Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556927/Gau-12363.inp" -scrdir="/scratch/webmo-13362/556927/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12364. 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 19-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=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=1,6=6,7=1,11=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; ------------------------------------------- C6H8OCl(-1) 2-chlorocyclohexanone enolate 2 ------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 O 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Cl 1 B15 2 A14 3 D13 0 Variables: B1 1.50198 B2 1.33971 B3 1.50584 B4 1.53579 B5 1.53481 B6 1.11666 B7 1.11637 B8 1.11653 B9 1.11669 B10 1.11546 B11 1.11572 B12 1.10237 B13 1.50125 B14 1.1149 B15 1.79933 A1 122.59713 A2 123.58597 A3 112.0523 A4 111.94473 A5 110.26589 A6 110.6835 A7 109.01358 A8 110.72036 A9 107.828 A10 109.43909 A11 118.17909 A12 118.68846 A13 107.88492 A14 109.36009 D1 1.50829 D2 -14.69366 D3 -19.25078 D4 170.67745 D5 -70.50253 D6 57.3935 D7 174.91346 D8 106.76783 D9 -136.34181 D10 178.18139 D11 160.57359 D12 102.71748 D13 -142.46446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 estimate D2E/DX2 ! ! R2 R(1,6) 1.5348 estimate D2E/DX2 ! ! R3 R(1,15) 1.1149 estimate D2E/DX2 ! ! R4 R(1,16) 1.7993 estimate D2E/DX2 ! ! R5 R(2,3) 1.3397 estimate D2E/DX2 ! ! R6 R(2,14) 1.5013 estimate D2E/DX2 ! ! R7 R(3,4) 1.5058 estimate D2E/DX2 ! ! R8 R(3,13) 1.1024 estimate D2E/DX2 ! ! R9 R(4,5) 1.5358 estimate D2E/DX2 ! ! R10 R(4,11) 1.1155 estimate D2E/DX2 ! ! R11 R(4,12) 1.1157 estimate D2E/DX2 ! ! R12 R(5,6) 1.5349 estimate D2E/DX2 ! ! R13 R(5,9) 1.1165 estimate D2E/DX2 ! ! R14 R(5,10) 1.1167 estimate D2E/DX2 ! ! R15 R(6,7) 1.1167 estimate D2E/DX2 ! ! R16 R(6,8) 1.1164 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.9447 estimate D2E/DX2 ! ! A2 A(2,1,15) 107.8849 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.3601 estimate D2E/DX2 ! ! A4 A(6,1,15) 110.6456 estimate D2E/DX2 ! ! A5 A(6,1,16) 110.8215 estimate D2E/DX2 ! ! A6 A(15,1,16) 105.9656 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.5971 estimate D2E/DX2 ! ! A8 A(1,2,14) 118.6885 estimate D2E/DX2 ! ! A9 A(3,2,14) 118.7142 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.586 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.1791 estimate D2E/DX2 ! ! A12 A(4,3,13) 118.1545 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0523 estimate D2E/DX2 ! ! A14 A(3,4,11) 107.828 estimate D2E/DX2 ! ! A15 A(3,4,12) 109.4391 estimate D2E/DX2 ! ! A16 A(5,4,11) 110.2162 estimate D2E/DX2 ! ! A17 A(5,4,12) 109.4899 estimate D2E/DX2 ! ! A18 A(11,4,12) 107.7058 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.1018 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.8948 estimate D2E/DX2 ! ! A21 A(4,5,10) 109.9977 estimate D2E/DX2 ! ! A22 A(6,5,9) 109.0136 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.7204 estimate D2E/DX2 ! ! A24 A(9,5,10) 107.0571 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.2252 estimate D2E/DX2 ! ! A26 A(1,6,7) 110.2659 estimate D2E/DX2 ! ! A27 A(1,6,8) 110.6835 estimate D2E/DX2 ! ! A28 A(5,6,7) 110.391 estimate D2E/DX2 ! ! A29 A(5,6,8) 108.7503 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.5014 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -19.2508 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 160.5736 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 102.7175 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -77.4581 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -142.4645 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 37.3599 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 49.203 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 170.6774 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -70.5025 estimate D2E/DX2 ! ! D10 D(15,1,6,5) -71.1699 estimate D2E/DX2 ! ! D11 D(15,1,6,7) 50.3045 estimate D2E/DX2 ! ! D12 D(15,1,6,8) 169.1245 estimate D2E/DX2 ! ! D13 D(16,1,6,5) 171.5872 estimate D2E/DX2 ! ! D14 D(16,1,6,7) -66.9384 estimate D2E/DX2 ! ! D15 D(16,1,6,8) 51.8816 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 1.5083 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 178.1814 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -178.316 estimate D2E/DX2 ! ! D19 D(14,2,3,13) -1.6429 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -14.6937 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 106.7678 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -136.3418 estimate D2E/DX2 ! ! D23 D(13,3,4,5) 168.6325 estimate D2E/DX2 ! ! D24 D(13,3,4,11) -69.906 estimate D2E/DX2 ! ! D25 D(13,3,4,12) 46.9843 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 45.0189 estimate D2E/DX2 ! ! D27 D(3,4,5,9) -75.0733 estimate D2E/DX2 ! ! D28 D(3,4,5,10) 167.3033 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -75.0596 estimate D2E/DX2 ! ! D30 D(11,4,5,9) 164.8482 estimate D2E/DX2 ! ! D31 D(11,4,5,10) 47.2248 estimate D2E/DX2 ! ! D32 D(12,4,5,6) 166.6379 estimate D2E/DX2 ! ! D33 D(12,4,5,9) 46.5457 estimate D2E/DX2 ! ! D34 D(12,4,5,10) -71.0777 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -63.2301 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 175.3713 estimate D2E/DX2 ! ! D37 D(4,5,6,8) 57.6612 estimate D2E/DX2 ! ! D38 D(9,5,6,1) 57.3935 estimate D2E/DX2 ! ! D39 D(9,5,6,7) -64.0051 estimate D2E/DX2 ! ! D40 D(9,5,6,8) 178.2848 estimate D2E/DX2 ! ! D41 D(10,5,6,1) 174.9135 estimate D2E/DX2 ! ! D42 D(10,5,6,7) 53.5149 estimate D2E/DX2 ! ! D43 D(10,5,6,8) -64.1952 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= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.501983 3 6 0 1.128681 0.000000 2.223725 4 6 0 2.506053 0.033019 1.616009 5 6 0 2.482447 -0.295220 0.115889 6 6 0 1.344008 0.469369 -0.573579 7 1 0 1.373952 0.300084 -1.676927 8 1 0 1.487682 1.562383 -0.397603 9 1 0 2.325887 -1.390929 -0.030881 10 1 0 3.466431 -0.040120 -0.346382 11 1 0 2.927750 1.052441 1.780945 12 1 0 3.163445 -0.696007 2.146284 13 1 0 1.044026 0.030838 3.322406 14 8 0 -1.316956 0.004037 2.222654 15 1 0 -0.233578 -1.034997 -0.342394 16 17 0 -1.346147 1.034262 -0.596487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501983 0.000000 3 C 2.493767 1.339714 0.000000 4 C 2.982093 2.508863 1.505842 0.000000 5 C 2.502625 2.858489 2.522461 1.535793 0.000000 6 C 1.534815 2.516867 2.844570 2.516952 1.534929 7 H 2.188579 3.476098 3.919859 3.492335 2.190282 8 H 2.193702 2.874485 3.072667 2.725925 2.168852 9 H 2.710237 3.113536 2.907100 2.184567 1.116526 10 H 3.483925 3.928640 3.474498 2.186014 1.116689 11 H 3.584846 3.123648 2.130807 1.115462 2.187898 12 H 3.885659 3.302565 2.151903 1.115722 2.178737 13 H 3.482718 2.098781 1.102369 2.247069 3.529465 14 O 2.583520 1.501251 2.445640 3.870949 4.354707 15 H 1.114904 2.127793 3.084143 3.532928 2.852033 16 Cl 1.799334 2.699145 3.892051 4.553797 4.114989 6 7 8 9 10 6 C 0.000000 7 H 1.116661 0.000000 8 H 1.116373 1.800834 0.000000 9 H 2.172398 2.544635 3.091783 0.000000 10 H 2.194511 2.502910 2.546779 1.795847 0.000000 11 H 2.896894 3.864869 2.660810 3.100808 2.451405 12 H 3.473630 4.337214 3.792080 2.434023 2.595260 13 H 3.932047 5.017437 4.047336 3.861233 4.396941 14 O 3.887952 4.747142 4.142485 4.504958 5.429796 15 H 2.192109 2.479429 3.116435 2.602804 3.831432 16 Cl 2.748919 3.017499 2.889473 4.436811 4.937383 11 12 13 14 15 11 H 0.000000 12 H 1.801693 0.000000 13 H 2.639734 2.530515 0.000000 14 O 4.394518 4.535403 2.604689 0.000000 15 H 4.342806 4.224713 4.024802 2.971997 0.000000 16 Cl 4.890676 5.554551 4.698670 3.001628 2.363091 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490676 -0.379497 0.447477 2 6 0 -0.012988 1.009944 0.135675 3 6 0 1.257221 1.279438 -0.194138 4 6 0 2.326620 0.226711 -0.319488 5 6 0 1.900218 -1.106500 0.312484 6 6 0 0.462494 -1.450264 -0.100775 7 1 0 0.176566 -2.457687 0.286881 8 1 0 0.409651 -1.491936 -1.215117 9 1 0 1.951064 -1.032887 1.425420 10 1 0 2.604138 -1.917148 0.005334 11 1 0 2.542853 0.087101 -1.404849 12 1 0 3.262328 0.587908 0.169205 13 1 0 1.521782 2.321321 -0.438480 14 8 0 -0.998938 2.140636 0.192179 15 1 0 -0.586460 -0.468221 1.554709 16 17 0 -2.149868 -0.601914 -0.212232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5910463 1.4207731 0.9741110 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 432.7373220917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.490676 -0.379497 0.447477 2 C 2 1.9255 1.100 -0.012988 1.009944 0.135675 3 C 3 1.9255 1.100 1.257221 1.279438 -0.194138 4 C 4 1.9255 1.100 2.326620 0.226711 -0.319488 5 C 5 1.9255 1.100 1.900218 -1.106500 0.312484 6 C 6 1.9255 1.100 0.462494 -1.450264 -0.100775 7 H 7 1.4430 1.100 0.176566 -2.457687 0.286881 8 H 8 1.4430 1.100 0.409651 -1.491936 -1.215117 9 H 9 1.4430 1.100 1.951064 -1.032887 1.425420 10 H 10 1.4430 1.100 2.604138 -1.917148 0.005334 11 H 11 1.4430 1.100 2.542853 0.087101 -1.404849 12 H 12 1.4430 1.100 3.262328 0.587908 0.169205 13 H 13 1.4430 1.100 1.521782 2.321321 -0.438480 14 O 14 1.7500 1.100 -0.998938 2.140636 0.192179 15 H 15 1.4430 1.100 -0.586460 -0.468221 1.554709 16 Cl 16 1.9735 1.100 -2.149868 -0.601914 -0.212232 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.07D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5330667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1317 1182. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1317 1182. Error on total polarization charges = 0.00982 SCF Done: E(RB3LYP) = -768.933684500 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0060 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51713 -19.00199 -10.22745 -10.18289 -10.17945 Alpha occ. eigenvalues -- -10.17764 -10.16762 -10.12564 -9.43391 -7.19730 Alpha occ. eigenvalues -- -7.18850 -7.18811 -0.85805 -0.80351 -0.78549 Alpha occ. eigenvalues -- -0.70432 -0.68059 -0.58605 -0.56941 -0.49148 Alpha occ. eigenvalues -- -0.44622 -0.42369 -0.41390 -0.39436 -0.37650 Alpha occ. eigenvalues -- -0.36902 -0.33721 -0.32453 -0.30701 -0.28905 Alpha occ. eigenvalues -- -0.28080 -0.25915 -0.23787 -0.14713 -0.13039 Alpha virt. eigenvalues -- 0.03921 0.07620 0.12102 0.12639 0.15887 Alpha virt. eigenvalues -- 0.16616 0.16986 0.17731 0.18727 0.20133 Alpha virt. eigenvalues -- 0.22378 0.24262 0.25672 0.27665 0.29218 Alpha virt. eigenvalues -- 0.36292 0.39913 0.44138 0.46397 0.47792 Alpha virt. eigenvalues -- 0.49067 0.54730 0.55820 0.56127 0.58909 Alpha virt. eigenvalues -- 0.61936 0.63800 0.64345 0.65591 0.67149 Alpha virt. eigenvalues -- 0.68110 0.69484 0.72393 0.75736 0.79523 Alpha virt. eigenvalues -- 0.82110 0.84230 0.84976 0.86571 0.87548 Alpha virt. eigenvalues -- 0.88523 0.91157 0.91452 0.92669 0.94207 Alpha virt. eigenvalues -- 0.94811 0.95910 0.97129 1.01224 1.07128 Alpha virt. eigenvalues -- 1.08662 1.10469 1.13064 1.14758 1.19057 Alpha virt. eigenvalues -- 1.20552 1.22308 1.31620 1.44264 1.45868 Alpha virt. eigenvalues -- 1.52117 1.53818 1.56016 1.66432 1.69746 Alpha virt. eigenvalues -- 1.73528 1.78895 1.83355 1.85399 1.88678 Alpha virt. eigenvalues -- 1.91991 1.93302 1.95240 1.96691 1.98920 Alpha virt. eigenvalues -- 1.99599 2.01693 2.04942 2.07832 2.15758 Alpha virt. eigenvalues -- 2.19013 2.21834 2.28080 2.34506 2.36579 Alpha virt. eigenvalues -- 2.38417 2.41072 2.46972 2.48521 2.53016 Alpha virt. eigenvalues -- 2.58168 2.59387 2.69962 2.73876 2.87332 Alpha virt. eigenvalues -- 2.99603 3.12639 3.85914 4.14296 4.20747 Alpha virt. eigenvalues -- 4.25508 4.33439 4.45706 4.51537 4.64872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.539497 0.207554 -0.090099 -0.018823 -0.024150 0.269838 2 C 0.207554 4.613702 0.636121 -0.008858 -0.016660 -0.010795 3 C -0.090099 0.636121 5.258484 0.282459 -0.034460 -0.004072 4 C -0.018823 -0.008858 0.282459 5.118443 0.361029 -0.042351 5 C -0.024150 -0.016660 -0.034460 0.361029 5.041964 0.341471 6 C 0.269838 -0.010795 -0.004072 -0.042351 0.341471 5.137543 7 H -0.031355 0.003249 0.000329 0.004836 -0.034561 0.360965 8 H -0.041080 -0.002853 -0.000012 -0.003844 -0.040502 0.374142 9 H -0.002089 -0.000450 0.000594 -0.039477 0.372681 -0.046568 10 H 0.004684 0.000489 0.003662 -0.031721 0.362704 -0.034391 11 H 0.001896 -0.003987 -0.043150 0.346509 -0.029923 -0.009742 12 H -0.000728 0.001636 -0.037838 0.360937 -0.035316 0.007030 13 H 0.010575 -0.034229 0.329529 -0.060521 0.005000 -0.000551 14 O -0.074621 0.355565 -0.056970 0.004382 -0.000077 0.002319 15 H 0.347663 -0.032869 -0.003064 0.001123 -0.005633 -0.030563 16 Cl 0.176021 -0.053587 0.004228 -0.000852 0.006968 -0.061457 7 8 9 10 11 12 1 C -0.031355 -0.041080 -0.002089 0.004684 0.001896 -0.000728 2 C 0.003249 -0.002853 -0.000450 0.000489 -0.003987 0.001636 3 C 0.000329 -0.000012 0.000594 0.003662 -0.043150 -0.037838 4 C 0.004836 -0.003844 -0.039477 -0.031721 0.346509 0.360937 5 C -0.034561 -0.040502 0.372681 0.362704 -0.029923 -0.035316 6 C 0.360965 0.374142 -0.046568 -0.034391 -0.009742 0.007030 7 H 0.611699 -0.035238 -0.003541 -0.004149 -0.000264 -0.000121 8 H -0.035238 0.595824 0.005660 -0.003385 0.004095 0.000074 9 H -0.003541 0.005660 0.614946 -0.034211 0.005881 -0.006831 10 H -0.004149 -0.003385 -0.034211 0.614779 -0.003271 -0.002222 11 H -0.000264 0.004095 0.005881 -0.003271 0.663637 -0.046161 12 H -0.000121 0.000074 -0.006831 -0.002222 -0.046161 0.650949 13 H 0.000015 -0.000102 -0.000035 -0.000153 0.001449 -0.003353 14 O -0.000038 0.000017 -0.000030 0.000001 -0.000010 -0.000035 15 H -0.003897 0.005084 0.003273 -0.000234 -0.000105 0.000161 16 Cl -0.000304 0.000983 0.000206 -0.000134 0.000160 -0.000008 13 14 15 16 1 C 0.010575 -0.074621 0.347663 0.176021 2 C -0.034229 0.355565 -0.032869 -0.053587 3 C 0.329529 -0.056970 -0.003064 0.004228 4 C -0.060521 0.004382 0.001123 -0.000852 5 C 0.005000 -0.000077 -0.005633 0.006968 6 C -0.000551 0.002319 -0.030563 -0.061457 7 H 0.000015 -0.000038 -0.003897 -0.000304 8 H -0.000102 0.000017 0.005084 0.000983 9 H -0.000035 -0.000030 0.003273 0.000206 10 H -0.000153 0.000001 -0.000234 -0.000134 11 H 0.001449 -0.000010 -0.000105 0.000160 12 H -0.003353 -0.000035 0.000161 -0.000008 13 H 0.686973 0.001110 -0.000263 -0.000273 14 O 0.001110 8.615370 0.001811 0.013173 15 H -0.000263 0.001811 0.595570 -0.054213 16 Cl -0.000273 0.013173 -0.054213 17.132802 Mulliken charges: 1 1 C -0.274784 2 C 0.345972 3 C -0.245741 4 C -0.273270 5 C -0.270534 6 C -0.252817 7 H 0.132376 8 H 0.141137 9 H 0.129991 10 H 0.127553 11 H 0.112985 12 H 0.111827 13 H 0.064830 14 O -0.861967 15 H 0.176157 16 Cl -0.163712 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098627 2 C 0.345972 3 C -0.180912 4 C -0.048459 5 C -0.012990 6 C 0.020696 14 O -0.861967 16 Cl -0.163712 Electronic spatial extent (au): = 1201.3598 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3866 Y= -8.5018 Z= 0.3328 Tot= 10.0700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7378 YY= -76.1550 ZZ= -56.9337 XY= 5.2107 XZ= -0.0006 YZ= -1.9571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4623 YY= -8.8795 ZZ= 10.3418 XY= 5.2107 XZ= -0.0006 YZ= -1.9571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0316 YYY= -41.1452 ZZZ= 1.8993 XYY= 15.2584 XXY= -6.7216 XXZ= -0.4123 XZZ= -4.0613 YZZ= -3.0870 YYZ= -3.6768 XYZ= 1.8669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.3793 YYYY= -625.7074 ZZZZ= -112.7725 XXXY= 1.0823 XXXZ= 10.0232 YYYX= 32.7584 YYYZ= -8.9991 ZZZX= 0.8151 ZZZY= 0.8526 XXYY= -270.2645 XXZZ= -179.3124 YYZZ= -113.6142 XXYZ= -0.1171 YYXZ= 1.6166 ZZXY= -0.7194 N-N= 4.327373220917D+02 E-N=-2.690704010998D+03 KE= 7.643490545064D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011422833 -0.018079978 0.006005123 2 6 -0.112244148 0.004697845 0.071998208 3 6 0.017165596 -0.000247987 0.004229062 4 6 0.005142184 -0.001927057 0.009514298 5 6 0.008049256 -0.004311631 -0.002670604 6 6 0.003557883 0.003447766 -0.013486560 7 1 -0.001173752 0.003244313 0.011399481 8 1 -0.004536874 -0.010880589 -0.001820269 9 1 0.002309714 0.010089930 0.001865044 10 1 -0.011116575 -0.002901223 0.002971830 11 1 0.004874570 -0.007998108 -0.003098060 12 1 -0.000871401 0.008798837 -0.004705542 13 1 0.000288150 -0.001819978 -0.009068536 14 8 0.087319157 -0.003691276 -0.058795248 15 1 0.000768148 0.012550129 -0.001867125 16 17 -0.010954742 0.009029006 -0.012471101 ------------------------------------------------------------------- Cartesian Forces: Max 0.112244148 RMS 0.025601458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104835121 RMS 0.012426101 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00529 0.00612 0.01245 0.01298 0.01753 Eigenvalues --- 0.03113 0.03166 0.04304 0.04723 0.04935 Eigenvalues --- 0.05294 0.05814 0.06082 0.07507 0.07730 Eigenvalues --- 0.07882 0.09332 0.09389 0.10624 0.11972 Eigenvalues --- 0.15218 0.15977 0.19213 0.19396 0.23336 Eigenvalues --- 0.25000 0.26169 0.27897 0.28197 0.28317 Eigenvalues --- 0.31175 0.31710 0.31902 0.31905 0.31919 Eigenvalues --- 0.31934 0.32002 0.32029 0.32086 0.32246 Eigenvalues --- 0.33421 0.55076 RFO step: Lambda=-4.00189834D-02 EMin= 5.28855050D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.03083946 RMS(Int)= 0.00660380 Iteration 2 RMS(Cart)= 0.00637059 RMS(Int)= 0.00026085 Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.00026040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83834 0.01108 0.00000 0.02820 0.02828 2.86661 R2 2.90038 -0.00130 0.00000 -0.00607 -0.00604 2.89434 R3 2.10686 -0.01123 0.00000 -0.02782 -0.02782 2.07905 R4 3.40025 0.01751 0.00000 0.05189 0.05189 3.45214 R5 2.53169 0.02023 0.00000 0.03112 0.03124 2.56294 R6 2.83695 -0.10484 0.00000 -0.25856 -0.25856 2.57839 R7 2.84563 0.00616 0.00000 0.01757 0.01761 2.86324 R8 2.08318 -0.00911 0.00000 -0.02177 -0.02177 2.06141 R9 2.90223 -0.00129 0.00000 -0.00463 -0.00465 2.89758 R10 2.10792 -0.00591 0.00000 -0.01467 -0.01467 2.09324 R11 2.10841 -0.00851 0.00000 -0.02112 -0.02112 2.08729 R12 2.90059 0.00018 0.00000 -0.00163 -0.00187 2.89872 R13 2.10993 -0.01048 0.00000 -0.02609 -0.02609 2.08384 R14 2.11024 -0.01168 0.00000 -0.02909 -0.02909 2.08115 R15 2.11018 -0.01179 0.00000 -0.02935 -0.02935 2.08083 R16 2.10964 -0.01152 0.00000 -0.02867 -0.02867 2.08097 A1 1.95380 0.00392 0.00000 0.01367 0.01369 1.96749 A2 1.88295 0.00105 0.00000 0.01758 0.01765 1.90060 A3 1.90869 0.00658 0.00000 0.03853 0.03875 1.94744 A4 1.93113 -0.00336 0.00000 -0.02031 -0.02047 1.91066 A5 1.93420 -0.00689 0.00000 -0.02694 -0.02772 1.90648 A6 1.84945 -0.00130 0.00000 -0.02282 -0.02385 1.82560 A7 2.13972 -0.01131 0.00000 -0.03354 -0.03356 2.10617 A8 2.07150 -0.00803 0.00000 -0.02538 -0.02559 2.04591 A9 2.07195 0.01934 0.00000 0.05901 0.05873 2.13069 A10 2.15698 0.00530 0.00000 0.02183 0.02193 2.17891 A11 2.06261 -0.00312 0.00000 -0.01277 -0.01285 2.04976 A12 2.06218 -0.00218 0.00000 -0.00851 -0.00857 2.05362 A13 1.95568 -0.00326 0.00000 -0.01079 -0.01086 1.94482 A14 1.88195 0.00473 0.00000 0.03488 0.03486 1.91682 A15 1.91007 0.00370 0.00000 0.02072 0.02071 1.93078 A16 1.92364 -0.00193 0.00000 -0.01461 -0.01442 1.90921 A17 1.91096 -0.00018 0.00000 -0.00506 -0.00518 1.90578 A18 1.87982 -0.00298 0.00000 -0.02515 -0.02568 1.85414 A19 1.92164 0.00470 0.00000 0.01054 0.01036 1.93200 A20 1.91803 -0.00117 0.00000 -0.00590 -0.00589 1.91214 A21 1.91982 -0.00081 0.00000 0.00699 0.00711 1.92693 A22 1.90265 -0.00158 0.00000 -0.00103 -0.00098 1.90167 A23 1.93243 -0.00175 0.00000 -0.00783 -0.00783 1.92460 A24 1.86850 0.00044 0.00000 -0.00334 -0.00338 1.86512 A25 1.90634 0.00282 0.00000 0.00911 0.00920 1.91554 A26 1.92450 -0.00170 0.00000 -0.00362 -0.00369 1.92081 A27 1.93179 -0.00215 0.00000 -0.01740 -0.01752 1.91427 A28 1.92669 -0.00026 0.00000 0.00506 0.00510 1.93178 A29 1.89805 0.00111 0.00000 0.01024 0.01022 1.90827 A30 1.87625 0.00014 0.00000 -0.00346 -0.00358 1.87267 D1 -0.33599 0.00027 0.00000 0.00153 0.00164 -0.33435 D2 2.80254 0.00226 0.00000 0.03573 0.03513 2.83766 D3 1.79276 -0.00073 0.00000 -0.00333 -0.00312 1.78964 D4 -1.35190 0.00125 0.00000 0.03088 0.03036 -1.32154 D5 -2.48647 0.00171 0.00000 -0.00086 -0.00075 -2.48722 D6 0.65205 0.00369 0.00000 0.03335 0.03274 0.68479 D7 0.85875 -0.00094 0.00000 -0.00659 -0.00663 0.85213 D8 2.97888 -0.00052 0.00000 0.00327 0.00332 2.98221 D9 -1.23050 -0.00277 0.00000 -0.01427 -0.01413 -1.24463 D10 -1.24215 -0.00261 0.00000 -0.02417 -0.02400 -1.26615 D11 0.87798 -0.00219 0.00000 -0.01430 -0.01405 0.86393 D12 2.95178 -0.00444 0.00000 -0.03184 -0.03151 2.92027 D13 2.99476 0.00535 0.00000 0.03336 0.03284 3.02760 D14 -1.16830 0.00577 0.00000 0.04323 0.04279 -1.12551 D15 0.90551 0.00352 0.00000 0.02569 0.02533 0.93084 D16 0.02632 0.00128 0.00000 0.00744 0.00750 0.03382 D17 3.10985 0.00125 0.00000 0.01868 0.01884 3.12869 D18 -3.11220 -0.00066 0.00000 -0.02663 -0.02749 -3.13970 D19 -0.02867 -0.00068 0.00000 -0.01539 -0.01616 -0.04483 D20 -0.25645 -0.00039 0.00000 -0.00551 -0.00571 -0.26216 D21 1.86345 -0.00165 0.00000 -0.00705 -0.00723 1.85622 D22 -2.37961 -0.00057 0.00000 -0.00630 -0.00617 -2.38578 D23 2.94319 -0.00033 0.00000 -0.01662 -0.01694 2.92625 D24 -1.22009 -0.00159 0.00000 -0.01815 -0.01846 -1.23855 D25 0.82003 -0.00051 0.00000 -0.01741 -0.01740 0.80263 D26 0.78573 -0.00089 0.00000 -0.00428 -0.00428 0.78145 D27 -1.31028 -0.00117 0.00000 -0.00592 -0.00585 -1.31612 D28 2.91999 -0.00052 0.00000 -0.00249 -0.00242 2.91758 D29 -1.31004 -0.00341 0.00000 -0.03132 -0.03132 -1.34136 D30 2.87714 -0.00368 0.00000 -0.03296 -0.03288 2.84426 D31 0.82423 -0.00303 0.00000 -0.02953 -0.02946 0.79477 D32 2.90838 0.00151 0.00000 0.01129 0.01113 2.91951 D33 0.81238 0.00123 0.00000 0.00965 0.00956 0.82194 D34 -1.24054 0.00188 0.00000 0.01309 0.01299 -1.22755 D35 -1.10357 -0.00069 0.00000 0.00489 0.00499 -1.09858 D36 3.06081 -0.00025 0.00000 0.00027 0.00028 3.06108 D37 1.00638 -0.00093 0.00000 -0.00459 -0.00455 1.00183 D38 1.00171 -0.00022 0.00000 0.00348 0.00353 1.00524 D39 -1.11710 0.00022 0.00000 -0.00114 -0.00119 -1.11829 D40 3.11166 -0.00046 0.00000 -0.00600 -0.00602 3.10564 D41 3.05282 -0.00166 0.00000 -0.00580 -0.00570 3.04712 D42 0.93401 -0.00122 0.00000 -0.01042 -0.01041 0.92360 D43 -1.12042 -0.00190 0.00000 -0.01528 -0.01524 -1.13566 Item Value Threshold Converged? Maximum Force 0.104835 0.000450 NO RMS Force 0.012426 0.000300 NO Maximum Displacement 0.145973 0.001800 NO RMS Displacement 0.033815 0.001200 NO Predicted change in Energy=-2.187022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012059 0.007590 0.017663 2 6 0 -0.028593 0.007500 1.534520 3 6 0 1.130257 0.000696 2.239096 4 6 0 2.515794 0.034791 1.626851 5 6 0 2.474781 -0.292319 0.129378 6 6 0 1.331429 0.463456 -0.559473 7 1 0 1.352419 0.293192 -1.647157 8 1 0 1.457952 1.544912 -0.394870 9 1 0 2.321857 -1.375740 -0.007750 10 1 0 3.437081 -0.042984 -0.344607 11 1 0 2.966255 1.036249 1.772307 12 1 0 3.184259 -0.681514 2.136833 13 1 0 1.057006 0.013481 3.327409 14 8 0 -1.248256 -0.022407 2.145408 15 1 0 -0.240025 -1.007127 -0.341205 16 17 0 -1.346475 1.049384 -0.668761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516947 0.000000 3 C 2.497938 1.356247 0.000000 4 C 2.996710 2.546208 1.515164 0.000000 5 C 2.507349 2.886381 2.518831 1.533332 0.000000 6 C 1.531620 2.538181 2.843696 2.523190 1.533937 7 H 2.171404 3.480213 3.903572 3.484156 2.181421 8 H 2.166674 2.880278 3.070792 2.736211 2.164299 9 H 2.713192 3.133140 2.891851 2.167747 1.102720 10 H 3.468481 3.942660 3.463938 2.177491 1.101296 11 H 3.606559 3.175528 2.158970 1.107697 2.169298 12 H 3.896433 3.340649 2.166747 1.104544 2.164418 13 H 3.478125 2.095951 1.090851 2.240629 3.511553 14 O 2.460971 1.364425 2.380469 3.800032 4.242432 15 H 1.100185 2.143016 3.090523 3.543074 2.846501 16 Cl 1.826795 2.770701 3.961008 4.606123 4.127855 6 7 8 9 10 6 C 0.000000 7 H 1.101130 0.000000 8 H 1.101203 1.773742 0.000000 9 H 2.160552 2.532350 3.070244 0.000000 10 H 2.176331 2.481021 2.537890 1.770151 0.000000 11 H 2.904814 3.853483 2.688935 3.066193 2.422343 12 H 3.466122 4.315584 3.787694 2.413487 2.574721 13 H 3.922453 4.991174 4.044923 3.827933 4.376260 14 O 3.769246 4.609410 4.029028 4.383298 5.305938 15 H 2.163267 2.435614 3.065764 2.609656 3.801406 16 Cl 2.743434 2.968689 2.861010 4.446889 4.917393 11 12 13 14 15 11 H 0.000000 12 H 1.769496 0.000000 13 H 2.666389 2.534895 0.000000 14 O 4.361428 4.481259 2.590878 0.000000 15 H 4.350005 4.239388 4.022768 2.858224 0.000000 16 Cl 4.955666 5.603117 4.776945 3.012961 2.358127 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513643 -0.312033 0.438770 2 6 0 0.029901 1.067145 0.116969 3 6 0 1.335826 1.237959 -0.206743 4 6 0 2.352112 0.120246 -0.323364 5 6 0 1.837928 -1.173725 0.318788 6 6 0 0.382111 -1.438301 -0.085638 7 1 0 0.039175 -2.407810 0.307979 8 1 0 0.311831 -1.487319 -1.183503 9 1 0 1.894962 -1.088927 1.416762 10 1 0 2.474705 -2.024785 0.030578 11 1 0 2.585014 -0.065948 -1.390173 12 1 0 3.304908 0.409246 0.154838 13 1 0 1.667540 2.250517 -0.440509 14 8 0 -0.838257 2.116125 0.204140 15 1 0 -0.621475 -0.406922 1.529538 16 17 0 -2.205648 -0.536165 -0.212430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6478307 1.4040873 0.9733677 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 434.1914360469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.513643 -0.312033 0.438770 2 C 2 1.9255 1.100 0.029901 1.067145 0.116969 3 C 3 1.9255 1.100 1.335826 1.237959 -0.206743 4 C 4 1.9255 1.100 2.352112 0.120246 -0.323364 5 C 5 1.9255 1.100 1.837928 -1.173725 0.318788 6 C 6 1.9255 1.100 0.382111 -1.438301 -0.085638 7 H 7 1.4430 1.100 0.039175 -2.407810 0.307979 8 H 8 1.4430 1.100 0.311831 -1.487319 -1.183503 9 H 9 1.4430 1.100 1.894962 -1.088927 1.416762 10 H 10 1.4430 1.100 2.474705 -2.024785 0.030578 11 H 11 1.4430 1.100 2.585014 -0.065948 -1.390173 12 H 12 1.4430 1.100 3.304908 0.409246 0.154838 13 H 13 1.4430 1.100 1.667540 2.250517 -0.440509 14 O 14 1.7500 1.100 -0.838257 2.116125 0.204140 15 H 15 1.4430 1.100 -0.621475 -0.406922 1.529538 16 Cl 16 1.9735 1.100 -2.205648 -0.536165 -0.212430 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 0.002788 -0.000177 0.023028 Ang= 2.66 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1254 635. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 806 457. Error on total polarization charges = 0.01014 SCF Done: E(RB3LYP) = -768.962288278 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016348632 -0.010119188 0.000558770 2 6 -0.075997819 0.002935896 0.043640245 3 6 0.020226325 0.000593513 -0.004451604 4 6 -0.004208690 0.000166067 0.004768380 5 6 0.002065166 -0.001048902 -0.000304991 6 6 0.000828799 0.000153622 -0.005237322 7 1 -0.000087074 0.001223517 0.002276312 8 1 -0.001084374 -0.001927749 -0.000197215 9 1 0.000601230 0.001869599 0.000334336 10 1 -0.002430174 -0.000444464 -0.000326548 11 1 0.003645318 -0.001874050 -0.001481743 12 1 0.000827313 0.002575676 -0.000814203 13 1 -0.000863403 -0.001989833 -0.000847216 14 8 0.048973549 -0.000547762 -0.032328551 15 1 -0.002534407 0.004028346 -0.001222958 16 17 -0.006310392 0.004405712 -0.004365692 ------------------------------------------------------------------- Cartesian Forces: Max 0.075997819 RMS 0.015918132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058240593 RMS 0.006976612 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.86D-02 DEPred=-2.19D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7270D-01 Trust test= 1.31D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.00604 0.01234 0.01316 0.01789 Eigenvalues --- 0.03097 0.03129 0.04264 0.04651 0.04914 Eigenvalues --- 0.05277 0.05865 0.06041 0.07613 0.07837 Eigenvalues --- 0.07981 0.09177 0.09417 0.10761 0.12007 Eigenvalues --- 0.15545 0.15621 0.16218 0.19323 0.19898 Eigenvalues --- 0.24316 0.25757 0.26538 0.27991 0.28216 Eigenvalues --- 0.28382 0.31232 0.31742 0.31903 0.31913 Eigenvalues --- 0.31928 0.31986 0.32020 0.32070 0.32965 Eigenvalues --- 0.34246 0.54666 RFO step: Lambda=-5.43258135D-03 EMin= 5.28381687D-03 Quartic linear search produced a step of 0.64414. Iteration 1 RMS(Cart)= 0.02445632 RMS(Int)= 0.00466944 Iteration 2 RMS(Cart)= 0.00437775 RMS(Int)= 0.00043689 Iteration 3 RMS(Cart)= 0.00002195 RMS(Int)= 0.00043616 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86661 0.00822 0.01822 0.01735 0.03598 2.90260 R2 2.89434 0.00013 -0.00389 0.00538 0.00138 2.89572 R3 2.07905 -0.00279 -0.01792 0.01051 -0.00740 2.07165 R4 3.45214 0.00876 0.03343 0.00440 0.03783 3.48997 R5 2.56294 0.01605 0.02013 0.02371 0.04416 2.60709 R6 2.57839 -0.05824 -0.16655 -0.06432 -0.23088 2.34751 R7 2.86324 0.00038 0.01135 -0.01250 -0.00118 2.86206 R8 2.06141 -0.00081 -0.01402 0.01505 0.00103 2.06244 R9 2.89758 0.00032 -0.00300 0.00532 0.00181 2.89938 R10 2.09324 -0.00041 -0.00945 0.01094 0.00148 2.09473 R11 2.08729 -0.00154 -0.01361 0.01089 -0.00271 2.08457 R12 2.89872 -0.00086 -0.00121 -0.00566 -0.00692 2.89181 R13 2.08384 -0.00197 -0.01681 0.01315 -0.00365 2.08019 R14 2.08115 -0.00208 -0.01874 0.01523 -0.00350 2.07764 R15 2.08083 -0.00244 -0.01891 0.01363 -0.00528 2.07556 R16 2.08097 -0.00204 -0.01847 0.01506 -0.00341 2.07757 A1 1.96749 0.00583 0.00882 0.02537 0.03444 2.00193 A2 1.90060 -0.00053 0.01137 -0.01683 -0.00631 1.89429 A3 1.94744 -0.00144 0.02496 -0.06263 -0.03790 1.90954 A4 1.91066 -0.00111 -0.01319 0.03656 0.02232 1.93297 A5 1.90648 -0.00241 -0.01785 0.00743 -0.01022 1.89626 A6 1.82560 -0.00086 -0.01536 0.01053 -0.00559 1.82001 A7 2.10617 -0.01176 -0.02162 -0.04179 -0.06334 2.04283 A8 2.04591 -0.00313 -0.01648 0.00508 -0.01271 2.03320 A9 2.13069 0.01485 0.03783 0.03927 0.07565 2.20634 A10 2.17891 0.00459 0.01412 0.01159 0.02601 2.20491 A11 2.04976 -0.00326 -0.00828 -0.01375 -0.02236 2.02740 A12 2.05362 -0.00130 -0.00552 0.00070 -0.00520 2.04842 A13 1.94482 0.00002 -0.00699 0.00941 0.00210 1.94692 A14 1.91682 0.00246 0.02246 -0.01666 0.00591 1.92272 A15 1.93078 0.00072 0.01334 -0.01595 -0.00257 1.92821 A16 1.90921 -0.00136 -0.00929 0.00415 -0.00516 1.90405 A17 1.90578 -0.00061 -0.00334 -0.00022 -0.00335 1.90243 A18 1.85414 -0.00133 -0.01654 0.01991 0.00299 1.85713 A19 1.93200 0.00139 0.00667 -0.01173 -0.00538 1.92662 A20 1.91214 -0.00050 -0.00379 0.00775 0.00388 1.91602 A21 1.92693 0.00040 0.00458 -0.00172 0.00309 1.93002 A22 1.90167 -0.00036 -0.00063 -0.00402 -0.00452 1.89715 A23 1.92460 -0.00108 -0.00504 0.00216 -0.00284 1.92176 A24 1.86512 0.00009 -0.00218 0.00832 0.00606 1.87119 A25 1.91554 0.00034 0.00592 -0.01971 -0.01427 1.90126 A26 1.92081 -0.00002 -0.00238 0.00358 0.00130 1.92211 A27 1.91427 -0.00067 -0.01129 0.02463 0.01327 1.92754 A28 1.93178 -0.00014 0.00328 -0.00994 -0.00683 1.92495 A29 1.90827 0.00061 0.00658 -0.00573 0.00136 1.90963 A30 1.87267 -0.00014 -0.00230 0.00821 0.00570 1.87838 D1 -0.33435 -0.00041 0.00106 -0.01944 -0.01854 -0.35288 D2 2.83766 0.00049 0.02263 -0.11325 -0.08950 2.74816 D3 1.78964 0.00167 -0.00201 0.03191 0.02939 1.81902 D4 -1.32154 0.00256 0.01956 -0.06190 -0.04158 -1.36312 D5 -2.48722 -0.00050 -0.00048 -0.00052 -0.00123 -2.48845 D6 0.68479 0.00039 0.02109 -0.09433 -0.07220 0.61259 D7 0.85213 0.00107 -0.00427 0.03090 0.02729 0.87942 D8 2.98221 0.00110 0.00214 0.00792 0.01044 2.99265 D9 -1.24463 0.00052 -0.00910 0.03488 0.02636 -1.21828 D10 -1.26615 -0.00138 -0.01546 0.00955 -0.00575 -1.27190 D11 0.86393 -0.00134 -0.00905 -0.01344 -0.02260 0.84133 D12 2.92027 -0.00193 -0.02030 0.01353 -0.00668 2.91359 D13 3.02760 0.00155 0.02115 -0.02671 -0.00544 3.02216 D14 -1.12551 0.00159 0.02756 -0.04970 -0.02229 -1.14779 D15 0.93084 0.00100 0.01632 -0.02273 -0.00637 0.92446 D16 0.03382 0.00057 0.00483 0.00471 0.00902 0.04284 D17 3.12869 0.00106 0.01213 -0.03349 -0.02189 3.10680 D18 -3.13970 -0.00072 -0.01771 0.10246 0.08604 -3.05365 D19 -0.04483 -0.00023 -0.01041 0.06426 0.05514 0.01030 D20 -0.26216 -0.00058 -0.00368 -0.00594 -0.00955 -0.27171 D21 1.85622 -0.00062 -0.00466 -0.00580 -0.01064 1.84558 D22 -2.38578 -0.00032 -0.00397 -0.00104 -0.00493 -2.39072 D23 2.92625 -0.00103 -0.01091 0.03268 0.02209 2.94835 D24 -1.23855 -0.00107 -0.01189 0.03282 0.02100 -1.21755 D25 0.80263 -0.00077 -0.01121 0.03759 0.02671 0.82934 D26 0.78145 0.00036 -0.00276 0.01722 0.01439 0.79583 D27 -1.31612 0.00026 -0.00377 0.02462 0.02089 -1.29523 D28 2.91758 0.00021 -0.00156 0.01081 0.00924 2.92681 D29 -1.34136 -0.00182 -0.02017 0.02920 0.00909 -1.33227 D30 2.84426 -0.00193 -0.02118 0.03660 0.01559 2.85985 D31 0.79477 -0.00197 -0.01897 0.02280 0.00394 0.79871 D32 2.91951 0.00087 0.00717 0.00317 0.01023 2.92974 D33 0.82194 0.00076 0.00616 0.01056 0.01674 0.83867 D34 -1.22755 0.00072 0.00837 -0.00324 0.00508 -1.22247 D35 -1.09858 0.00018 0.00322 -0.01447 -0.01100 -1.10958 D36 3.06108 0.00007 0.00018 0.00066 0.00103 3.06211 D37 1.00183 -0.00005 -0.00293 0.00006 -0.00269 0.99914 D38 1.00524 0.00019 0.00227 -0.01476 -0.01241 0.99283 D39 -1.11829 0.00008 -0.00077 0.00037 -0.00037 -1.11866 D40 3.10564 -0.00004 -0.00388 -0.00022 -0.00409 3.10155 D41 3.04712 -0.00053 -0.00367 -0.00582 -0.00935 3.03777 D42 0.92360 -0.00065 -0.00671 0.00931 0.00268 0.92628 D43 -1.13566 -0.00077 -0.00982 0.00872 -0.00104 -1.13670 Item Value Threshold Converged? Maximum Force 0.058241 0.000450 NO RMS Force 0.006977 0.000300 NO Maximum Displacement 0.150017 0.001800 NO RMS Displacement 0.025763 0.001200 NO Predicted change in Energy=-1.098777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000713 -0.013875 0.027290 2 6 0 -0.069053 -0.016199 1.561755 3 6 0 1.130566 -0.017845 2.243113 4 6 0 2.512863 0.034668 1.626410 5 6 0 2.474077 -0.291316 0.127655 6 6 0 1.333071 0.467480 -0.553583 7 1 0 1.356445 0.296918 -1.638343 8 1 0 1.458889 1.546332 -0.383492 9 1 0 2.314291 -1.371101 -0.014702 10 1 0 3.432745 -0.038861 -0.347733 11 1 0 2.956150 1.040839 1.767298 12 1 0 3.188005 -0.676721 2.131345 13 1 0 1.065499 0.014591 3.332087 14 8 0 -1.203464 0.028661 2.066022 15 1 0 -0.240825 -1.020747 -0.333760 16 17 0 -1.354863 1.046336 -0.645719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535988 0.000000 3 C 2.487906 1.379615 0.000000 4 C 2.979531 2.583226 1.514538 0.000000 5 C 2.492314 2.932549 2.520907 1.534287 0.000000 6 C 1.532350 2.583515 2.845708 2.516268 1.530278 7 H 2.170900 3.517203 3.900744 3.473427 2.171145 8 H 2.175644 2.925765 3.074655 2.726848 2.160748 9 H 2.683853 3.162484 2.886215 2.169993 1.100787 10 H 3.453968 3.988640 3.465971 2.179181 1.099441 11 H 3.589301 3.211142 2.163323 1.108482 2.166902 12 H 3.877413 3.371817 2.163254 1.103109 2.161713 13 H 3.472650 2.102910 1.091398 2.237095 3.513695 14 O 2.367456 1.242250 2.341200 3.742242 4.169407 15 H 1.096267 2.152115 3.086551 3.541040 2.848800 16 Cl 1.846811 2.766809 3.956663 4.598407 4.128946 6 7 8 9 10 6 C 0.000000 7 H 1.098337 0.000000 8 H 1.099401 1.773748 0.000000 9 H 2.152571 2.517135 3.062537 0.000000 10 H 2.169651 2.467680 2.531842 1.771077 0.000000 11 H 2.889569 3.835475 2.668935 3.066751 2.422035 12 H 3.458151 4.302689 3.775740 2.418897 2.571496 13 H 3.921113 4.986936 4.038132 3.831529 4.375818 14 O 3.672724 4.510811 3.923209 4.320109 5.227351 15 H 2.177221 2.447336 3.079188 2.598684 3.802553 16 Cl 2.751100 2.982971 2.869835 4.439017 4.918092 11 12 13 14 15 11 H 0.000000 12 H 1.770960 0.000000 13 H 2.660133 2.534703 0.000000 14 O 4.291401 4.448239 2.598328 0.000000 15 H 4.345714 4.236976 4.027013 2.790499 0.000000 16 Cl 4.940396 5.596307 4.769234 2.900367 2.368804 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493150 -0.310464 0.455055 2 6 0 0.003531 1.110143 0.147743 3 6 0 1.335208 1.251028 -0.184105 4 6 0 2.347622 0.133602 -0.326241 5 6 0 1.841966 -1.168999 0.307464 6 6 0 0.390757 -1.432085 -0.100616 7 1 0 0.056349 -2.403914 0.286764 8 1 0 0.320425 -1.468798 -1.197151 9 1 0 1.891910 -1.093454 1.404519 10 1 0 2.477546 -2.015497 0.010396 11 1 0 2.569995 -0.046598 -1.397133 12 1 0 3.303129 0.416026 0.147144 13 1 0 1.664961 2.261344 -0.432446 14 8 0 -0.848038 2.014013 0.179907 15 1 0 -0.611884 -0.410991 1.540228 16 17 0 -2.202573 -0.520563 -0.211611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7361346 1.4063861 0.9861990 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 437.1245631074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.493150 -0.310464 0.455055 2 C 2 1.9255 1.100 0.003531 1.110143 0.147743 3 C 3 1.9255 1.100 1.335208 1.251028 -0.184105 4 C 4 1.9255 1.100 2.347622 0.133602 -0.326241 5 C 5 1.9255 1.100 1.841966 -1.168999 0.307464 6 C 6 1.9255 1.100 0.390757 -1.432085 -0.100616 7 H 7 1.4430 1.100 0.056349 -2.403914 0.286764 8 H 8 1.4430 1.100 0.320425 -1.468798 -1.197151 9 H 9 1.4430 1.100 1.891910 -1.093454 1.404519 10 H 10 1.4430 1.100 2.477546 -2.015497 0.010396 11 H 11 1.4430 1.100 2.569995 -0.046598 -1.397133 12 H 12 1.4430 1.100 3.303129 0.416026 0.147144 13 H 13 1.4430 1.100 1.664961 2.261344 -0.432446 14 O 14 1.7500 1.100 -0.848038 2.014013 0.179907 15 H 15 1.4430 1.100 -0.611884 -0.410991 1.540228 16 Cl 16 1.9735 1.100 -2.202573 -0.520563 -0.211611 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.002566 -0.000239 -0.002055 Ang= -0.38 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5266875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 454. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1314 1254. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1320 1277. Error on total polarization charges = 0.01044 SCF Done: E(RB3LYP) = -768.966834928 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012312588 -0.003450717 -0.003579304 2 6 0.032074097 0.013793013 -0.007125159 3 6 0.007935700 -0.001598133 -0.003418637 4 6 -0.007078036 -0.001685810 0.003265102 5 6 0.002360321 0.000309119 0.001566518 6 6 -0.001498493 -0.004326960 -0.002695228 7 1 -0.000442658 0.001741042 0.000156501 8 1 -0.001946283 -0.001069921 0.000169183 9 1 0.001124440 0.000568501 0.000518581 10 1 -0.000837811 -0.000605321 -0.000579973 11 1 0.003977403 -0.001783261 -0.001487251 12 1 0.002505144 0.002102319 -0.000422738 13 1 -0.000013112 -0.001773781 0.000533671 14 8 -0.045414817 -0.006263464 0.022107755 15 1 -0.001563416 0.002000018 -0.003781238 16 17 -0.003495068 0.002043354 -0.005227781 ------------------------------------------------------------------- Cartesian Forces: Max 0.045414817 RMS 0.009492536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050219962 RMS 0.005897552 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.55D-03 DEPred=-1.10D-02 R= 4.14D-01 Trust test= 4.14D-01 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00613 0.01218 0.01339 0.01849 Eigenvalues --- 0.03083 0.03191 0.04315 0.04572 0.04932 Eigenvalues --- 0.05286 0.05834 0.06051 0.07539 0.07698 Eigenvalues --- 0.07924 0.09180 0.09577 0.11020 0.11982 Eigenvalues --- 0.15589 0.15972 0.19058 0.19680 0.20391 Eigenvalues --- 0.24796 0.25871 0.27910 0.28037 0.28203 Eigenvalues --- 0.29965 0.31310 0.31903 0.31913 0.31928 Eigenvalues --- 0.31986 0.32020 0.32069 0.32839 0.33873 Eigenvalues --- 0.49381 0.58515 RFO step: Lambda=-3.98701453D-03 EMin= 5.31902711D-03 Quartic linear search produced a step of -0.31929. Iteration 1 RMS(Cart)= 0.02712999 RMS(Int)= 0.00090492 Iteration 2 RMS(Cart)= 0.00081787 RMS(Int)= 0.00046617 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00046617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90260 0.01424 -0.01149 0.04531 0.03405 2.93664 R2 2.89572 -0.00284 -0.00044 -0.00848 -0.00877 2.88695 R3 2.07165 -0.00024 0.00236 -0.00588 -0.00352 2.06813 R4 3.48997 0.00564 -0.01208 0.03446 0.02238 3.51235 R5 2.60709 0.00713 -0.01410 0.02564 0.01172 2.61882 R6 2.34751 0.05022 0.07372 -0.00170 0.07202 2.41953 R7 2.86206 -0.00011 0.00038 0.00234 0.00267 2.86473 R8 2.06244 0.00048 -0.00033 -0.00073 -0.00106 2.06138 R9 2.89938 -0.00065 -0.00058 -0.00137 -0.00209 2.89729 R10 2.09473 -0.00021 -0.00047 -0.00135 -0.00183 2.09290 R11 2.08457 -0.00002 0.00087 -0.00308 -0.00221 2.08236 R12 2.89181 0.00127 0.00221 0.00007 0.00193 2.89373 R13 2.08019 -0.00079 0.00117 -0.00554 -0.00437 2.07581 R14 2.07764 -0.00062 0.00112 -0.00542 -0.00431 2.07334 R15 2.07556 -0.00043 0.00169 -0.00568 -0.00400 2.07156 R16 2.07757 -0.00125 0.00109 -0.00669 -0.00561 2.07196 A1 2.00193 0.00203 -0.01100 0.02262 0.01181 2.01374 A2 1.89429 0.00152 0.00201 0.02377 0.02608 1.92037 A3 1.90954 0.00260 0.01210 0.00787 0.01993 1.92946 A4 1.93297 -0.00243 -0.00713 -0.00283 -0.01016 1.92282 A5 1.89626 -0.00245 0.00326 -0.01699 -0.01435 1.88191 A6 1.82001 -0.00156 0.00178 -0.04052 -0.03906 1.78095 A7 2.04283 -0.00714 0.02022 -0.04945 -0.03053 2.01230 A8 2.03320 0.00573 0.00406 0.01064 0.01257 2.04577 A9 2.20634 0.00158 -0.02415 0.04250 0.01602 2.22235 A10 2.20491 0.00314 -0.00830 0.02100 0.01295 2.21787 A11 2.02740 -0.00166 0.00714 -0.01454 -0.00756 2.01984 A12 2.04842 -0.00143 0.00166 -0.00599 -0.00443 2.04399 A13 1.94692 0.00062 -0.00067 0.00299 0.00209 1.94901 A14 1.92272 0.00194 -0.00189 0.03444 0.03249 1.95521 A15 1.92821 0.00148 0.00082 0.01371 0.01475 1.94296 A16 1.90405 -0.00130 0.00165 -0.01379 -0.01198 1.89207 A17 1.90243 -0.00136 0.00107 -0.01203 -0.01134 1.89109 A18 1.85713 -0.00153 -0.00095 -0.02741 -0.02880 1.82833 A19 1.92662 0.00152 0.00172 -0.00140 0.00041 1.92702 A20 1.91602 -0.00075 -0.00124 -0.00552 -0.00681 1.90922 A21 1.93002 -0.00001 -0.00099 0.01188 0.01091 1.94093 A22 1.89715 -0.00028 0.00144 -0.00063 0.00064 1.89779 A23 1.92176 -0.00043 0.00091 -0.00281 -0.00184 1.91992 A24 1.87119 -0.00012 -0.00194 -0.00177 -0.00366 1.86753 A25 1.90126 0.00093 0.00456 -0.00339 0.00108 1.90234 A26 1.92211 -0.00020 -0.00041 0.00517 0.00482 1.92693 A27 1.92754 -0.00155 -0.00424 -0.01410 -0.01835 1.90918 A28 1.92495 0.00012 0.00218 0.00738 0.00949 1.93445 A29 1.90963 0.00086 -0.00043 0.00612 0.00571 1.91533 A30 1.87838 -0.00017 -0.00182 -0.00111 -0.00297 1.87541 D1 -0.35288 -0.00086 0.00592 -0.04852 -0.04234 -0.39522 D2 2.74816 0.00346 0.02858 0.04449 0.07210 2.82026 D3 1.81902 -0.00140 -0.00938 -0.01718 -0.02580 1.79322 D4 -1.36312 0.00292 0.01328 0.07583 0.08864 -1.27448 D5 -2.48845 -0.00109 0.00039 -0.04836 -0.04762 -2.53607 D6 0.61259 0.00323 0.02305 0.04465 0.06682 0.67941 D7 0.87942 -0.00014 -0.00871 0.02284 0.01425 0.89367 D8 2.99265 0.00047 -0.00333 0.03300 0.02974 3.02239 D9 -1.21828 -0.00083 -0.00842 0.02609 0.01774 -1.20054 D10 -1.27190 -0.00176 0.00183 -0.02371 -0.02161 -1.29351 D11 0.84133 -0.00115 0.00721 -0.01355 -0.00613 0.83521 D12 2.91359 -0.00245 0.00213 -0.02046 -0.01812 2.89546 D13 3.02216 0.00280 0.00174 0.03589 0.03748 3.05964 D14 -1.14779 0.00341 0.00712 0.04605 0.05296 -1.09483 D15 0.92446 0.00211 0.00204 0.03915 0.04097 0.96543 D16 0.04284 0.00130 -0.00288 0.06162 0.05870 0.10154 D17 3.10680 0.00196 0.00699 0.06862 0.07551 -3.10088 D18 -3.05365 -0.00358 -0.02747 -0.04066 -0.06906 -3.12271 D19 0.01030 -0.00292 -0.01760 -0.03366 -0.05225 -0.04195 D20 -0.27171 -0.00091 0.00305 -0.04499 -0.04255 -0.31426 D21 1.84558 -0.00082 0.00340 -0.03684 -0.03365 1.81193 D22 -2.39072 -0.00062 0.00158 -0.04119 -0.03978 -2.43049 D23 2.94835 -0.00156 -0.00705 -0.05175 -0.05945 2.88889 D24 -1.21755 -0.00147 -0.00671 -0.04361 -0.05055 -1.26810 D25 0.82934 -0.00127 -0.00853 -0.04796 -0.05668 0.77266 D26 0.79583 -0.00044 -0.00459 0.00892 0.00412 0.79995 D27 -1.29523 -0.00057 -0.00667 0.01408 0.00737 -1.28786 D28 2.92681 0.00004 -0.00295 0.01243 0.00949 2.93630 D29 -1.33227 -0.00239 -0.00290 -0.02698 -0.02999 -1.36226 D30 2.85985 -0.00253 -0.00498 -0.02183 -0.02674 2.83311 D31 0.79871 -0.00192 -0.00126 -0.02347 -0.02462 0.77409 D32 2.92974 0.00089 -0.00327 0.01992 0.01627 2.94601 D33 0.83867 0.00076 -0.00534 0.02508 0.01952 0.85820 D34 -1.22247 0.00137 -0.00162 0.02343 0.02165 -1.20082 D35 -1.10958 0.00046 0.00351 0.00571 