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/72570/Gau-5110.inp" -scrdir="/scr/kathy/72570/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 5111. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision 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=greact.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 1.8 Br -0.4943 0.47529 -2.24 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) 1.8 estimate D2E/DX2 ! ! R5 R(4,6) 2.24 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) 110.0 estimate D2E/DX2 ! ! A4 A(1,4,6) 70.0 estimate D2E/DX2 ! ! A5 A(2,4,3) 108.9373 estimate D2E/DX2 ! ! A6 A(2,4,5) 110.0 estimate D2E/DX2 ! ! A7 A(2,4,6) 70.0 estimate D2E/DX2 ! ! A8 A(3,4,5) 110.0 estimate D2E/DX2 ! ! A9 A(3,4,6) 70.0 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 1.800000 6 35 0 -0.494297 0.475285 -2.240000 --------------------------------------------------------------------- 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 2.685306 2.685306 2.685306 1.800000 0.000000 6 Br 2.219480 2.219480 2.219480 2.240000 4.040000 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 -0.305563 2 1 0 1.196283 -0.690674 -0.305563 3 1 0 -1.196283 -0.690674 -0.305563 4 6 0 0.000000 0.000000 -0.808333 5 17 0 0.000000 0.000000 -2.608333 6 35 0 0.000000 0.000000 1.431667 --------------------------------------------------------------------- Rotational constants (GHZ): 87.6000796 1.2335135 1.2335135 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 44.9762740962 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= 791. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.16D-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) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (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) = -67.8494366019 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.3722 ********************************************************************** 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.11101 -0.65113 -0.51413 -0.39250 -0.22418 Alpha occ. eigenvalues -- -0.21878 -0.21878 -0.11962 -0.11962 -0.01928 Alpha occ. eigenvalues -- -0.01928 0.00706 Alpha virt. eigenvalues -- 0.15279 0.22877 0.22877 0.27578 0.49741 Alpha virt. eigenvalues -- 0.49741 0.51416 0.75613 0.75613 0.76334 Alpha virt. eigenvalues -- 0.86711 0.90628 0.90628 1.00027 1.14658 Alpha virt. eigenvalues -- 1.14658 1.21959 8.09973 19.63197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.656178 -0.009733 -0.009733 0.360466 -0.064795 -0.097799 2 H -0.009733 0.656178 -0.009733 0.360466 -0.064795 -0.097799 3 H -0.009733 -0.009733 0.656178 0.360466 -0.064795 -0.097799 4 C 0.360466 0.360466 0.360466 5.894084 -0.187382 -0.234523 5 Cl -0.064795 -0.064795 -0.064795 -0.187382 7.597889 0.044649 6 Br -0.097799 -0.097799 -0.097799 -0.234523 0.044649 8.165170 Mulliken charges: 1 1 H 0.165416 2 H 0.165416 3 H 0.165416 4 C -0.553577 5 Cl -0.260770 6 Br -0.681900 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C -0.057329 5 Cl -0.260770 6 Br -0.681900 Electronic spatial extent (au): = 361.2424 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.0877 Tot= 1.0877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0191 YY= -38.0191 ZZ= -64.5121 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8310 YY= 8.8310 ZZ= -17.6619 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.5151 ZZZ= 57.9345 XYY= 0.0000 XXY= -1.5151 XXZ= 13.0277 XZZ= 0.0000 YZZ= -0.0000 YYZ= 13.0277 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.5470 YYYY= -63.5470 ZZZZ= -933.1925 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0899 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.1823 XXZZ= -149.4640 YYZZ= -149.4640 XXYZ= 0.0899 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 4.497627409622D+01 E-N=-2.428680217558D+02 KE= 4.944555356015D+01 Symmetry A' KE= 4.482451742442D+01 Symmetry A" KE= 4.621036135734D+00 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 791. 