Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/kathy/72577/Gau-19063.inp" -scrdir="/scr/kathy/72577/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 19064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 27-Aug-2020 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=7GB %chk=gprod.chk ------------------------------------------ # opt freq b3lyp/lanl2dz 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=6,6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H 0.88705 0.47529 0.50277 H -1.18497 1.67157 0.50277 H -1.18497 -0.721 0.50277 C -0.4943 0.47529 0. Cl -0.4943 0.47529 2.4 Br -0.4943 0.47529 -1.9 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.47 estimate D2E/DX2 ! ! R2 R(2,4) 1.47 estimate D2E/DX2 ! ! R3 R(3,4) 1.47 estimate D2E/DX2 ! ! R4 R(4,5) 2.4 estimate D2E/DX2 ! ! R5 R(4,6) 1.9 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.9373 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.9373 estimate D2E/DX2 ! ! A3 A(1,4,5) 70.0 estimate D2E/DX2 ! ! A4 A(1,4,6) 110.0 estimate D2E/DX2 ! ! A5 A(2,4,3) 108.9373 estimate D2E/DX2 ! ! A6 A(2,4,5) 70.0 estimate D2E/DX2 ! ! A7 A(2,4,6) 110.0 estimate D2E/DX2 ! ! A8 A(3,4,5) 70.0 estimate D2E/DX2 ! ! A9 A(3,4,6) 110.0 estimate D2E/DX2 ! ! A10 L(5,4,6,1,-1) 180.0 estimate D2E/DX2 ! ! A11 L(5,4,6,1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,4,3,2) 118.7153 estimate D2E/DX2 ! ! D2 D(1,4,5,2) 120.0 estimate D2E/DX2 ! ! D3 D(1,4,6,2) -120.0 estimate D2E/DX2 ! ! D4 D(1,4,5,3) -120.0 estimate D2E/DX2 ! ! D5 D(1,4,6,3) 120.0 estimate D2E/DX2 ! ! D6 D(2,4,5,3) 120.0 estimate D2E/DX2 ! ! D7 D(2,4,6,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.887052 0.475285 0.502770 2 1 0 -1.184971 1.671568 0.502770 3 1 0 -1.184971 -0.720997 0.502770 4 6 0 -0.494297 0.475285 0.000000 5 17 0 -0.494297 0.475285 2.400000 6 35 0 -0.494297 0.475285 -1.900000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.392565 0.000000 3 H 2.392565 2.392565 0.000000 4 C 1.470000 1.470000 1.470000 0.000000 5 Cl 2.346829 2.346829 2.346829 2.400000 0.000000 6 Br 2.771538 2.771538 2.771538 1.900000 4.300000 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.381348 -0.899355 2 1 0 1.196283 -0.690674 -0.899355 3 1 0 -1.196283 -0.690674 -0.899355 4 6 0 0.000000 0.000000 -0.396585 5 17 0 0.000000 0.000000 -2.796585 6 35 0 0.000000 0.000000 1.503415 --------------------------------------------------------------------- Rotational constants (GHZ): 87.6000796 1.1041882 1.1041882 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 42.8764030396 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 3.71D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -67.8990693501 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.3775 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.10971 -0.62610 -0.48449 -0.40232 -0.20674 Alpha occ. eigenvalues -- -0.20670 -0.20670 -0.10697 -0.10697 -0.01362 Alpha occ. eigenvalues -- -0.01362 -0.00024 Alpha virt. eigenvalues -- 0.15517 0.22754 0.22754 0.24121 0.49886 Alpha virt. eigenvalues -- 0.49886 0.52702 0.66493 0.68620 0.68620 Alpha virt. eigenvalues -- 0.97216 0.97216 0.98337 1.03735 1.15824 Alpha virt. eigenvalues -- 1.15824 1.16882 6.48562 19.70295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.586491 -0.009258 -0.009258 0.337079 -0.023267 -0.063050 2 H -0.009258 0.586491 -0.009258 0.337079 -0.023267 -0.063050 3 H -0.009258 -0.009258 0.586491 0.337079 -0.023267 -0.063050 4 C 0.337079 0.337079 0.337079 5.734134 -0.070471 -0.126225 5 Cl -0.023267 -0.023267 -0.023267 -0.070471 7.880131 0.018610 6 Br -0.063050 -0.063050 -0.063050 -0.126225 0.018610 7.533412 Mulliken charges: 1 1 H 0.181264 2 H 0.181264 3 H 0.181264 4 C -0.548674 5 Cl -0.758470 6 Br -0.236647 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C -0.004883 5 Cl -0.758470 6 Br -0.236647 Electronic spatial extent (au): = 395.8921 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 7.2552 Tot= 7.2552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4480 YY= -37.4480 ZZ= -74.9567 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.5029 YY= 12.5029 ZZ= -25.0058 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.8737 ZZZ= 143.8859 XYY= 0.0000 XXY= -1.8737 XXZ= 16.6924 XZZ= 0.0000 YZZ= -0.0000 YYZ= 16.6924 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.1638 YYYY= -61.1638 ZZZZ= -1201.9760 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -1.7913 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -20.3879 XXZZ= -166.5198 YYZZ= -166.5198 XXYZ= 1.7913 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 4.287640303964D+01 E-N=-2.388599210931D+02 KE= 4.929163620685D+01 Symmetry A' KE= 4.472302994031D+01 Symmetry A" KE= 4.568606266544D+00 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.092938763 -0.000000000 -0.034369997 2 1 0.046469382 -0.080487330 -0.034369997 3 1 0.046469381 0.080487330 -0.034369997 4 6 -0.000000000 -0.000000000 0.115265140 5 17 -0.000000000 0.000000000 0.073290673 6 35 0.000000000 0.000000000 -0.085445822 ------------------------------------------------------------------- Cartesian Forces: Max 0.115265140 RMS 0.055485381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099089101 RMS 0.042798674 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.03558 0.03768 0.05654 0.06005 0.06337 Eigenvalues --- 0.09985 0.12146 0.12146 0.12146 0.16000 Eigenvalues --- 0.16000 0.18251 RFO step: Lambda=-1.53582764D-01 EMin= 3.55777952D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.06175146 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.24D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 -0.09909 0.00000 -0.14339 -0.14340 2.63449 R2 2.77790 -0.09909 0.00000 -0.14339 -0.14340 2.63449 R3 2.77790 -0.09909 0.00000 -0.14339 -0.14340 2.63449 R4 4.53534 0.07329 0.00000 0.13445 0.13445 4.66980 R5 3.59048 0.08545 0.00000 0.10119 0.10119 3.69167 A1 1.90131 0.00021 0.00000 0.00037 0.00045 1.90176 A2 1.90131 0.00034 0.00000 0.00051 0.00045 1.90176 A3 1.22173 0.00027 0.00000 0.00044 0.00044 1.22217 A4 1.91986 -0.00027 0.00000 -0.00044 -0.00044 1.91942 A5 1.90131 0.00034 0.00000 0.00051 0.00045 1.90176 A6 1.22173 0.00027 0.00000 0.00044 0.00044 1.22217 A7 1.91986 -0.00027 0.00000 -0.00044 -0.00044 1.91942 A8 1.22173 0.00034 0.00000 0.00049 0.00044 1.22217 A9 1.91986 -0.00034 0.00000 -0.00049 -0.00044 1.91942 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.07197 0.00065 0.00000 0.00104 0.00106 2.07304 D2 2.09440 -0.00008 0.00000 -0.00010 0.00000 2.09440 D3 -2.09440 0.00008 0.00000 0.00010 0.00000 -2.09440 D4 -2.09440 -0.00004 0.00000 -0.00005 0.00000 -2.09440 D5 2.09440 0.00004 0.00000 0.00005 0.00000 2.09440 D6 2.09440 0.00004 0.00000 0.00005 0.00000 2.09440 D7 -2.09440 -0.00004 0.00000 -0.00005 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.099089 0.000450 NO RMS Force 0.042799 0.000300 NO Maximum Displacement 0.153993 0.001800 NO RMS Displacement 0.061760 0.001200 NO Predicted change in Energy=-5.587747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.815952 0.475285 0.486578 2 1 0 -1.149421 1.609994 0.486578 3 1 0 -1.149421 -0.659423 0.486578 4 6 0 -0.494297 0.475285 0.010341 5 17 0 -0.494297 0.475285 2.481490 6 35 0 -0.494297 0.475285 -1.943205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.269417 0.000000 3 H 2.269417 2.269417 0.000000 4 C 1.394114 1.394114 1.394114 0.000000 5 Cl 2.386718 2.386718 2.386718 2.471149 0.000000 6 Br 2.760543 2.760543 2.760543 1.953546 4.424695 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.310248 -0.885022 2 1 0 1.134708 -0.655124 -0.885022 3 1 0 -1.134708 -0.655124 -0.885022 4 6 0 0.000000 0.000000 -0.408785 5 17 0 0.000000 0.000000 -2.879934 6 35 0 0.000000 0.000000 1.544761 --------------------------------------------------------------------- Rotational constants (GHZ): 97.3651482 1.0444225 1.0444225 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 42.4447557896 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 3.53D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -67.9572957552 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.3783 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.090232269 -0.000000000 -0.032951580 2 1 0.045116135 -0.078143437 -0.032951580 3 1 0.045116134 0.078143437 -0.032951580 4 6 -0.000000000 -0.000000000 0.105083652 5 17 -0.000000000 0.000000000 0.055657520 6 35 -0.000000000 -0.000000000 -0.061886431 ------------------------------------------------------------------- Cartesian Forces: Max 0.105083652 RMS 0.050361620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096060647 RMS 0.038791934 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.82D-02 