0.00937 -1.10022 D36 3.06211 0.00004 -0.00033 -0.00310 -0.00330 3.05881 D37 0.99914 -0.00035 0.00086 -0.00989 -0.00894 0.99019 D38 0.99283 0.00029 0.00396 -0.00232 0.00166 0.99448 D39 -1.11866 -0.00013 0.00012 -0.01114 -0.01102 -1.12968 D40 3.10155 -0.00052 0.00131 -0.01792 -0.01666 3.08489 D41 3.03777 -0.00026 0.00299 -0.00642 -0.00343 3.03434 D42 0.92628 -0.00068 -0.00086 -0.01524 -0.01610 0.91018 D43 -1.13670 -0.00107 0.00033 -0.02202 -0.02174 -1.15844 Item Value Threshold Converged? Maximum Force 0.050220 0.000450 NO RMS Force 0.005898 0.000300 NO Maximum Displacement 0.130979 0.001800 NO RMS Displacement 0.026978 0.001200 NO Predicted change in Energy=-4.418847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004628 -0.001354 0.034326 2 6 0 -0.083647 0.027076 1.585560 3 6 0 1.132534 -0.013154 2.248720 4 6 0 2.514349 0.041944 1.627707 5 6 0 2.476240 -0.290204 0.131423 6 6 0 1.334706 0.465645 -0.554483 7 1 0 1.352495 0.299321 -1.637866 8 1 0 1.449481 1.542840 -0.385233 9 1 0 2.313583 -1.368747 0.001301 10 1 0 3.430588 -0.048941 -0.353117 11 1 0 2.986881 1.035675 1.753431 12 1 0 3.204015 -0.661300 2.121746 13 1 0 1.077494 -0.033522 3.337978 14 8 0 -1.253112 0.000089 2.106082 15 1 0 -0.242192 -1.000853 -0.336902 16 17 0 -1.344360 1.034645 -0.715030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554004 0.000000 3 C 2.485126 1.385819 0.000000 4 C 2.973120 2.598381 1.515951 0.000000 5 C 2.490327 2.961116 2.522945 1.533181 0.000000 6 C 1.527708 2.604583 2.850977 2.516552 1.531298 7 H 2.168728 3.539365 3.905327 3.475647 2.177321 8 H 2.155961 2.920968 3.075595 2.727373 2.163612 9 H 2.683679 3.194513 2.878090 2.162303 1.098473 10 H 3.448127 4.014237 3.471583 2.184357 1.097163 11 H 3.595078 3.236294 2.187226 1.107516 2.156298 12 H 3.876717 3.401482 2.174225 1.101937 2.151454 13 H 3.473642 2.103066 1.090837 2.235011 3.507759 14 O 2.423651 1.280359 2.389942 3.797941 4.229848 15 H 1.094407 2.185780 3.090446 3.541982 2.848547 16 Cl 1.858655 2.810215 4.002087 4.622068 4.131427 6 7 8 9 10 6 C 0.000000 7 H 1.096221 0.000000 8 H 1.096434 1.767721 0.000000 9 H 2.152229 2.528440 3.061604 0.000000 10 H 2.167503 2.467861 2.541571 1.764993 0.000000 11 H 2.895010 3.835926 2.682294 3.050333 2.410562 12 H 3.453479 4.299489 3.771149 2.406166 2.559543 13 H 3.932756 4.994540 4.060245 3.800547 4.377381 14 O 3.740608 4.571201 3.986320 4.361781 5.290284 15 H 2.164386 2.434335 3.055236 2.604173 3.794168 16 Cl 2.743525 2.943698 2.858772 4.435085 4.909712 11 12 13 14 15 11 H 0.000000 12 H 1.750007 0.000000 13 H 2.701802 2.528917 0.000000 14 O 4.378852 4.505959 2.636364 0.000000 15 H 4.352453 4.246951 4.022690 2.827015 0.000000 16 Cl 4.985274 5.622388 4.840788 3.006211 2.345423 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491553 -0.289706 0.435574 2 6 0 0.015601 1.139277 0.095382 3 6 0 1.368442 1.235316 -0.189388 4 6 0 2.357832 0.094352 -0.321359 5 6 0 1.826315 -1.192926 0.319771 6 6 0 0.371578 -1.433967 -0.093164 7 1 0 0.010828 -2.394589 0.292537 8 1 0 0.298106 -1.470116 -1.186537 9 1 0 1.872106 -1.101469 1.413472 10 1 0 2.442904 -2.057543 0.044052 11 1 0 2.607184 -0.118910 -1.379156 12 1 0 3.322331 0.343861 0.149547 13 1 0 1.739812 2.241109 -0.390364 14 8 0 -0.828071 2.097786 0.189161 15 1 0 -0.631031 -0.390531 1.516364 16 17 0 -2.219232 -0.538128 -0.203182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6442514 1.3960943 0.9671445 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 433.7848520921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.491553 -0.289706 0.435574 2 C 2 1.9255 1.100 0.015601 1.139277 0.095382 3 C 3 1.9255 1.100 1.368442 1.235316 -0.189388 4 C 4 1.9255 1.100 2.357832 0.094352 -0.321359 5 C 5 1.9255 1.100 1.826315 -1.192926 0.319771 6 C 6 1.9255 1.100 0.371578 -1.433967 -0.093164 7 H 7 1.4430 1.100 0.010828 -2.394589 0.292537 8 H 8 1.4430 1.100 0.298106 -1.470116 -1.186537 9 H 9 1.4430 1.100 1.872106 -1.101469 1.413472 10 H 10 1.4430 1.100 2.442904 -2.057543 0.044052 11 H 11 1.4430 1.100 2.607184 -0.118910 -1.379156 12 H 12 1.4430 1.100 3.322331 0.343861 0.149547 13 H 13 1.4430 1.100 1.739812 2.241109 -0.390364 14 O 14 1.7500 1.100 -0.828071 2.097786 0.189161 15 H 15 1.4430 1.100 -0.631031 -0.390531 1.516364 16 Cl 16 1.9735 1.100 -2.219232 -0.538128 -0.203182 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.23D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 0.004047 0.000497 0.005338 Ang= 0.77 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5322672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1315 1295. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1101 730. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -768.970568851 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0056 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004807946 -0.000468744 0.001200823 2 6 0.001342433 -0.000470085 -0.000010940 3 6 -0.000888004 0.002385733 -0.002265828 4 6 -0.003715467 -0.000749357 -0.000024792 5 6 -0.000084742 0.000320228 0.000147890 6 6 -0.000629175 -0.002805898 0.000982110 7 1 -0.000554397 0.000470532 -0.000603830 8 1 0.000224620 0.000956997 0.000093879 9 1 0.000517265 -0.000838710 -0.000273542 10 1 0.000689570 0.000205642 -0.000199726 11 1 0.000486211 0.000495149 -0.000167891 12 1 -0.000185874 0.000083169 0.001432460 13 1 0.000142614 -0.001117519 0.001115670 14 8 0.002670030 -0.000974695 0.000023897 15 1 -0.000869314 -0.000402273 0.000638948 16 17 -0.003953718 0.002909829 -0.002089129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004807946 RMS 0.001504198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005339207 RMS 0.000940181 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.73D-03 DEPred=-4.42D-03 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 8.4853D-01 8.5141D-01 Trust test= 8.45D-01 RLast= 2.84D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00614 0.01205 0.01422 0.02027 Eigenvalues --- 0.02961 0.03231 0.04245 0.04456 0.04937 Eigenvalues --- 0.05075 0.05821 0.05976 0.07573 0.07695 Eigenvalues --- 0.07945 0.09150 0.09716 0.11191 0.12005 Eigenvalues --- 0.15588 0.15992 0.17941 0.19169 0.19864 Eigenvalues --- 0.24686 0.25747 0.27981 0.28198 0.28272 Eigenvalues --- 0.29875 0.31594 0.31904 0.31914 0.31928 Eigenvalues --- 0.31987 0.32020 0.32074 0.32972 0.34346 Eigenvalues --- 0.50955 0.63361 RFO step: Lambda=-5.68829142D-04 EMin= 5.33360581D-03 Quartic linear search produced a step of -0.00586. Iteration 1 RMS(Cart)= 0.01891945 RMS(Int)= 0.00023197 Iteration 2 RMS(Cart)= 0.00024781 RMS(Int)= 0.00006106 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93664 -0.00051 -0.00020 0.00042 0.00019 2.93683 R2 2.88695 -0.00103 0.00005 -0.00244 -0.00246 2.88449 R3 2.06813 0.00034 0.00002 0.00106 0.00108 2.06921 R4 3.51235 0.00534 -0.00013 0.02115 0.02102 3.53336 R5 2.61882 -0.00343 -0.00007 -0.00570 -0.00573 2.61309 R6 2.41953 -0.00241 -0.00042 -0.00471 -0.00513 2.41440 R7 2.86473 -0.00290 -0.00002 -0.01042 -0.01037 2.85436 R8 2.06138 0.00113 0.00001 0.00351 0.00352 2.06490 R9 2.89729 0.00062 0.00001 0.00186 0.00188 2.89918 R10 2.09290 0.00062 0.00001 0.00200 0.00201 2.09492 R11 2.08236 0.00048 0.00001 0.00155 0.00156 2.08392 R12 2.89373 0.00053 -0.00001 0.00274 0.00273 2.89646 R13 2.07581 0.00078 0.00003 0.00243 0.00246 2.07827 R14 2.07334 0.00073 0.00003 0.00232 0.00234 2.07568 R15 2.07156 0.00051 0.00002 0.00163 0.00165 2.07321 R16 2.07196 0.00099 0.00003 0.00304 0.00307 2.07503 A1 2.01374 -0.00065 -0.00007 0.00457 0.00433 2.01807 A2 1.92037 -0.00049 -0.00015 -0.00980 -0.00989 1.91048 A3 1.92946 0.00009 -0.00012 0.00133 0.00122 1.93069 A4 1.92282 0.00066 0.00006 0.00294 0.00304 1.92586 A5 1.88191 0.00070 0.00008 0.00335 0.00349 1.88540 A6 1.78095 -0.00023 0.00023 -0.00303 -0.00283 1.77813 A7 2.01230 0.00125 0.00018 0.00374 0.00383 2.01613 A8 2.04577 0.00071 -0.00007 0.00254 0.00242 2.04819 A9 2.22235 -0.00195 -0.00009 -0.00780 -0.00791 2.21444 A10 2.21787 -0.00006 -0.00008 0.00037 0.00009 2.21796 A11 2.01984 0.00021 0.00004 0.00199 0.00176 2.02159 A12 2.04399 -0.00013 0.00003 -0.00022 -0.00048 2.04351 A13 1.94901 0.00055 -0.00001 0.00311 0.00314 1.95215 A14 1.95521 0.00005 -0.00019 0.00329 0.00310 1.95831 A15 1.94296 -0.00096 -0.00009 -0.00919 -0.00931 1.93365 A16 1.89207 -0.00022 0.00007 -0.00150 -0.00146 1.89061 A17 1.89109 0.00064 0.00007 0.00752 0.00760 1.89869 A18 1.82833 -0.00007 0.00017 -0.00332 -0.00314 1.82519 A19 1.92702 -0.00096 -0.00000 -0.00437 -0.00441 1.92261 A20 1.90922 0.00019 0.00004 0.00388 0.00390 1.91312 A21 1.94093 0.00030 -0.00006 -0.00223 -0.00228 1.93866 A22 1.89779 0.00041 -0.00000 0.00651 0.00654 1.90433 A23 1.91992 0.00040 0.00001 -0.00132 -0.00134 1.91858 A24 1.86753 -0.00031 0.00002 -0.00209 -0.00207 1.86545 A25 1.90234 -0.00006 -0.00001 0.00842 0.00826 1.91061 A26 1.92693 -0.00011 -0.00003 -0.00129 -0.00134 1.92559 A27 1.90918 -0.00007 0.00011 -0.00486 -0.00473 1.90445 A28 1.93445 0.00057 -0.00006 0.00819 0.00814 1.94259 A29 1.91533 -0.00018 -0.00003 -0.00651 -0.00647 1.90886 A30 1.87541 -0.00016 0.00002 -0.00439 -0.00439 1.87101 D1 -0.39522 0.00071 0.00025 0.03423 0.03449 -0.36074 D2 2.82026 0.00074 -0.00042 0.05485 0.05450 2.87476 D3 1.79322 0.00068 0.00015 0.03356 0.03368 1.82690 D4 -1.27448 0.00072 -0.00052 0.05419 0.05369 -1.22079 D5 -2.53607 0.00019 0.00028 0.02526 0.02554 -2.51053 D6 0.67941 0.00022 -0.00039 0.04588 0.04555 0.72497 D7 0.89367 -0.00054 -0.00008 -0.03015 -0.03024 0.86343 D8 3.02239 0.00007 -0.00017 -0.01529 -0.01548 3.00690 D9 -1.20054 -0.00024 -0.00010 -0.02440 -0.02449 -1.22502 D10 -1.29351 0.00008 0.00013 -0.02291 -0.02277 -1.31628 D11 0.83521 0.00068 0.00004 -0.00806 -0.00801 0.82719 D12 2.89546 0.00038 0.00011 -0.01716 -0.01702 2.87845 D13 3.05964 -0.00033 -0.00022 -0.02252 -0.02274 3.03691 D14 -1.09483 0.00028 -0.00031 -0.00766 -0.00798 -1.10281 D15 0.96543 -0.00003 -0.00024 -0.01676 -0.01698 0.94845 D16 0.10154 -0.00056 -0.00034 -0.01581 -0.01618 0.08536 D17 -3.10088 -0.00009 -0.00044 0.02757 0.02713 -3.07375 D18 -3.12271 -0.00044 0.00040 -0.03829 -0.03782 3.12265 D19 -0.04195 0.00003 0.00031 0.00509 0.00549 -0.03646 D20 -0.31426 -0.00009 0.00025 -0.00654 -0.00629 -0.32055 D21 1.81193 0.00007 0.00020 -0.00386 -0.00366 1.80828 D22 -2.43049 -0.00062 0.00023 -0.01191 -0.01166 -2.44216 D23 2.88889 -0.00057 0.00035 -0.05051 -0.05014 2.83876 D24 -1.26810 -0.00042 0.00030 -0.04784 -0.04751 -1.31561 D25 0.77266 -0.00110 0.00033 -0.05588 -0.05552 0.71714 D26 0.79995 0.00011 -0.00002 0.00700 0.00699 0.80694 D27 -1.28786 0.00007 -0.00004 -0.00077 -0.00079 -1.28866 D28 2.93630 0.00015 -0.00006 0.00073 0.00070 2.93700 D29 -1.36226 -0.00018 0.00018 0.00181 0.00199 -1.36027 D30 2.83311 -0.00022 0.00016 -0.00596 -0.00580 2.82732 D31 0.77409 -0.00014 0.00014 -0.00446 -0.00431 0.76978 D32 2.94601 -0.00030 -0.00010 0.00264 0.00257 2.94858 D33 0.85820 -0.00034 -0.00011 -0.00512 -0.00522 0.85298 D34 -1.20082 -0.00026 -0.00013 -0.00362 -0.00373 -1.20455 D35 -1.10022 0.00033 -0.00005 0.01122 0.01125 -1.08897 D36 3.05881 0.00014 0.00002 0.00204 0.00207 3.06088 D37 0.99019 0.00009 0.00005 0.00651 0.00658 0.99677 D38 0.99448 0.00024 -0.00001 0.01740 0.01745 1.01193 D39 -1.12968 0.00005 0.00006 0.00822 0.00827 -1.12141 D40 3.08489 0.00001 0.00010 0.01269 0.01278 3.09767 D41 3.03434 0.00034 0.00002 0.01791 0.01798 3.05232 D42 0.91018 0.00014 0.00009 0.00872 0.00881 0.91899 D43 -1.15844 0.00010 0.00013 0.01319 0.01332 -1.14512 Item Value Threshold Converged? Maximum Force 0.005339 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.081450 0.001800 NO RMS Displacement 0.018912 0.001200 NO Predicted change in Energy=-2.941330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002304 0.010864 0.033055 2 6 0 -0.080756 0.025572 1.584868 3 6 0 1.133019 -0.004379 2.246645 4 6 0 2.509531 0.053587 1.627487 5 6 0 2.479056 -0.296244 0.134038 6 6 0 1.336959 0.453441 -0.560859 7 1 0 1.347971 0.280872 -1.644239 8 1 0 1.460621 1.532995 -0.402723 9 1 0 2.326485 -1.378459 0.011417 10 1 0 3.435180 -0.052209 -0.348414 11 1 0 2.978804 1.051371 1.742219 12 1 0 3.198788 -0.637872 2.140225 13 1 0 1.079729 -0.060905 3.336579 14 8 0 -1.242918 -0.043013 2.111220 15 1 0 -0.268184 -0.983419 -0.337369 16 17 0 -1.342907 1.076958 -0.708506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554105 0.000000 3 C 2.485706 1.382785 0.000000 4 C 2.971570 2.590788 1.510464 0.000000 5 C 2.497762 2.959917 2.521926 1.534178 0.000000 6 C 1.526405 2.607131 2.851889 2.514690 1.532740 7 H 2.167265 3.540279 3.907244 3.479235 2.185106 8 H 2.152551 2.932352 3.080584 2.722244 2.161351 9 H 2.707860 3.200291 2.882482 2.167013 1.099774 10 H 3.454582 4.013158 3.469376 2.184538 1.098402 11 H 3.586566 3.230778 2.185401 1.108582 2.156864 12 H 3.883109 3.391752 2.163340 1.102765 2.158590 13 H 3.475524 2.103020 1.092699 2.231241 3.502823 14 O 2.423273 1.277643 2.380107 3.784732 4.222140 15 H 1.094978 2.179034 3.098228 3.556929 2.870847 16 Cl 1.869775 2.820994 4.004050 4.620111 4.147645 6 7 8 9 10 6 C 0.000000 7 H 1.097094 0.000000 8 H 1.098060 1.766880 0.000000 9 H 2.159286 2.540092 3.065583 0.000000 10 H 2.168719 2.479223 2.532726 1.765680 0.000000 11 H 2.890907 3.836846 2.671633 3.053731 2.407679 12 H 3.457343 4.311819 3.768351 2.416859 2.567530 13 H 3.939637 4.999732 4.082643 3.787750 4.373488 14 O 3.747297 4.573957 4.014080 4.351233 5.285308 15 H 2.165872 2.432755 3.053748 2.647643 3.818662 16 Cl 2.755405 2.958069 2.856789 4.473455 4.922885 11 12 13 14 15 11 H 0.000000 12 H 1.749384 0.000000 13 H 2.717651 2.500913 0.000000 14 O 4.376845 4.481456 2.626121 0.000000 15 H 4.359816 4.275251 4.020671 2.798224 0.000000 16 Cl 4.968289 5.628757 4.850424 3.035653 2.353280 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495296 -0.284748 0.437739 2 6 0 0.023043 1.138735 0.090951 3 6 0 1.369086 1.224655 -0.213812 4 6 0 2.348308 0.081892 -0.343108 5 6 0 1.828413 -1.194554 0.330761 6 6 0 0.367249 -1.441100 -0.061038 7 1 0 0.000927 -2.392381 0.344536 8 1 0 0.288821 -1.502617 -1.154564 9 1 0 1.895255 -1.088664 1.423383 10 1 0 2.441329 -2.063784 0.056427 11 1 0 2.581056 -0.152653 -1.401301 12 1 0 3.321267 0.347808 0.102684 13 1 0 1.753122 2.231687 -0.393792 14 8 0 -0.797766 2.109532 0.218223 15 1 0 -0.649365 -0.363549 1.518956 16 17 0 -2.229124 -0.531846 -0.217121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6269815 1.3918117 0.9656033 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 433.2610348735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.495296 -0.284748 0.437739 2 C 2 1.9255 1.100 0.023043 1.138735 0.090951 3 C 3 1.9255 1.100 1.369086 1.224655 -0.213812 4 C 4 1.9255 1.100 2.348308 0.081892 -0.343108 5 C 5 1.9255 1.100 1.828413 -1.194554 0.330761 6 C 6 1.9255 1.100 0.367249 -1.441100 -0.061038 7 H 7 1.4430 1.100 0.000927 -2.392381 0.344536 8 H 8 1.4430 1.100 0.288821 -1.502617 -1.154564 9 H 9 1.4430 1.100 1.895255 -1.088664 1.423383 10 H 10 1.4430 1.100 2.441329 -2.063784 0.056427 11 H 11 1.4430 1.100 2.581056 -0.152653 -1.401301 12 H 12 1.4430 1.100 3.321267 0.347808 0.102684 13 H 13 1.4430 1.100 1.753122 2.231687 -0.393792 14 O 14 1.7500 1.100 -0.797766 2.109532 0.218223 15 H 15 1.4430 1.100 -0.649365 -0.363549 1.518956 16 Cl 16 1.9735 1.100 -2.229124 -0.531846 -0.217121 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.21D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001797 -0.000740 0.002584 Ang= 0.37 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5427075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 813 266. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1340. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1322 1254. Error on total polarization charges = 0.01029 SCF Done: E(RB3LYP) = -768.970945414 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0056 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003771324 -0.001578008 0.002294510 2 6 0.001560892 -0.002215498 -0.001348936 3 6 -0.000174817 0.001823014 -0.000093874 4 6 -0.000730598 -0.000384644 0.000040130 5 6 0.000112176 -0.000136992 -0.000105070 6 6 -0.000594109 -0.000096831 0.000352486 7 1 -0.000029177 0.000063789 0.000036920 8 1 0.000327227 0.000116655 -0.000145873 9 1 0.000107787 0.000099031 0.000062475 10 1 -0.000104546 0.000120594 -0.000126339 11 1 0.000383872 0.000237456 -0.000476949 12 1 -0.000095589 0.000254255 0.000268393 13 1 -0.000056358 -0.000656578 -0.000212076 14 8 -0.001469994 0.000356820 -0.000026695 15 1 -0.001061715 0.000268649 0.000387636 16 17 -0.001946377 0.001728286 -0.000906739 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771324 RMS 0.001002338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002748074 RMS 0.000475534 Search for a local minimum. Step number 5 out of a maximum of 99 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 2 3 4 5 DE= -3.77D-04 DEPred=-2.94D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4270D+00 4.9957D-01 Trust test= 1.28D+00 RLast= 1.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00394 0.00584 0.01060 0.01387 0.02412 Eigenvalues --- 0.02901 0.03163 0.04224 0.04574 0.04888 Eigenvalues --- 0.05003 0.05802 0.05909 0.07653 0.07835 Eigenvalues --- 0.07915 0.09194 0.09440 0.11300 0.11960 Eigenvalues --- 0.15714 0.16038 0.17107 0.19307 0.19932 Eigenvalues --- 0.23611 0.25684 0.27864 0.28165 0.28278 Eigenvalues --- 0.30827 0.31873 0.31903 0.31917 0.31954 Eigenvalues --- 0.31990 0.32063 0.32388 0.33116 0.36329 Eigenvalues --- 0.50879 0.64240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.13017000D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.37739 -1.37739 Iteration 1 RMS(Cart)= 0.03267998 RMS(Int)= 0.00060489 Iteration 2 RMS(Cart)= 0.00067613 RMS(Int)= 0.00022285 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00022285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93683 -0.00182 0.00026 -0.00268 -0.00258 2.93425 R2 2.88449 -0.00045 -0.00339 -0.00025 -0.00389 2.88060 R3 2.06921 -0.00012 0.00149 -0.00212 -0.00064 2.06857 R4 3.53336 0.00275 0.02895 0.00265 0.03160 3.56496 R5 2.61309 -0.00051 -0.00790 0.00560 -0.00220 2.61088 R6 2.41440 0.00131 -0.00707 0.01072 0.00365 2.41805 R7 2.85436 -0.00000 -0.01428 0.00747 -0.00658 2.84778 R8 2.06490 -0.00017 0.00484 -0.00374 0.00111 2.06601 R9 2.89918 -0.00002 0.00260 -0.00267 0.00004 2.89922 R10 2.09492 0.00032 0.00277 -0.00037 0.00240 2.09732 R11 2.08392 -0.00009 0.00216 -0.00209 0.00007 2.08399 R12 2.89646 -0.00033 0.00375 -0.00367 0.00006 2.89652 R13 2.07827 -0.00012 0.00339 -0.00320 0.00019 2.07846 R14 2.07568 -0.00001 0.00322 -0.00262 0.00060 2.07628 R15 2.07321 -0.00005 0.00227 -0.00227 0.00000 2.07321 R16 2.07503 0.00013 0.00423 -0.00268 0.00155 2.07658 A1 2.01807 0.00058 0.00597 0.00778 0.01292 2.03099 A2 1.91048 -0.00061 -0.01363 0.00484 -0.00872 1.90176 A3 1.93069 -0.00043 0.00169 -0.00606 -0.00415 1.92653 A4 1.92586 0.00059 0.00419 0.00798 0.01238 1.93824 A5 1.88540 -0.00012 0.00480 -0.00868 -0.00360 1.88179 A6 1.77813 -0.00008 -0.00389 -0.00806 -0.01208 1.76604 A7 2.01613 0.00000 0.00528 -0.00540 -0.00072 2.01541 A8 2.04819 -0.00076 0.00334 -0.00537 -0.00198 2.04621 A9 2.21444 0.00082 -0.01090 0.01519 0.00437 2.21881 A10 2.21796 -0.00016 0.00012 0.00078 0.00003 2.21799 A11 2.02159 0.00000 0.00242 -0.00226 -0.00065 2.02094 A12 2.04351 0.00016 -0.00066 0.00148 0.00002 2.04353 A13 1.95215 0.00004 0.00432 -0.00419 0.00018 1.95233 A14 1.95831 0.00040 0.00427 0.00805 0.01234 1.97065 A15 1.93365 -0.00024 -0.01282 0.00670 -0.00618 1.92747 A16 1.89061 -0.00039 -0.00201 -0.00571 -0.00780 1.88281 A17 1.89869 0.00021 0.01047 -0.00344 0.00709 1.90578 A18 1.82519 -0.00003 -0.00433 -0.00172 -0.00602 1.81917 A19 1.92261 -0.00046 -0.00607 -0.00294 -0.00930 1.91331 A20 1.91312 0.00002 0.00538 -0.00143 0.00398 1.91710 A21 1.93866 0.00030 -0.00314 0.00445 0.00138 1.94004 A22 1.90433 0.00026 0.00900 -0.00038 0.00875 1.91308 A23 1.91858 -0.00004 -0.00185 -0.00237 -0.00422 1.91436 A24 1.86545 -0.00006 -0.00285 0.00279 -0.00010 1.86536 A25 1.91061 -0.00013 0.01138 -0.00284 0.00791 1.91851 A26 1.92559 0.00001 -0.00185 0.00103 -0.00076 1.92483 A27 1.90445 0.00025 -0.00652 0.00452 -0.00187 1.90258 A28 1.94259 0.00013 0.01121 -0.00373 0.00764 1.95023 A29 1.90886 -0.00017 -0.00891 0.00054 -0.00820 1.90067 A30 1.87101 -0.00008 -0.00605 0.00075 -0.00537 1.86565 D1 -0.36074 0.00041 0.04750 0.02144 0.06896 -0.29177 D2 2.87476 -0.00031 0.07507 -0.02617 0.04908 2.92384 D3 1.82690 0.00114 0.04638 0.04231 0.08848 1.91538 D4 -1.22079 0.00042 0.07395 -0.00530 0.06859 -1.15219 D5 -2.51053 0.00048 0.03518 0.03214 0.06736 -2.44317 D6 0.72497 -0.00024 0.06275 -0.01547 0.04748 0.77244 D7 0.86343 0.00003 -0.04165 -0.00722 -0.04897 0.81446 D8 3.00690 0.00011 -0.02133 -0.01312 -0.03451 2.97239 D9 -1.22502 0.00016 -0.03373 -0.00890 -0.04258 -1.26761 D10 -1.31628 -0.00009 -0.03137 -0.02666 -0.05808 -1.37436 D11 0.82719 -0.00001 -0.01104 -0.03255 -0.04362 0.78357 D12 2.87845 0.00004 -0.02344 -0.02833 -0.05169 2.82676 D13 3.03691 -0.00022 -0.03132 -0.01660 -0.04801 2.98889 D14 -1.10281 -0.00014 -0.01099 -0.02249 -0.03356 -1.13636 D15 0.94845 -0.00009 -0.02339 -0.01827 -0.04162 0.90683 D16 0.08536 -0.00048 -0.02229 -0.01865 -0.04092 0.04444 D17 -3.07375 -0.00023 0.03737 -0.01854 0.01886 -3.05488 D18 3.12265 0.00022 -0.05210 0.03279 -0.01918 3.10347 D19 -0.03646 0.00047 0.00756 0.03290 0.04061 0.00415 D20 -0.32055 0.00003 -0.00866 -0.00001 -0.00860 -0.32915 D21 1.80828 -0.00016 -0.00504 -0.00464 -0.00963 1.79864 D22 -2.44216 -0.00010 -0.01606 0.00258 -0.01345 -2.45561 D23 2.83876 -0.00023 -0.06906 -0.00008 -0.06906 2.76970 D24 -1.31561 -0.00041 -0.06544 -0.00472 -0.07009 -1.38569 D25 0.71714 -0.00035 -0.07647 0.00251 -0.07391 0.64324 D26 0.80694 0.00020 0.00963 0.01514 0.02479 0.83173 D27 -1.28866 0.00016 -0.00109 0.01836 0.01730 -1.27135 D28 2.93700 0.00004 