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 -0.085364516 -0.000000000 0.050720448 2 1 0.042682258 -0.073927840 0.050720448 3 1 0.042682258 0.073927840 0.050720448 4 6 -0.000000000 -0.000000000 -0.068296336 5 17 0.000000000 0.000000000 0.083189575 6 35 0.000000000 0.000000000 -0.167054582 ------------------------------------------------------------------- Cartesian Forces: Max 0.167054582 RMS 0.061945819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.167054582 RMS 0.053168650 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 0.08243 Eigenvalues --- 0.09985 0.12146 0.12146 0.12146 0.16000 Eigenvalues --- 0.16000 0.26117 RFO step: Lambda=-2.04828944D-01 EMin= 3.55777952D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.06053706 RMS(Int)= 0.00348895 Iteration 2 RMS(Cart)= 0.00303434 RMS(Int)= 0.00010017 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010017 ClnCor: largest displacement from symmetrization is 4.06D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 -0.09756 0.00000 -0.11132 -0.11178 2.66612 R2 2.77790 -0.09756 0.00000 -0.11132 -0.11178 2.66612 R3 2.77790 -0.09756 0.00000 -0.11132 -0.11178 2.66612 R4 3.40151 0.08319 0.00000 0.06646 0.06646 3.46797 R5 4.23299 0.16705 0.00000 0.21651 0.21651 4.44950 A1 1.90131 0.00773 0.00000 0.01024 0.01242 1.91373 A2 1.90131 0.01238 0.00000 0.01453 0.01242 1.91373 A3 1.91986 -0.00976 0.00000 -0.01233 -0.01234 1.90752 A4 1.22173 0.00976 0.00000 0.01233 0.01234 1.23407 A5 1.90131 0.01238 0.00000 0.01453 0.01242 1.91373 A6 1.91986 -0.00976 0.00000 -0.01233 -0.01234 1.90752 A7 1.22173 0.00976 0.00000 0.01233 0.01234 1.23407 A8 1.91986 -0.01235 0.00000 -0.01388 -0.01234 1.90752 A9 1.22173 0.01235 0.00000 0.01388 0.01234 1.23407 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 -0.02366 0.00000 -0.02917 -0.03007 -2.10204 D2 2.09440 -0.00274 0.00000 -0.00289 -0.00000 2.09440 D3 -2.09440 0.00274 0.00000 0.00289 -0.00000 -2.09440 D4 -2.09440 -0.00137 0.00000 -0.00144 0.00000 -2.09440 D5 2.09440 0.00137 0.00000 0.00144 0.00000 2.09440 D6 2.09440 0.00137 0.00000 0.00144 0.00000 2.09440 D7 -2.09440 -0.00137 0.00000 -0.00144 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.167055 0.000450 NO RMS Force 0.053169 0.000300 NO Maximum Displacement 0.226636 0.001800 NO RMS Displacement 0.063110 0.001200 NO Predicted change in Energy=-7.141897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.837323 0.475285 -0.471502 2 1 0 -1.160106 1.628502 -0.471502 3 1 0 -1.160106 -0.677931 -0.471502 4 6 0 -0.494297 0.475285 -0.005359 5 17 0 -0.494297 0.475285 1.829811 6 35 0 -0.494297 0.475285 -2.359931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.306433 0.000000 3 H 2.306433 2.306433 0.000000 4 C 1.410851 1.410851 1.410851 0.000000 5 Cl 2.658807 2.658807 2.658807 1.835171 0.000000 6 Br 2.310709 2.310709 2.310709 2.354571 4.189742 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 1.331620 -0.396325 2 1 0 1.153217 -0.665810 -0.396325 3 1 0 -1.153217 -0.665810 -0.396325 4 6 0 0.000000 0.000000 -0.862468 5 17 0 0.000000 0.000000 -2.697638 6 35 0 0.000000 0.000000 1.492104 --------------------------------------------------------------------- Rotational constants (GHZ): 94.2649614 1.1455502 1.1455502 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 44.1674559603 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= 787. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.39D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) (E) (E) (A1) (A1) (E) (E) (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) = -67.9194975861 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.3752 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 787. 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 -0.088355697 -0.000000000 0.041909070 2 1 0.044177849 -0.076518278 0.041909070 3 1 0.044177848 0.076518279 0.041909070 4 6 -0.000000000 -0.000000000 -0.070879708 5 17 0.000000000 0.000000000 0.065031408 6 35 0.000000000 0.000000000 -0.119878911 ------------------------------------------------------------------- Cartesian Forces: Max 0.119878911 RMS 0.053910043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119878911 RMS 0.045415008 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= -7.01D-02 DEPred=-7.14D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0526D-01 Trust test= 9.81D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08679188 RMS(Int)= 0.04950518 Iteration 2 RMS(Cart)= 0.03945547 RMS(Int)= 0.00697603 Iteration 3 RMS(Cart)= 0.00635627 RMS(Int)= 0.00052450 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00052450 ClnCor: largest displacement from symmetrization is 3.10D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66612 -0.09724 -0.22355 0.00000 -0.22357 2.44255 R2 2.66612 -0.09724 -0.22355 0.00000 -0.22357 2.44255 R3 2.66612 -0.09724 -0.22355 0.00000 -0.22357 2.44255 R4 3.46797 0.06503 0.13293 