DEPred=-5.59D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0007D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09149938 RMS(Int)= 0.03449123 Iteration 2 RMS(Cart)= 0.03444172 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 4.71D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 -0.09606 -0.28681 0.00000 -0.28681 2.34768 R2 2.63449 -0.09606 -0.28681 0.00000 -0.28681 2.34768 R3 2.63449 -0.09606 -0.28681 0.00000 -0.28681 2.34768 R4 4.66980 0.05566 0.26891 0.00000 0.26891 4.93870 R5 3.69167 0.06189 0.20237 0.00000 0.20237 3.89404 A1 1.90176 0.00006 0.00090 0.00000 0.00090 1.90266 A2 1.90176 0.00009 0.00090 0.00000 0.00090 1.90266 A3 1.22217 0.00007 0.00088 0.00000 0.00088 1.22305 A4 1.91942 -0.00007 -0.00088 0.00000 -0.00088 1.91854 A5 1.90176 0.00009 0.00090 0.00000 0.00090 1.90266 A6 1.22217 0.00007 0.00088 0.00000 0.00088 1.22305 A7 1.91942 -0.00007 -0.00088 0.00000 -0.00088 1.91854 A8 1.22217 0.00009 0.00088 0.00000 0.00088 1.22305 A9 1.91942 -0.00009 -0.00088 0.00000 -0.00088 1.91854 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.07304 0.00018 0.00213 0.00000 0.00213 2.07516 D2 2.09440 -0.00002 -0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00002 0.00000 0.00000 0.00000 -2.09440 D4 -2.09440 -0.00001 0.00000 0.00000 0.00000 -2.09440 D5 2.09440 0.00001 0.00000 0.00000 0.00000 2.09440 D6 2.09440 0.00001 0.00000 0.00000 0.00000 2.09440 D7 -2.09440 -0.00001 -0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.096061 0.000450 NO RMS Force 0.038792 0.000300 NO Maximum Displacement 0.307777 0.001800 NO RMS Displacement 0.123533 0.001200 NO Predicted change in Energy=-9.802702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.673683 0.475285 0.454272 2 1 0 -1.078286 1.486785 0.454272 3 1 0 -1.078286 -0.536215 0.454272 4 6 0 -0.494297 0.475285 0.030911 5 17 0 -0.494297 0.475285 2.644359 6 35 0 -0.494297 0.475285 -2.029727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023000 0.000000 3 H 2.023000 2.023000 0.000000 4 C 1.242341 1.242341 1.242341 0.000000 5 Cl 2.482067 2.482067 2.482067 2.613448 0.000000 6 Br 2.744891 2.744891 2.744891 2.060638 4.674085 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.167979 -0.856535 2 1 0 1.011500 -0.583990 -0.856535 3 1 0 -1.011500 -0.583990 -0.856535 4 6 0 0.000000 0.000000 -0.433174 5 17 0 0.000000 0.000000 -3.046622 6 35 0 0.000000 0.000000 1.627463 --------------------------------------------------------------------- Rotational constants (GHZ): 122.5294190 0.9383356 0.9383356 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.8151031246 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.63D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0509893472 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.3763 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.066171116 -0.000000000 -0.027673505 2 1 0.033085558 -0.057305867 -0.027673505 3 1 0.033085558 0.057305867 -0.027673505 4 6 0.000000000 -0.000000000 0.079461538 5 17 -0.000000000 -0.000000000 0.027161879 6 35 -0.000000000 -0.000000000 -0.023602901 ------------------------------------------------------------------- Cartesian Forces: Max 0.079461538 RMS 0.035778888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071640882 RMS 0.026972821 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.704 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.17253. Iteration 1 RMS(Cart)= 0.09150293 RMS(Int)= 0.05533065 Iteration 2 RMS(Cart)= 0.05509195 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 7.13D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34768 -0.07164 -0.33629 0.00000 -0.33629 2.01139 R2 2.34768 -0.07164 -0.33629 0.00000 -0.33629 2.01139 R3 2.34768 -0.07164 -0.33629 0.00000 -0.33629 2.01139 R4 4.93870 0.02716 0.31530 0.00000 0.31530 5.25400 R5 3.89404 0.02360 0.23729 0.00000 0.23729 4.13133 A1 1.90266 0.00122 0.00105 0.00000 0.00105 1.90371 A2 1.90266 0.00196 0.00105 0.00000 0.00105 1.90371 A3 1.22305 0.00155 0.00103 0.00000 0.00103 1.22409 A4 1.91854 -0.00155 -0.00103 0.00000 -0.00103 1.91751 A5 1.90266 0.00196 0.00105 0.00000 0.00105 1.90371 A6 1.22305 0.00155 0.00103 0.00000 0.00103 1.22409 A7 1.91854 -0.00155 -0.00103 0.00000 -0.00103 1.91751 A8 1.22305 0.00196 0.00103 0.00000 0.00103 1.22409 A9 1.91854 -0.00196 -0.00103 0.00000 -0.00103 1.91751 A10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.07516 0.00376 0.00249 0.00000 0.00250 2.07766 D2 2.09440 -0.00044 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00044 0.00000 0.00000 0.00000 -2.09440 D4 -2.09440 -0.00022 0.00000 0.00000 -0.00000 -2.09440 D5 2.09440 0.00022 0.00000 0.00000 0.00000 2.09440 D6 2.09440 0.00022 0.00000 0.00000 0.00000 2.09440 D7 -2.09440 -0.00022 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.071641 0.000450 NO RMS Force 0.026973 0.000300 NO Maximum Displacement 0.360576 0.001800 NO RMS Displacement 0.144871 0.001200 NO Predicted change in Energy=-6.144434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506751 0.475285 0.416553 2 1 0 -0.994820 1.342217 0.416553 3 1 0 -0.994820 -0.391647 0.416553 4 6 0 -0.494297 0.475285 0.054870 5 17 0 -0.494297 0.475285 2.835167 6 35 0 -0.494297 0.475285 -2.131336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.733864 0.000000 3 H 1.733864 1.733864 0.000000 4 C 1.064382 1.064382 1.064382 0.000000 5 Cl 2.617593 2.617593 2.617593 2.780297 0.000000 6 Br 2.737487 2.737487 2.737487 2.186206 4.966503 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.001047 -0.823439 2 1 0 0.866932 -0.500524 -0.823439 3 1 0 -0.866932 -0.500524 -0.823439 4 6 0 0.000000 0.000000 -0.461756 5 17 0 0.000000 0.000000 -3.242053 6 35 0 0.000000 0.000000 1.724450 --------------------------------------------------------------------- Rotational constants (GHZ): 166.8021979 0.8330158 0.8330158 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.5505295868 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 786. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.55D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0927507003 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.3653 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 786. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020531231 0.000000000 -0.005920257 2 1 -0.010265615 0.017780567 -0.005920257 3 1 -0.010265615 -0.017780567 -0.005920257 4 6 -0.000000000 0.000000000 0.003673453 5 17 -0.000000000 0.000000000 0.005981136 6 35 -0.000000000 0.000000000 0.008106182 ------------------------------------------------------------------- Cartesian Forces: Max 0.020531231 RMS 0.009082098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017297801 RMS 0.007785725 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03574 0.03785 0.05670 0.05969 0.06017 Eigenvalues --- 0.09850 0.12146 0.12146 0.15875 0.16000 Eigenvalues --- 0.16159 0.26649 RFO step: Lambda=-5.35293597D-03 EMin= 3.57378913D-02 Quartic linear search produced a step of -0.12084. Iteration 1 RMS(Cart)= 0.04820387 RMS(Int)= 0.00149525 Iteration 2 RMS(Cart)= 0.00074965 RMS(Int)= 0.00116498 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00116498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116498 ClnCor: largest displacement from symmetrization is 1.86D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01139 0.01730 0.04064 0.00730 0.04762 2.05901 R2 2.01139 0.01730 0.04064 0.00730 0.04762 2.05901 R3 2.01139 0.01730 0.04064 0.00730 0.04762 2.05901 R4 5.25400 0.00598 -0.03810 0.18496 0.14686 5.40086 R5 4.13133 -0.00811 -0.02867 0.00186 -0.02681 4.10452 A1 1.90371 0.00377 -0.00013 0.04387 0.04288 1.94659 A2 1.90371 0.00606 -0.00013 0.04652 0.04288 1.94659 A3 1.22409 0.00480 -0.00012 0.04495 0.04437 1.26845 A4 1.91751 -0.00480 0.00012 -0.04495 -0.04437 1.87314 A5 1.90371 0.00606 -0.00013 0.04652 0.04288 1.94659 A6 1.22409 0.00480 -0.00012 0.04495 0.04437 1.26845 A7 1.91751 -0.00480 0.00012 -0.04495 -0.04437 1.87314 A8 1.22409 0.00606 -0.00012 0.04505 0.04437 1.26845 A9 1.91751 -0.00606 0.00012 -0.04505 -0.04437 1.87314 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 2.07766 0.01168 -0.00030 0.10775 0.11162 2.18928 D2 2.09440 -0.00135 -0.00000 -0.00214 -0.00000 2.09440 D3 -2.09440 0.00135 0.00000 0.00214 0.00000 -2.09440 D4 -2.09440 -0.00067 0.00000 -0.00107 0.00000 -2.09440 D5 2.09440 0.00067 0.00000 0.00107 0.00000 2.09440 D6 2.09440 0.00067 0.00000 0.00107 0.00000 2.09440 D7 -2.09440 -0.00067 -0.00000 -0.00107 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.017298 0.000450 NO RMS Force 0.007786 0.000300 NO Maximum Displacement 0.153223 0.001800 NO RMS Displacement 0.048142 0.001200 NO Predicted change