0.00096 0.01312 0.01408 2.95107 D29 -1.36027 -0.00006 0.00274 0.01178 0.01454 -1.34573 D30 2.82732 -0.00011 -0.00798 0.01500 0.00706 2.83438 D31 0.76978 -0.00022 -0.00593 0.00976 0.00383 0.77361 D32 2.94858 0.00006 0.00354 0.01845 0.02202 2.97060 D33 0.85298 0.00002 -0.00718 0.02167 0.01454 0.86752 D34 -1.20455 -0.00009 -0.00514 0.01643 0.01131 -1.19324 D35 -1.08897 0.00005 0.01549 -0.00994 0.00578 -1.08319 D36 3.06088 0.00004 0.00285 -0.00682 -0.00391 3.05697 D37 0.99677 0.00018 0.00906 -0.00581 0.00328 1.00005 D38 1.01193 -0.00005 0.02403 -0.01376 0.01040 1.02233 D39 -1.12141 -0.00005 0.01139 -0.01064 0.00071 -1.12070 D40 3.09767 0.00008 0.01760 -0.00963 0.00790 3.10557 D41 3.05232 0.00000 0.02477 -0.01197 0.01295 3.06527 D42 0.91899 -0.00000 0.01213 -0.00886 0.00326 0.92225 D43 -1.14512 0.00013 0.01834 -0.00785 0.01045 -1.13467 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.145144 0.001800 NO RMS Displacement 0.032709 0.001200 NO Predicted change in Energy=-2.201965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003524 0.020017 0.034284 2 6 0 -0.080261 -0.001638 1.584608 3 6 0 1.133093 0.001448 2.245393 4 6 0 2.504847 0.076714 1.626021 5 6 0 2.482845 -0.307057 0.140757 6 6 0 1.342252 0.434192 -0.565633 7 1 0 1.347193 0.251218 -1.647351 8 1 0 1.478808 1.515318 -0.424013 9 1 0 2.337416 -1.392395 0.037718 10 1 0 3.438142 -0.065656 -0.345369 11 1 0 2.962496 1.084255 1.710832 12 1 0 3.205838 -0.585372 2.161208 13 1 0 1.082753 -0.098921 3.332896 14 8 0 -1.243887 -0.104271 2.106871 15 1 0 -0.316857 -0.952457 -0.352871 16 17 0 -1.324519 1.153765 -0.679708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552737 0.000000 3 C 2.482997 1.381620 0.000000 4 C 2.965376 2.586627 1.506983 0.000000 5 C 2.503067 2.957618 2.519227 1.534201 0.000000 6 C 1.524347 2.614771 2.851821 2.506544 1.532772 7 H 2.164901 3.542192 3.906621 3.476432 2.190595 8 H 2.149983 2.960812 3.088212 2.706469 2.155947 9 H 2.727997 3.189394 2.875243 2.170028 1.099875 10 H 3.456599 4.013486 3.468401 2.185792 1.098720 11 H 3.563556 3.233183 2.192018 1.109853 2.151965 12 H 3.891672 3.386984 2.155857 1.102802 2.163886 13 H 3.472711 2.102042 1.093284 2.228592 3.491895 14 O 2.422209 1.279577 2.383358 3.783778 4.218443 15 H 1.094641 2.171143 3.124623 3.596835 2.915226 16 Cl 1.886496 2.830240 3.990477 4.597876 4.159709 6 7 8 9 10 6 C 0.000000 7 H 1.097096 0.000000 8 H 1.098880 1.764037 0.000000 9 H 2.165827 2.553716 3.066790 0.000000 10 H 2.165899 2.483472 2.518860 1.765953 0.000000 11 H 2.868809 3.818449 2.635282 3.053495 2.403435 12 H 3.456606 4.319672 3.752186 2.432006 2.570409 13 H 3.943358 4.999539 4.108162 3.755722 4.367906 14 O 3.757703 4.575396 4.054813 4.332018 5.285486 15 H 2.172719 2.427668 3.052767 2.718689 3.858301 16 Cl 2.764500 2.981437 2.838087 4.517455 4.927647 11 12 13 14 15 11 H 0.000000 12 H 1.746341 0.000000 13 H 2.750351 2.473252 0.000000 14 O 4.388975 4.475987 2.629909 0.000000 15 H 4.377354 4.343354 4.033896 2.762089 0.000000 16 Cl 4.908973 5.623125 4.844087 3.058460 2.357621 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492776 -0.280003 0.453302 2 6 0 0.023734 1.142353 0.105289 3 6 0 1.356192 1.219864 -0.251673 4 6 0 2.328533 0.076550 -0.387256 5 6 0 1.841299 -1.178103 0.349102 6 6 0 0.374553 -1.446387 -0.005961 7 1 0 0.014815 -2.384475 0.434718 8 1 0 0.285642 -1.551003 -1.096230 9 1 0 1.937900 -1.034638 1.435294 10 1 0 2.451517 -2.053523 0.087458 11 1 0 2.522856 -0.202371 -1.443767 12 1 0 3.318674 0.364741 0.003563 13 1 0 1.746867 2.227708 -0.415668 14 8 0 -0.792781 2.115621 0.258164 15 1 0 -0.687390 -0.334415 1.529129 16 17 0 -2.225756 -0.538979 -0.245684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5992674 1.3911925 0.9681513 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 432.7808517655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.492776 -0.280003 0.453302 2 C 2 1.9255 1.100 0.023734 1.142353 0.105289 3 C 3 1.9255 1.100 1.356192 1.219864 -0.251673 4 C 4 1.9255 1.100 2.328533 0.076550 -0.387256 5 C 5 1.9255 1.100 1.841299 -1.178103 0.349102 6 C 6 1.9255 1.100 0.374553 -1.446387 -0.005961 7 H 7 1.4430 1.100 0.014815 -2.384475 0.434718 8 H 8 1.4430 1.100 0.285642 -1.551003 -1.096230 9 H 9 1.4430 1.100 1.937900 -1.034638 1.435294 10 H 10 1.4430 1.100 2.451517 -2.053523 0.087458 11 H 11 1.4430 1.100 2.522856 -0.202371 -1.443767 12 H 12 1.4430 1.100 3.318674 0.364741 0.003563 13 H 13 1.4430 1.100 1.746867 2.227708 -0.415668 14 O 14 1.7500 1.100 -0.792781 2.115621 0.258164 15 H 15 1.4430 1.100 -0.687390 -0.334415 1.529129 16 Cl 16 1.9735 1.100 -2.225756 -0.538979 -0.245684 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003283 -0.000942 -0.001023 Ang= 0.41 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5459403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1127 1078. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 867. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1338 1294. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -768.971183763 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270951 -0.002018828 0.002793960 2 6 -0.000409516 0.001152873 -0.002172081 3 6 -0.001302053 0.000102477 0.002024790 4 6 0.002132792 -0.000508652 -0.000380617 5 6 0.000216581 -0.000245337 -0.000368584 6 6 -0.000427311 0.001529578 -0.000211055 7 1 0.000234190 -0.000393329 0.000108818 8 1 0.000245213 -0.000343390 -0.000097004 9 1 -0.000315175 0.000318965 0.000180111 10 1 -0.000143861 0.000053914 0.000035283 11 1 -0.000737516 0.000160737 -0.000067948 12 1 -0.000150315 -0.000088316 -0.000384069 13 1 0.000000898 0.000138803 -0.000537939 14 8 0.000828873 -0.000481260 -0.000950309 15 1 -0.000382924 0.000238173 -0.000115515 16 17 -0.000060826 0.000383594 0.000142158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793960 RMS 0.000862112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534283 RMS 0.000416485 Search for a local minimum. Step number 6 out of a maximum of 99 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 2 3 4 5 6 DE= -2.38D-04 DEPred=-2.20D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.4270D+00 7.9212D-01 Trust test= 1.08D+00 RLast= 2.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.00591 0.01030 0.01383 0.02334 Eigenvalues --- 0.02970 0.03354 0.04215 0.04585 0.04931 Eigenvalues --- 0.05103 0.05771 0.06063 0.07660 0.07816 Eigenvalues --- 0.08046 0.09355 0.09593 0.11395 0.12049 Eigenvalues --- 0.15945 0.16111 0.17309 0.19549 0.20009 Eigenvalues --- 0.23150 0.25794 0.27792 0.28157 0.28272 Eigenvalues --- 0.30544 0.31899 0.31903 0.31935 0.31983 Eigenvalues --- 0.32015 0.32069 0.32517 0.33221 0.38514 Eigenvalues --- 0.52270 0.64595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.17118146D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18445 0.16731 -0.35177 Iteration 1 RMS(Cart)= 0.01329619 RMS(Int)= 0.00015474 Iteration 2 RMS(Cart)= 0.00010494 RMS(Int)= 0.00012121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93425 -0.00253 -0.00041 -0.00682 -0.00733 2.92692 R2 2.88060 0.00018 -0.00158 0.00139 -0.00032 2.88027 R3 2.06857 -0.00006 0.00026 -0.00022 0.00004 2.06861 R4 3.56496 0.00022 0.01322 -0.00501 0.00821 3.57318 R5 2.61088 0.00021 -0.00242 0.00122 -0.00115 2.60973 R6 2.41805 -0.00110 -0.00113 0.00019 -0.00094 2.41711 R7 2.84778 0.00144 -0.00486 0.00591 0.00118 2.84896 R8 2.06601 -0.00055 0.00144 -0.00206 -0.00062 2.06539 R9 2.89922 -0.00000 0.00067 -0.00046 0.00028 2.89950 R10 2.09732 -0.00017 0.00115 -0.00084 0.00031 2.09763 R11 2.08399 -0.00023 0.00056 -0.00082 -0.00026 2.08374 R12 2.89652 -0.00017 0.00097 -0.00127 -0.00032 2.89619 R13 2.07846 -0.00029 0.00090 -0.00114 -0.00024 2.07822 R14 2.07628 -0.00013 0.00093 -0.00071 0.00022 2.07650 R15 2.07321 -0.00004 0.00058 -0.00031 0.00027 2.07348 R16 2.07658 -0.00032 0.00137 -0.00136 0.00001 2.07659 A1 2.03099 0.00041 0.00391 0.00023 0.00368 2.03467 A2 1.90176 -0.00003 -0.00509 0.00460 -0.00043 1.90133 A3 1.92653 -0.00040 -0.00034 -0.00459 -0.00481 1.92172 A4 1.93824 0.00011 0.00335 0.00235 0.00584 1.94408 A5 1.88179 -0.00023 0.00056 -0.00357 -0.00287 1.87893 A6 1.76604 0.00009 -0.00322 0.00086 -0.00245 1.76360 A7 2.01541 0.00066 0.00121 0.00224 0.00321 2.01861 A8 2.04621 -0.00098 0.00049 -0.00409 -0.00348 2.04273 A9 2.21881 0.00030 -0.00198 0.00137 -0.00049 2.21832 A10 2.21799 -0.00082 0.00004 -0.00304 -0.00349 2.21449 A11 2.02094 0.00038 0.00050 0.00133 0.00137 2.02231 A12 2.04353 0.00044 -0.00016 0.00196 0.00134 2.04487 A13 1.95233 -0.00014 0.00114 -0.00191 -0.00075 1.95158 A14 1.97065 -0.00028 0.00337 -0.00522 -0.00185 1.96880 A15 1.92747 0.00020 -0.00441 0.00419 -0.00025 1.92722 A16 1.88281 0.00011 -0.00195 0.00078 -0.00121 1.88161 A17 1.90578 -0.00012 0.00398 -0.00246 0.00153 1.90731 A18 1.81917 0.00025 -0.00222 0.00502 0.00283 1.82200 A19 1.91331 0.00005 -0.00327 0.00136 -0.00203 1.91129 A20 1.91710 -0.00013 0.00211 -0.00241 -0.00029 1.91681 A21 1.94004 0.00009 -0.00055 0.00128 0.00077 1.94081 A22 1.91308 -0.00001 0.00391 -0.00321 0.00077 1.91385 A23 1.91436 -0.00012 -0.00125 0.00063 -0.00063 1.91372 A24 1.86536 0.00013 -0.00075 0.00226 0.00151 1.86687 A25 1.91851 -0.00026 0.00437 -0.00355 0.00048 1.91900 A26 1.92483 0.00016 -0.00061 0.00020 -0.00038 1.92445 A27 1.90258 0.00029 -0.00201 0.00496 0.00302 1.90560 A28 1.95023 -0.00015 0.00427 -0.00517 -0.00082 1.94940 A29 1.90067 -0.00007 -0.00379 0.00143 -0.00227 1.89840 A30 1.86565 0.00004 -0.00253 0.00260 0.00003 1.86567 D1 -0.29177 -0.00031 0.02485 -0.00642 0.01846 -0.27331 D2 2.92384 -0.00005 0.02822 -0.00011 0.02815 2.95198 D3 1.91538 0.00014 0.02817 0.00098 0.02906 1.94444 D4 -1.15219 0.00040 0.03154 0.00729 0.03874 -1.11345 D5 -2.44317 0.00003 0.02141 0.00208 0.02355 -2.41962 D6 0.77244 0.00028 0.02478 0.00839 0.03323 0.80568 D7 0.81446 0.00029 -0.01967 0.00600 -0.01371 0.80075 D8 2.97239 0.00003 -0.01181 -0.00283 -0.01468 2.95772 D9 -1.26761 0.00035 -0.01647 0.00337 -0.01307 -1.28068 D10 -1.37436 -0.00010 -0.01872 -0.00264 -0.02139 -1.39575 D11 0.78357 -0.00036 -0.01087 -0.01147 -0.02235 0.76122 D12 2.82676 -0.00004 -0.01552 -0.00527 -0.02075 2.80601 D13 2.98889 -0.00013 -0.01685 -0.00290 -0.01981 2.96909 D14 -1.13636 -0.00039 -0.00900 -0.01173 -0.02077 -1.15713 D15 0.90683 -0.00007 -0.01365 -0.00553 -0.01917 0.88766 D16 0.04444 0.00005 -0.01324 0.00310 -0.01012 0.03432 D17 -3.05488 0.00014 0.01302 -0.00433 0.00873 -3.04615 D18 3.10347 -0.00030 -0.01684 -0.00421 -0.02106 3.08241 D19 0.00415 -0.00021 0.00942 -0.01163 -0.00221 0.00194 D20 -0.32915 0.00015 -0.00380 -0.00000 -0.00380 -0.33295 D21 1.79864 -0.00002 -0.00306 -0.00425 -0.00729 1.79135 D22 -2.45561 0.00025 -0.00658 0.00152 -0.00506 -2.46067 D23 2.76970 0.00005 -0.03037 0.00749 -0.02287 2.74683 D24 -1.38569 -0.00011 -0.02964 0.00324 -0.02636 -1.41206 D25 0.64324 0.00016 -0.03316 0.00901 -0.02414 0.61910 D26 0.83173 -0.00005 0.00703 0.00174 0.00879 0.84051 D27 -1.27135 0.00002 0.00291 0.00635 0.00929 -1.26206 D28 2.95107 -0.00012 0.00284 0.00428 0.00714 2.95821 D29 -1.34573 0.00032 0.00338 0.00910 0.01248 -1.33325 D30 2.83438 0.00039 -0.00074 0.01371 0.01299 2.84737 D31 0.77361 0.00025 -0.00081 0.01164 0.01084 0.78445 D32 2.97060 0.00002 0.00497 0.00405 0.00903 2.97963 D33 0.86752 0.00009 0.00085 0.00866 0.00954 0.87706 D34 -1.19324 -0.00004 0.00078 0.00659 0.00738 -1.18586 D35 -1.08319 0.00001 0.00502 -0.00422 0.00093 -1.08226 D36 3.05697 0.00009 0.00001 0.00159 0.00164 3.05860 D37 1.00005 0.00017 0.00292 0.00058 0.00352 1.00357 D38 1.02233 -0.00013 0.00806 -0.00834 -0.00021 1.02212 D39 -1.12070 -0.00005 0.00304 -0.00253 0.00049 -1.12021 D40 3.10557 0.00003 0.00595 -0.00354 0.00238 3.10795 D41 3.06527 -0.00005 0.00872 -0.00711 0.00169 3.06697 D42 0.92225 0.00003 0.00370 -0.00129 0.00240 0.92464 D43 -1.13467 0.00011 0.00661 -0.00230 0.00428 -1.13039 Item Value Threshold Converged? Maximum Force 0.002534 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.058688 0.001800 NO RMS Displacement 0.013299 0.001200 NO Predicted change in Energy=-5.642611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004608 0.022892 0.035855 2 6 0 -0.078263 -0.007294 1.582201 3 6 0 1.132547 0.004616 2.246270 4 6 0 2.504133 0.084832 1.625628 5 6 0 2.483222 -0.310291 0.143173 6 6 0 1.344127 0.428821 -0.567487 7 1 0 1.348025 0.237051 -1.647830 8 1 0 1.487138 1.510224 -0.434574 9 1 0 2.335497 -1.395960 0.048582 10 1 0 3.438739 -0.073033 -0.344822 11 1 0 2.951735 1.097829 1.700678 12 1 0 3.209865 -0.567409 2.166365 13 1 0 1.082125 -0.110179 3.332011 14 8 0 -1.240900 -0.135328 2.099819 15 1 0 -0.334472 -0.940951 -0.356975 16 17 0 -1.314444 1.183341 -0.663250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548860 0.000000 3 C 2.481635 1.381010 0.000000 4 C 2.962911 2.584403 1.507607 0.000000 5 C 2.503210 2.953610 2.519227 1.534350 0.000000 6 C 1.524175 2.614296 2.853409 2.504735 1.532600 7 H 2.164586 3.539365 3.906977 3.474951 2.189966 8 H 2.152058 2.969969 3.095078 2.703785 2.154124 9 H 2.728800 3.179091 2.870284 2.169852 1.099749 10 H 3.456497 4.010865 3.469626 2.186568 1.098837 11 H 3.551434 3.227417 2.191399 1.110019 2.151308 12 H 3.893739 3.386260 2.156118 1.102666 2.165046 13 H 3.470359 2.102122 1.092956 2.229771 3.488811 14 O 2.415838 1.279081 2.382076 3.781349 4.210483 15 H 1.094661 2.167433 3.134186 3.611180 2.930406 16 Cl 1.890843 2.826271 3.980259 4.585544 4.159751 6 7 8 9 10 6 C 0.000000 7 H 1.097239 0.000000 8 H 1.098886 1.764174 0.000000 9 H 2.166145 2.553359 3.065788 0.000000 10 H 2.165372 2.482955 2.514658 1.766932 0.000000 11 H 2.859466 3.811211 2.621911 3.054203 2.406690 12 H 3.456501 4.319918 3.748230 2.436396 2.569601 13 H 3.945281 4.999009 4.120303 3.742336 4.367391 14 O 3.757013 4.570129 4.071017 4.311309 5.280073 15 H 2.176760 2.425860 3.054921 2.738657 3.871763 16 Cl 2.765225 2.992258 2.829842 4.525657 4.926725 11 12 13 14 15 11 H 0.000000 12 H 1.748288 0.000000 13 H 2.759705 2.468819 0.000000 14 O 4.388414 4.472184 2.629710 0.000000 15 H 4.380607 4.366819 4.038013 2.739796 0.000000 16 Cl 4.878089 5.616157 4.835167 3.062490 2.359400 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491755 -0.277165 0.460074 2 6 0 0.021610 1.140378 0.105120 3 6 0 1.348677 1.219518 -0.268805 4 6 0 2.320526 0.074874 -0.403632 5 6 0 1.844592 -1.169853 0.356876 6 6 0 0.376672 -1.448139 0.015364 7 1 0 0.022920 -2.379622 0.474855 8 1 0 0.284337 -1.573485 -1.072438 9 1 0 1.948152 -1.007659 1.439657 10 1 0 2.455514 -2.047592 0.104303 11 1 0 2.495511 -0.218806 -1.459698 12 1 0 3.316137 0.369731 -0.032565 13 1 0 1.739416 2.227429 -0.430025 14 8 0 -0.790382 2.113282 0.278822 15 1 0 -0.701269 -0.320650 1.533618 16 17 0 -2.221153 -0.540781 -0.257545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5928415 1.3932950 0.9714716 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 432.9114859103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.491755 -0.277165 0.460074 2 C 2 1.9255 1.100 0.021610 1.140378 0.105120 3 C 3 1.9255 1.100 1.348677 1.219518 -0.268805 4 C 4 1.9255 1.100 2.320526 0.074874 -0.403632 5 C 5 1.9255 1.100 1.844592 -1.169853 0.356876 6 C 6 1.9255 1.100 0.376672 -1.448139 0.015364 7 H 7 1.4430 1.100 0.022920 -2.379622 0.474855 8 H 8 1.4430 1.100 0.284337 -1.573485 -1.072438 9 H 9 1.4430 1.100 1.948152 -1.007659 1.439657 10 H 10 1.4430 1.100 2.455514 -2.047592 0.104303 11 H 11 1.4430 1.100 2.495511 -0.218806 -1.459698 12 H 12 1.4430 1.100 3.316137 0.369731 -0.032565 13 H 13 1.4430 1.100 1.739416 2.227429 -0.430025 14 O 14 1.7500 1.100 -0.790382 2.113282 0.278822 15 H 15 1.4430 1.100 -0.701269 -0.320650 1.533618 16 Cl 16 1.9735 1.100 -2.221153 -0.540781 -0.257545 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.13D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001285 -0.000334 -0.000570 Ang= 0.17 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1255 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 1321 633. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -768.971241545 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0056 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065221 -0.000775277 0.002033392 2 6 -0.000360966 -0.000446905 -0.001801015 3 6 -0.000415181 -0.000204773 0.001648296 4 6 0.001857805 0.000114396 -0.000266278 5 6 0.000233998 -0.000195285 -0.000134251 6 6 -0.000128553 0.001080282 -0.000628887 7 1 0.000177360 -0.000241527 0.000151291 8 1 -0.000049939 -0.000406705 -0.000034477 9 1 -0.000215347 0.000251767 0.000149847 10 1 -0.000160594 -0.000019193 0.000096127 11 1 -0.000388014 -0.000108002 -0.000032926 12 1 -0.000186265 0.000026016 -0.000382685 13 1 0.000015992 0.000283821 -0.000394865 14 8 -0.000280340 0.000181858 -0.000283010 15 1 -0.000033146 0.000334901 -0.000124466 16 17 -0.000001592 0.000124626 0.000003907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033392 RMS 0.000609602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486417 RMS 0.000286927 Search for a local minimum. Step number 7 out of a maximum of 99 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 4 5 6 7 DE= -5.78D-05 DEPred=-5.64D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.4270D+00 3.2907D-01 Trust test= 1.02D+00 RLast= 1.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00245 0.00593 0.01070 0.01512 0.02653 Eigenvalues --- 0.02997 0.03562 0.04265 0.04504 0.04936 Eigenvalues --- 0.05163 0.05745 0.06007 0.07647 0.07790 Eigenvalues --- 0.08002 0.09341 0.09629 0.11453 0.12034 Eigenvalues --- 0.15939 0.16142 0.17264 0.19252 0.19903 Eigenvalues --- 0.22200 0.25575 0.27460 0.28154 0.28267 Eigenvalues --- 0.30382 0.31894 0.31904 0.31946 0.31991 Eigenvalues --- 0.32004 0.32070 0.32218 0.33150 0.36472 Eigenvalues --- 0.51293 0.66749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.26207562D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64640 -0.46079 -0.56262 0.37700 Iteration 1 RMS(Cart)= 0.00915082 RMS(Int)= 0.00007829 Iteration 2 RMS(Cart)= 0.00005396 RMS(Int)= 0.00006378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92692 -0.00149 -0.00529 -0.00147 -0.00671 2.92021 R2 2.88027 0.00025 -0.00000 0.00096 0.00103 2.88130 R3 2.06861 -0.00024 -0.00050 -0.00038 -0.00088 2.06773 R4 3.57318 0.00008 0.00325 0.00094 0.00419 3.57737 R5 2.60973 0.00095 0.00101 0.00073 0.00170 2.61143 R6 2.41711 0.00012 0.00201 -0.00120 0.00081 2.41792 R7 2.84896 0.00132 0.00345 0.00124 0.00461 2.85358 R8 2.06539 -0.00042 -0.00152 0.00023 -0.00129 2.06409 R9 2.89950 -0.00005 -0.00052 0.00037 -0.00018 2.89932 R10 2.09763 -0.00026 -0.00011 -0.00083 -0.00094 2.09670 R11 2.08374 -0.00032 -0.00074 -0.00048 -0.00122 2.08252 R12 2.89619 0.00007 -0.00123 0.00189 0.00068 2.89688 R13 2.07822 -0.00023 -0.00105 0.00041 -0.00063 2.07759 R14 2.07650 -0.00019 -0.00063 0.00019 -0.00043 2.07607 R15 2.07348 -0.00011 -0.00045 0.00032 -0.00013 2.07335 R16 2.07659 -0.00041 -0.00086 -0.00060 -0.00146 2.07513 A1 2.03467 0.00047 0.00314 0.00108 0.00437 2.03904 A2 1.90133 -0.00005 0.00183 -0.00015 0.00155 1.90288 A3 1.92172 -0.00013 -0.00434 0.00218 -0.00217 1.91955 A4 1.94408 -0.00012 0.00493 -0.00441 0.00038 1.94446 A5 1.87893 -0.00028 -0.00384 0.00107 -0.00278 1.87615 A6 1.76360 0.00005 -0.00276 0.00021 -0.00249 1.76111 A7 2.01861 0.00014 0.00049 0.00202 0.00253 2.02115 A8 2.04273 -0.00053 -0.00353 0.00086 -0.00271 2.04002 A9 2.21832 0.00039 0.00348 -0.00277 0.00067 2.21899 A10 2.21449 -0.00046 -0.00229 -0.00142 -0.00352 2.21098 A11 2.02231 0.00022 0.00010 0.00155 0.00196 2.02427 A12 2.04487 0.00024 0.00105 0.00025 0.00160 2.04647 A13 1.95158 -0.00017 -0.00163 -0.00048 -0.00217 1.94941 A14 1.96880 -0.00005 -0.00007 -0.00188 -0.00198 1.96682 A15 1.92722 0.00014 0.00220 -0.00117 0.00107 1.92829 A16 1.88161 0.00006 -0.00168 0.00229 0.00063 1.88223 A17 1.90731 -0.00008 -0.00056 -0.00012 -0.00067 1.90664 A18 1.82200 0.00011 0.00190 0.00160 0.00348 1.82548 A19 1.91129 0.00013 -0.00137 0.00156 0.00018 1.91147 A20 1.91681 -0.00010 -0.00092 -0.00120 -0.00209 1.91473 A21 1.94081 -0.00003 0.00161 -0.00099 0.00060 1.94141 A22 1.91385 -0.00004 -0.00034 -0.00090 -0.00128 1.91257 A23 1.91372 -0.00007 -0.00069 0.00150 0.00087 1.91459 A24 1.86687 0.00010 0.00174 -0.00002 0.00171 1.86858 A25 1.91900 -0.00012 -0.00134 0.00002 -0.00123 1.91777 A26 1.92445 0.00010 0.00012 0.00047 0.00060 1.92505 A27 1.90560 0.00007 0.00339 -0.00225 0.00114 1.90675 A28 1.94940 -0.00010 -0.00218 0.00003 -0.00214 1.94726 A29 1.89840 0.00000 -0.00055 0.00074 0.00014 1.89854 A30 1.86567 0.00005 0.00068 0.00095 0.00163 1.86730 D1 -0.27331 -0.00005 0.01173 0.00379 0.01552 -0.25779 D2 2.95198 -0.00020 0.00676 0.00266 0.00943 2.96142 D3 1.94444 0.00012 0.02251 -0.00155 0.02099 1.96543 D4 -1.11345 -0.00004 0.01753 -0.00269 0.01490 -1.09855 D5 -2.41962 0.00009 0.01810 -0.00029 0.01778 -2.40184 D6 0.80568 -0.00007 0.01312 -0.00143 0.01169 0.81736 D7 0.80075 0.00006 -0.00655 -0.00579 -0.01233 0.78842 D8 2.95772 -0.00008 -0.01005 -0.00542 -0.01547 2.94225 D9 -1.28068 0.00008 -0.00712 -0.00533 -0.01246 -1.29314 D10 -1.39575 -0.00015 -0.01602 -0.00253 -0.01857 -1.41432 D11 0.76122 -0.00029 -0.01952 -0.00216 -0.02171 0.73951 D12 2.80601 -0.00012 -0.01659 -0.00206 -0.01870 2.78731 D13 2.96909 -0.00000 -0.01314 -0.00123 -0.01435 2.95474 D14 -1.15713 -0.00014 -0.01665 -0.00086 -0.01749 -1.17462 D15 0.88766 0.00002 -0.01371 -0.00077 -0.01448 0.87318 D16 0.03432 -0.00004 -0.00804 -0.00019 -0.00818 0.02614 D17 -3.04615 -0.00009 -0.00108 -0.00794 -0.00902 -3.05517 D18 3.08241 0.00008 -0.00291 0.00132 -0.00153 3.08088 D19 0.00194 0.00003 0.00404 -0.00643 -0.00238 -0.00043 D20 -0.33295 0.00006 -0.00168 -0.00209 -0.00375 -0.33670 D21 1.79135 -0.00003 -0.00512 -0.00083 -0.00597 1.78538 D22 -2.46067 0.00018 -0.00137 -0.00077 -0.00215 -2.46282 D23 2.74683 0.00012 -0.00870 0.00579 -0.00289 2.74394 D24 -1.41206 0.00003 -0.01214 0.00705 -0.00511 -1.41717 