0.00000 0.13293 3.60090 R5 4.44950 0.11988 0.43302 0.00000 0.43302 4.88251 A1 1.91373 0.00399 0.02484 0.00000 0.02369 1.93742 A2 1.91373 0.00647 0.02484 0.00000 0.02369 1.93742 A3 1.90752 -0.00523 -0.02468 0.00000 -0.02451 1.88302 A4 1.23407 0.00523 0.02468 0.00000 0.02451 1.25858 A5 1.91373 0.00647 0.02484 0.00000 0.02369 1.93742 A6 1.90752 -0.00523 -0.02468 0.00000 -0.02451 1.88302 A7 1.23407 0.00523 0.02468 0.00000 0.02451 1.25858 A8 1.90752 -0.00658 -0.02468 0.00000 -0.02451 1.88302 A9 1.23407 0.00658 0.02468 0.00000 0.02451 1.25858 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 -2.10204 -0.01299 -0.06013 0.00000 -0.06166 -2.16370 D2 2.09440 -0.00148 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00148 -0.00000 0.00000 0.00000 -2.09440 D4 -2.09440 -0.00074 0.00000 0.00000 0.00000 -2.09440 D5 2.09440 0.00074 0.00000 0.00000 0.00000 2.09440 D6 2.09440 0.00074 0.00000 0.00000 0.00000 2.09440 D7 -2.09440 -0.00074 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.119879 0.000450 NO RMS Force 0.045415 0.000300 NO Maximum Displacement 0.448347 0.001800 NO RMS Displacement 0.126054 0.001200 NO Predicted change in Energy=-1.030067D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.735755 0.475285 -0.410502 2 1 0 -1.109322 1.540541 -0.410502 3 1 0 -1.109322 -0.589971 -0.410502 4 6 0 -0.494297 0.475285 -0.013472 5 17 0 -0.494297 0.475285 1.892040 6 35 0 -0.494297 0.475285 -2.597186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.130512 0.000000 3 H 2.130512 2.130512 0.000000 4 C 1.292540 1.292540 1.292540 0.000000 5 Cl 2.610504 2.610504 2.610504 1.905512 0.000000 6 Br 2.508906 2.508906 2.508906 2.583714 4.489226 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 1.230051 -0.573910 2 1 0 1.065256 -0.615026 -0.573910 3 1 0 -1.065256 -0.615026 -0.573910 4 6 0 0.000000 0.000000 -0.970941 5 17 0 0.000000 0.000000 -2.876453 6 35 0 0.000000 0.000000 1.612773 --------------------------------------------------------------------- Rotational constants (GHZ): 110.4750643 0.9951855 0.9951855 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 42.8426066481 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= 2.55D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (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) = -68.0249986821 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.3776 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 -0.079275199 -0.000000000 0.028675572 2 1 0.039637599 -0.068654336 0.028675572 3 1 0.039637599 0.068654336 0.028675572 4 6 -0.000000000 -0.000000000 -0.065819871 5 17 -0.000000000 0.000000000 0.033152578 6 35 -0.000000000 -0.000000000 -0.053359422 ------------------------------------------------------------------- Cartesian Forces: Max 0.079275199 RMS 0.040551143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084250891 RMS 0.033148038 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 1.201 exceeds DXMaxT= 0.505 scaled by 0.840 Quartic linear search produced a step of 1.68073. Iteration 1 RMS(Cart)= 0.09110388 RMS(Int)= 0.12804076 Iteration 2 RMS(Cart)= 0.07706288 RMS(Int)= 0.06862536 Iteration 3 RMS(Cart)= 0.03814559 RMS(Int)= 0.02695040 Iteration 4 RMS(Cart)= 0.02455927 RMS(Int)= 0.00158794 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158794 ClnCor: largest displacement from symmetrization is 6.18D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44255 -0.08425 -0.37577 0.00000 -0.37582 2.06672 R2 2.44255 -0.08425 -0.37577 0.00000 -0.37582 2.06672 R3 2.44255 -0.08425 -0.37577 0.00000 -0.37582 2.06672 R4 3.60090 0.03315 0.22341 0.00000 0.22341 3.82431 R5 4.88251 0.05336 0.72779 0.00000 0.72779 5.61030 A1 1.93742 0.00094 0.03981 0.00000 0.03622 1.97364 A2 1.93742 0.00157 0.03981 0.00000 0.03622 1.97364 A3 1.88302 -0.00135 -0.04119 0.00000 -0.04061 1.84241 A4 1.25858 0.00135 0.04119 0.00000 0.04061 1.29919 A5 1.93742 0.00157 0.03981 0.00000 0.03622 1.97364 A6 1.88302 -0.00135 -0.04119 0.00000 -0.04061 1.84241 A7 1.25858 0.00135 0.04119 0.00000 0.04061 1.29919 A8 1.88302 -0.00167 -0.04119 0.00000 -0.04061 1.84241 A9 1.25858 0.00167 0.04119 0.00000 0.04061 1.29919 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 -2.16370 -0.00349 -0.10364 0.00000 -0.10790 -2.27160 D2 2.09440 -0.00038 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00038 0.00000 0.00000 0.00000 -2.09440 D4 -2.09440 -0.00019 0.00000 0.00000 0.00000 -2.09440 D5 2.09440 0.00019 0.00000 