in Energy=-3.736741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.545864 0.475285 0.382670 2 1 0 -1.014377 1.376090 0.382670 3 1 0 -1.014377 -0.425520 0.382670 4 6 0 -0.494297 0.475285 0.058237 5 17 0 -0.494297 0.475285 2.916249 6 35 0 -0.494297 0.475285 -2.113780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.801610 0.000000 3 H 1.801610 1.801610 0.000000 4 C 1.089582 1.089582 1.089582 0.000000 5 Cl 2.738788 2.738788 2.738788 2.858012 0.000000 6 Br 2.704477 2.704477 2.704477 2.172017 5.030029 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.040160 -0.758221 2 1 0 0.900805 -0.520080 -0.758221 3 1 0 -0.900805 -0.520080 -0.758221 4 6 0 0.000000 0.000000 -0.433789 5 17 0 0.000000 0.000000 -3.291801 6 35 0 0.000000 0.000000 1.738229 --------------------------------------------------------------------- Rotational constants (GHZ): 154.4935784 0.8133527 0.8133527 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9539174886 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.84D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0968169219 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.3683 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001168094 -0.000000000 -0.005954214 2 1 0.000584047 -0.001011599 -0.005954214 3 1 0.000584047 0.001011599 -0.005954214 4 6 0.000000000 -0.000000000 0.013754799 5 17 -0.000000000 -0.000000000 0.001525171 6 35 -0.000000000 0.000000000 0.002582673 ------------------------------------------------------------------- Cartesian Forces: Max 0.013754799 RMS 0.004140868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005415754 RMS 0.002154912 Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.07D-03 DEPred=-3.74D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 8.4853D-01 7.2793D-01 Trust test= 1.09D+00 RLast= 2.43D-01 DXMaxT set to 7.28D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03699 0.04105 0.04482 0.05954 0.06237 Eigenvalues --- 0.07652 0.12146 0.12146 0.15935 0.16000 Eigenvalues --- 0.16012 0.39376 RFO step: Lambda=-1.28006033D-03 EMin= 3.69919752D-02 Quartic linear search produced a step of 0.26248. Iteration 1 RMS(Cart)= 0.03127031 RMS(Int)= 0.00143037 Iteration 2 RMS(Cart)= 0.00065821 RMS(Int)= 0.00126266 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00126266 ClnCor: largest displacement from symmetrization is 1.97D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 -0.00289 0.01250 -0.02401 -0.01147 2.04754 R2 2.05901 -0.00289 0.01250 -0.02401 -0.01147 2.04754 R3 2.05901 -0.00289 0.01250 -0.02401 -0.01147 2.04754 R4 5.40086 0.00153 0.03855 0.03732 0.07587 5.47673 R5 4.10452 -0.00258 -0.00704 -0.00827 -0.01531 4.08921 A1 1.94659 0.00139 0.01125 0.02680 0.03464 1.98123 A2 1.94659 0.00234 0.01125 0.02593 0.03464 1.98123 A3 1.26845 0.00205 0.01165 0.02868 0.03987 1.30832 A4 1.87314 -0.00205 -0.01165 -0.02868 -0.03987 1.83327 A5 1.94659 0.00234 0.01125 0.02593 0.03464 1.98123 A6 1.26845 0.00205 0.01165 0.02868 0.03987 1.30832 A7 1.87314 -0.00205 -0.01165 -0.02868 -0.03987 1.83327 A8 1.26845 0.00252 0.01165 0.02844 0.03987 1.30832 A9 1.87314 -0.00252 -0.01165 -0.02844 -0.03987 1.83327 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 2.18928 0.00542 0.02930 0.07503 0.10756 2.29685 D2 2.09440 -0.00058 -0.00000 0.00060 0.00000 2.09440 D3 -2.09440 0.00058 0.00000 -0.00060 0.00000 -2.09440 D4 -2.09440 -0.00029 0.00000 0.00030 0.00000 -2.09440 D5 2.09440 0.00029 0.00000 -0.00030 0.00000 2.09440 D6 2.09440 0.00029 0.00000 -0.00030 0.00000 2.09440 D7 -2.09440 -0.00029 0.00000 0.00030 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.005416 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.101574 0.001800 NO RMS Displacement 0.031291 0.001200 NO Predicted change in Energy=-7.840927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.552104 0.475285 0.352982 2 1 0 -1.017497 1.381494 0.352982 3 1 0 -1.017497 -0.430924 0.352982 4 6 0 -0.494297 0.475285 0.071840 5 17 0 -0.494297 0.475285 2.970000 6 35 0 -0.494297 0.475285 -2.092078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.812418 0.000000 3 H 1.812418 1.812418 0.000000 4 C 1.083510 1.083510 1.083510 0.000000 5 Cl 2.818463 2.818463 2.818463 2.898159 0.000000 6 Br 2.659562 2.659562 2.659562 2.163918 5.062077 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.046400 -0.701224 2 1 0 0.906209 -0.523200 -0.701224 3 1 0 -0.906209 -0.523200 -0.701224 4 6 0 0.000000 0.000000 -0.420082 5 17 0 0.000000 0.000000 -3.318241 6 35 0 0.000000 0.000000 1.743836 --------------------------------------------------------------------- Rotational constants (GHZ): 152.6564289 0.8038913 0.8038913 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.8502795905 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.90D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0976508278 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.3676 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000248714 0.000000000 -0.000775012 2 1 -0.000124357 0.000215393 -0.000775012 3 1 -0.000124357 -0.000215393 -0.000775012 4 6 0.000000000 -0.000000000 0.005539089 5 17 -0.000000000 0.000000000 -0.000731582 6 35 -0.000000000 0.000000000 -0.002482471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539089 RMS 0.001478868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002482471 RMS 0.000601575 Search for a local minimum. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -8.34D-04 DEPred=-7.84D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.2242D+00 5.2899D-01 Trust test= 1.06D+00 RLast= 1.76D-01 DXMaxT set to 7.28D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03558 0.04387 0.04528 0.06190 0.06415 Eigenvalues --- 0.06870 0.12146 0.12146 0.15940 0.16000 Eigenvalues --- 0.17654 0.39580 RFO step: Lambda=-6.69708446D-05 EMin= 3.55835314D-02 Quartic linear search produced a step of 0.07155. Iteration 1 RMS(Cart)= 0.00320255 RMS(Int)= 0.00009789 Iteration 2 RMS(Cart)= 0.00001710 RMS(Int)= 0.00009630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009630 ClnCor: largest displacement from symmetrization is 1.16D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04754 0.00004 -0.00082 0.00018 -0.00064 2.04690 R2 2.04754 0.00004 -0.00082 0.00018 -0.00064 2.04690 R3 2.04754 0.00004 -0.00082 0.00018 -0.00064 2.04690 R4 5.47673 -0.00073 0.00543 -0.00869 -0.00326 5.47346 R5 4.08921 0.00248 -0.00110 0.01672 0.01562 4.10484 A1 1.98123 0.00018 0.00248 0.00319 0.00541 1.98664 A2 1.98123 0.00031 0.00248 0.00313 0.00541 1.98664 A3 1.30832 0.00031 0.00285 0.00385 0.00666 1.31498 A4 1.83327 -0.00031 -0.00285 -0.00385 -0.00666 1.82661 A5 1.98123 0.00031 0.00248 0.00313 0.00541 1.98664 A6 1.30832 0.00031 0.00285 0.00385 0.00666 1.31498 A7 1.83327 -0.00031 -0.00285 -0.00385 -0.00666 1.82661 A8 1.30832 0.00036 0.00285 0.00383 0.00666 1.31498 A9 1.83327 -0.00036 -0.00285 -0.00383 -0.00666 1.82661 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 2.29685 0.00086 0.00770 0.01070 0.01864 2.31549 D2 2.09440 -0.00008 0.00000 0.00004 0.00000 2.09440 D3 -2.09440 0.00008 -0.00000 -0.00004 0.00000 -2.09440 D4 -2.09440 -0.00004 0.00000 0.00002 0.00000 -2.09440 D5 2.09440 0.00004 0.00000 -0.00002 0.00000 2.09440 D6 2.09440 0.00004 -0.00000 -0.00002 0.00000 2.09440 D7 -2.09440 -0.00004 -0.00000 0.00002 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002482 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.009823 0.001800 NO RMS Displacement 0.003199 0.001200 NO Predicted change in Energy=-3.725711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.553627 0.475285 0.351114 2 1 0 -1.018259 1.382814 0.351114 3 1 0 -1.018259 -0.432244 0.351114 4 6 0 -0.494297 0.475285 0.077038 5 17 0 -0.494297 0.475285 2.973471 6 35 0 -0.494297 0.475285 -2.095147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.815058 0.000000 3 H 1.815058 1.815058 0.000000 4 C 1.083172 1.083172 1.083172 0.000000 5 Cl 2.823987 2.823987 2.823987 2.896433 0.000000 6 Br 2.661266 2.661266 2.661266 2.172185 5.068618 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.047924 -0.699730 2 1 0 0.907529 -0.523962 -0.699730 3 1 0 -0.907529 -0.523962 -0.699730 4 6 0 0.000000 0.000000 -0.425654 5 17 0 0.000000 0.000000 -3.322087 6 35 0 0.000000 0.000000 1.746531 --------------------------------------------------------------------- Rotational constants (GHZ): 152.2128030 0.8017401 0.8017401 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.8002314483 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.91D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -68.0977153721 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.3677 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000230806 