D25 0.61910 0.00023 -0.00839 0.00711 -0.00129 0.61782 D26 0.84051 0.00002 0.00764 0.00125 0.00885 0.84936 D27 -1.26206 0.00004 0.00952 0.00213 0.01161 -1.25045 D28 2.95821 -0.00001 0.00696 0.00352 0.01044 2.96865 D29 -1.33325 0.00016 0.01002 0.00234 0.01234 -1.32090 D30 2.84737 0.00018 0.01189 0.00322 0.01511 2.86247 D31 0.78445 0.00013 0.00934 0.00461 0.01394 0.79839 D32 2.97963 0.00003 0.00896 -0.00065 0.00828 2.98791 D33 0.87706 0.00006 0.01083 0.00023 0.01105 0.88811 D34 -1.18586 0.00001 0.00828 0.00162 0.00988 -1.17598 D35 -1.08226 -0.00001 -0.00256 0.00276 0.00010 -1.08215 D36 3.05860 0.00001 -0.00045 0.00213 0.00167 3.06027 D37 1.00357 0.00001 0.00040 0.00048 0.00085 1.00442 D38 1.02212 -0.00007 -0.00478 0.00170 -0.00315 1.01897 D39 -1.12021 -0.00005 -0.00267 0.00107 -0.00158 -1.12179 D40 3.10795 -0.00005 -0.00182 -0.00058 -0.00240 3.10555 D41 3.06697 -0.00001 -0.00328 0.00203 -0.00132 3.06565 D42 0.92464 0.00001 -0.00117 0.00140 0.00025 0.92489 D43 -1.13039 0.00001 -0.00031 -0.00026 -0.00057 -1.13096 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.036847 0.001800 NO RMS Displacement 0.009152 0.001200 NO Predicted change in Energy=-1.965809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005552 0.024210 0.037613 2 6 0 -0.077157 -0.017021 1.580154 3 6 0 1.132443 0.001988 2.248116 4 6 0 2.505361 0.089954 1.625536 5 6 0 2.483457 -0.311719 0.144957 6 6 0 1.345307 0.426255 -0.569173 7 1 0 1.349663 0.226825 -1.648056 8 1 0 1.490427 1.507297 -0.442133 9 1 0 2.330953 -1.396984 0.057490 10 1 0 3.439417 -0.080085 -0.344354 11 1 0 2.942607 1.107293 1.695380 12 1 0 3.216162 -0.555486 2.166479 13 1 0 1.081660 -0.111610 3.333277 14 8 0 -1.241164 -0.152932 2.093728 15 1 0 -0.344071 -0.931664 -0.364043 16 17 0 -1.306936 1.202839 -0.649328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545307 0.000000 3 C 2.481270 1.381907 0.000000 4 C 2.962240 2.585131 1.510049 0.000000 5 C 2.502875 2.950150 2.519311 1.534254 0.000000 6 C 1.524720 2.615245 2.856997 2.505109 1.532962 7 H 2.165448 3.537883 3.908695 3.474303 2.188702 8 H 2.152802 2.978340 3.103473 2.704479 2.153974 9 H 2.725376 3.165723 2.862235 2.167988 1.099413 10 H 3.456617 4.009240 3.471277 2.186743 1.098608 11 H 3.542253 3.224335 2.191783 1.109524 2.151331 12 H 3.895656 3.388167 2.158547 1.102021 2.163985 13 H 3.469561 2.103626 1.092272 2.232472 3.488619 14 O 2.411077 1.279509 2.383662 3.783470 4.206629 15 H 1.094194 2.165114 3.142479 3.622346 2.939103 16 Cl 1.893061 2.823297 3.973386 4.576804 4.158348 6 7 8 9 10 6 C 0.000000 7 H 1.097169 0.000000 8 H 1.098113 1.764561 0.000000 9 H 2.165273 2.551191 3.064467 0.000000 10 H 2.166153 2.482117 2.515533 1.767596 0.000000 11 H 2.853661 3.806739 2.614917 3.054212 2.411888 12 H 3.456545 4.318161 3.746744 2.437119 2.565177 13 H 3.948154 5.000004 4.128156 3.734126 4.368636 14 O 3.757171 4.567007 4.080263 4.295806 5.278010 15 H 2.177159 2.420645 3.052870 2.747720 3.878189 16 Cl 2.764761 3.001263 2.821501 4.526910 4.926131 11 12 13 14 15 11 H 0.000000 12 H 1.749744 0.000000 13 H 2.762527 2.472760 0.000000 14 O 4.387573 4.476059 2.633192 0.000000 15 H 4.381875 4.384098 4.046649 2.729806 0.000000 16 Cl 4.854421 5.610606 4.826418 3.060523 2.358941 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490397 -0.275748 0.464861 2 6 0 0.019463 1.139296 0.110364 3 6 0 1.343413 1.222135 -0.276884 4 6 0 2.316158 0.075469 -0.415345 5 6 0 1.847871 -1.162350 0.360828 6 6 0 0.379178 -1.449806 0.028742 7 1 0 0.032508 -2.376779 0.502368 8 1 0 0.282676 -1.588359 -1.056312 9 1 0 1.953552 -0.984726 1.440638 10 1 0 2.461366 -2.040495 0.117055 11 1 0 2.475453 -0.225532 -1.471312 12 1 0 3.315349 0.372056 -0.057429 13 1 0 1.730096 2.229410 -0.446978 14 8 0 -0.795059 2.109592 0.289864 15 1 0 -0.710287 -0.317757 1.535909 16 17 0 -2.216138 -0.543443 -0.265779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5889738 1.3948763 0.9738620 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 432.9893900022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.490397 -0.275748 0.464861 2 C 2 1.9255 1.100 0.019463 1.139296 0.110364 3 C 3 1.9255 1.100 1.343413 1.222135 -0.276884 4 C 4 1.9255 1.100 2.316158 0.075469 -0.415345 5 C 5 1.9255 1.100 1.847871 -1.162350 0.360828 6 C 6 1.9255 1.100 0.379178 -1.449806 0.028742 7 H 7 1.4430 1.100 0.032508 -2.376779 0.502368 8 H 8 1.4430 1.100 0.282676 -1.588359 -1.056312 9 H 9 1.4430 1.100 1.953552 -0.984726 1.440638 10 H 10 1.4430 1.100 2.461366 -2.040495 0.117055 11 H 11 1.4430 1.100 2.475453 -0.225532 -1.471312 12 H 12 1.4430 1.100 3.315349 0.372056 -0.057429 13 H 13 1.4430 1.100 1.730096 2.229410 -0.446978 14 O 14 1.7500 1.100 -0.795059 2.109592 0.289864 15 H 15 1.4430 1.100 -0.710287 -0.317757 1.535909 16 Cl 16 1.9735 1.100 -2.216138 -0.543443 -0.265779 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000733 -0.000155 -0.000987 Ang= 0.14 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5362707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 431. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1047 444. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 431. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 1330 1249. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -768.971270198 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0056 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018697 -0.000325921 0.000461639 2 6 -0.000074985 0.000084209 -0.000346857 3 6 -0.000060665 -0.000162466 0.000229806 4 6 0.000250760 0.000158066 -0.000120652 5 6 -0.000050690 0.000001014 0.000060596 6 6 0.000139634 0.000194997 -0.000191060 7 1 -0.000031004 -0.000028325 0.000105175 8 1 0.000000264 -0.000018669 -0.000002992 9 1 -0.000015264 0.000030545 0.000019767 10 1 -0.000060125 0.000011668 0.000003633 11 1 -0.000036649 -0.000091894 0.000029025 12 1 -0.000031467 -0.000007167 -0.000054816 13 1 0.000040533 0.000086725 -0.000050333 14 8 -0.000030121 0.000001321 -0.000053582 15 1 -0.000041954 0.000017987 -0.000097763 16 17 -0.000016963 0.000047909 0.000008413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461639 RMS 0.000129199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302720 RMS 0.000055155 Search for a local minimum. Step number 8 out of a maximum of 99 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 4 5 6 7 8 DE= -2.87D-05 DEPred=-1.97D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 1.4270D+00 2.2345D-01 Trust test= 1.46D+00 RLast= 7.45D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00270 0.00595 0.01074 0.01337 0.02598 Eigenvalues --- 0.03013 0.03624 0.04272 0.04374 0.04938 Eigenvalues --- 0.05219 0.05716 0.05985 0.07618 0.07789 Eigenvalues --- 0.08006 0.09316 0.09618 0.11552 0.11998 Eigenvalues --- 0.15912 0.16166 0.17198 0.18747 0.19948 Eigenvalues --- 0.21946 0.25557 0.27011 0.28155 0.28302 Eigenvalues --- 0.29746 0.31129 0.31904 0.31936 0.31958 Eigenvalues --- 0.32007 0.32109 0.32184 0.32906 0.34273 Eigenvalues --- 0.49937 0.65952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.48372871D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11961 -0.07058 -0.06217 -0.01982 0.03296 Iteration 1 RMS(Cart)= 0.00103642 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92021 -0.00030 -0.00113 -0.00025 -0.00138 2.91883 R2 2.88130 0.00009 0.00024 0.00015 0.00041 2.88171 R3 2.06773 0.00003 -0.00013 0.00020 0.00007 2.06779 R4 3.57737 0.00004 -0.00020 0.00077 0.00056 3.57793 R5 2.61143 0.00015 0.00036 0.00001 0.00037 2.61180 R6 2.41792 0.00001 0.00017 -0.00006 0.00011 2.41803 R7 2.85358 0.00016 0.00104 -0.00025 0.00077 2.85435 R8 2.06409 -0.00006 -0.00032 0.00009 -0.00023 2.06387 R9 2.89932 -0.00007 -0.00007 -0.00018 -0.00026 2.89906 R10 2.09670 -0.00010 -0.00019 -0.00021 -0.00041 2.09629 R11 2.08252 -0.00004 -0.00021 0.00001 -0.00020 2.08231 R12 2.89688 -0.00006 -0.00002 -0.00012 -0.00014 2.89674 R13 2.07759 -0.00003 -0.00017 0.00009 -0.00008 2.07751 R14 2.07607 -0.00005 -0.00013 -0.00005 -0.00018 2.07589 R15 2.07335 -0.00010 -0.00006 -0.00026 -0.00031 2.07303 R16 2.07513 -0.00002 -0.00030 0.00016 -0.00014 2.07499 A1 2.03904 0.00007 0.00039 0.00003 0.00047 2.03951 A2 1.90288 0.00004 0.00061 0.00073 0.00132 1.90420 A3 1.91955 -0.00005 -0.00048 -0.00035 -0.00084 1.91871 A4 1.94446 -0.00003 0.00007 0.00017 0.00022 1.94468 A5 1.87615 -0.00005 -0.00054 -0.00035 -0.00091 1.87524 A6 1.76111 0.00001 -0.00017 -0.00031 -0.00047 1.76064 A7 2.02115 0.00002 0.00034 0.00001 0.00038 2.02153 A8 2.04002 -0.00009 -0.00055 0.00010 -0.00046 2.03955 A9 2.21899 0.00007 0.00026 -0.00013 0.00012 2.21910 A10 2.21098 -0.00007 -0.00060 0.00001 -0.00054 2.21043 A11 2.02427 0.00007 0.00025 0.00034 0.00063 2.02490 A12 2.04647 -0.00000 0.00027 -0.00029 0.00002 2.04649 A13 1.94941 -0.00004 -0.00040 0.00002 -0.00039 1.94903 A14 1.96682 0.00001 -0.00059 0.00062 0.00002 1.96685 A15 1.92829 0.00001 0.00050 -0.00066 -0.00015 1.92814 A16 1.88223 0.00003 0.00017 0.00048 0.00065 1.88288 A17 1.90664 -0.00000 -0.00035 -0.00008 -0.00043 1.90621 A18 1.82548 -0.00000 0.00074 -0.00039 0.00035 1.82583 A19 1.91147 0.00004 0.00019 0.00018 0.00038 1.91185 A20 1.91473 -0.00002 -0.00045 0.00003 -0.00041 1.91431 A21 1.94141 -0.00000 0.00017 -0.00003 0.00013 1.94154 A22 1.91257 -0.00000 -0.00045 0.00023 -0.00022 1.91235 A23 1.91459 -0.00004 0.00017 -0.00030 -0.00013 1.91446 A24 1.86858 0.00002 0.00035 -0.00012 0.00023 1.86881 A25 1.91777 -0.00005 -0.00050 -0.00010 -0.00057 1.91720 A26 1.92505 -0.00002 0.00011 -0.00051 -0.00041 1.92464 A27 1.90675 0.00004 0.00047 -0.00005 0.00041 1.90715 A28 1.94726 0.00003 -0.00067 0.00056 -0.00012 1.94714 A29 1.89854 -0.00000 0.00023 0.00005 0.00027 1.89881 A30 1.86730 0.00001 0.00041 0.00006 0.00047 1.86777 D1 -0.25779 -0.00005 0.00072 -0.00032 0.00040 -0.25739 D2 2.96142 -0.00005 0.00007 -0.00011 -0.00004 2.96137 D3 1.96543 0.00001 0.00166 0.00060 0.00227 1.96770 D4 -1.09855 0.00001 0.00101 0.00081 0.00183 -1.09672 D5 -2.40184 0.00001 0.00155 0.00043 0.00197 -2.39986 D6 0.81736 0.00002 0.00090 0.00064 0.00153 0.81889 D7 0.78842 0.00004 -0.00051 -0.00001 -0.00051 0.78791 D8 2.94225 0.00003 -0.00161 0.00028 -0.00133 2.94092 D9 -1.29314 0.00004 -0.00076 0.00002 -0.00075 -1.29389 D10 -1.41432 -0.00005 -0.00176 -0.00122 -0.00297 -1.41729 D11 0.73951 -0.00006 -0.00286 -0.00093 -0.00379 0.73572 D12 2.78731 -0.00005 -0.00201 -0.00119 -0.00321 2.78410 D13 2.95474 -0.00002 -0.00131 -0.00074 -0.00205 2.95269 D14 -1.17462 -0.00003 -0.00241 -0.00046 -0.00286 -1.17748 D15 0.87318 -0.00001 -0.00157 -0.00072 -0.00228 0.87090 D16 0.02614 0.00002 -0.00040 0.00036 -0.00004 0.02610 D17 -3.05517 -0.00000 -0.00179 -0.00065 -0.00244 -3.05761 D18 3.08088 0.00001 0.00028 0.00014 0.00043 3.08131 D19 -0.00043 -0.00001 -0.00111 -0.00087 -0.00197 -0.00241 D20 -0.33670 0.00000 -0.00031 -0.00011 -0.00043 -0.33712 D21 1.78538 0.00002 -0.00082 0.00097 0.00015 1.78553 D22 -2.46282 0.00003 0.00006 0.00044 0.00050 -2.46232 D23 2.74394 0.00003 0.00109 0.00093 0.00202 2.74596 D24 -1.41717 0.00005 0.00058 0.00201 0.00259 -1.41457 D25 0.61782 0.00006 0.00146 0.00148 0.00294 0.62076 D26 0.84936 0.00003 0.00093 -0.00009 0.00084 0.85020 D27 -1.25045 0.00001 0.00164 -0.00051 0.00113 -1.24932 D28 2.96865 0.00001 0.00139 -0.00036 0.00102 2.96968 D29 -1.32090 0.00002 0.00183 -0.00121 0.00062 -1.32028 D30 2.86247 0.00001 0.00254 -0.00163 0.00091 2.86338 D31 0.79839 -0.00000 0.00229 -0.00149 0.00080 0.79919 D32 2.98791 0.00001 0.00106 -0.00097 0.00009 2.98801 D33 0.88811 -0.00000 0.00177 -0.00139 0.00038 0.88849 D34 -1.17598 -0.00001 0.00152 -0.00124 0.00027 -1.17570 D35 -1.08215 -0.00003 -0.00039 0.00020 -0.00020 -1.08235 D36 3.06027 0.00002 0.00026 0.00055 0.00080 3.06108 D37 1.00442 -0.00001 0.00001 0.00011 0.00012 1.00454 D38 1.01897 -0.00003 -0.00110 0.00050 -0.00060 1.01836 D39 -1.12179 0.00002 -0.00045 0.00084 0.00040 -1.12139 D40 3.10555 -0.00001 -0.00070 0.00041 -0.00028 3.10526 D41 3.06565 -0.00003 -0.00084 0.00032 -0.00053 3.06512 D42 0.92489 0.00002 -0.00019 0.00066 0.00048 0.92537 D43 -1.13096 -0.00001 -0.00043 0.00023 -0.00021 -1.13117 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003955 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-1.237585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005803 0.023571 0.037906 2 6 0 -0.077001 -0.018166 1.579698 3 6 0 1.132437 0.001396 2.248347 4 6 0 2.505636 0.090422 1.625546 5 6 0 2.483433 -0.311520 0.145186 6 6 0 1.345431 0.426120 -0.569363 7 1 0 1.349513 0.225519 -1.647861 8 1 0 1.490367 1.507199 -0.443061 9 1 0 2.330501 -1.396737 0.058419 10 1 0 3.439261 -0.080323 -0.344378 11 1 0 2.942235 1.107782 1.695736 12 1 0 3.216570 -0.555080 2.166021 13 1 0 1.081725 -0.110143 3.333604 14 8 0 -1.241320 -0.154496 2.092603 15 1 0 -0.345129 -0.931117 -0.365525 16 17 0 -1.305780 1.204732 -0.647235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544577 0.000000 3 C 2.481097 1.382104 0.000000 4 C 2.962133 2.585325 1.510458 0.000000 5 C 2.502487 2.949525 2.519205 1.534117 0.000000 6 C 1.524935 2.615180 2.857490 2.505273 1.532887 7 H 2.165214 3.537154 3.908682 3.474200 2.188425 8 H 2.153233 2.979082 3.104712 2.705025 2.154055 9 H 2.724319 3.163986 2.861104 2.167533 1.099369 10 H 3.456236 4.008744 3.471360 2.186643 1.098514 11 H 3.542110 3.224438 2.191994 1.109308 2.151539 12 H 3.895219 3.388165 2.158716 1.101914 2.163466 13 H 3.469454 2.104113 1.092152 2.232759 3.488745 14 O 2.410145 1.279569 2.383963 3.783888 4.206051 15 H 1.094230 2.165471 3.144059 3.624192 2.940320 16 Cl 1.893359 2.822163 3.972067 4.575381 4.157533 6 7 8 9 10 6 C 0.000000 7 H 1.097003 0.000000 8 H 1.098039 1.764677 0.000000 9 H 2.165013 2.550577 3.064335 0.000000 10 H 2.165924 2.481865 2.515581 1.767637 0.000000 11 H 2.853966 3.807202 2.615704 3.054118 2.412611 12 H 3.456334 4.317515 3.747009 2.436286 2.564584 13 H 3.948452 4.999938 4.128678 3.733845 4.368800 14 O 3.756921 4.565950 4.080800 4.294062 5.277519 15 H 2.177529 2.419505 3.052940 2.748731 3.878904 16 Cl 2.764275 3.001781 2.819860 4.526380 4.925291 11 12 13 14 15 11 H 0.000000 12 H 1.749725 0.000000 13 H 2.761783 2.473617 0.000000 14 O 4.387821 4.476454 2.634120 0.000000 15 H 4.383225 4.385867 4.048885 2.729229 0.000000 16 Cl 4.852271 5.609188 4.824537 3.059145 2.358826 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489960 -0.275619 0.466005 2 6 0 0.018793 1.138924 0.111103 3 6 0 1.342521 1.222788 -0.277386 4 6 0 2.315711 0.076036 -0.416483 5 6 0 1.848247 -1.161162 0.360905 6 6 0 0.379637 -1.449970 0.029970 7 1 0 0.033826 -2.376155 0.505376 8 1 0 0.282346 -1.589851 -1.054769 9 1 0 1.954114 -0.981999 1.440398 10 1 0 2.462004 -2.039236 0.117961 11 1 0 2.474303 -0.224978 -1.472326 12 1 0 3.314845 0.372910 -0.058977 13 1 0 1.728193 2.229846 -0.450266 14 8 0 -0.796586 2.108521 0.290921 15 1 0 -0.711547 -0.318300 1.536713 16 17 0 -2.215005 -0.543905 -0.266833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5891124 1.3953198 0.9743515 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 433.0268934983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.489960 -0.275619 0.466005 2 C 2 1.9255 1.100 0.018793 1.138924 0.111103 3 C 3 1.9255 1.100 1.342521 1.222788 -0.277386 4 C 4 1.9255 1.100 2.315711 0.076036 -0.416483 5 C 5 1.9255 1.100 1.848247 -1.161162 0.360905 6 C 6 1.9255 1.100 0.379637 -1.449970 0.029970 7 H 7 1.4430 1.100 0.033826 -2.376155 0.505376 8 H 8 1.4430 1.100 0.282346 -1.589851 -1.054769 9 H 9 1.4430 1.100 1.954114 -0.981999 1.440398 10 H 10 1.4430 1.100 2.462004 -2.039236 0.117961 11 H 11 1.4430 1.100 2.474303 -0.224978 -1.472326 12 H 12 1.4430 1.100 3.314845 0.372910 -0.058977 13 H 13 1.4430 1.100 1.728193 2.229846 -0.450266 14 O 14 1.7500 1.100 -0.796586 2.108521 0.290921 15 H 15 1.4430 1.100 -0.711547 -0.318300 1.536713 16 Cl 16 1.9735 1.100 -2.215005 -0.543905 -0.266833 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000035 0.000009 -0.000224 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5370732. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1075 621. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1189 506. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -768.971271412 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0056 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055253 -0.000087291 0.000107742 2 6 0.000006474 0.000005623 -0.000047248 3 6 -0.000012804 -0.000025740 -0.000036094 4 6 -0.000036833 0.000019522 -0.000024890 5 6 -0.000034655 0.000020459 0.000016334 6 6 0.000057034 -0.000007181 -0.000011896 7 1 -0.000011876 0.000006215 0.000000991 8 1 -0.000011906 -0.000000570 0.000005663 9 1 0.000013242 0.000002770 -0.000005438 10 1 0.000008767 0.000006146 -0.000008945 11 1 0.000001678 -0.000003467 0.000016861 12 1 0.000022876 -0.000013163 0.000006465 13 1 0.000016610 0.000022951 0.000007400 14 8 -0.000003046 -0.000014102 0.000021615 15 1 0.000005303 0.000011706 -0.000015201 16 17 -0.000076115 0.000056121 -0.000033359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107742 RMS 0.000031685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101626 RMS 0.000014488 Search for a local minimum. Step number 9 out of a maximum of 99 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 4 5 6 7 8 9 DE= -1.21D-06 DEPred=-1.24D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.4270D+00 3.2340D-02 Trust test= 9.81D-01 RLast= 1.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.00592 0.01063 0.01183 0.02626 Eigenvalues --- 0.03013 0.03674 0.04230 0.04383 0.04937 Eigenvalues --- 0.05272 0.05718 0.06011 0.07620 0.07792 Eigenvalues --- 0.08040 0.09308 0.09602 0.11482 0.11968 Eigenvalues --- 0.15827 0.16255 0.16933 0.19192 0.19917 Eigenvalues --- 0.21324 0.25300 0.27384 0.28099 0.28202 Eigenvalues --- 0.30098 0.31434 0.31904 0.31938 0.31968 Eigenvalues --- 0.32011 0.32209 0.32394 0.32962 0.34798 Eigenvalues --- 0.50354 0.65724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.49433811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35367 -0.37070 -0.00264 0.02008 0.01089 RFO-DIIS coefs: -0.01130 Iteration 1 RMS(Cart)= 0.00024297 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91883 -0.00004 -0.00023 -0.00007 -0.00030 2.91853 R2 2.88171 0.00003 0.00010 0.00003 0.00013 2.88184 R3 2.06779 -0.00001 0.00005 -0.00009 -0.00004 2.06775 R4 3.57793 0.00010 0.00022 0.00047 0.00068 3.57861 R5 2.61180 -0.00001 0.00006 -0.00006 0.00000 2.61180 R6 2.41803 0.00001 -0.00001 0.00005 0.00003 2.41807 R7 2.85435 -0.00002 0.00005 -0.00006 -0.00000 2.85435 R8 2.06387 0.00000 -0.00001 -0.00000 -0.00001 2.06386 R9 2.89906 -0.00002 -0.00007 0.00000 -0.00007 2.89899 R10 2.09629 -0.00000 -0.00011 0.00007 -0.00004 2.09625 R11 2.08231 0.00003 -0.00003 0.00012 0.00009 2.08240 R12 2.89674 -0.00002 -0.00002 -0.00008 -0.00011 2.89663 R13 2.07751 -0.00000 0.00001 -0.00003 -0.00001 2.07749 R14 2.07589 0.00001 -0.00003 0.00006 0.00003 2.07592 R15 2.07303 -0.00000 -0.00010 0.00007 -0.00002 2.07301 R16 2.07499 -0.00000 0.00001 -0.00004 -0.00003 2.07496 A1 2.03951 0.00000 0.00007 0.00004 0.00011 2.03961 A2 1.90420 0.00002 0.00033 -0.00001 0.00033 1.90452 A3 1.91871 -0.00000 -0.00015 -0.00000 -0.00016 1.91855 A4 1.94468 -0.00001 -0.00001 0.00002 0.00002 1.94470 A5 1.87524 0.00000 -0.00018 0.00003 -0.00015 1.87509 A6 1.76064 -0.00000 -0.00011 -0.00010 -0.00021 1.76043 A7 2.02153 -0.00001 0.00007 -0.00013 -0.00006 2.02146 A8 2.03955 0.00003 -0.00002 0.00010 0.00008 2.03964 A9 2.21910 -0.00001 -0.00005 0.00003 -0.00001 2.21909 A10 2.21043 0.00002 -0.00006 0.00012 0.00005 2.21048 A11 2.02490 0.00001 0.00018 -0.00004 0.00013 2.02503 A12 2.04649 -0.00002 -0.00005 -0.00009 -0.00015 2.04634 A13 1.94903 0.00000 -0.00005 0.00009 0.00004 1.94907 A14 1.96685 -0.00001 0.00012 -0.00016 -0.00004 1.96681 A15 1.92814 0.00000 -0.00018 0.00018 0.00000 1.92814 A16 1.88288 0.00001 0.00022 -0.00008 0.00014 1.88301 A17 1.90621 -0.00000 -0.00008 0.00000 -0.00008 1.90613 A18 1.82583 -0.00000 -0.00003 -0.00004 -0.00007 1.82576 A19 1.91185 -0.00001 0.00012 -0.00009 0.00002 1.91187 A20 1.91431 0.00000 -0.00006 0.00004 -0.00002 1.91430 A21 1.94154 0.00000 -0.00001 0.00004 0.00003 1.94157 A22 1.91235 0.00001 0.00001 0.00004 0.00004 1.91240 A23 1.91446 0.00000 -0.00006 0.00004 -0.00002 1.91444 A24 1.86881 -0.00001 0.00000 -0.00006 -0.00006 1.86875 A25 1.91720 0.00000 -0.00009 0.00009 -0.00002 1.91718 A26 1.92464 -0.00000 -0.00016 0.00010 -0.00007 1.92457 A27 1.90715 -0.00001 0.00001 -0.00008 -0.00007 1.90708 A28 1.94714 0.00001 0.00011 0.00000 0.00011 1.94725 A29 1.89881 0.00000 0.00006 -0.00007 -0.00000 1.89881 A30 1.86777 0.00000 0.00009 -0.00004 0.00005 1.86782 D1 -0.25739 0.00000 -0.00007 0.00020 0.00013 -0.25726 D2 2.96137 0.00000 -0.00009 0.00010 0.00000 2.96137 D3 1.96770 -0.00000 0.00029 0.00025 0.00054 1.96824 D4 -1.09672 -0.00000 0.00027 0.00015 0.00041 -1.09631 D5 -2.39986 0.00000 0.00025 0.00013 0.00038 -2.39948 D6 0.81889 0.00000 0.00022 0.00003 0.00025 0.81915 D7 0.78791 0.00000 -0.00006 0.00002 -0.00005 0.78786 D8 2.94092 0.00001 -0.00011 0.00014 0.00004 2.94096 D9 -1.29389 0.00000 -0.00009 0.00010 0.00001 -1.29388 D10 -1.41729 -0.00001 -0.00060 -0.00002 -0.00062 -1.41790 D11 0.73572 -0.00000 -0.00064 0.00010 -0.00053 0.73519 D12 2.78410 -0.00001 -0.00062 0.00006 -0.00056 2.78354 D13 2.95269 0.00000 -0.00037 0.00007 -0.00030 2.95239 D14 -1.17748 0.00001 -0.00041 0.00019 -0.00022 -1.17770 D15 0.87090 0.00000 -0.00039 0.00015 -0.00025 0.87065 D16 0.02610 -0.00000 0.00013 -0.00038 -0.00026 0.02584 D17 -3.05761 -0.00001 -0.00057 -0.00028 -0.00085 -3.05846 D18 3.08131 0.00000 0.00016 -0.00027 -0.00011 3.08119 D19 -0.00241 -0.00001 -0.00054 -0.00017 -0.00070 -0.00311 D20 -0.33712 0.00000 -0.00009 0.00038 0.00029 -0.33683 D21 1.78553 0.00001 0.00025 0.00022 0.00048 1.78600 D22 -2.46232 0.00000 0.00017 0.00019 0.00036 -2.46196 D23 2.74596 