0.00000 0.00000 2.09440 D6 2.09440 0.00019 -0.00000 0.00000 0.00000 2.09440 D7 -2.09440 -0.00019 0.00000 0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.084251 0.000450 NO RMS Force 0.033148 0.000300 NO Maximum Displacement 0.741717 0.001800 NO RMS Displacement 0.211324 0.001200 NO Predicted change in Energy=-8.102834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.559273 0.475285 -0.314256 2 1 0 -1.021081 1.387703 -0.314256 3 1 0 -1.021081 -0.437133 -0.314256 4 6 0 -0.494297 0.475285 -0.020844 5 17 0 -0.494297 0.475285 2.002893 6 35 0 -0.494297 0.475285 -2.989686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.824836 0.000000 3 H 1.824836 1.824836 0.000000 4 C 1.093663 1.093663 1.093663 0.000000 5 Cl 2.545425 2.545425 2.545425 2.023737 0.000000 6 Br 2.875401 2.875401 2.875401 2.968842 4.992579 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 1.053570 -0.860460 2 1 0 0.912418 -0.526785 -0.860460 3 1 0 -0.912418 -0.526785 -0.860460 4 6 0 0.000000 0.000000 -1.153872 5 17 0 0.000000 0.000000 -3.177608 6 35 0 0.000000 0.000000 1.814970 --------------------------------------------------------------------- Rotational constants (GHZ): 150.5859201 0.8008635 0.8008635 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 41.4721683943 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= 1.76D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) (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) = -68.1066686956 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.3696 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 -0.005710491 -0.000000000 0.004015149 2 1 0.002855246 -0.004945430 0.004015149 3 1 0.002855246 0.004945430 0.004015149 4 6 0.000000000 -0.000000000 -0.002269641 5 17 0.000000000 0.000000000 -0.004011020 6 35 -0.000000000 0.000000000 -0.005764785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005764785 RMS 0.003338876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006578343 RMS 0.002895856 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 --- 0.04090 0.04323 0.06138 0.06291 0.06376 Eigenvalues --- 0.08638 0.12146 0.12146 0.15992 0.16000 Eigenvalues --- 0.20386 0.24339 RFO step: Lambda=-3.22914373D-04 EMin= 4.08981068D-02 Quartic linear search produced a step of 0.06889. Iteration 1 RMS(Cart)= 0.01834924 RMS(Int)= 0.00022804 Iteration 2 RMS(Cart)= 0.00012527 RMS(Int)= 0.00015971 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015971 ClnCor: largest displacement from symmetrization is 5.13D-04 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 -0.00658 -0.02589 -0.00238 -0.02836 2.03836 R2 2.06672 -0.00658 -0.02589 -0.00238 -0.02836 2.03836 R3 2.06672 -0.00658 -0.02589 -0.00238 -0.02836 2.03836 R4 3.82431 -0.00401 0.01539 -0.02755 -0.01215 3.81215 R5 5.61030 0.00576 0.05014 0.00861 0.05875 5.66905 A1 1.97364 0.00053 0.00249 0.00733 0.01002 1.98366 A2 1.97364 0.00093 0.00249 0.00818 0.01002 1.98366 A3 1.84241 -0.00089 -0.00280 -0.00938 -0.01211 1.83030 A4 1.29919 0.00089 0.00280 0.00938 0.01211 1.31129 A5 1.97364 0.00093 0.00249 0.00818 0.01002 1.98366 A6 1.84241 -0.00089 -0.00280 -0.00938 -0.01211 1.83030 A7 1.29919 0.00089 0.00280 0.00938 0.01211 1.31129 A8 1.84241 -0.00107 -0.00280 -0.00937 -0.01211 1.83030 A9 1.29919 0.00107 0.00280 0.00937 0.01211 1.31129 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 -2.27160 -0.00247 -0.00743 -0.02544 -0.03354 -2.30514 D2 2.09440 -0.00025 -0.00000 -0.00065 0.00000 2.09440 D3 -2.09440 0.00025 0.00000 0.00065 0.00000 -2.09440 D4 -2.09440 -0.00012 0.00000 -0.00033 0.00000 -2.09440 D5 2.09440 0.00012 0.00000 0.00033 0.00000 2.09440 D6 2.09440 0.00012 0.00000 0.00033 0.00000 2.09440 D7 -2.09440 -0.00012 -0.00000 -0.00033 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.006578 0.000450 NO RMS Force 0.002896 0.000300 NO Maximum Displacement 0.062647 0.001800 NO RMS Displacement 0.018385 0.001200 NO Predicted change in Energy=-6.511578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.548241 0.475285 -0.299691 2 1 0 -1.015566 1.378149 -0.299691 3 1 0 -1.015566 -0.427579 -0.299691 4 6 0 -0.494297 0.475285 -0.022907 5 17 0 -0.494297 0.475285 1.994398 6 35 0 -0.494297 0.475285 -3.022837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805729 0.000000 3 H 1.805729 1.805729 0.000000 4 C 1.078654 1.078654 1.078654 0.000000 5 Cl 2.519866 2.519866 2.519866 2.017305 0.000000 6 Br 2.915890 2.915890 2.915890 2.999930 5.017235 