0.000000000 -0.000439588 2 1 -0.000115403 0.000199884 -0.000439588 3 1 -0.000115403 -0.000199884 -0.000439588 4 6 -0.000000000 -0.000000000 0.004400087 5 17 0.000000000 -0.000000000 -0.001043003 6 35 -0.000000000 0.000000000 -0.002038319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004400087 RMS 0.001186566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038319 RMS 0.000504357 Search for a local minimum. Step number 7 out of a maximum of 33 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= -6.45D-05 DEPred=-3.73D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 1.2242D+00 9.2845D-02 Trust test= 1.73D+00 RLast= 3.09D-02 DXMaxT set to 7.28D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.01673 0.04295 0.04433 0.06152 0.06227 Eigenvalues --- 0.06442 0.12146 0.12146 0.12847 0.16000 Eigenvalues --- 0.16056 0.39503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.36395571D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.01019406 RMS(Int)= 0.00036712 Iteration 2 RMS(Cart)= 0.00016891 RMS(Int)= 0.00032341 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032341 ClnCor: largest displacement from symmetrization is 2.84D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04690 0.00011 -0.00128 -0.00038 -0.00170 2.04520 R2 2.04690 0.00011 -0.00128 -0.00038 -0.00170 2.04520 R3 2.04690 0.00011 -0.00128 -0.00038 -0.00170 2.04520 R4 5.47346 -0.00104 -0.00653 -0.04299 -0.04951 5.42395 R5 4.10484 0.00204 0.03125 0.03001 0.06125 4.16609 A1 1.98664 0.00010 0.01082 0.00582 0.01607 2.00271 A2 1.98664 0.00018 0.01082 0.00615 0.01607 2.00271 A3 1.31498 0.00018 0.01333 0.00749 0.02071 1.33570 A4 1.82661 -0.00018 -0.01333 -0.00749 -0.02071 1.80590 A5 1.98664 0.00018 0.01082 0.00615 0.01607 2.00271 A6 1.31498 0.00018 0.01333 0.00749 0.02071 1.33570 A7 1.82661 -0.00018 -0.01333 -0.00749 -0.02071 1.80590 A8 1.31498 0.00021 0.01333 0.00758 0.02071 1.33570 A9 1.82661 -0.00021 -0.01333 -0.00758 -0.02071 1.80590 A10 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.31549 0.00051 0.03729 0.02104 0.05912 2.37462 D2 2.09440 -0.00005 0.00000 -0.00023 0.00000 2.09440 D3 -2.09440 0.00005 0.00000 0.00023 0.00000 -2.09440 D4 -2.09440 -0.00002 -0.00000 -0.00011 0.00000 -2.09440 D5 2.09440 0.00002 0.00000 0.00011 0.00000 2.09440 D6 2.09440 0.00002 0.00000 0.00011 0.00000 2.09440 D7 -2.09440 -0.00002 0.00000 -0.00011 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002038 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.039259 0.001800 NO RMS Displacement 0.010151 0.001200 NO Predicted change in Energy=-1.202958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.558205 0.475285 0.349917 2 1 0 -1.020547 1.386778 0.349917 3 1 0 -1.020547 -0.436208 0.349917 4 6 0 -0.494297 0.475285 0.097813 5 17 0 -0.494297 0.475285 2.968044 6 35 0 -0.494297 0.475285 -2.106784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.822987 0.000000 3 H 1.822987 1.822987 0.000000 4 C 1.082274 1.082274 1.082274 0.000000 5 Cl 2.821763 2.821763 2.821763 2.870231 0.000000 6 Br 2.672666 2.672666 2.672666 2.204597 5.074828 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.052502 -0.704738 2 1 0 0.911493 -0.526251 -0.704738 3 1 0 -0.911493 -0.526251 -0.704738 4 6 0 0.000000 0.000000 -0.452634 5 17 0 0.000000 0.000000 -3.322865 6 35 0 0.000000 0.000000 1.751963 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8916197 0.7992212 0.7992212 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.7023791825 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.95D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0978756788 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.3681 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000201135 0.000000000 0.000128998 2 1 -0.000100568 0.000174188 0.000128998 3 1 -0.000100568 -0.000174188 0.000128998 4 6 -0.000000000 -0.000000000 0.001562837 5 17 0.000000000 -0.000000000 -0.001591820 6 35 -0.000000000 0.000000000 -0.000358011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591820 RMS 0.000541388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001591820 RMS 0.000350751 Search for a local minimum. Step number 8 out of a maximum of 33 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= -1.60D-04 DEPred=-1.20D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.2242D+00 3.4279D-01 Trust test= 1.33D+00 RLast= 1.14D-01 DXMaxT set to 7.28D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00935 0.04277 0.04573 0.05874 0.06338 Eigenvalues --- 0.06524 0.12146 0.12146 0.12900 0.16000 Eigenvalues --- 0.16028 0.41307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.32256484D-04. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.64212 0.00000 -0.64212 Iteration 1 RMS(Cart)= 0.01111140 RMS(Int)= 0.00040997 Iteration 2 RMS(Cart)= 0.00006971 RMS(Int)= 0.00040360 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040360 ClnCor: largest displacement from symmetrization is 3.48D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04520 0.00023 -0.00150 0.00005 -0.00150 2.04370 R2 2.04520 0.00023 -0.00150 0.00005 -0.00150 2.04370 R3 2.04520 0.00023 -0.00150 0.00005 -0.00150 2.04370 R4 5.42395 -0.00159 -0.03389 -0.03594 -0.06983 5.35412 R5 4.16609 0.00036 0.04936 -0.00257 0.04679 4.21287 A1 2.00271 -0.00001 0.01379 -0.00367 0.00941 2.01212 A2 2.00271 -0.00003 0.01379 -0.00325 0.00941 2.01212 A3 1.33570 -0.00003 0.01758 -0.00457 0.01287 1.34857 A4 1.80590 0.00003 -0.01758 0.00457 -0.01287 1.79302 A5 2.00271 -0.00003 0.01379 -0.00325 0.00941 2.01212 A6 1.33570 -0.00003 0.01758 -0.00457 0.01287 1.34857 A7 1.80590 0.00003 -0.01758 0.00457 -0.01287 1.79302 A8 1.33570 -0.00003 0.01758 -0.00446 0.01287 1.34857 A9 1.80590 0.00003 -0.01758 0.00446 -0.01287 1.79302 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.37462 -0.00009 0.04994 -0.01325 0.03763 2.41225 D2 2.09440 0.00001 0.00000 -0.00028 0.00000 2.09440 D3 -2.09440 -0.00001 0.00000 0.00028 0.00000 -2.09440 D4 -2.09440 0.00000 0.00000 -0.00014 0.00000 -2.09440 D5 2.09440 -0.00000 0.00000 0.00014 0.00000 2.09440 D6 2.09440 -0.00000 0.00000 0.00014 0.00000 2.09440 D7 -2.09440 0.00000 0.00000 -0.00014 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.037360 0.001800 NO RMS Displacement 0.011117 0.001200 NO Predicted change in Energy=-6.619618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.560589 0.475285 0.353355 2 1 0 -1.021740 1.388843 0.353355 3 1 0 -1.021740 -0.438273 0.353355 4 6 0 -0.494297 0.475285 0.114994 5 17 0 -0.494297 0.475285 2.948274 6 35 0 -0.494297 0.475285 -2.114362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.827116 0.000000 3 H 1.827116 1.827116 0.000000 4 C 1.081481 1.081481 1.081481 0.000000 5 Cl 2.801140 2.801140 2.801140 2.833279 0.000000 6 Br 2.683731 2.683731 2.683731 2.229356 5.062635 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.054886 -0.716174 2 1 0 0.913558 -0.527443 -0.716174 3 1 0 -0.913558 -0.527443 -0.716174 4 6 0 0.000000 0.000000 -0.477814 5 17 0 0.000000 0.000000 -3.311093 6 35 0 0.000000 0.000000 1.751542 --------------------------------------------------------------------- Rotational constants (GHZ): 150.2103259 0.8024175 0.8024175 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.7200516366 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 775. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.97D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0979692142 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.3683 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 775. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000420249 0.000000000 0.000116664 2 1 -0.000210125 0.000363946 0.000116664 3 1 -0.000210125 -0.000363946 0.000116664 4 6 0.000000000 -0.000000000 0.000487937 5 17 -0.000000000 -0.000000000 -0.001435952 6 35 -0.000000000 0.000000000 0.000598025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435952 RMS 0.000423500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001435952 RMS 0.000360553 Search for a local minimum. Step number 9 out of a maximum of 33 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= -9.35D-05 DEPred=-6.62D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 1.2242D+00 2.9619D-01 Trust test= 1.41D+00 RLast= 9.87D-02 DXMaxT set to 7.28D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00483 0.03989 0.04658 0.05138 0.06403 Eigenvalues --- 0.06572 0.12146 0.12146 0.15359 0.16000 Eigenvalues --- 0.16158 0.44024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.28458622D-04. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.61694 -2.00000 0.38306 0.00000 Iteration 1 RMS(Cart)= 0.02169795 RMS(Int)= 0.00025113 Iteration 2 RMS(Cart)= 0.00015976 RMS(Int)= 0.00019035 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019035 ClnCor: largest displacement from symmetrization is 9.16D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04370 0.00044 -0.00177 0.00032 -0.00144 2.04226 R2 2.04370 0.00044 -0.00177 0.00032 -0.00144 2.04226 R3 2.04370 0.00044 -0.00177 0.00032 -0.00144 2.04226 R4 5.35412 -0.00144 -0.09394 -0.04412 -0.13806 5.21607 R5 4.21287 -0.00060 0.05219 0.01324 0.06543 4.27830 A1 2.01212 -0.00000 0.00906 0.00522 0.01371 2.02583 A2 2.01212 -0.00001 0.00906 0.00506 0.01371 2.02583 A3 1.34857 -0.00001 0.01288 0.00719 0.02001 1.36858 A4 1.79302 0.00001 -0.01288 -0.00719 -0.02001 1.77301 A5 2.01212 -0.00001 0.00906 0.00506 0.01371 2.02583 A6 1.34857 -0.00001 0.01288 0.00719 0.02001 1.36858 A7 1.79302 0.00001 -0.01288 -0.00719 -0.02001 1.77301 A8 1.34857 -0.00001 0.01288 0.00712 0.02001 1.36858 A9 1.79302 0.00001 -0.01288 -0.00712 -0.02001 1.77301 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 2.41225 -0.00002 0.03820 0.02118 0.05980 2.47204 D2 2.09440 0.00000 0.00000 0.00010 0.00000 2.09440 D3 -2.09440 -0.00000 0.00000 -0.00010 -0.00000 -2.09440 D4 -2.09440 0.00000 -0.00000 0.00005 0.00000 -2.09440 D5 2.09440 -0.00000 0.00000 -0.00005 0.00000 2.09440 D6 2.09440 -0.00000 0.00000 -0.00005 -0.00000 2.09440 D7 -2.09440 0.00000 -0.00000 0.00005 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.084024 0.001800 NO RMS Displacement 0.021703 0.001200 NO Predicted change in Energy=-6.350284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.564400 0.475285 0.360641 2 1 0 -1.023645 1.392143 0.360641 3 1 0 -1.023645 -0.441573 0.360641 4 6 0 -0.494297 0.475285 0.143587 5 17 0 -0.494297 0.475285 2.903810 6 35 0 -0.494297 0.475285 -2.120391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.833716 0.000000 3 H 1.833716 1.833716 0.000000 4 C 1.080717 1.080717 1.080717 0.000000 5 Cl 2.754732 2.754732 2.754732 2.760223 0.000000 6 Br 2.697472 2.697472 2.697472 2.263978 5.024201 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.058696 -0.736140 2 1 0 0.916858 -0.529348 -0.736140 3 1 0 -0.916858 -0.529348 -0.736140 4 6 0 0.000000 0.000000 -0.519087 5 17 0 0.000000 0.000000 -3.279310 6 35 0 0.000000 0.000000 1.744892 --------------------------------------------------------------------- Rotational constants (GHZ): 149.1310268 0.8134909 0.8134909 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.8632267881 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 778. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.99D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0980616317 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.3684 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 778. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000396455 0.000000000 -0.000142038 2 1 -0.000198227 0.000343340 -0.000142038 3 1 -0.000198227 -0.000343340 -0.000142038 4 6 0.000000000 -0.000000000 0.000085309 5 17 -0.000000000 -0.000000000 -0.000409159 6 35 -0.000000000 0.000000000 0.000749966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749966 RMS 0.000265538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749966 RMS 0.000231200 Search for a local minimum. Step number 10 out of a maximum of 33 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 10 DE= -9.24D-05 DEPred=-6.35D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.2242D+00 5.1865D-01 Trust test= 1.46D+00 RLast= 1.73D-01 DXMaxT set to 7.28D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00339 0.03617 0.04785 0.04950 0.06499 Eigenvalues --- 0.06642 0.12146 0.12146 0.15755 0.16000 Eigenvalues --- 0.16646 0.43530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.45026746D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.49919 -2.00000 1.95551 -0.45470 0.00000 Iteration 1 RMS(Cart)= 0.00518599 RMS(Int)= 0.00003338 Iteration 2 RMS(Cart)= 0.00002020 RMS(Int)= 0.00002630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002630 ClnCor: largest displacement from symmetrization is 9.94D-05 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04226 0.00036 0.00076 -0.00051 0.00026 2.04252 R2 2.04226 0.00036 0.00076 -0.00051 0.00026 2.04252 R3 2.04226 0.00036 0.00076 -0.00051 0.00026 2.04252 R4 5.21607 -0.00041 0.01337 -0.04711 -0.03374 5.18232 R5 4.27830 -0.00075 -0.00971 0.02139 0.01168 4.28998 A1 2.02583 0.00003 0.00003 0.00488 0.00473 2.03056 A2 2.02583 0.00006 0.00003 0.00468 0.00473 2.03056 A3 1.36858 0.00008 0.00009 0.00724 0.00732 1.37590 A4 1.77301 -0.00008 -0.00009 -0.00724 -0.00732 1.76570 A5 2.02583 0.00006 0.00003 0.00468 0.00473 2.03056 A6 1.36858 0.00008 0.00009 0.00724 0.00732 1.37590 A7 1.77301 -0.00008 -0.00009 -0.00724 -0.00732 1.76570 A8 1.36858 0.00009 0.00009 0.00720 0.00732 1.37590 A9 1.77301 -0.00009 -0.00009 -0.00720 -0.00732 1.76570 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.47204 0.00024 0.00026 0.02194 0.02225 2.49430 D2 2.09440 -0.00002 0.00000 0.00013 -0.00000 2.09440 D3 -2.09440 0.00002 -0.00000 -0.00013 0.00000 -2.09440 D4 -2.09440 -0.00001 -0.00000 0.00007 0.00000 -2.09440 D5 2.09440 0.00001 0.00000 -0.00007 0.00000 2.09440 D6 2.09440 0.00001 0.00000 -0.00007 0.00000 2.09440 D7 -2.09440 -0.00001 0.00000 0.00007 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.018883 0.001800 NO RMS Displacement 0.005185 0.001200 NO Predicted change in Energy=-6.555873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.566095 0.475285 0.360778 2 1 0 -1.024493 1.393612 0.360778 3 1 0 -1.024493 -0.443041 0.360778 4 6 0 -0.494297 0.475285 0.151450 5 17 0 -0.494297 0.475285 2.893818 6 35 0 -0.494297 0.475285 -2.118710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.836653 0.000000 3 H 1.836653 1.836653 0.000000 4 C 1.080856 1.080856 1.080856 0.000000 5 Cl 2.746038 2.746038 2.746038 2.742367 0.000000 6 Br 2.696718 2.696718 2.696718 2.270160 5.012527 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.060392 -0.737317 2 1 0 0.918326 -0.530196 -0.737317 3 1 0 -0.918326 -0.530196 -0.737317 4 6 0 0.000000 0.000000 -0.527990 5 17 0 0.000000 0.000000 -3.270357 6 35 0 0.000000 0.000000 1.742170 --------------------------------------------------------------------- Rotational constants (GHZ): 148.6544568 0.8170076 0.8170076 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9123534894 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 778. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.99D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -68.0980707990 A.U. after 9 cycles NFock= 9 Conv=0.77D-09 -V/T= 2.3684 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 778. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033696 0.000000000 0.000000880 2 1 -0.000016848 0.000029182 0.000000880 3 1 -0.000016848 -0.000029182 0.000000880 4 6 0.000000000 -0.000000000 -0.000014503 5 17 -0.000000000 -0.000000000 -0.000143651 6 35 -0.000000000 0.000000000 0.000155515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155515 RMS 0.000051876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155515 RMS 0.000045782 Search for a local minimum. Step number 11 out of a maximum of 33 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 5 6 7 8 9 10 11 DE= -9.17D-06 DEPred=-6.56D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 1.2242D+00 1.3939D-01 Trust test= 1.40D+00 RLast= 4.65D-02 DXMaxT set to 7.28D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00336 0.03292 0.04829 0.04897 0.06532 Eigenvalues --- 0.06666 0.12146 0.12146 0.12158 0.16000 Eigenvalues --- 0.16008 0.39886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.26917731D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.13836 -0.02076 -0.21079 0.09320 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00223972 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 ClnCor: largest displacement from symmetrization is 4.04D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04252 0.00003 0.00001 -0.00010 -0.00010 2.04243 R2 2.04252 0.00003 0.00001 -0.00010 -0.00010 2.04243 R3 2.04252 0.00003 0.00001 -0.00010 -0.00010 2.04243 R4 5.18232 -0.00014 -0.01440 -0.00001 -0.01440 5.16792 R5 4.28998 -0.00016 0.00495 -0.00003 0.00492 4.29490 A1 2.03056 0.00000 0.00139 -0.00000 0.00137 2.03193 A2 2.03056 0.00000 0.00139 0.00000 0.00137 2.03193 A3 1.37590 0.00000 0.00217 0.00000 0.00217 1.37806 A4 1.76570 -0.00000 -0.00217 -0.00000 -0.00217 1.76353 A5 2.03056 0.00000 0.00139 0.00000 0.00137 2.03193 A6 1.37590 0.00000 0.00217 0.00000 0.00217 1.37806 A7 1.76570 -0.00000 -0.00217 -0.00000 -0.00217 1.76353 A8 1.37590 0.00000 0.00217 0.00000 0.00217 1.37806 A9 1.76570 -0.00000 -0.00217 -0.00000 -0.00217 1.76353 A10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 2.49430 0.00001 0.00660 0.00001 0.00662 2.50092 D2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D5 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 D6 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 D7 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009001 0.001800 NO RMS Displacement 0.002240 0.001200 NO Predicted change in Energy=-6.118014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.566496 0.475285 0.361329 2 1 0 -1.024693 1.393959 0.361329 3 1 0 -1.024693 -0.443388 0.361329 4 6 0 -0.494297 0.475285 0.154308 5 17 0 -0.494297 0.475285 2.889054 6 35 0 -0.494297 0.475285 -2.118455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.837347 0.000000 3 H 1.837347 1.837347 0.000000 4 C 1.080805 1.080805 1.080805 0.000000 5 Cl 2.741291 2.741291 2.741291 2.734747 0.000000 6 Br 2.697149 2.697149 2.697149 2.272763 5.007510 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.060793 -0.738742 2 1 0 0.918673 -0.530396 -0.738742 3 1 0 -0.918673 -0.530396 -0.738742 4 6 0 0.000000 0.000000 -0.531721 5 17 0 0.000000 0.000000 -3.266467 6 35 0 0.000000 0.000000 1.741043 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5421483 0.8185209 0.8185209 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9353459224 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.99D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -68.0980714126 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.3684 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000372 0.000000000 -0.000007787 2 1 -0.000000186 0.000000322 -0.000007787 3 1 -0.000000186 -0.000000322 -0.000007787 4 6 -0.000000000 -0.000000000 0.000000755 5 17 -0.000000000 -0.000000000 0.000014263 6 35 -0.000000000 0.000000000 0.000008343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014263 RMS 0.000005033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014263 RMS 0.000004242 Search for a local minimum. Step number 12 out of a maximum of 33 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 5 6 7 8 9 10 11 12 DE= -6.14D-07 DEPred=-6.12D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.76D-02 DXMaxT set to 7.28D-01 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00272 0.03646 0.04843 0.04970 0.06542 Eigenvalues --- 0.06673 0.11199 0.12146 0.12146 0.16000 Eigenvalues --- 0.16016 0.38942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.01570581D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.95108 0.07140 -0.03468 0.01221 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026579 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000490 ClnCor: largest displacement from symmetrization is 8.39D-07 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04243 -0.00000 0.00003 -0.00002 0.00001 2.04244 R2 2.04243 -0.00000 0.00003 -0.00002 0.00001 2.04244 R3 2.04243 -0.00000 0.00003 -0.00002 0.00001 2.04244 R4 5.16792 0.00001 0.00163 0.00000 0.00163 5.16955 R5 4.29490 -0.00001 -0.00078 -0.00000 -0.00078 4.29412 A1 2.03193 0.00000 -0.00013 0.00000 -0.00012 2.03182 A2 2.03193 0.00000 -0.00013 0.00000 -0.00012 2.03182 A3 1.37806 0.00000 -0.00019 0.00000 -0.00018 1.37788 A4 1.76353 -0.00000 0.00019 -0.00000 0.00018 1.76371 A5 2.03193 0.00000 -0.00013 0.00000 -0.00012 2.03182 A6 1.37806 0.00000 -0.00019 0.00000 -0.00018 1.37788 A7 1.76353 -0.00000 0.00019 -0.00000 0.00018 1.76371 A8 1.37806 0.00000 -0.00019 0.00000 -0.00018 1.37788 A9 1.76353 -0.00000 0.00019 -0.00000 0.00018 1.76371 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 2.50092 0.00001 -0.00055 0.00000 -0.00056 2.50036 D2 2.09440 -0.00000 -0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D4 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 D5 2.09440 0.00000 -0.00000 -0.00000 0.00000 2.09440 D6 2.09440 0.00000 -0.00000 -0.00000 0.00000 2.09440 D7 -2.09440 -0.00000 0.00000 0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-9.761791D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0808 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0808 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0808 -DE/DX = 0.0 ! ! R4 R(4,5) 2.7347 -DE/DX = 0.0 ! ! R5 R(4,6) 2.2728 -DE/DX = 0.0 ! ! A1 A(1,4,2) 116.4212 -DE/DX = 0.0 ! ! A2 A(1,4,3) 116.4212 -DE/DX = 0.0 ! ! A3 A(1,4,5) 78.9571 -DE/DX = 0.0 ! ! A4 A(1,4,6) 101.0429 -DE/DX = 0.0 ! ! A5 A(2,4,3) 116.4212 -DE/DX = 0.0 ! ! A6 A(2,4,5) 78.9571 -DE/DX = 0.0 ! ! A7 A(2,4,6) 101.0429 -DE/DX = 0.0 ! ! A8 A(3,4,5) 78.9571 -DE/DX = 0.0 ! ! A9 A(3,4,6) 101.0429 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 143.2922 -DE/DX = 0.0 ! ! D2 D(1,4,5,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D4 D(1,4,5,3) -120.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D6 D(2,4,5,3) 120.0 -DE/DX = 0.0 ! ! D7 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.566496 0.475285 0.361329 2 1 0 -1.024693 1.393959 0.361329 3 1 0 -1.024693 -0.443388 0.361329 4 6 0 -0.494297 0.475285 0.154308 5 17 0 -0.494297 0.475285 2.889054 6 35 0 -0.494297 0.475285 -2.118455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.837347 0.000000 3 H 1.837347 1.837347 0.000000 4 C 1.080805 1.080805 1.080805 0.000000 5 Cl 2.741291 2.741291 2.741291 2.734747 0.000000 6 Br 2.697149 2.697149 2.697149 2.272763 5.007510 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.060793 -0.738742 2 1 0 0.918673 -0.530396 -0.738742 3 1 0 -0.918673 -0.530396 -0.738742 4 6 0 0.000000 0.000000 -0.531721 5 17 0 0.000000 0.000000 -3.266467 6 35 0 0.000000 0.000000 1.741043 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5421483 0.8185209 0.8185209 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.08459 -0.59083 -0.51896 -0.48057 -0.28630 Alpha occ. eigenvalues -- -0.28630 -0.17620 -0.11327 -0.11327 -0.04357 Alpha occ. eigenvalues -- -0.04027 -0.04027 Alpha virt. eigenvalues -- 0.11901 0.28345 0.34151 0.34151 0.42862 Alpha virt. eigenvalues -- 0.42862 0.56127 0.68814 0.68814 0.70740 Alpha virt. eigenvalues -- 0.93485 0.94607 0.94607 1.09650 1.19002 Alpha virt. eigenvalues -- 1.28186 1.28186 5.66321 18.62293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.434954 -0.015200 -0.015200 0.364621 -0.002592 -0.033064 2 H -0.015200 0.434954 -0.015200 0.364621 -0.002592 -0.033064 3 H -0.015200 -0.015200 0.434954 0.364621 -0.002592 -0.033064 4 C 0.364621 0.364621 0.364621 5.372846 0.071182 0.104742 5 Cl -0.002592 -0.002592 -0.002592 0.071182 7.676751 0.002762 6 Br -0.033064 -0.033064 -0.033064 0.104742 0.002762 7.405581 Mulliken charges: 1 1 H 0.266482 2 H 0.266482 3 H 0.266482 4 C -0.642634 5 Cl -0.742919 6 Br -0.413894 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.156812 5 Cl -0.742919 6 Br -0.413894 Electronic spatial extent (au): = 484.1972 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 7.0014 Tot= 7.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1864 YY= -37.1864 ZZ= -84.0002 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.6046 YY= 15.6046 ZZ= -31.2092 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.1289 ZZZ= 177.9201 XYY= 0.0000 XXY= -1.1289 XXZ= 18.6911 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.6911 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.1985 YYYY= -53.1985 ZZZZ= -1648.7570 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.8170 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -17.7328 XXZZ= -217.4411 YYZZ= -217.4411 XXYZ= 0.8170 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.093534592242D+01 E-N=-2.351643092619D+02 KE= 4.976437794513D+01 Symmetry A' KE= 4.482914800998D+01 Symmetry A" KE= 4.935229935147D+00 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\LANL2DZ\C1H3Br1Cl1(1-)\KATHY\27-Aug- 2020\0\\# opt freq b3lyp/lanl2dz geom=connectivity\\Title Card Require d\\-1,1\H,0.5664961885,0.4752851633,0.361328699\H,-1.0246929674,1.3939 586442,0.361328699\H,-1.0246929616,-0.4433883275,0.361328699\C,-0.4942 965802,0.47528516,0.1543077575\Cl,-0.4942965802,0.47528516,2.889054295 5\Br,-0.4942965802,0.47528516,-2.118455491\\Version=ES64L-G16RevA.03\S tate=1-A1\HF=-68.0980714\RMSD=4.219e-09\RMSF=5.033e-06\Dipole=0.,0.,-2 .7545441\Quadrupole=11.6016513,11.6016513,-23.2033027,0.,0.,0.\PG=C03V [C3(Cl1C1Br1),3SGV(H1)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 1 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 27 20:12:31 2020. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=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: "gprod.chk" ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.5664961885,0.4752851633,0.361328699 H,0,-1.0246929674,1.3939586442,0.361328699 H,0,-1.0246929616,-0.4433883275,0.361328699 C,0,-0.4942965802,0.47528516,0.1543077575 Cl,0,-0.4942965802,0.47528516,2.8890542955 Br,0,-0.4942965802,0.47528516,-2.118455491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0808 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.0808 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0808 calculate D2E/DX2 analytically ! ! R4 R(4,5) 2.7347 calculate D2E/DX2 analytically ! ! R5 R(4,6) 2.2728 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 116.4212 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 116.4212 calculate D2E/DX2 analytically ! ! A3 A(1,4,5) 78.9571 calculate D2E/DX2 analytically ! ! A4 A(1,4,6) 101.0429 calculate D2E/DX2 analytically ! ! A5 A(2,4,3) 116.4212 calculate D2E/DX2 analytically ! ! A6 A(2,4,5) 78.9571 calculate D2E/DX2 analytically ! ! A7 A(2,4,6) 101.0429 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 78.9571 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 101.0429 calculate D2E/DX2 analytically ! ! A10 L(5,4,6,1,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(5,4,6,1,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,4,3,2) 143.2922 calculate D2E/DX2 analytically ! ! D2 D(1,4,5,2) 120.0 calculate D2E/DX2 analytically ! ! D3 D(1,4,6,2) -120.0 calculate D2E/DX2 analytically ! ! D4 D(1,4,5,3) -120.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,3) 120.0 calculate D2E/DX2 analytically ! ! D6 D(2,4,5,3) 120.0 calculate D2E/DX2 analytically ! ! D7 D(2,4,6,3) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.566496 0.475285 0.361329 2 1 0 -1.024693 1.393959 0.361329 3 1 0 -1.024693 -0.443388 0.361329 4 6 0 -0.494297 0.475285 0.154308 5 17 0 -0.494297 0.475285 2.889054 6 35 0 -0.494297 0.475285 -2.118455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.837347 0.000000 3 H 1.837347 1.837347 0.000000 4 C 1.080805 1.080805 1.080805 0.000000 5 Cl 2.741291 2.741291 2.741291 2.734747 0.000000 6 Br 2.697149 2.697149 2.697149 2.272763 5.007510 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.060793 -0.738742 2 1 0 0.918673 -0.530396 -0.738742 3 1 0 -0.918673 -0.530396 -0.738742 4 6 0 0.000000 0.000000 -0.531721 5 17 0 0.000000 0.000000 -3.266467 6 35 0 0.000000 0.000000 1.741043 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5421483 0.8185209 0.8185209 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9353459224 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.99D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -68.0980714126 A.U. after 1 cycles NFock= 1 Conv=0.60D-09 -V/T= 2.3684 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=989813. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.52D-15 6.67D-09 XBig12= 2.47D+02 1.47D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.52D-15 6.67D-09 XBig12= 1.74D+01 1.65D+00. 15 vectors produced by pass 2 Test12= 1.52D-15 6.67D-09 XBig12= 8.68D-02 1.24D-01. 15 vectors produced by pass 3 Test12= 1.52D-15 6.67D-09 XBig12= 1.20D-04 4.02D-03. 15 vectors produced by pass 4 Test12= 1.52D-15 6.67D-09 XBig12= 1.01D-07 8.00D-05. 5 vectors produced by pass 5 Test12= 1.52D-15 6.67D-09 XBig12= 4.47D-11 1.80D-06. 1 vectors produced by pass 6 Test12= 1.52D-15 6.67D-09 XBig12= 1.89D-14 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 81 with 15 vectors. Isotropic polarizability for W= 0.000000 45.79 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.08459 -0.59083 -0.51896 -0.48057 -0.28630 Alpha occ. eigenvalues -- -0.28630 -0.17620 -0.11327 -0.11327 -0.04357 Alpha occ. eigenvalues -- -0.04027 -0.04027 Alpha virt. eigenvalues -- 0.11901 0.28345 0.34151 0.34151 0.42862 Alpha virt. eigenvalues -- 0.42862 0.56127 0.68814 0.68814 0.70740 Alpha virt. eigenvalues -- 0.93485 0.94607 0.94607 1.09650 1.19002 Alpha virt. eigenvalues -- 1.28186 1.28186 5.66321 18.62293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.434954 -0.015200 -0.015200 0.364621 -0.002592 -0.033064 2 H -0.015200 0.434954 -0.015200 0.364621 -0.002592 -0.033064 3 H -0.015200 -0.015200 0.434954 0.364621 -0.002592 -0.033064 4 C 0.364621 0.364621 0.364621 5.372846 0.071182 0.104742 5 Cl -0.002592 -0.002592 -0.002592 0.071182 7.676751 0.002762 6 Br -0.033064 -0.033064 -0.033064 0.104742 0.002762 7.405581 Mulliken charges: 1 1 H 0.266482 2 H 0.266482 3 H 0.266482 4 C -0.642634 5 Cl -0.742919 6 Br -0.413894 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.156812 5 Cl -0.742919 6 Br -0.413894 APT charges: 1 1 H -0.011939 2 H -0.011940 3 H -0.011940 4 C 0.905323 5 Cl -0.986379 6 Br -0.883125 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C 0.869505 5 Cl -0.986379 6 Br -0.883125 Electronic spatial extent (au): = 484.1972 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 7.0014 Tot= 7.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1864 YY= -37.1864 ZZ= -84.0002 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.6046 YY= 15.6046 ZZ= -31.2092 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.1289 ZZZ= 177.9201 XYY= 0.0000 XXY= -1.1289 XXZ= 18.6911 XZZ= -0.0000 YZZ= -0.0000 YYZ= 18.6911 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.1985 YYYY= -53.1985 ZZZZ= -1648.7570 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.8170 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -17.7328 XXZZ= -217.4411 YYZZ= -217.4411 XXYZ= 0.8170 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 4.093534592242D+01 E-N=-2.351643092870D+02 KE= 4.976437795157D+01 Symmetry A' KE= 4.482914801451D+01 Symmetry A" KE= 4.935229937061D+00 Exact polarizability: 13.008 -0.000 13.008 0.000 -0.000 111.367 Approx polarizability: 15.129 -0.000 15.129 -0.000 -0.000 182.051 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0057 -0.0017 0.0001 2.2345 2.2369 15.7248 Low frequencies --- 108.0401 132.0720 132.0728 Diagonal vibrational polarizability: 13.5751334 13.5751672 1031.8739342 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 A1 E E Frequencies -- 108.0401 132.0720 132.0728 Red. masses -- 14.7717 3.7556 3.7556 Frc consts -- 0.1016 0.0386 0.0386 IR Inten -- 382.1827 8.6096 8.6097 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.08 -0.26 -0.00 0.50 0.19 0.49 0.00 0.00 2 1 0.07 -0.04 -0.26 -0.01 0.49 -0.10 0.50 -0.01 0.17 3 1 -0.07 -0.04 -0.26 0.01 0.49 -0.10 0.50 0.01 -0.17 4 6 0.00 -0.00 -0.75 -0.00 0.46 -0.00 0.46 0.00 0.00 5 17 -0.00 0.00 0.46 0.00 -0.09 0.00 -0.09 -0.00 -0.00 6 35 -0.00 0.00 -0.08 0.00 -0.05 -0.00 -0.05 -0.00 0.00 4 5 6 A1 E E Frequencies -- 193.2043 836.5925 836.5926 Red. masses -- 17.3405 1.0588 1.0588 Frc consts -- 0.3814 0.4366 0.4366 IR Inten -- 205.9195 1.7079 1.7078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.00 -0.09 0.25 0.11 -0.00 -0.00 0.00 0.09 0.80 2 1 -0.08 0.05 0.25 0.09 0.01 0.69 0.01 0.11 -0.40 3 1 0.08 0.05 0.25 0.09 -0.01 -0.69 -0.01 0.11 -0.40 4 6 -0.00 0.00 0.77 -0.07 0.00 -0.00 -0.00 -0.07 -0.00 5 17 0.00 -0.00 0.34 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 35 0.00 -0.00 -0.28 0.01 -0.00 -0.00 0.00 0.01 0.00 7 8 9 A1 E E Frequencies -- 1089.6108 1427.9845 1427.9846 Red. masses -- 1.0517 1.0887 1.0887 Frc consts -- 0.7357 1.3079 1.3079 IR Inten -- 101.4640 16.5617 16.5619 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.10 0.57 0.79 0.00 0.00 0.00 -0.09 -0.16 2 1 0.09 -0.05 0.57 0.13 0.38 -0.14 0.38 0.57 0.08 3 1 -0.09 -0.05 0.57 0.13 -0.38 0.14 -0.38 0.57 0.08 4 6 0.00 -0.00 -0.06 -0.09 0.00 -0.00 -0.00 -0.09 0.00 5 17 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 35 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 11 12 A1 E E Frequencies -- 3177.2919 3371.6211 3371.6212 Red. masses -- 1.0139 1.1163 1.1163 Frc consts -- 6.0305 7.4770 7.4770 IR Inten -- 0.0000 3.3851 3.3850 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.57 -0.09 -0.02 0.00 -0.00 0.00 0.80 -0.15 2 1 0.49 -0.29 -0.09 0.59 -0.36 -0.13 -0.36 0.18 0.07 3 1 -0.49 -0.29 -0.09 0.59 0.36 0.13 0.36 0.18 0.07 4 6 0.00 -0.00 0.02 -0.10 -0.00 0.00 0.00 -0.10 0.00 5 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 35 -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 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Molecular mass: 128.91066 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.149692204.881092204.88109 X 0.00000 0.49859 0.86684 Y 0.00000 0.86684 -0.49859 Z 1.00000 -0.00000 -0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.12890 0.03928 0.03928 Rotational constants (GHZ): 148.54215 0.81852 0.81852 Zero-point vibrational energy 96327.4 (Joules/Mol) 23.02281 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.45 190.02 190.02 277.98 1203.67 (Kelvin) 1203.67 1567.71 2054.55 2054.55 4571.41 4851.01 4851.01 Zero-point correction= 0.036689 (Hartree/Particle) Thermal