0.00001 0.00062 0.00028 0.00089 2.74685 D24 -1.41457 0.00002 0.00096 0.00012 0.00108 -1.41350 D25 0.62076 0.00001 0.00088 0.00008 0.00096 0.62172 D26 0.85020 -0.00000 0.00006 -0.00025 -0.00018 0.85002 D27 -1.24932 -0.00000 0.00002 -0.00026 -0.00024 -1.24956 D28 2.96968 -0.00000 0.00006 -0.00023 -0.00017 2.96950 D29 -1.32028 0.00000 -0.00021 -0.00005 -0.00026 -1.32054 D30 2.86338 -0.00000 -0.00025 -0.00006 -0.00032 2.86306 D31 0.79919 -0.00000 -0.00021 -0.00003 -0.00025 0.79894 D32 2.98801 0.00000 -0.00025 0.00004 -0.00021 2.98780 D33 0.88849 -0.00000 -0.00029 0.00003 -0.00027 0.88822 D34 -1.17570 0.00000 -0.00025 0.00006 -0.00020 -1.17590 D35 -1.08235 0.00000 0.00004 0.00009 0.00013 -1.08222 D36 3.06108 0.00000 0.00025 -0.00009 0.00015 3.06123 D37 1.00454 -0.00000 0.00003 -0.00000 0.00003 1.00458 D38 1.01836 0.00000 0.00005 0.00011 0.00015 1.01852 D39 -1.12139 0.00000 0.00025 -0.00008 0.00017 -1.12122 D40 3.10526 -0.00000 0.00004 0.00001 0.00005 3.10532 D41 3.06512 0.00000 0.00001 0.00008 0.00009 3.06521 D42 0.92537 0.00000 0.00022 -0.00010 0.00011 0.92548 D43 -1.13117 -0.00000 0.00001 -0.00001 -0.00001 -1.13117 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-7.235612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5446 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5249 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,16) 1.8934 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3821 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2796 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5105 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0922 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1093 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1019 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5329 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0985 -DE/DX = 0.0 ! ! R15 R(6,7) 1.097 -DE/DX = 0.0 ! ! R16 R(6,8) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8551 -DE/DX = 0.0 ! ! A2 A(2,1,15) 109.1024 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9338 -DE/DX = 0.0 ! ! A4 A(6,1,15) 111.4218 -DE/DX = 0.0 ! ! A5 A(6,1,16) 107.4434 -DE/DX = 0.0 ! ! A6 A(15,1,16) 100.8773 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.825 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.8578 -DE/DX = 0.0 ! ! A9 A(3,2,14) 127.1452 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.6485 -DE/DX = 0.0 ! ! A11 A(2,3,13) 116.0184 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.2553 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.671 -DE/DX = 0.0 ! ! A14 A(3,4,11) 112.692 -DE/DX = 0.0 ! ! A15 A(3,4,12) 110.4741 -DE/DX = 0.0 ! ! A16 A(5,4,11) 107.8809 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.2176 -DE/DX = 0.0 ! ! A18 A(11,4,12) 104.6125 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5408 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.6822 -DE/DX = 0.0 ! ! A21 A(4,5,10) 111.242 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.5696 -DE/DX = 0.0 ! ! A23 A(6,5,10) 109.6906 -DE/DX = 0.0 ! ! A24 A(9,5,10) 107.0749 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8474 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.2738 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.2718 -DE/DX = 0.0 ! ! A28 A(5,6,7) 111.5631 -DE/DX = 0.0 ! ! A29 A(5,6,8) 108.794 -DE/DX = 0.0 ! ! A30 A(7,6,8) 107.0156 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.7472 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 169.674 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 112.7411 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -62.8377 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -137.502 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 46.9192 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 45.144 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 168.5024 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -74.1342 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) -81.2046 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) 42.1539 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) 159.5173 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 169.1768 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) -67.4647 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) 49.8987 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.4954 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.1884 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 176.546 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -0.1379 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -19.3157 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 102.3032 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -141.0808 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 157.3319 -DE/DX = 0.0 ! ! D24 D(13,3,4,11) -81.0492 -DE/DX = 0.0 ! ! D25 D(13,3,4,12) 35.5669 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 48.7129 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) -71.5807 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) 170.15 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -75.6467 -DE/DX = 0.0 ! ! D30 D(11,4,5,9) 164.0597 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 45.7904 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 171.2002 -DE/DX = 0.0 ! ! D33 D(12,4,5,9) 50.9065 -DE/DX = 0.0 ! ! D34 D(12,4,5,10) -67.3628 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -62.0143 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 175.3867 -DE/DX = 0.0 ! ! D37 D(4,5,6,8) 57.5561 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 58.348 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) -64.251 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) 177.9184 -DE/DX = 0.0 ! ! D41 D(10,5,6,1) 175.6185 -DE/DX = 0.0 ! ! D42 D(10,5,6,7) 53.0195 -DE/DX = 0.0 ! ! D43 D(10,5,6,8) -64.8111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005803 0.023571 0.037906 2 6 0 -0.077001 -0.018166 1.579698 3 6 0 1.132437 0.001396 2.248347 4 6 0 2.505636 0.090422 1.625546 5 6 0 2.483433 -0.311520 0.145186 6 6 0 1.345431 0.426120 -0.569363 7 1 0 1.349513 0.225519 -1.647861 8 1 0 1.490367 1.507199 -0.443061 9 1 0 2.330501 -1.396737 0.058419 10 1 0 3.439261 -0.080323 -0.344378 11 1 0 2.942235 1.107782 1.695736 12 1 0 3.216570 -0.555080 2.166021 13 1 0 1.081725 -0.110143 3.333604 14 8 0 -1.241320 -0.154496 2.092603 15 1 0 -0.345129 -0.931117 -0.365525 16 17 0 -1.305780 1.204732 -0.647235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544577 0.000000 3 C 2.481097 1.382104 0.000000 4 C 2.962133 2.585325 1.510458 0.000000 5 C 2.502487 2.949525 2.519205 1.534117 0.000000 6 C 1.524935 2.615180 2.857490 2.505273 1.532887 7 H 2.165214 3.537154 3.908682 3.474200 2.188425 8 H 2.153233 2.979082 3.104712 2.705025 2.154055 9 H 2.724319 3.163986 2.861104 2.167533 1.099369 10 H 3.456236 4.008744 3.471360 2.186643 1.098514 11 H 3.542110 3.224438 2.191994 1.109308 2.151539 12 H 3.895219 3.388165 2.158716 1.101914 2.163466 13 H 3.469454 2.104113 1.092152 2.232759 3.488745 14 O 2.410145 1.279569 2.383963 3.783888 4.206051 15 H 1.094230 2.165471 3.144059 3.624192 2.940320 16 Cl 1.893359 2.822163 3.972067 4.575381 4.157533 6 7 8 9 10 6 C 0.000000 7 H 1.097003 0.000000 8 H 1.098039 1.764677 0.000000 9 H 2.165013 2.550577 3.064335 0.000000 10 H 2.165924 2.481865 2.515581 1.767637 0.000000 11 H 2.853966 3.807202 2.615704 3.054118 2.412611 12 H 3.456334 4.317515 3.747009 2.436286 2.564584 13 H 3.948452 4.999938 4.128678 3.733845 4.368800 14 O 3.756921 4.565950 4.080800 4.294062 5.277519 15 H 2.177529 2.419505 3.052940 2.748731 3.878904 16 Cl 2.764275 3.001781 2.819860 4.526380 4.925291 11 12 13 14 15 11 H 0.000000 12 H 1.749725 0.000000 13 H 2.761783 2.473617 0.000000 14 O 4.387821 4.476454 2.634120 0.000000 15 H 4.383225 4.385867 4.048885 2.729229 0.000000 16 Cl 4.852271 5.609188 4.824537 3.059145 2.358826 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489960 -0.275619 0.466005 2 6 0 0.018793 1.138924 0.111103 3 6 0 1.342521 1.222788 -0.277386 4 6 0 2.315711 0.076036 -0.416483 5 6 0 1.848247 -1.161162 0.360905 6 6 0 0.379637 -1.449970 0.029970 7 1 0 0.033826 -2.376155 0.505376 8 1 0 0.282346 -1.589851 -1.054769 9 1 0 1.954114 -0.981999 1.440398 10 1 0 2.462004 -2.039236 0.117961 11 1 0 2.474303 -0.224978 -1.472326 12 1 0 3.314845 0.372910 -0.058977 13 1 0 1.728193 2.229846 -0.450266 14 8 0 -0.796586 2.108521 0.290921 15 1 0 -0.711547 -0.318300 1.536713 16 17 0 -2.215005 -0.543905 -0.266833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5891124 1.3953198 0.9743515 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.50959 -19.02524 -10.21966 -10.18721 -10.17480 Alpha occ. eigenvalues -- -10.16981 -10.16242 -10.11326 -9.42557 -7.18851 Alpha occ. eigenvalues -- -7.18041 -7.18021 -0.91795 -0.82307 -0.77971 Alpha occ. eigenvalues -- -0.70012 -0.67369 -0.58178 -0.56690 -0.48697 Alpha occ. eigenvalues -- -0.44228 -0.41433 -0.41058 -0.39273 -0.36901 Alpha occ. eigenvalues -- -0.36037 -0.34668 -0.32020 -0.31278 -0.29838 Alpha occ. eigenvalues -- -0.28788 -0.27709 -0.26628 -0.17400 -0.13422 Alpha virt. eigenvalues -- 0.02244 0.08839 0.12988 0.13460 0.16380 Alpha virt. eigenvalues -- 0.16969 0.17934 0.18832 0.20021 0.21437 Alpha virt. eigenvalues -- 0.23162 0.25937 0.26752 0.28352 0.32290 Alpha virt. eigenvalues -- 0.36466 0.40658 0.45376 0.46792 0.47779 Alpha virt. eigenvalues -- 0.48912 0.54988 0.56230 0.57718 0.58718 Alpha virt. eigenvalues -- 0.62019 0.64818 0.65164 0.66598 0.68079 Alpha virt. eigenvalues -- 0.69712 0.71397 0.73370 0.74824 0.78842 Alpha virt. eigenvalues -- 0.81904 0.84780 0.85761 0.87078 0.87930 Alpha virt. eigenvalues -- 0.89523 0.90676 0.92312 0.93794 0.95156 Alpha virt. eigenvalues -- 0.96160 0.97394 0.97722 1.00045 1.04537 Alpha virt. eigenvalues -- 1.07367 1.08746 1.09704 1.14879 1.17103 Alpha virt. eigenvalues -- 1.19184 1.21885 1.34606 1.44065 1.44927 Alpha virt. eigenvalues -- 1.51989 1.53952 1.58039 1.65279 1.67782 Alpha virt. eigenvalues -- 1.77861 1.80940 1.84306 1.86764 1.88467 Alpha virt. eigenvalues -- 1.90624 1.93173 1.95230 1.96423 1.98991 Alpha virt. eigenvalues -- 2.00914 2.01913 2.05862 2.06349 2.16894 Alpha virt. eigenvalues -- 2.19931 2.24090 2.31361 2.35831 2.39205 Alpha virt. eigenvalues -- 2.41298 2.44183 2.48850 2.55261 2.59825 Alpha virt. eigenvalues -- 2.63523 2.66379 2.72313 2.75365 2.95412 Alpha virt. eigenvalues -- 3.05740 3.13506 4.04150 4.12552 4.22310 Alpha virt. eigenvalues -- 4.29061 4.32996 4.48560 4.53175 4.70339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.604638 0.222559 -0.095551 -0.018827 -0.026608 0.247070 2 C 0.222559 4.391546 0.594564 0.002241 -0.014611 -0.002525 3 C -0.095551 0.594564 5.367823 0.307662 -0.037056 -0.006200 4 C -0.018827 0.002241 0.307662 5.064662 0.372104 -0.042119 5 C -0.026608 -0.014611 -0.037056 0.372104 5.025930 0.353439 6 C 0.247070 -0.002525 -0.006200 -0.042119 0.353439 5.136990 7 H -0.027467 0.002119 0.000003 0.005080 -0.033073 0.362073 8 H -0.043146 -0.002602 -0.000416 -0.004423 -0.039687 0.375518 9 H -0.001058 -0.000234 0.002601 -0.041527 0.370578 -0.047112 10 H 0.005525 0.000433 0.004757 -0.031967 0.357228 -0.038031 11 H 0.001922 -0.004770 -0.040087 0.344062 -0.037131 -0.011952 12 H -0.000931 0.002077 -0.037116 0.365695 -0.032087 0.007282 13 H 0.011681 -0.036923 0.323270 -0.059473 0.005284 -0.000547 14 O -0.110333 0.497039 -0.081238 0.004558 -0.000162 0.004330 15 H 0.339550 -0.026795 -0.001285 0.000861 -0.004078 -0.030304 16 Cl 0.159302 -0.042626 0.003750 -0.000678 0.006804 -0.058520 7 8 9 10 11 12 1 C -0.027467 -0.043146 -0.001058 0.005525 0.001922 -0.000931 2 C 0.002119 -0.002602 -0.000234 0.000433 -0.004770 0.002077 3 C 0.000003 -0.000416 0.002601 0.004757 -0.040087 -0.037116 4 C 0.005080 -0.004423 -0.041527 -0.031967 0.344062 0.365695 5 C -0.033073 -0.039687 0.370578 0.357228 -0.037131 -0.032087 6 C 0.362073 0.375518 -0.047112 -0.038031 -0.011952 0.007282 7 H 0.611732 -0.038594 -0.003680 -0.004211 -0.000275 -0.000163 8 H -0.038594 0.599828 0.006113 -0.003763 0.005306 0.000042 9 H -0.003680 0.006113 0.622125 -0.035451 0.007086 -0.007626 10 H -0.004211 -0.003763 -0.035451 0.628336 -0.001324 -0.002968 11 H -0.000275 0.005306 0.007086 -0.001324 0.691311 -0.056100 12 H -0.000163 0.000042 -0.007626 -0.002968 -0.056100 0.659098 13 H 0.000017 -0.000085 0.000012 -0.000172 0.001923 -0.005643 14 O -0.000075 0.000007 -0.000080 0.000001 -0.000014 -0.000027 15 H -0.005382 0.005640 0.002142 -0.000304 -0.000103 0.000110 16 Cl -0.001105 -0.000778 0.000165 -0.000104 0.000194 -0.000008 13 14 15 16 1 C 0.011681 -0.110333 0.339550 0.159302 2 C -0.036923 0.497039 -0.026795 -0.042626 3 C 0.323270 -0.081238 -0.001285 0.003750 4 C -0.059473 0.004558 0.000861 -0.000678 5 C 0.005284 -0.000162 -0.004078 0.006804 6 C -0.000547 0.004330 -0.030304 -0.058520 7 H 0.000017 -0.000075 -0.005382 -0.001105 8 H -0.000085 0.000007 0.005640 -0.000778 9 H 0.000012 -0.000080 0.002142 0.000165 10 H -0.000172 0.000001 -0.000304 -0.000104 11 H 0.001923 -0.000014 -0.000103 0.000194 12 H -0.005643 -0.000027 0.000110 -0.000008 13 H 0.717944 -0.000127 -0.000297 -0.000254 14 O -0.000127 8.432299 0.003503 0.012382 15 H -0.000297 0.003503 0.599077 -0.055274 16 Cl -0.000254 0.012382 -0.055274 17.221861 Mulliken charges: 1 1 C -0.268328 2 C 0.418508 3 C -0.305480 4 C -0.267910 5 C -0.266874 6 C -0.249391 7 H 0.133002 8 H 0.141040 9 H 0.125947 10 H 0.122012 11 H 0.099951 12 H 0.108364 13 H 0.043389 14 O -0.762061 15 H 0.172940 16 Cl -0.245110 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.095388 2 C 0.418508 3 C -0.262091 4 C -0.059595 5 C -0.018915 6 C 0.024652 14 O -0.762061 16 Cl -0.245110 Electronic spatial extent (au): = 1205.8614 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1098 Y= -7.2571 Z= 0.6374 Tot= 8.3643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1970 YY= -73.8193 ZZ= -57.6490 XY= 1.9454 XZ= 0.0610 YZ= -1.9266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9752 YY= -6.5975 ZZ= 9.5727 XY= 1.9454 XZ= 0.0610 YZ= -1.9266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1671 YYY= -34.4792 ZZZ= 3.5729 XYY= 8.3953 XXY= -3.0610 XXZ= 1.4089 XZZ= -5.3544 YZZ= -2.5719 YYZ= -3.5978 XYZ= 2.5596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.9027 YYYY= -603.0884 ZZZZ= -123.7244 XXXY= -7.5084 XXXZ= 8.3086 YYYX= 18.6357 YYYZ= -8.2593 ZZZX= 2.4343 ZZZY= 3.2211 XXYY= -266.2579 XXZZ= -185.2652 YYZZ= -113.0142 XXYZ= -0.1143 YYXZ= 2.8186 ZZXY= -2.1324 N-N= 4.330268934983D+02 E-N=-2.691457001146D+03 KE= 7.646561835306D+02 B after Tr= -0.035058 -0.088526 0.053289 Rot= 0.999821 0.016479 -0.007956 -0.004862 Ang= 2.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 O,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Cl,1,B15,2,A14,3,D13,0 Variables: B1=1.54457727 B2=1.38210443 B3=1.5104585 B4=1.53411679 B5=1.52493469 B6=1.09700255 B7=1.09803941 B8=1.09936877 B9=1.09851401 B10=1.10930841 B11=1.10191361 B12=1.09215177 B13=1.279569 B14=1.09422976 B15=1.89335917 A1=115.82500202 A2=126.64851329 A3=111.67103857 A4=116.85513348 A5=110.27380148 A6=109.27181456 A7=109.56959689 A8=109.69064873 A9=112.69198415 A10=110.4740837 A11=116.01837657 A12=116.85784947 A13=109.10235563 A14=109.93375238 D1=1.49544586 D2=-19.31573964 D3=-14.74716349 D4=168.50240959 D5=-74.13418267 D6=58.3479938 D7=175.6185093 D8=102.30316891 D9=-141.08081149 D10=-175.18837727 D11=169.67403266 D12=112.74110825 D13=-137.50200449 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C6H8Cl1O1(1-)\BESSELMAN\19-J an-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C6H8OCl(-1) 2-chlorocyclohexanone enolate 2\\-1,1\C,0.0058 029137,0.0235706548,0.0379064944\C,-0.0770005569,-0.0181655191,1.57969 78661\C,1.1324365895,0.0013956228,2.2483471042\C,2.5056362953,0.090422 354,1.6255456214\C,2.4834325396,-0.3115202748,0.1451863919\C,1.3454308 754,0.4261199994,-0.569363432\H,1.3495132102,0.2255193084,-1.647861132 1\H,1.4903671509,1.5071989356,-0.4430607893\H,2.3305006625,-1.39673683 21,0.0584191466\H,3.439260652,-0.0803228432,-0.344378116\H,2.942234580 5,1.1077818772,1.6957360417\H,3.2165700436,-0.555079791,2.1660211496\H ,1.0817251515,-0.1101427904,3.3336042312\O,-1.2413198755,-0.1544955223 ,2.0926028168\H,-0.3451285926,-0.9311171491,-0.3655250868\Cl,-1.305779 5021,1.2047316758,-0.6472352101\\Version=ES64L-G16RevC.01\State=1-A\HF =-768.9712714\RMSD=4.545e-09\RMSF=3.169e-05\Dipole=2.6034682,-0.142169 3,-2.007711\Quadrupole=-3.7393612,5.8113483,-2.0719871,0.4914778,2.356 246,3.4830145\PG=C01 [X(C6H8Cl1O1)]\\@ The archive entry for this job was punched. WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 35 minutes 24.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 1.8 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 06:02:37 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" ------------------------------------------- C6H8OCl(-1) 2-chlorocyclohexanone enolate 2 ------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0058029137,0.0235706548,0.0379064944 C,0,-0.0770005569,-0.0181655191,1.5796978661 C,0,1.1324365895,0.0013956228,2.2483471042 C,0,2.5056362953,0.090422354,1.6255456214 C,0,2.4834325396,-0.3115202748,0.1451863919 C,0,1.3454308754,0.4261199994,-0.569363432 H,0,1.3495132102,0.2255193084,-1.6478611321 H,0,1.4903671509,1.5071989356,-0.4430607893 H,0,2.3305006625,-1.3967368321,0.0584191466 H,0,3.439260652,-0.0803228432,-0.344378116 H,0,2.9422345805,1.1077818772,1.6957360417 H,0,3.2165700436,-0.555079791,2.1660211496 H,0,1.0817251515,-0.1101427904,3.3336042312 O,0,-1.2413198755,-0.1544955223,2.0926028168 H,0,-0.3451285926,-0.9311171491,-0.3655250868 Cl,0,-1.3057795021,1.2047316758,-0.6472352101 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5446 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5249 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.8934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3821 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2796 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5105 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5341 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1093 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1019 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5329 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0985 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.097 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.8551 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 109.1024 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.9338 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 111.4218 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 107.4434 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 100.8773 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.825 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.8578 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 127.1452 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 126.6485 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 116.0184 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.2553 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.671 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 112.692 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 110.4741 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 107.8809 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 109.2176 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 104.6125 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.5408 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.6822 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 111.242 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.5696 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 109.6906 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 107.0749 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8474 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 110.2738 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.2718 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 111.5631 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 108.794 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 107.0156 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -14.7472 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 169.674 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 112.7411 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) -62.8377 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -137.502 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 46.9192 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 45.144 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 168.5024 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -74.1342 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,5) -81.2046 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,7) 42.1539 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,8) 159.5173 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 169.1768 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,7) -67.4647 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,8) 49.8987 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.4954 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.1884 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 176.546 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) -0.1379 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -19.3157 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 102.3032 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -141.0808 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) 157.3319 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,11) -81.0492 