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 1.042538 -0.895900 2 1 0 0.902864 -0.521269 -0.895900 3 1 0 -0.902864 -0.521269 -0.895900 4 6 0 0.000000 0.000000 -1.172684 5 17 0 0.000000 0.000000 -3.189989 6 35 0 0.000000 0.000000 1.827246 --------------------------------------------------------------------- Rotational constants (GHZ): 153.7896401 0.7921839 0.7921839 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 41.5250945965 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= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.68D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) = -68.1072532083 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.3680 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. 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 0.003719624 0.000000000 -0.000025075 2 1 -0.001859812 0.003221289 -0.000025075 3 1 -0.001859812 -0.003221289 -0.000025075 4 6 0.000000000 -0.000000000 0.006561841 5 17 0.000000000 0.000000000 -0.002325780 6 35 -0.000000000 -0.000000000 -0.004160834 ------------------------------------------------------------------- Cartesian Forces: Max 0.006561841 RMS 0.002441405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160834 RMS 0.001664630 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= -5.85D-04 DEPred=-6.51D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 8.4853D-01 2.7361D-01 Trust test= 8.98D-01 RLast= 9.12D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03927 0.04407 0.04453 0.06206 0.06427 Eigenvalues --- 0.08520 0.12146 0.12146 0.15989 0.16000 Eigenvalues --- 0.22061 0.38564 RFO step: Lambda=-5.31091750D-04 EMin= 3.92746029D-02 Quartic linear search produced a step of 0.03116. Iteration 1 RMS(Cart)= 0.02007296 RMS(Int)= 0.00007481 Iteration 2 RMS(Cart)= 0.00003564 RMS(Int)= 0.00006362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006362 ClnCor: largest displacement from symmetrization is 8.70D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03836 0.00360 -0.00088 0.00804 0.00714 2.04551 R2 2.03836 0.00360 -0.00088 0.00804 0.00714 2.04551 R3 2.03836 0.00360 -0.00088 0.00804 0.00714 2.04551 R4 3.81215 -0.00233 -0.00038 -0.00965 -0.01003 3.80212 R5 5.66905 0.00416 0.00183 0.08848 0.09031 5.75935 A1 1.98366 0.00020 0.00031 0.00767 0.00792 1.99158 A2 1.98366 0.00035 0.00031 0.00780 0.00792 1.99158 A3 1.83030 -0.00035 -0.00038 -0.00955 -0.00990 1.82040 A4 1.31129 0.00035 0.00038 0.00955 0.00990 1.32120 A5 1.98366 0.00035 0.00031 0.00780 0.00792 1.99158 A6 1.83030 -0.00035 -0.00038 -0.00955 -0.00990 1.82040 A7 1.31129 0.00035 0.00038 0.00955 0.00990 1.32120 A8 1.83030 -0.00041 -0.00038 -0.00955 -0.00990 1.82040 A9 1.31129 0.00041 0.00038 0.00955 0.00990 1.32120 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 -2.30514 -0.00098 -0.00105 -0.02666 -0.02789 -2.33304 D2 2.09440 -0.00010 0.00000 -0.00010 0.00000 2.09440 D3 -2.09440 0.00010 0.00000 0.00010 0.00000 -2.09440 D4 -2.09440 -0.00005 0.00000 -0.00005 0.00000 -2.09440 D5 2.09440 0.00005 0.00000 0.00005 0.00000 2.09440 D6 2.09440 0.00005 0.00000 0.00005 0.00000 2.09440 D7 -2.09440 -0.00005 0.00000 -0.00005 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.004161 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.082474 0.001800 NO RMS Displacement 0.020073 0.001200 NO Predicted change in Energy=-2.697819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.554595 0.475285 -0.286141 2 1 0 -1.018742 1.383652 -0.286141 3 1 0 -1.018742 -0.433082 -0.286141 4 6 0 -0.494297 0.475285 -0.018762 5 17 0 -0.494297 0.475285 1.993234 6 35 0 -0.494297 0.475285 -3.066481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.816734 0.000000 3 H 1.816734 1.816734 0.000000 4 C 1.082435 1.082435 1.082435 0.000000 5 Cl 2.509128 2.509128 2.509128 2.011996 0.000000 6 Br 2.971610 2.971610 2.971610 3.047719 5.059715 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 1.048892 -0.933742 2 1 0 0.908367 -0.524446 -0.933742 3 1 0 -0.908367 -0.524446 -0.933742 4 6 0 0.000000 0.000000 -1.201121 5 17 0 0.000000 0.000000 -3.213117 6 35 0 0.000000 0.000000 1.846598 --------------------------------------------------------------------- Rotational constants (GHZ): 151.9321074 0.7778410 0.7778410 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 41.3058498792 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= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.70D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) = -68.1076124805 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.3685 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. 