correction to Energy= 0.042339 Thermal correction to Enthalpy= 0.043283 Thermal correction to Gibbs Free Energy= 0.007333 Sum of electronic and zero-point Energies= -68.061382 Sum of electronic and thermal Energies= -68.055733 Sum of electronic and thermal Enthalpies= -68.054788 Sum of electronic and thermal Free Energies= -68.090738 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.568 15.262 75.662 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.475 Rotational 0.889 2.981 23.399 Vibrational 24.791 9.301 11.788 Vibration 1 0.606 1.943 3.304 Vibration 2 0.612 1.921 2.916 Vibration 3 0.612 1.921 2.916 Vibration 4 0.635 1.849 2.197 Q Log10(Q) Ln(Q) Total Bot 0.423530D-03 -3.373116 -7.766887 Total V=0 0.318215D+14 13.502720 31.091162 Vib (Bot) 0.253866D-15 -15.595395 -35.909725 Vib (Bot) 1 0.189648D+01 0.277949 0.640000 Vib (Bot) 2 0.154278D+01 0.188305 0.433588 Vib (Bot) 3 0.154277D+01 0.188302 0.433582 Vib (Bot) 4 0.103468D+01 0.014807 0.034095 Vib (V=0) 0.190740D+02 1.280441 2.948324 Vib (V=0) 1 0.246129D+01 0.391162 0.900684 Vib (V=0) 2 0.212178D+01 0.326701 0.752257 Vib (V=0) 3 0.212177D+01 0.326699 0.752253 Vib (V=0) 4 0.164916D+01 0.217263 0.500266 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.575290D+08 7.759887 17.867800 Rotational 0.289996D+05 4.462392 10.275038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000372 0.000000000 -0.000007787 2 1 -0.000000186 0.000000322 -0.000007787 3 1 -0.000000186 -0.000000322 -0.000007787 4 6 0.000000000 -0.000000000 0.000000759 5 17 -0.000000000 0.000000000 0.000014261 6 35 -0.000000000 0.000000000 0.000008342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014261 RMS 0.000005033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014261 RMS 0.000004242 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 --- 0.00189 0.01862 0.01883 0.03007 0.03168 Eigenvalues --- 0.03666 0.07456 0.07539 0.08304 0.38258 Eigenvalues --- 0.38846 0.38847 Angle between quadratic step and forces= 65.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033628 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 6.61D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04243 -0.00000 0.00000 0.00002 0.00002 2.04245 R2 2.04243 -0.00000 0.00000 0.00002 0.00002 2.04245 R3 2.04243 -0.00000 0.00000 0.00002 0.00002 2.04245 R4 5.16792 0.00001 0.00000 0.00213 0.00213 5.17006 R5 4.29490 -0.00001 0.00000 -0.00127 -0.00127 4.29363 A1 2.03193 0.00000 0.00000 -0.00022 -0.00023 2.03171 A2 2.03193 0.00000 0.00000 -0.00022 -0.00023 2.03171 A3 1.37806 0.00000 0.00000 -0.00036 -0.00036 1.37770 A4 1.76353 -0.00000 0.00000 0.00036 0.00036 1.76389 A5 2.03193 0.00000 0.00000 -0.00022 -0.00023 2.03171 A6 1.37806 0.00000 0.00000 -0.00036 -0.00036 1.37770 A7 1.76353 -0.00000 0.00000 0.00036 0.00036 1.76389 A8 1.37806 0.00000 0.00000 -0.00036 -0.00036 1.37770 A9 1.76353 -0.00000 0.00000 0.00036 0.00036 1.76389 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.50092 0.00001 0.00000 -0.00109 -0.00109 2.49983 D2 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D7 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001207 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.201682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0808 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0808 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0808 -DE/DX = 0.0 ! ! R4 R(4,5) 2.7347 -DE/DX = 0.0 ! ! R5 R(4,6) 2.2728 -DE/DX = 0.0 ! ! A1 A(1,4,2) 116.4212 -DE/DX = 0.0 ! ! A2 A(1,4,3) 116.4212 -DE/DX = 0.0 ! ! A3 A(1,4,5) 78.9571 -DE/DX = 0.0 ! ! A4 A(1,4,6) 101.0429 -DE/DX = 0.0 ! ! A5 A(2,4,3) 116.4212 -DE/DX = 0.0 ! ! A6 A(2,4,5) 78.9571 -DE/DX = 0.0 ! ! A7 A(2,4,6) 101.0429 -DE/DX = 0.0 ! ! A8 A(3,4,5) 78.9571 -DE/DX = 0.0 ! ! A9 A(3,4,6) 101.0429 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 143.2922 -DE/DX = 0.0 ! ! D2 D(1,4,5,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D4 D(1,4,5,3) -120.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D6 D(2,4,5,3) 120.0 -DE/DX = 0.0 ! ! D7 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.275454D+01 0.700135D+01 0.233540D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.275454D+01 -0.700135D+01 -0.233540D+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 0.457940D+02 0.678596D+01 0.755040D+01 aniso 0.983589D+02 0.145753D+02 0.162172D+02 xx 0.130076D+02 0.192753D+01 0.214467D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.130076D+02 0.192753D+01 0.214467D+01 zx 0.371278D-04 0.550177D-05 0.612154D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.111367D+03 0.165028D+02 0.183619D+02 ---------------------------------------------------------------------- Dipole orientation: 1 1.07052265 -0.89815879 -0.68281228 1 -1.93638907 -2.63420007 -0.68281228 1 -1.93638906 0.83788251 -0.68281228 6 -0.93408516 -0.89815878 -0.29159940 17 -0.93408516 -0.89815878 -5.45952138 35 -0.93408516 -0.89815878 4.00330069 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.275454D+01 0.700135D+01 0.233540D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.275454D+01 0.700135D+01 0.233540D+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 0.457940D+02 0.678596D+01 0.755040D+01 aniso 0.983589D+02 0.145753D+02 0.162172D+02 xx 0.130076D+02 0.192753D+01 0.214467D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.130076D+02 0.192753D+01 0.214467D+01 zx -0.371278D-04 -0.550177D-05 -0.612154D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.111367D+03 0.165028D+02 0.183619D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\LANL2DZ\C1H3Br1Cl1(1-)\KATHY\27-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\Title Card Required\\-1,1\H,0.5664961885,0.4752851633,0.3613286 99\H,-1.0246929674,1.3939586442,0.361328699\H,-1.0246929616,-0.4433883 275,0.361328699\C,-0.4942965802,0.47528516,0.1543077575\Cl,-0.49429658 02,0.47528516,2.8890542955\Br,-0.4942965802,0.47528516,-2.118455491\\V ersion=ES64L-G16RevA.03\State=1-A1\HF=-68.0980714\RMSD=5.978e-10\RMSF= 5.033e-06\ZeroPoint=0.0366892\Thermal=0.0423388\Dipole=0.,0.,-2.754544 \DipoleDeriv=-0.038649,0.,0.0541201,0.,0.1193824,0.,-0.0279037,0.,-0.1 165516,0.0798745,0.0684301,-0.0270613,0.0684305,0.0008578,0.046872,0.0 139519,-0.0241658,-0.1165509,0.0798745,-0.0684301,-0.0270613,-0.068430 5,0.0008578,-0.046872,0.0139519,0.0241658,-0.1165509,0.0581873,0.,0.00 00028,0.,0.0581909,0.,-0.000004,0.,2.5995911,-0.7340253,0.,0.0000016,0 .,-0.7340253,0.,0.0000006,0.,-1.4910876,-0.4452619,0.,0.0000006,0.,-0. 4452616,0.,0.0000029,0.,-1.7588514\Polar=13.0076465,0.,13.0076458,0.00 00371,0.,111.3665698\Quadrupole=11.6016512,11.6016512,-23.2033024,0.,0 .,0.\PG=C03V [C3(Cl1C1Br1),3SGV(H1)]\NImag=0\\0.37537123,0.,0.04579192 ,0.06046955,0.,0.04374154,-0.00849512,0.02487782,0.00618110,0.12818675 ,-0.00549971,0.00269283,-0.00128117,-0.14271203,0.29297640,-0.00420008 ,0.00471241,0.00385280,-0.03023477,0.05236816,0.04374154,-0.00849512,- 0.02487782,0.00618110,0.00828681,0.01518876,-0.00198102,0.12818674,0.0 0549971,0.00269283,0.00128117,-0.01518876,-0.01408910,0.00599358,0.142 71203,0.29297640,-0.00420008,-0.00471241,0.00385280,-0.00198102,-0.005 99358,0.00385280,-0.03023477,-0.05236816,0.04374154,-0.36431511,0.,-0. 06385912,-0.12868964,0.13603836,0.03192957,-0.12868963,-0.13603836,0.0 3192957,0.64365549,0.,-0.05014784,0.,0.13603837,-0.28577322,-0.0553036 5,-0.13603837,-0.28577322,0.05530365,0.,0.64365537,-0.05802030,0.,-0.0 2585442,0.02901015,-0.05024708,-0.02585440,0.02901015,0.05024708,-0.02 585440,0.00000002,0.,0.05852283,0.00157596,0.,0.00136338,-0.00024873,- 0.00105349,-0.00068169,-0.00024873,0.00105349,-0.00068169,-0.00455744, 0.,-0.00000003,0.00197403,0.,-0.00085695,0.,-0.00105348,0.00096773,0.0 0118071,0.00105348,0.00096773,-0.00118071,0.,-0.00455746,0.,0.,0.00197 404,-0.00078428,0.,-0.00730030,0.00039217,-0.00067926,-0.00730031,0.00 039217,0.00067926,-0.00730031,-0.00000011,0.,0.01391215,0.,0.,0.022620 26,0.00435814,0.,-0.01033601,0.00095996,-0.00196195,0.00516800,0.00095 996,0.00196195,0.00516800,-0.01740372,0.,0.,0.00150490,0.,0.,0.0096207 5,0.,-0.00017277,0.,-0.00196195,0.00322543,-0.00895125,0.00196195,0.00 322543,0.00895125,0.,-0.01740376,0.,0.,0.00150490,0.,0.,0.00962076,0.0 0673522,0.,-0.01829242,-0.00336763,0.00583291,-0.01829243,-0.00336763, -0.00583291,-0.01829243,0.00000006,0.,0.00512820,0.00000001,0.,-0.0146 3145,0.,0.,0.06438054\\-0.00000037,0.,0.00000779,0.00000019,-0.0000003 2,0.00000779,0.00000019,0.00000032,0.00000779,0.,0.,-0.00000076,0.,0., -0.00001426,0.,0.,-0.00000834\\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 13.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 27 20:12:45 2020.