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,12) 35.5669 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 48.7129 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,9) -71.5807 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) 170.15 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -75.6467 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,9) 164.0597 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) 45.7904 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 171.2002 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,9) 50.9065 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,10) -67.3628 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -62.0143 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 175.3867 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,8) 57.5561 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 58.348 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,7) -64.251 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,8) 177.9184 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,1) 175.6185 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,7) 53.0195 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,8) -64.8111 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 0.005803 0.023571 0.037906 2 6 0 -0.077001 -0.018166 1.579698 3 6 0 1.132437 0.001396 2.248347 4 6 0 2.505636 0.090422 1.625546 5 6 0 2.483433 -0.311520 0.145186 6 6 0 1.345431 0.426120 -0.569363 7 1 0 1.349513 0.225519 -1.647861 8 1 0 1.490367 1.507199 -0.443061 9 1 0 2.330501 -1.396737 0.058419 10 1 0 3.439261 -0.080323 -0.344378 11 1 0 2.942235 1.107782 1.695736 12 1 0 3.216570 -0.555080 2.166021 13 1 0 1.081725 -0.110143 3.333604 14 8 0 -1.241320 -0.154496 2.092603 15 1 0 -0.345129 -0.931117 -0.365525 16 17 0 -1.305780 1.204732 -0.647235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544577 0.000000 3 C 2.481097 1.382104 0.000000 4 C 2.962133 2.585325 1.510458 0.000000 5 C 2.502487 2.949525 2.519205 1.534117 0.000000 6 C 1.524935 2.615180 2.857490 2.505273 1.532887 7 H 2.165214 3.537154 3.908682 3.474200 2.188425 8 H 2.153233 2.979082 3.104712 2.705025 2.154055 9 H 2.724319 3.163986 2.861104 2.167533 1.099369 10 H 3.456236 4.008744 3.471360 2.186643 1.098514 11 H 3.542110 3.224438 2.191994 1.109308 2.151539 12 H 3.895219 3.388165 2.158716 1.101914 2.163466 13 H 3.469454 2.104113 1.092152 2.232759 3.488745 14 O 2.410145 1.279569 2.383963 3.783888 4.206051 15 H 1.094230 2.165471 3.144059 3.624192 2.940320 16 Cl 1.893359 2.822163 3.972067 4.575381 4.157533 6 7 8 9 10 6 C 0.000000 7 H 1.097003 0.000000 8 H 1.098039 1.764677 0.000000 9 H 2.165013 2.550577 3.064335 0.000000 10 H 2.165924 2.481865 2.515581 1.767637 0.000000 11 H 2.853966 3.807202 2.615704 3.054118 2.412611 12 H 3.456334 4.317515 3.747009 2.436286 2.564584 13 H 3.948452 4.999938 4.128678 3.733845 4.368800 14 O 3.756921 4.565950 4.080800 4.294062 5.277519 15 H 2.177529 2.419505 3.052940 2.748731 3.878904 16 Cl 2.764275 3.001781 2.819860 4.526380 4.925291 11 12 13 14 15 11 H 0.000000 12 H 1.749725 0.000000 13 H 2.761783 2.473617 0.000000 14 O 4.387821 4.476454 2.634120 0.000000 15 H 4.383225 4.385867 4.048885 2.729229 0.000000 16 Cl 4.852271 5.609188 4.824537 3.059145 2.358826 16 16 Cl 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489960 -0.275619 0.466005 2 6 0 0.018793 1.138924 0.111103 3 6 0 1.342521 1.222788 -0.277386 4 6 0 2.315711 0.076036 -0.416483 5 6 0 1.848247 -1.161162 0.360905 6 6 0 0.379637 -1.449970 0.029970 7 1 0 0.033826 -2.376155 0.505376 8 1 0 0.282346 -1.589851 -1.054769 9 1 0 1.954114 -0.981999 1.440398 10 1 0 2.462004 -2.039236 0.117961 11 1 0 2.474303 -0.224978 -1.472326 12 1 0 3.314845 0.372910 -0.058977 13 1 0 1.728193 2.229846 -0.450266 14 8 0 -0.796586 2.108521 0.290921 15 1 0 -0.711547 -0.318300 1.536713 16 17 0 -2.215005 -0.543905 -0.266833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5891124 1.3953198 0.9743515 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 433.0268934983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.489960 -0.275619 0.466005 2 C 2 1.9255 1.100 0.018793 1.138924 0.111103 3 C 3 1.9255 1.100 1.342521 1.222788 -0.277386 4 C 4 1.9255 1.100 2.315711 0.076036 -0.416483 5 C 5 1.9255 1.100 1.848247 -1.161162 0.360905 6 C 6 1.9255 1.100 0.379637 -1.449970 0.029970 7 H 7 1.4430 1.100 0.033826 -2.376155 0.505376 8 H 8 1.4430 1.100 0.282346 -1.589851 -1.054769 9 H 9 1.4430 1.100 1.954114 -0.981999 1.440398 10 H 10 1.4430 1.100 2.462004 -2.039236 0.117961 11 H 11 1.4430 1.100 2.474303 -0.224978 -1.472326 12 H 12 1.4430 1.100 3.314845 0.372910 -0.058977 13 H 13 1.4430 1.100 1.728193 2.229846 -0.450266 14 O 14 1.7500 1.100 -0.796586 2.108521 0.290921 15 H 15 1.4430 1.100 -0.711547 -0.318300 1.536713 16 Cl 16 1.9735 1.100 -2.215005 -0.543905 -0.266833 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556927/Gau-12364.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5370732. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 795 273. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1189 506. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -768.971271412 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 140 NOA= 35 NOB= 35 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=60306718. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.21D-15 1.96D-09 XBig12= 1.23D+02 6.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.21D-15 1.96D-09 XBig12= 2.37D+01 1.00D+00. 48 vectors produced by pass 2 Test12= 7.21D-15 1.96D-09 XBig12= 2.56D-01 6.38D-02. 48 vectors produced by pass 3 Test12= 7.21D-15 1.96D-09 XBig12= 1.03D-03 5.06D-03. 48 vectors produced by pass 4 Test12= 7.21D-15 1.96D-09 XBig12= 1.52D-06 1.26D-04. 27 vectors produced by pass 5 Test12= 7.21D-15 1.96D-09 XBig12= 1.40D-09 3.55D-06. 6 vectors produced by pass 6 Test12= 7.21D-15 1.96D-09 XBig12= 1.14D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 7.21D-15 1.96D-09 XBig12= 9.73D-16 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 274 with 51 vectors. Isotropic polarizability for W= 0.000000 103.56 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.50959 -19.02524 -10.21966 -10.18721 -10.17480 Alpha occ. eigenvalues -- -10.16981 -10.16242 -10.11326 -9.42557 -7.18851 Alpha occ. eigenvalues -- -7.18041 -7.18021 -0.91795 -0.82307 -0.77971 Alpha occ. eigenvalues -- -0.70012 -0.67369 -0.58178 -0.56690 -0.48697 Alpha occ. eigenvalues -- -0.44228 -0.41433 -0.41058 -0.39273 -0.36901 Alpha occ. eigenvalues -- -0.36037 -0.34668 -0.32020 -0.31278 -0.29838 Alpha occ. eigenvalues -- -0.28788 -0.27709 -0.26628 -0.17400 -0.13422 Alpha virt. eigenvalues -- 0.02244 0.08839 0.12988 0.13460 0.16380 Alpha virt. eigenvalues -- 0.16969 0.17934 0.18832 0.20021 0.21437 Alpha virt. eigenvalues -- 0.23162 0.25937 0.26752 0.28352 0.32290 Alpha virt. eigenvalues -- 0.36466 0.40658 0.45376 0.46792 0.47779 Alpha virt. eigenvalues -- 0.48912 0.54988 0.56230 0.57718 0.58718 Alpha virt. eigenvalues -- 0.62019 0.64818 0.65164 0.66598 0.68079 Alpha virt. eigenvalues -- 0.69712 0.71397 0.73370 0.74824 0.78842 Alpha virt. eigenvalues -- 0.81904 0.84780 0.85761 0.87078 0.87930 Alpha virt. eigenvalues -- 0.89523 0.90676 0.92312 0.93794 0.95156 Alpha virt. eigenvalues -- 0.96160 0.97394 0.97722 1.00045 1.04537 Alpha virt. eigenvalues -- 1.07367 1.08746 1.09704 1.14879 1.17103 Alpha virt. eigenvalues -- 1.19184 1.21885 1.34606 1.44065 1.44927 Alpha virt. eigenvalues -- 1.51989 1.53952 1.58039 1.65279 1.67782 Alpha virt. eigenvalues -- 1.77861 1.80940 1.84306 1.86764 1.88467 Alpha virt. eigenvalues -- 1.90624 1.93173 1.95230 1.96423 1.98991 Alpha virt. eigenvalues -- 2.00914 2.01913 2.05862 2.06349 2.16894 Alpha virt. eigenvalues -- 2.19931 2.24090 2.31361 2.35831 2.39205 Alpha virt. eigenvalues -- 2.41298 2.44183 2.48850 2.55261 2.59825 Alpha virt. eigenvalues -- 2.63523 2.66379 2.72313 2.75365 2.95412 Alpha virt. eigenvalues -- 3.05740 3.13506 4.04150 4.12552 4.22310 Alpha virt. eigenvalues -- 4.29061 4.32996 4.48560 4.53175 4.70339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.604638 0.222559 -0.095551 -0.018827 -0.026608 0.247070 2 C 0.222559 4.391546 0.594564 0.002241 -0.014611 -0.002525 3 C -0.095551 0.594564 5.367823 0.307662 -0.037056 -0.006200 4 C -0.018827 0.002241 0.307662 5.064662 0.372104 -0.042119 5 C -0.026608 -0.014611 -0.037056 0.372104 5.025930 0.353439 6 C 0.247070 -0.002525 -0.006200 -0.042119 0.353439 5.136990 7 H -0.027467 0.002119 0.000003 0.005080 -0.033073 0.362073 8 H -0.043146 -0.002602 -0.000416 -0.004423 -0.039687 0.375518 9 H -0.001058 -0.000234 0.002601 -0.041527 0.370578 -0.047112 10 H 0.005525 0.000433 0.004757 -0.031967 0.357228 -0.038031 11 H 0.001922 -0.004770 -0.040087 0.344062 -0.037131 -0.011952 12 H -0.000931 0.002077 -0.037116 0.365695 -0.032087 0.007282 13 H 0.011681 -0.036923 0.323270 -0.059473 0.005284 -0.000547 14 O -0.110333 0.497039 -0.081238 0.004558 -0.000162 0.004330 15 H 0.339550 -0.026795 -0.001285 0.000861 -0.004078 -0.030304 16 Cl 0.159302 -0.042626 0.003750 -0.000678 0.006804 -0.058520 7 8 9 10 11 12 1 C -0.027467 -0.043146 -0.001058 0.005525 0.001922 -0.000931 2 C 0.002119 -0.002602 -0.000234 0.000433 -0.004770 0.002077 3 C 0.000003 -0.000416 0.002601 0.004757 -0.040087 -0.037116 4 C 0.005080 -0.004423 -0.041527 -0.031967 0.344062 0.365695 5 C -0.033073 -0.039687 0.370578 0.357228 -0.037131 -0.032087 6 C 0.362073 0.375518 -0.047112 -0.038031 -0.011952 0.007282 7 H 0.611732 -0.038594 -0.003680 -0.004211 -0.000275 -0.000163 8 H -0.038594 0.599828 0.006113 -0.003763 0.005306 0.000042 9 H -0.003680 0.006113 0.622124 -0.035451 0.007086 -0.007626 10 H -0.004211 -0.003763 -0.035451 0.628336 -0.001324 -0.002968 11 H -0.000275 0.005306 0.007086 -0.001324 0.691310 -0.056100 12 H -0.000163 0.000042 -0.007626 -0.002968 -0.056100 0.659098 13 H 0.000017 -0.000085 0.000012 -0.000172 0.001923 -0.005643 14 O -0.000075 0.000007 -0.000080 0.000001 -0.000014 -0.000027 15 H -0.005382 0.005640 0.002142 -0.000304 -0.000103 0.000110 16 Cl -0.001105 -0.000778 0.000165 -0.000104 0.000194 -0.000008 13 14 15 16 1 C 0.011681 -0.110333 0.339550 0.159302 2 C -0.036923 0.497039 -0.026795 -0.042626 3 C 0.323270 -0.081238 -0.001285 0.003750 4 C -0.059473 0.004558 0.000861 -0.000678 5 C 0.005284 -0.000162 -0.004078 0.006804 6 C -0.000547 0.004330 -0.030304 -0.058520 7 H 0.000017 -0.000075 -0.005382 -0.001105 8 H -0.000085 0.000007 0.005640 -0.000778 9 H 0.000012 -0.000080 0.002142 0.000165 10 H -0.000172 0.000001 -0.000304 -0.000104 11 H 0.001923 -0.000014 -0.000103 0.000194 12 H -0.005643 -0.000027 0.000110 -0.000008 13 H 0.717944 -0.000127 -0.000297 -0.000254 14 O -0.000127 8.432299 0.003503 0.012382 15 H -0.000297 0.003503 0.599077 -0.055274 16 Cl -0.000254 0.012382 -0.055274 17.221861 Mulliken charges: 1 1 C -0.268328 2 C 0.418508 3 C -0.305480 4 C -0.267910 5 C -0.266874 6 C -0.249391 7 H 0.133002 8 H 0.141040 9 H 0.125947 10 H 0.122013 11 H 0.099952 12 H 0.108364 13 H 0.043389 14 O -0.762061 15 H 0.172940 16 Cl -0.245110 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.095388 2 C 0.418508 3 C -0.262091 4 C -0.059595 5 C -0.018915 6 C 0.024652 14 O -0.762061 16 Cl -0.245110 APT charges: 1 1 C 0.782277 2 C 0.863871 3 C -0.476036 4 C 0.364372 5 C 0.167802 6 C 0.068502 7 H -0.072809 8 H -0.051966 9 H -0.068614 10 H -0.100680 11 H -0.190644 12 H -0.134507 13 H -0.074409 14 O -1.229973 15 H -0.129089 16 Cl -0.718099 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.653189 2 C 0.863871 3 C -0.550445 4 C 0.039222 5 C -0.001492 6 C -0.056273 14 O -1.229973 16 Cl -0.718099 Electronic spatial extent (au): = 1205.8614 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1098 Y= -7.2571 Z= 0.6374 Tot= 8.3643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1970 YY= -73.8193 ZZ= -57.6490 XY= 1.9454 XZ= 0.0610 YZ= -1.9266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9752 YY= -6.5975 ZZ= 9.5727 XY= 1.9454 XZ= 0.0610 YZ= -1.9266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1671 YYY= -34.4792 ZZZ= 3.5729 XYY= 8.3953 XXY= -3.0610 XXZ= 1.4089 XZZ= -5.3544 YZZ= -2.5719 YYZ= -3.5978 XYZ= 2.5596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.9026 YYYY= -603.0884 ZZZZ= -123.7244 XXXY= -7.5084 XXXZ= 8.3086 YYYX= 18.6357 YYYZ= -8.2593 ZZZX= 2.4343 ZZZY= 3.2211 XXYY= -266.2579 XXZZ= -185.2652 YYZZ= -113.0142 XXYZ= -0.1143 YYXZ= 2.8186 ZZXY= -2.1324 N-N= 4.330268934983D+02 E-N=-2.691457007324D+03 KE= 7.646561858996D+02 Exact polarizability: 140.611 2.310 96.611 -6.009 0.329 73.459 Approx polarizability: 161.186 -2.403 105.361 -8.547 2.719 86.022 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -31.8284 -14.2634 -0.0052 -0.0046 -0.0044 15.0064 Low frequencies --- 73.4209 196.0331 218.0316 Diagonal vibrational polarizability: 38.3400669 8.9102449 8.7916730 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 -- 73.2641 195.9457 217.9365 Red. masses -- 4.0576 2.9378 11.1225 Frc consts -- 0.0128 0.0665 0.3113 IR Inten -- 0.4825 0.0922 0.9084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 -0.01 0.06 0.05 0.05 -0.18 0.11 2 6 -0.01 0.00 0.07 -0.00 0.05 0.02 -0.08 -0.18 0.04 3 6 -0.06 -0.02 -0.13 0.07 0.05 0.27 -0.11 -0.02 0.02 4 6 -0.10 -0.05 -0.19 -0.06 -0.01 -0.08 -0.03 0.06 -0.00 5 6 0.02 0.06 0.06 0.03 -0.08 -0.13 0.10 -0.03 -0.05 6 6 0.00 -0.03 0.23 -0.04 -0.00 0.12 0.08 -0.16 0.08 7 1 0.05 0.04 0.40 -0.01 0.06 0.27 0.20 -0.17 0.16 8 1 -0.06 -0.23 0.26 -0.18 -0.14 0.15 -0.00 -0.22 0.10 9 1 0.12 0.24 0.02 0.26 -0.20 -0.14 0.18 -0.09 -0.05 10 1 0.02 0.04 0.14 -0.06 -0.08 -0.36 0.15 0.04 -0.15 11 1 -0.31 -0.19 -0.18 -0.34 0.11 -0.16 -0.01 0.12 -0.02 12 1 -0.04 -0.01 -0.41 0.05 -0.14 -0.29 -0.04 0.10 -0.00 13 1 -0.06 -0.03 -0.18 0.11 0.05 0.36 -0.26 -0.00 -0.23 14 8 0.03 0.01 0.22 -0.03 0.05 -0.13 -0.32 -0.35 -0.17 15 1 -0.16 0.08 0.05 -0.06 0.12 0.04 0.08 -0.21 0.12 16 17 0.06 0.01 -0.14 0.02 -0.04 -0.02 0.13 0.34 0.01 4 5 6 A A A Frequencies -- 281.3599 304.3553 379.8680 Red. masses -- 3.6377 2.3808 2.8991 Frc consts -- 0.1697 0.1299 0.2465 IR Inten -- 6.6035 17.8926 4.2581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.13 0.00 -0.01 -0.05 -0.03 -0.02 0.22 2 6 -0.05 0.06 0.05 -0.00 0.03 0.00 -0.01 -0.06 0.16 3 6 -0.10 -0.03 -0.13 0.02 0.02 0.08 -0.04 -0.12 0.03 4 6 -0.04 -0.02 0.10 -0.12 -0.09 -0.07 0.04 -0.03 -0.06 5 6 -0.10 -0.12 -0.10 -0.10 0.03 0.11 0.08 0.03 0.02 6 6 -0.12 0.06 -0.01 -0.02 0.02 -0.13 0.06 0.15 -0.05 7 1 -0.19 0.04 -0.11 -0.12 -0.03 -0.30 0.06 -0.04 -0.43 8 1 -0.22 0.20 -0.02 0.13 0.18 -0.16 0.12 0.56 -0.11 9 1 0.01 -0.37 -0.06 -0.29 0.26 0.10 0.10 0.07 0.02 10 1 -0.17 -0.11 -0.33 -0.02 0.02 0.38 0.02 -0.02 0.03 11 1 0.25 0.08 0.12 -0.43 -0.22 -0.08 -0.13 -0.07 -0.07 12 1 -0.14 0.01 0.36 -0.00 -0.15 -0.35 0.08 0.03 -0.23 13 1 -0.11 -0.07 -0.38 0.08 -0.00 0.10 -0.17 -0.12 -0.27 14 8 -0.04 0.08 -0.00 -0.05 -0.01 -0.02 0.04 0.03 -0.10 15 1 0.00 0.04 0.14 0.11 -0.06 -0.03 -0.14 -0.19 0.19 16 17 0.18 -0.04 -0.00 0.11 -0.00 0.04 -0.05 -0.00 -0.04 7 8 9 A A A Frequencies -- 451.6695 479.2158 541.7794 Red. masses -- 4.2363 5.3113 4.3563 Frc consts -- 0.5092 0.7186 0.7534 IR Inten -- 36.8959 50.3074 50.9764 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.10 -0.10 -0.22 -0.06 0.24 -0.05 0.12 2 6 -0.13 0.13 -0.08 -0.12 -0.03 0.06 0.15 0.16 0.16 3 6 -0.10 -0.06 -0.04 -0.18 -0.05 0.06 0.08 0.21 -0.07 4 6 -0.06 -0.13 0.05 -0.12 0.09 0.03 -0.13 0.02 0.05 5 6 0.21 -0.21 0.10 0.04 0.02 -0.01 -0.06 -0.06 0.02 6 6 0.19 0.02 -0.01 0.08 -0.23 -0.04 0.01 -0.19 -0.04 7 1 -0.03 0.04 -0.15 0.20 -0.21 0.10 -0.04 -0.18 -0.06 8 1 0.36 0.10 -0.04 0.09 -0.40 -0.02 -0.01 -0.11 -0.04 9 1 0.34 -0.40 0.12 -0.06 0.06 -0.01 -0.15 -0.11 0.04 10 1 0.16 -0.18 -0.16 0.23 0.14 0.05 0.12 0.07 0.01 11 1 -0.20 -0.23 0.06 -0.07 0.15 0.02 -0.21 -0.02 0.05 12 1 -0.05 0.07 -0.16 -0.16 0.19 0.05 -0.05 -0.13 -0.02 13 1 0.12 -0.12 0.08 -0.28 -0.02 0.02 0.08 0.11 -0.67 14 8 -0.14 0.12 0.07 0.20 0.28 -0.09 -0.04 0.02 -0.06 15 1 0.10 0.06 -0.10 0.00 -0.38 -0.04 0.12 -0.23 0.08 16 17 -0.04 0.02 0.00 0.05 0.03 0.02 -0.08 -0.02 -0.04 10 11 12 A A A Frequencies -- 643.1667 685.1612 748.7424 Red. masses -- 2.5861 1.6829 2.3342 Frc consts -- 0.6303 0.4655 0.7710 IR Inten -- 4.7838 170.5929 53.8909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.16 0.03 0.13 -0.17 -0.08 -0.02 2 6 -0.02 0.12 0.13 -0.04 -0.01 -0.03 0.07 0.07 0.15 3 6 0.03 -0.09 0.04 -0.06 -0.04 -0.04 0.03 0.08 -0.18 4 6 0.18 -0.09 -0.07 -0.01 -0.01 -0.03 0.05 -0.01 -0.03 5 6 0.01 0.01 -0.06 -0.03 -0.00 -0.03 0.03 -0.02 0.04 6 6 0.01 -0.04 -0.04 0.00 -0.03 -0.02 -0.01 -0.03 0.03 7 1 0.09 0.08 0.25 -0.01 -0.01 0.01 0.01 -0.13 -0.14 8 1 -0.12 -0.33 0.01 -0.14 0.02 -0.01 0.11 0.08 -0.00 9 1 -0.22 0.38 -0.10 -0.20 0.23 -0.06 0.15 -0.14 0.05 10 1 0.05 -0.09 0.40 0.07 -0.01 0.25 -0.05 -0.04 -0.12 11 1 0.32 0.06 -0.09 0.18 0.06 -0.02 0.05 -0.15 0.02 12 1 0.11 -0.09 0.13 -0.11 0.06 0.16 0.06 0.00 -0.07 13 1 0.06 -0.15 -0.29 0.14 0.02 0.79 0.28 0.15 0.76 14 8 -0.15 0.09 0.00 -0.00 0.02 -0.01 -0.04 0.01 -0.05 15 1 -0.02 -0.15 -0.04 0.16 0.05 0.13 -0.17 -0.13 -0.02 16 17 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.01 13 14 15 A A A Frequencies -- 781.5772 883.7199 894.2846 Red. masses -- 3.6922 2.4189 1.4802 Frc consts -- 1.3289 1.1130 0.6975 IR Inten -- 13.8673 1.6420 10.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.13 -0.18 -0.02 -0.09 0.03 0.03 -0.05 0.06 2 6 0.08 -0.06 0.28 0.01 0.06 -0.06 -0.05 -0.02 -0.04 3 6 -0.10 -0.12 -0.05 0.07 -0.07 -0.00 -0.00 0.01 -0.03 4 6 -0.12 -0.00 0.06 -0.12 -0.12 0.06 0.12 0.01 0.07 5 6 -0.03 0.05 -0.02 -0.10 0.17 -0.09 -0.04 0.05 0.02 6 6 0.05 0.14 -0.04 0.13 0.05 0.03 -0.02 0.03 -0.07 7 1 -0.02 0.43 0.46 0.48 -0.09 0.01 0.20 0.12 0.26 8 1 0.02 -0.41 0.03 0.16 0.05 0.03 -0.19 -0.27 -0.01 9 1 -0.03 -0.09 0.01 0.12 0.00 -0.08 -0.15 -0.32 0.09 10 1 -0.09 0.05 -0.15 -0.14 0.21 -0.35 -0.16 0.01 -0.18 11 1 -0.12 -0.04 0.07 0.08 -0.13 0.09 -0.34 -0.30 0.08 12 1 -0.13 0.07 0.02 -0.15 -0.27 0.29 0.29 -0.04 -0.40 13 1 -0.06 -0.09 0.19 0.37 -0.19 0.01 -0.08 0.06 0.09 14 8 0.04 -0.07 -0.08 -0.04 0.02 0.02 -0.01 0.03 0.01 15 1 0.07 -0.13 -0.21 0.01 -0.09 0.04 0.14 -0.17 0.08 16 17 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 944.2760 983.2151 1055.6073 Red. masses -- 2.0274 2.5869 1.6735 Frc consts -- 1.0651 1.4734 1.0987 IR Inten -- 26.1611 36.9658 7.5890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.09 0.07 -0.06 -0.04 0.03 0.02 0.10 -0.04 2 6 0.05 0.02 -0.02 -0.04 -0.05 -0.01 -0.02 -0.04 0.06 3 6 0.03 -0.03 -0.04 -0.03 0.21 -0.01 -0.05 0.01 -0.02 4 6 -0.08 -0.00 0.12 -0.03 -0.07 -0.01 0.07 -0.03 0.04 5 6 0.13 -0.02 -0.08 -0.04 -0.15 -0.05 -0.07 0.03 -0.07 6 6 0.02 -0.02 -0.09 0.17 0.15 0.01 0.08 -0.10 0.05 7 1 0.18 0.01 0.10 0.31 0.21 0.24 0.12 -0.25 -0.22 8 1 -0.38 -0.11 -0.04 0.01 -0.10 0.05 0.10 0.22 0.00 9 1 -0.32 0.10 -0.05 -0.31 0.12 -0.07 -0.12 0.01 -0.06 10 1 0.50 0.16 0.21 -0.15 -0.35 0.37 0.08 0.14 -0.05 11 1 -0.27 -0.06 0.10 0.08 0.05 -0.03 -0.17 -0.09 0.03 12 1 -0.02 0.08 -0.13 -0.03 -0.27 0.17 0.23 -0.43 -0.05 13 1 0.22 -0.10 -0.00 -0.19 0.27 -0.02 -0.37 0.15 0.06 14 8 0.01 -0.05 0.00 0.05 -0.02 -0.01 -0.00 0.01 -0.01 15 1 -0.19 0.24 0.06 -0.06 -0.15 0.02 -0.22 0.47 -0.08 16 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 19 20 21 A A A Frequencies -- 1085.9050 1107.3325 1170.2361 Red. masses -- 1.5453 2.0312 1.3355 Frc consts -- 1.0736 1.4674 1.0776 IR Inten -- 10.0056 13.8767 0.2850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.08 -0.14 -0.08 -0.07 0.08 0.07 2 6 0.05 0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.02 3 6 0.01 -0.09 -0.00 -0.02 -0.02 -0.06 0.02 -0.04 -0.04 4 6 0.01 0.12 -0.01 0.02 0.01 0.14 0.01 0.04 0.04 5 6 -0.10 -0.07 -0.00 0.04 -0.01 -0.11 -0.04 -0.02 0.01 6 6 0.08 -0.01 0.04 -0.07 0.07 0.11 0.03 -0.03 -0.04 7 1 0.35 -0.16 -0.06 -0.19 0.02 -0.09 -0.17 0.07 0.02 8 1 0.07 0.08 0.02 -0.14 0.33 0.09 0.49 -0.30 -0.05 9 1 -0.31 -0.16 0.04 0.04 0.38 -0.16 0.25 0.18 -0.05 10 1 -0.34 -0.28 0.13 0.01 -0.12 0.23 -0.04 -0.02 -0.00 11 1 -0.14 0.25 -0.08 -0.44 0.31 -0.01 -0.24 0.46 -0.12 12 1 -0.02 0.46 -0.22 0.18 -0.19 -0.17 0.13 -0.31 -0.01 13 1 0.18 -0.16 -0.02 0.18 -0.09 0.00 0.03 -0.03 0.04 14 8 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.01 15 1 -0.13 0.18 -0.03 -0.02 -0.22 -0.11 0.24 -0.17 0.13 16 17 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 22 23 24 A A A Frequencies -- 1210.3492 1241.5003 1271.9804 Red. masses -- 1.2771 1.2880 1.3032 Frc consts -- 1.1023 1.1697 1.2423 IR Inten -- 15.1311 79.1776 24.5796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.02 -0.06 -0.04 -0.03 0.02 -0.06 -0.01 2 6 0.02 0.03 0.03 0.02 0.01 0.02 0.01 -0.02 0.02 3 6 -0.06 0.03 0.01 0.02 -0.04 0.00 0.01 -0.02 -0.02 4 6 -0.00 -0.07 0.04 -0.00 0.06 -0.03 -0.02 0.01 -0.05 5 6 0.06 0.03 -0.01 -0.03 -0.04 -0.02 0.02 -0.00 0.11 6 6 -0.07 -0.01 -0.02 0.04 0.03 0.07 -0.00 0.03 -0.05 7 1 0.37 -0.19 -0.05 -0.15 0.06 -0.02 0.22 0.02 0.09 8 1 -0.02 -0.03 -0.03 -0.04 0.16 0.07 -0.43 0.05 -0.01 9 1 0.25 0.17 -0.05 -0.31 -0.16 0.03 0.07 -0.20 0.14 10 1 -0.32 -0.26 0.09 0.33 0.21 -0.01 0.04 0.06 -0.05 11 1 -0.03 0.01 0.02 0.05 -0.11 0.02 -0.05 0.53 -0.19 12 1 -0.04 0.13 -0.02 0.03 -0.10 0.00 0.05 -0.44 0.16 13 1 -0.10 0.04 -0.03 -0.09 0.00 0.01 0.05 -0.03 0.01 14 8 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 15 1 0.59 0.37 0.14 0.76 0.07 0.15 -0.04 0.34 -0.01 16 17 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1284.5637 1345.0436 1374.7869 Red. masses -- 1.4867 1.4520 1.5673 Frc consts -- 1.4454 1.5477 1.7453 IR Inten -- 28.7131 3.0800 12.4986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 -0.13 0.04 -0.01 0.07 -0.02 2 6 -0.11 -0.13 0.06 0.05 0.01 0.00 -0.02 -0.05 0.00 3 6 -0.00 0.08 -0.00 0.05 -0.05 -0.01 0.07 -0.04 -0.01 4 6 0.02 0.02 -0.00 -0.03 0.05 0.02 -0.06 0.16 -0.01 5 6 -0.00 0.02 -0.02 -0.02 -0.03 -0.02 0.01 -0.04 0.02 6 6 0.03 -0.02 -0.01 0.03 0.04 -0.05 0.03 -0.03 -0.01 7 1 -0.25 0.09 -0.00 -0.34 0.24 0.07 0.18 -0.11 -0.04 8 1 0.09 -0.05 -0.01 0.13 -0.21 -0.03 -0.38 0.10 0.00 9 1 -0.04 -0.03 -0.00 0.15 0.26 -0.09 0.30 0.23 -0.06 10 1 -0.10 -0.05 -0.00 -0.08 -0.06 -0.02 -0.24 -0.24 0.11 11 1 0.04 -0.10 0.03 -0.00 -0.25 0.10 0.05 -0.48 0.17 12 1 0.04 0.00 -0.04 -0.02 0.04 -0.00 0.06 -0.36 0.11 13 1 0.77 -0.25 -0.20 -0.29 0.09 0.05 0.01 -0.03 -0.01 14 8 0.01 0.02 -0.01 -0.03 0.03 0.01 -0.02 0.03 0.01 15 1 0.10 0.36 0.04 -0.18 0.64 0.03 0.07 -0.26 -0.02 16 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1379.6015 1380.9497 1398.2297 Red. masses -- 1.8535 1.5002 2.5373 Frc consts -- 2.0785 1.6856 2.9226 IR Inten -- 82.0162 5.9670 144.