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 0.000467840 0.000000000 -0.001008121 2 1 -0.000233920 0.000405161 -0.001008121 3 1 -0.000233920 -0.000405161 -0.001008121 4 6 0.000000000 -0.000000000 0.006551171 5 17 -0.000000000 -0.000000000 -0.001115000 6 35 -0.000000000 -0.000000000 -0.002411809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006551171 RMS 0.001726966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002411809 RMS 0.000670402 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= -3.59D-04 DEPred=-2.70D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 8.4853D-01 2.9946D-01 Trust test= 1.33D+00 RLast= 9.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02354 0.04281 0.04475 0.06261 0.06467 Eigenvalues --- 0.10400 0.12146 0.12146 0.16000 0.16064 Eigenvalues --- 0.21589 0.38271 RFO step: Lambda=-1.46539451D-04 EMin= 2.35394900D-02 Quartic linear search produced a step of 0.61351. Iteration 1 RMS(Cart)= 0.01897359 RMS(Int)= 0.00003721 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003721 ClnCor: largest displacement from symmetrization is 2.09D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04551 0.00070 0.00438 -0.00266 0.00176 2.04726 R2 2.04551 0.00070 0.00438 -0.00266 0.00176 2.04726 R3 2.04551 0.00070 0.00438 -0.00266 0.00176 2.04726 R4 3.80212 -0.00111 -0.00616 -0.00460 -0.01075 3.79137 R5 5.75935 0.00241 0.05540 0.04570 0.10111 5.86046 A1 1.99158 -0.00017 0.00486 -0.00428 0.00024 1.99181 A2 1.99158 -0.00031 0.00486 -0.00467 0.00024 1.99181 A3 1.82040 0.00032 -0.00608 0.00577 -0.00030 1.82010 A4 1.32120 -0.00032 0.00608 -0.00577 0.00030 1.32150 A5 1.99158 -0.00031 0.00486 -0.00467 0.00024 1.99181 A6 1.82040 0.00032 -0.00608 0.00577 -0.00030 1.82010 A7 1.32120 -0.00032 0.00608 -0.00577 0.00030 1.32150 A8 1.82040 0.00038 -0.00608 0.00579 -0.00030 1.82010 A9 1.32120 -0.00038 0.00608 -0.00579 0.00030 1.32150 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 -2.33304 0.00092 -0.01711 0.01626 -0.00085 -2.33389 D2 2.09440 0.00009 0.00000 0.00029 0.00000 2.09440 D3 -2.09440 -0.00009 0.00000 -0.00029 0.00000 -2.09440 D4 -2.09440 0.00004 0.00000 0.00014 0.00000 -2.09440 D5 2.09440 -0.00004 0.00000 -0.00014 0.00000 2.09440 D6 2.09440 -0.00004 0.00000 -0.00014 0.00000 2.09440 D7 -2.09440 0.00004 0.00000 0.00014 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002412 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.082540 0.001800 NO RMS Displacement 0.018975 0.001200 NO Predicted change in Energy=-1.209628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.555577 0.475285 -0.276231 2 1 0 -1.019234 1.384503 -0.276231 3 1 0 -1.019234 -0.433932 -0.276231 4 6 0 -0.494297 0.475285 -0.008937 5 17 0 -0.494297 0.475285 1.997368 6 35 0 -0.494297 0.475285 -3.110159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.818435 0.000000 3 H 1.818435 1.818435 0.000000 4 C 1.083366 1.083366 1.083366 0.000000 5 Cl 2.504294 2.504294 2.504294 2.006305 0.000000 6 Br 3.022149 3.022149 3.022149 3.101222 5.107527 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 1.049874 -0.966107 2 1 0 0.909218 -0.524937 -0.966107 3 1 0 -0.909218 -0.524937 -0.966107 4 6 0 0.000000 0.000000 -1.233401 5 17 0 0.000000 0.000000 -3.239706 6 35 0 0.000000 0.000000 1.867821 --------------------------------------------------------------------- Rotational constants (GHZ): 151.6479003 0.7622520 0.7622520 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 41.1010288005 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= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.70D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) = -68.1077947266 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.3687 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. 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 -0.000208934 -0.000000000 -0.001489306 2 1 0.000104467 -0.000180942 -0.001489306 3 1 0.000104467 0.000180942 -0.001489306 4 6 0.000000000 -0.000000000 0.006724449 5 17 0.000000000 -0.000000000 -0.001274192 6 35 0.000000000 -0.000000000 -0.000982338 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724449 RMS 0.001741516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600790 RMS 0.000593113 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= -1.82D-04 DEPred=-1.21D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0519D-01 Trust test= 1.51D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.01319 0.04286 0.04477 0.06262 0.06469 Eigenvalues --- 0.12111 0.12146 0.12146 0.16000 0.16169 Eigenvalues --- 0.21246 0.38122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.72620588D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94441 -0.94441 Iteration 1 RMS(Cart)= 0.01620957 RMS(Int)= 0.00003112 Iteration 2 RMS(Cart)= 0.00001710 RMS(Int)= 0.00002516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002516 ClnCor: largest displacement from symmetrization is 3.10D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04726 0.00016 0.00166 -0.00002 0.00165 2.04891 R2 2.04726 0.00016 0.00166 -0.00002 0.00165 2.04891 R3 2.04726 0.00016 0.00166 -0.00002 0.00165 2.04891 R4 3.79137 -0.00127 -0.01016 -0.00676 -0.01692 3.77445 R5 5.86046 0.00098 0.09549 -0.00038 0.09511 5.95557 A1 1.99181 -0.00030 0.00022 -0.00518 -0.00506 1.98675 A2 1.99181 -0.00054 0.00022 -0.00524 -0.00506 1.98675 A3 1.82010 0.00056 -0.00028 0.00665 0.00637 1.82647 A4 1.32150 -0.00056 0.00028 -0.00665 -0.00637 1.31512 A5 1.99181 -0.00054 0.00022 -0.00524 -0.00506 1.98675 A6 1.82010 0.00056 -0.00028 0.00665 0.00637 1.82647 A7 1.32150 -0.00056 0.00028 -0.00665 -0.00637 1.31512 A8 1.82010 0.00066 -0.00028 0.00664 0.00637 1.82647 A9 1.32150 -0.00066 0.00028 -0.00664 -0.00637 1.31512 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 -2.33389 0.00160 -0.00081 0.01885 0.01800 -2.31589 D2 2.09440 0.00015 -0.00000 0.00005 0.00000 2.09440 D3 -2.09440 -0.00015 0.00000 -0.00005 0.00000 -2.09440 D4 -2.09440 0.00008 0.00000 0.00002 0.00000 -2.09440 D5 2.09440 -0.00008 -0.00000 -0.00002 0.00000 2.09440 D6 2.09440 -0.00008 -0.00000 -0.00002 0.00000 2.09440 D7 -2.09440 0.00008 0.00000 0.00002 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001601 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.069917 0.001800 NO RMS Displacement 0.016208 0.001200 NO Predicted change in Energy=-8.700106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.554697 0.475285 -0.269805 2 1 0 -1.018794 1.383740 -0.269805 3 1 0 -1.018793 -0.433170 -0.269805 4 6 0 -0.494297 0.475285 0.004393 5 17 0 -0.494297 0.475285 2.001745 6 35 0 -0.494297 0.475285 -3.147158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.816911 0.000000 3 H 1.816911 1.816911 0.000000 4 C 1.084238 1.084238 1.084238 0.000000 5 Cl 2.502065 2.502065 2.502065 1.997352 0.000000 6 Br 3.062604 3.062604 3.062604 3.151551 5.148903 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 1.048994 -0.990914 2 1 0 0.908455 -0.524497 -0.990914 3 1 0 -0.908455 -0.524497 -0.990914 4 6 0 0.000000 0.000000 -1.265113 5 17 0 0.000000 0.000000 -3.262465 6 35 0 0.000000 0.000000 1.886438 --------------------------------------------------------------------- Rotational constants (GHZ): 151.9025030 0.7490011 0.7490011 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 40.9444778210 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= 1.69D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) = -68.1079247669 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.3688 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 -0.000527485 -0.000000000 -0.001356889 2 1 0.000263743 -0.000456815 -0.001356889 3 1 0.000263743 0.000456815 -0.001356889 4 6 0.000000000 -0.000000000 0.005708031 5 17 0.000000000 0.000000000 -0.001585287 6 35 -0.000000000 -0.000000000 -0.000052078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005708031 RMS 0.001517593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585287 RMS 0.000578904 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= -1.30D-04 DEPred=-8.70D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 8.4853D-01 2.9977D-01 Trust test= 1.49D+00 RLast= 9.