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.04 -0.02 0.01 0.02 -0.04 0.00 2 6 -0.00 -0.15 0.02 -0.01 0.01 0.00 -0.05 0.19 0.00 3 6 0.10 0.02 -0.02 -0.00 -0.02 0.00 -0.17 0.00 0.05 4 6 0.00 -0.02 0.02 -0.04 0.08 -0.03 0.08 0.07 -0.03 5 6 -0.09 -0.10 0.02 0.10 -0.00 -0.03 -0.11 -0.10 0.04 6 6 -0.08 0.06 -0.00 -0.14 0.05 0.02 -0.02 0.05 -0.02 7 1 0.53 -0.14 0.05 0.31 -0.13 -0.00 0.24 -0.02 0.03 8 1 0.20 -0.03 -0.01 0.61 -0.18 -0.02 -0.04 -0.07 -0.00 9 1 0.25 0.26 -0.08 -0.38 -0.20 0.06 0.41 0.28 -0.08 10 1 0.45 0.30 -0.08 0.02 -0.09 0.10 0.39 0.27 -0.07 11 1 0.02 0.05 -0.01 0.08 -0.16 0.04 0.03 -0.28 0.06 12 1 -0.06 0.34 -0.12 0.06 -0.40 0.11 0.16 -0.18 -0.02 13 1 -0.00 0.06 -0.02 0.04 -0.04 0.00 0.34 -0.21 -0.06 14 8 -0.05 0.08 0.01 0.00 0.00 -0.00 0.09 -0.11 -0.02 15 1 0.02 0.02 -0.03 -0.12 0.10 -0.02 -0.09 0.11 -0.02 16 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1506.2856 1513.9193 1527.9867 Red. masses -- 1.0948 1.1007 1.1050 Frc consts -- 1.4636 1.4864 1.5200 IR Inten -- 11.3033 11.2797 13.9170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 2 6 0.02 -0.01 -0.00 -0.01 0.02 0.00 -0.02 0.01 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 6 0.01 0.00 -0.01 -0.03 0.00 0.02 -0.06 -0.01 0.04 5 6 -0.05 0.04 -0.06 0.00 -0.00 0.00 -0.02 0.02 -0.01 6 6 -0.01 -0.00 -0.01 -0.02 -0.07 -0.04 0.01 0.03 0.01 7 1 -0.00 0.07 0.11 0.07 0.24 0.58 -0.05 -0.10 -0.27 8 1 0.07 0.09 -0.03 0.20 0.59 -0.12 -0.10 -0.26 0.06 9 1 0.43 -0.51 0.01 0.01 0.05 -0.01 0.14 -0.15 0.00 10 1 0.18 -0.02 0.65 -0.03 -0.02 -0.02 0.04 0.00 0.20 11 1 -0.16 -0.08 -0.00 0.30 0.06 0.03 0.58 0.15 0.06 12 1 -0.07 0.04 0.15 0.11 -0.06 -0.28 0.21 -0.11 -0.56 13 1 -0.00 -0.00 0.00 -0.02 0.01 0.01 -0.04 0.01 0.01 14 8 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 15 1 -0.02 0.03 -0.00 -0.00 0.02 0.00 -0.01 0.01 -0.00 16 17 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1649.9953 2893.3267 2988.2944 Red. masses -- 6.5649 1.0772 1.0805 Frc consts -- 10.5304 5.3128 5.6847 IR Inten -- 418.3691 230.7325 125.1070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.49 -0.19 -0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.37 0.06 0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.04 0.01 -0.01 0.01 -0.02 -0.08 -0.07 -0.02 -0.03 5 6 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 6 6 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.05 0.04 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 9 1 -0.02 0.06 -0.01 -0.00 -0.01 -0.04 -0.01 -0.03 -0.16 10 1 0.00 0.03 -0.07 0.02 -0.02 -0.01 -0.06 0.09 0.03 11 1 0.27 -0.18 0.10 -0.12 0.26 0.95 -0.02 -0.01 0.00 12 1 0.17 -0.28 -0.16 -0.01 -0.01 -0.04 0.88 0.27 0.33 13 1 0.36 -0.30 -0.03 0.01 0.01 -0.00 -0.02 -0.05 0.01 14 8 -0.13 0.14 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.03 -0.17 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 17 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 3024.0333 3037.1352 3060.3317 Red. masses -- 1.0613 1.0630 1.0993 Frc consts -- 5.7182 5.7774 6.0660 IR Inten -- 109.8445 29.8000 137.9095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.03 0.03 -0.05 -0.01 0.01 0.02 0.03 -0.06 -0.06 6 6 -0.00 -0.01 0.01 -0.02 -0.05 -0.04 -0.01 -0.03 0.01 7 1 0.05 0.13 -0.07 0.18 0.48 -0.27 0.11 0.30 -0.16 8 1 -0.00 -0.00 -0.00 0.06 0.08 0.75 0.01 0.00 0.08 9 1 0.07 0.14 0.73 -0.02 -0.04 -0.24 0.06 0.08 0.53 10 1 0.34 -0.49 -0.15 0.09 -0.14 -0.04 -0.42 0.60 0.16 11 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.05 12 1 0.17 0.06 0.06 -0.03 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.03 0.01 0.01 0.02 -0.00 0.01 0.01 -0.00 14 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.06 16 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3072.4919 3093.0403 3110.2973 Red. masses -- 1.1000 1.0912 1.0864 Frc consts -- 6.1182 6.1506 6.1922 IR Inten -- 25.6898 104.5954 106.2580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.04 0.02 0.00 -0.07 0.00 0.00 -0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.08 0.01 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 5 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 6 6 0.01 0.04 -0.07 0.01 0.02 -0.04 0.00 0.00 -0.00 7 1 -0.20 -0.52 0.26 -0.11 -0.30 0.15 -0.02 -0.04 0.02 8 1 0.05 0.08 0.55 0.03 0.04 0.31 0.00 0.00 0.02 9 1 0.02 0.04 0.21 0.01 0.02 0.09 0.00 0.00 0.02 10 1 -0.07 0.09 0.02 0.00 -0.00 0.00 0.01 -0.02 -0.00 11 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.01 0.02 13 1 -0.00 0.00 0.00 -0.04 -0.09 0.02 0.35 0.91 -0.16 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.10 0.02 -0.48 -0.19 -0.03 0.84 -0.02 -0.01 0.09 16 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 17 and mass 34.96885 Molecular mass: 131.02637 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 697.050164 1293.424819 1852.248683 X 0.999606 -0.026161 -0.010154 Y 0.025999 0.999538 -0.015744 Z 0.010562 0.015473 0.999824 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12426 0.06696 0.04676 Rotational constants (GHZ): 2.58911 1.39532 0.97435 Zero-point vibrational energy 336585.9 (Joules/Mol) 80.44595 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.41 281.92 313.56 404.81 437.90 (Kelvin) 546.55 649.85 689.48 779.50 925.37 985.79 1077.27 1124.52 1271.48 1286.68 1358.60 1414.63 1518.78 1562.38 1593.20 1683.71 1741.42 1786.24 1830.10 1848.20 1935.22 1978.01 1984.94 1986.88 2011.74 2167.21 2178.19 2198.43 2373.98 4162.85 4299.49 4350.91 4369.76 4403.13 4420.63 4450.20 4475.02 Zero-point correction= 0.128199 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.095792 Sum of electronic and zero-point Energies= -768.843073 Sum of electronic and thermal Energies= -768.835623 Sum of electronic and thermal Enthalpies= -768.834679 Sum of electronic and thermal Free Energies= -768.875479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 28.015 85.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.524 Rotational 0.889 2.981 28.903 Vibrational 83.343 22.053 16.445 Vibration 1 0.599 1.967 4.064 Vibration 2 0.636 1.846 2.171 Vibration 3 0.646 1.814 1.976 Vibration 4 0.681 1.708 1.525 Vibration 5 0.695 1.665 1.393 Vibration 6 0.750 1.513 1.040 Vibration 7 0.810 1.357 0.791 Vibration 8 0.836 1.296 0.712 Vibration 9 0.897 1.158 0.561 Q Log10(Q) Ln(Q) Total Bot 0.868372D-44 -44.061294 -101.454879 Total V=0 0.805378D+15 14.906000 34.322333 Vib (Bot) 0.318432D-57 -57.496984 -132.391698 Vib (Bot) 1 0.281378D+01 0.449290 1.034529 Vib (Bot) 2 0.101917D+01 0.008245 0.018985 Vib (Bot) 3 0.908402D+00 -0.041722 -0.096069 Vib (Bot) 4 0.682838D+00 -0.165682 -0.381497 Vib (Bot) 5 0.623310D+00 -0.205296 -0.472711 Vib (Bot) 6 0.476013D+00 -0.322381 -0.742311 Vib (Bot) 7 0.379159D+00 -0.421179 -0.969800 Vib (Bot) 8 0.349235D+00 -0.456883 -1.052011 Vib (Bot) 9 0.291942D+00 -0.534704 -1.231202 Vib (V=0) 0.295332D+02 1.470310 3.385514 Vib (V=0) 1 0.335786D+01 0.526063 1.211304 Vib (V=0) 2 0.163521D+01 0.213573 0.491771 Vib (V=0) 3 0.153692D+01 0.186650 0.429777 Vib (V=0) 4 0.134633D+01 0.129150 0.297380 Vib (V=0) 5 0.129907D+01 0.113633 0.261650 Vib (V=0) 6 0.119035D+01 0.075676 0.174250 Vib (V=0) 7 0.112750D+01 0.052118 0.120006 Vib (V=0) 8 0.110989D+01 0.045280 0.104260 Vib (V=0) 9 0.107899D+01 0.033018 0.076026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589511D+08 7.770492 17.892219 Rotational 0.462592D+06 5.665198 13.044600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055288 -0.000087323 0.000107752 2 6 0.000006490 0.000005626 -0.000047266 3 6 -0.000012805 -0.000025734 -0.000036084 4 6 -0.000036828 0.000019530 -0.000024864 5 6 -0.000034648 0.000020453 0.000016315 6 6 0.000057007 -0.000007163 -0.000011903 7 1 -0.000011873 0.000006213 0.000000993 8 1 -0.000011902 -0.000000574 0.000005664 9 1 0.000013242 0.000002769 -0.000005436 10 1 0.000008764 0.000006146 -0.000008941 11 1 0.000001676 -0.000003471 0.000016857 12 1 0.000022873 -0.000013163 0.000006460 13 1 0.000016611 0.000022951 0.000007394 14 8 -0.000003067 -0.000014103 0.000021626 15 1 0.000005297 0.000011714 -0.000015203 16 17 -0.000076126 0.000056130 -0.000033363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107752 RMS 0.000031688 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101640 RMS 0.000014489 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 --- 0.00242 0.00449 0.00581 0.00978 0.02244 Eigenvalues --- 0.02661 0.03436 0.03664 0.04048 0.04201 Eigenvalues --- 0.04651 0.05205 0.05865 0.06206 0.06972 Eigenvalues --- 0.07753 0.08020 0.08974 0.09403 0.10349 Eigenvalues --- 0.11170 0.12523 0.14414 0.17519 0.17986 Eigenvalues --- 0.20347 0.22040 0.26161 0.26270 0.26719 Eigenvalues --- 0.28679 0.29124 0.30563 0.32447 0.32559 Eigenvalues --- 0.32846 0.33349 0.33721 0.33908 0.34579 Eigenvalues --- 0.43777 0.62092 Angle between quadratic step and forces= 63.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047782 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91883 -0.00004 0.00000 -0.00035 -0.00035 2.91848 R2 2.88171 0.00003 0.00000 0.00007 0.00007 2.88178 R3 2.06779 -0.00001 0.00000 -0.00005 -0.00005 2.06775 R4 3.57793 0.00010 0.00000 0.00123 0.00123 3.57916 R5 2.61180 -0.00001 0.00000 -0.00001 -0.00001 2.61179 R6 2.41803 0.00001 0.00000 0.00003 0.00003 2.41807 R7 2.85435 -0.00002 0.00000 -0.00008 -0.00008 2.85427 R8 2.06387 0.00000 0.00000 0.00002 0.00002 2.06389 R9 2.89906 -0.00002 0.00000 -0.00006 -0.00006 2.89900 R10 2.09629 -0.00000 0.00000 -0.00002 -0.00002 2.09627 R11 2.08231 0.00003 0.00000 0.00011 0.00011 2.08243 R12 2.89674 -0.00002 0.00000 -0.00011 -0.00011 2.89663 R13 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 R14 2.07589 0.00001 0.00000 0.00003 0.00003 2.07592 R15 2.07303 -0.00000 0.00000 -0.00002 -0.00002 2.07301 R16 2.07499 -0.00000 0.00000 -0.00002 -0.00002 2.07498 A1 2.03951 0.00000 0.00000 0.00003 0.00003 2.03954 A2 1.90420 0.00002 0.00000 0.00056 0.00056 1.90475 A3 1.91871 -0.00000 0.00000 -0.00014 -0.00014 1.91856 A4 1.94468 -0.00001 0.00000 0.00008 0.00008 1.94475 A5 1.87524 0.00000 0.00000 -0.00022 -0.00022 1.87502 A6 1.76064 -0.00000 0.00000 -0.00039 -0.00039 1.76025 A7 2.02153 -0.00001 0.00000 -0.00015 -0.00015 2.02137 A8 2.03955 0.00003 0.00000 0.00026 0.00026 2.03981 A9 2.21910 -0.00001 0.00000 -0.00010 -0.00010 2.21900 A10 2.21043 0.00002 0.00000 0.00018 0.00018 2.21062 A11 2.02490 0.00001 0.00000 0.00008 0.00008 2.02499 A12 2.04649 -0.00002 0.00000 -0.00023 -0.00023 2.04626 A13 1.94903 0.00000 0.00000 0.00008 0.00008 1.94911 A14 1.96685 -0.00001 0.00000 -0.00009 -0.00009 1.96675 A15 1.92814 0.00000 0.00000 0.00002 0.00002 1.92815 A16 1.88288 0.00001 0.00000 0.00022 0.00022 1.88310 A17 1.90621 -0.00000 0.00000 -0.00013 -0.00013 1.90608 A18 1.82583 -0.00000 0.00000 -0.00011 -0.00011 1.82572 A19 1.91185 -0.00001 0.00000 0.00008 0.00008 1.91193 A20 1.91431 0.00000 0.00000 0.00001 0.00001 1.91432 A21 1.94154 0.00000 0.00000 -0.00001 -0.00001 1.94153 A22 1.91235 0.00001 0.00000 0.00003 0.00003 1.91238 A23 1.91446 0.00000 0.00000 0.00001 0.00001 1.91448 A24 1.86881 -0.00001 0.00000 -0.00013 -0.00013 1.86868 A25 1.91720 0.00000 0.00000 -0.00008 -0.00008 1.91712 A26 1.92464 -0.00000 0.00000 -0.00005 -0.00005 1.92459 A27 1.90715 -0.00001 0.00000 -0.00010 -0.00010 1.90705 A28 1.94714 0.00001 0.00000 0.00012 0.00012 1.94727 A29 1.89881 0.00000 0.00000 0.00005 0.00005 1.89886 A30 1.86777 0.00000 0.00000 0.00005 0.00005 1.86783 D1 -0.25739 0.00000 0.00000 -0.00050 -0.00050 -0.25789 D2 2.96137 0.00000 0.00000 -0.00058 -0.00058 2.96079 D3 1.96770 -0.00000 0.00000 0.00014 0.00014 1.96784 D4 -1.09672 -0.00000 0.00000 0.00005 0.00006 -1.09667 D5 -2.39986 0.00000 0.00000 -0.00010 -0.00010 -2.39997 D6 0.81889 0.00000 0.00000 -0.00019 -0.00019 0.81871 D7 0.78791 0.00000 0.00000 0.00056 0.00056 0.78847 D8 2.94092 0.00001 0.00000 0.00063 0.00063 2.94155 D9 -1.29389 0.00000 0.00000 0.00061 0.00061 -1.29328 D10 -1.41729 -0.00001 0.00000 -0.00032 -0.00032 -1.41761 D11 0.73572 -0.00000 0.00000 -0.00026 -0.00026 0.73547 D12 2.78410 -0.00001 0.00000 -0.00028 -0.00028 2.78382 D13 2.95269 0.00000 0.00000 0.00021 0.00021 2.95290 D14 -1.17748 0.00001 0.00000 0.00028 0.00028 -1.17720 D15 0.87090 0.00000 0.00000 0.00026 0.00026 0.87115 D16 0.02610 -0.00000 0.00000 -0.00021 -0.00021 0.02589 D17 -3.05761 -0.00001 0.00000 -0.00090 -0.00090 -3.05852 D18 3.08131 0.00000 0.00000 -0.00010 -0.00010 3.08121 D19 -0.00241 -0.00001 0.00000 -0.00079 -0.00079 -0.00320 D20 -0.33712 0.00000 0.00000 0.00081 0.00081 -0.33632 D21 1.78553 0.00001 0.00000 0.00109 0.00109 1.78662 D22 -2.46232 0.00000 0.00000 0.00090 0.00090 -2.46142 D23 2.74596 0.00001 0.00000 0.00152 0.00152 2.74748 D24 -1.41457 0.00002 0.00000 0.00180 0.00180 -1.41277 D25 0.62076 0.00001 0.00000 0.00162 0.00162 0.62237 D26 0.85020 -0.00000 0.00000 -0.00069 -0.00069 0.84951 D27 -1.24932 -0.00000 0.00000 -0.00078 -0.00078 -1.25010 D28 2.96968 -0.00000 0.00000 -0.00063 -0.00063 2.96905 D29 -1.32028 0.00000 0.00000 -0.00079 -0.00079 -1.32107 D30 2.86338 -0.00000 0.00000 -0.00088 -0.00088 2.86250 D31 0.79919 -0.00000 0.00000 -0.00072 -0.00072 0.79847 D32 2.98801 0.00000 0.00000 -0.00071 -0.00071 2.98730 D33 0.88849 -0.00000 0.00000 -0.00080 -0.00080 0.88769 D34 -1.17570 0.00000 0.00000 -0.00064 -0.00064 -1.17634 D35 -1.08235 0.00000 0.00000 0.00010 0.00010 -1.08226 D36 3.06108 0.00000 0.00000 0.00013 0.00013 3.06121 D37 1.00454 -0.00000 0.00000 -0.00004 -0.00004 1.00451 D38 1.01836 0.00000 0.00000 0.00018 0.00018 1.01854 D39 -1.12139 0.00000 0.00000 0.00021 0.00021 -1.12118 D40 3.10526 -0.00000 0.00000 0.00004 0.00004 3.10530 D41 3.06512 0.00000 0.00000 0.00005 0.00005 3.06517 D42 0.92537 0.00000 0.00000 0.00008 0.00008 0.92545 D43 -1.13117 -0.00000 0.00000 -0.00009 -0.00009 -1.13125 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.423740D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5444 -DE/DX = 0.0 ! ! R2 R(1,6) 1.525 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,16) 1.894 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3821 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2796 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5104 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0922 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1093 -DE/DX = 0.0 ! ! R11 R(4,12) 1.102 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5328 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0985 -DE/DX = 0.0 ! ! R15 R(6,7) 1.097 -DE/DX = 0.0 ! ! R16 R(6,8) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8568 -DE/DX = 0.0 ! ! A2 A(2,1,15) 109.1344 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.9256 -DE/DX = 0.0 ! ! A4 A(6,1,15) 111.4262 -DE/DX = 0.0 ! ! A5 A(6,1,16) 107.4307 -DE/DX = 0.0 ! ! A6 A(15,1,16) 100.8551 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8162 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.8727 -DE/DX = 0.0 ! ! A9 A(3,2,14) 127.1395 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.659 -DE/DX = 0.0 ! ! A11 A(2,3,13) 116.0231 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.242 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.6756 -DE/DX = 0.0 ! ! A14 A(3,4,11) 112.6867 -DE/DX = 0.0 ! ! A15 A(3,4,12) 110.475 -DE/DX = 0.0 ! ! A16 A(5,4,11) 107.8937 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.2103 -DE/DX = 0.0 ! ! A18 A(11,4,12) 104.6063 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5457 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.6825 -DE/DX = 0.0 ! ! A21 A(4,5,10) 111.2414 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.5712 -DE/DX = 0.0 ! ! A23 A(6,5,10) 109.6915 -DE/DX = 0.0 ! ! A24 A(9,5,10) 107.0676 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.843 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.2708 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.2662 -DE/DX = 0.0 ! ! A28 A(5,6,7) 111.5701 -DE/DX = 0.0 ! ! A29 A(5,6,8) 108.7968 -DE/DX = 0.0 ! ! A30 A(7,6,8) 107.0187 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.7758 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 169.6407 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 112.749 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -62.8345 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -137.5079 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 46.9085 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 45.1762 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 168.5385 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -74.0994 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) -81.223 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) 42.1393 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) 159.5014 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 169.189 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) -67.4487 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) 49.9134 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.4835 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.2401 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 176.5404 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -0.1832 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -19.2695 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 102.3656 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -141.029 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 157.4189 -DE/DX = 0.0 ! ! D24 D(13,3,4,11) -80.946 -DE/DX = 0.0 ! ! D25 D(13,3,4,12) 35.6594 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 48.6732 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) -71.6257 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) 170.1141 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -75.6917 -DE/DX = 0.0 ! ! D30 D(11,4,5,9) 164.0094 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 45.7492 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 171.1596 -DE/DX = 0.0 ! ! D33 D(12,4,5,9) 50.8607 -DE/DX = 0.0 ! ! D34 D(12,4,5,10) -67.3995 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -62.0087 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 175.3945 -DE/DX = 0.0 ! ! D37 D(4,5,6,8) 57.554 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 58.3581 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) -64.2388 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) 177.9207 -DE/DX = 0.0 ! ! D41 D(10,5,6,1) 175.6213 -DE/DX = 0.0 ! ! D42 D(10,5,6,7) 53.0244 -DE/DX = 0.0 ! ! D43 D(10,5,6,8) -64.8161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.329077D+01 0.836430D+01 0.279003D+02 x 0.260347D+01 0.661736D+01 0.220731D+02 y -0.142169D+00 -0.361359D+00 -0.120536D+01 z -0.200771D+01 -0.510309D+01 -0.170221D+02 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 0.103560D+03 0.153461D+02 0.170748D+02 aniso 0.601277D+02 0.891000D+01 0.991371D+01 xx 0.131166D+03 0.194368D+02 0.216264D+02 yx -0.858116D+01 -0.127160D+01 -0.141484D+01 yy 0.759127D+02 0.112491D+02 0.125163D+02 zx 0.168539D+02 0.249749D+01 0.277884D+01 zy -0.917494D+01 -0.135959D+01 -0.151274D+01 zz 0.103602D+03 0.153522D+02 0.170816D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06432045 -0.04162851 -0.03695222 6 2.27204308 0.16634491 -1.93491558 6 4.66953185 0.13549489 -0.89925681 6 5.32819789 -0.13847846 1.86451381 6 3.07322481 0.50023537 3.57088227 6 0.72000448 -0.90477219 2.63312414 1 -0.89572778 -0.61434455 3.89903589 1 1.11961881 -2.94084978 2.61593190 1 2.72331575 2.54767131 3.53087703 1 3.45467500 -0.01446971 5.54544458 1 5.97827041 -2.07056452 2.35326441 1 6.93155124 1.09553544 2.35695999 1 6.22898603 0.43666328 -2.21719091 8 1.68846121 0.51225355 -4.25583620 1 -0.98249255 1.74151980 -0.01854046 17 -2.42764808 -2.27443311 -1.30433598 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.329077D+01 0.836430D+01 0.279003D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.329077D+01 0.836430D+01 0.279003D+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 0.103560D+03 0.153461D+02 0.170748D+02 aniso 0.601277D+02 0.891000D+01 0.991371D+01 xx 0.129659D+03 0.192134D+02 0.213778D+02 yx 0.128765D+02 0.190809D+01 0.212304D+01 yy 0.763863D+02 0.113193D+02 0.125944D+02 zx 0.181340D+02 0.268718D+01 0.298989D+01 zy 0.335681D+00 0.497428D-01 0.553463D-01 zz 0.104636D+03 0.155054D+02 0.172521D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C6H8Cl1O1(1-)\BESSELMAN\19-J an-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H8OCl(-1) 2-chlorocyclohexanone enolate 2\\-1,1\C,0.00580 29137,0.0235706548,0.0379064944\C,-0.0770005569,-0.0181655191,1.579697 8661\C,1.1324365895,0.0013956228,2.2483471042\C,2.5056362953,0.0904223 54,1.6255456214\C,2.4834325396,-0.3115202748,0.1451863919\C,1.34543087 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The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 17 minutes 26.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.1 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 06:04:05 2021.