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00848 0.04230 0.04434 0.06228 0.06443 Eigenvalues --- 0.09628 0.12146 0.12146 0.16000 0.16028 Eigenvalues --- 0.21504 0.40406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.54843103D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11632 -2.00000 0.88368 Iteration 1 RMS(Cart)= 0.01805922 RMS(Int)= 0.00024879 Iteration 2 RMS(Cart)= 0.00012037 RMS(Int)= 0.00021475 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021475 ClnCor: largest displacement from symmetrization is 8.64D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04891 -0.00017 0.00029 0.00164 0.00194 2.05085 R2 2.04891 -0.00017 0.00029 0.00164 0.00194 2.05085 R3 2.04891 -0.00017 0.00029 0.00164 0.00194 2.05085 R4 3.77445 -0.00159 -0.00938 -0.02801 -0.03740 3.73705 R5 5.95557 0.00005 0.01683 0.09874 0.11556 6.07113 A1 1.98675 -0.00030 -0.00586 -0.00778 -0.01428 1.97247 A2 1.98675 -0.00054 -0.00586 -0.00802 -0.01428 1.97247 A3 1.82647 0.00054 0.00738 0.00988 0.01732 1.84379 A4 1.31512 -0.00054 -0.00738 -0.00988 -0.01732 1.29780 A5 1.98675 -0.00054 -0.00586 -0.00802 -0.01428 1.97247 A6 1.82647 0.00054 0.00738 0.00988 0.01732 1.84379 A7 1.31512 -0.00054 -0.00738 -0.00988 -0.01732 1.29780 A8 1.82647 0.00064 0.00738 0.00992 0.01732 1.84379 A9 1.31512 -0.00064 -0.00738 -0.00992 -0.01732 1.29780 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 -2.31589 0.00154 0.02085 0.02775 0.04808 -2.26780 D2 2.09440 0.00015 0.00000 0.00017 0.00000 2.09440 D3 -2.09440 -0.00015 -0.00000 -0.00017 0.00000 -2.09440 D4 -2.09440 0.00007 -0.00000 0.00009 0.00000 -2.09440 D5 2.09440 -0.00007 0.00000 -0.00009 0.00000 2.09440 D6 2.09440 -0.00007 0.00000 -0.00009 0.00000 2.09440 D7 -2.09440 0.00007 -0.00000 0.00009 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.072677 0.001800 NO RMS Displacement 0.018073 0.001200 NO Predicted change in Energy=-6.005176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.550779 0.475285 -0.265519 2 1 0 -1.016834 1.380347 -0.265519 3 1 0 -1.016834 -0.429777 -0.265519 4 6 0 -0.494297 0.475285 0.027088 5 17 0 -0.494297 0.475285 2.004650 6 35 0 -0.494297 0.475285 -3.185617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.810123 0.000000 3 H 1.810123 1.810123 0.000000 4 C 1.085265 1.085265 1.085265 0.000000 5 Cl 2.499170 2.499170 2.499170 1.977562 0.000000 6 Br 3.101476 3.101476 3.101476 3.212705 5.190267 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 1.045075 -1.014015 2 1 0 0.905062 -0.522538 -1.014015 3 1 0 -0.905062 -0.522538 -1.014015 4 6 0 0.000000 0.000000 -1.306622 5 17 0 0.000000 0.000000 -3.284184 6 35 0 0.000000 0.000000 1.906083 --------------------------------------------------------------------- Rotational constants (GHZ): 153.0437704 0.7356960 0.7356960 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 40.8360896726 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= 1.67D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) = -68.1080567984 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.3687 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 -0.000451960 -0.000000000 -0.000492132 2 1 0.000225980 -0.000391409 -0.000492132 3 1 0.000225980 0.000391409 -0.000492132 4 6 0.000000000 -0.000000000 0.002222867 5 17 -0.000000000 0.000000000 -0.001340551 6 35 0.000000000 -0.000000000 0.000594082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222867 RMS 0.000684370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340551 RMS 0.000379081 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= -1.32D-04 DEPred=-6.01D-05 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.4853D-01 4.1882D-01 Trust test= 2.20D+00 RLast= 1.40D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00825 0.04041 0.04313 0.06130 0.06151 Eigenvalues --- 0.06370 0.12146 0.12146 0.15923 0.16000 Eigenvalues --- 0.20914 0.42253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-3.30978615D-05. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.87475 -1.93147 1.05672 0.00000 Iteration 1 RMS(Cart)= 0.00439376 RMS(Int)= 0.00004130 Iteration 2 RMS(Cart)= 0.00002591 RMS(Int)= 0.00003153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 ClnCor: largest displacement from symmetrization is 3.09D-05 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05085 -0.00030 -0.00004 -0.00019 -0.00023 2.05062 R2 2.05085 -0.00030 -0.00004 -0.00019 -0.00023 2.05062 R3 2.05085 -0.00030 -0.00004 -0.00019 -0.00023 2.05062 R4 3.73705 -0.00134 -0.01483 -0.00382 -0.01865 3.71840 R5 6.07113 -0.00059 0.00059 -0.00059 -0.00000 6.07113 A1 1.97247 -0.00014 -0.00715 0.00027 -0.00699 1.96548 A2 1.97247 -0.00024 -0.00715 0.00020 -0.00699 1.96548 A3 1.84379 0.00023 0.00842 -0.00027 0.00816 1.85195 A4 1.29780 -0.00023 -0.00842 0.00027 -0.00816 1.28964 A5 1.97247 -0.00024 -0.00715 0.00020 -0.00699 1.96548 A6 1.84379 0.00023 0.00842 -0.00027 0.00816 1.85195 A7 1.29780 -0.00023 -0.00842 0.00027 -0.00816 1.28964 A8 1.84379 0.00027 0.00842 -0.00025 0.00816 1.85195 A9 1.29780 -0.00027 -0.00842 0.00025 -0.00816 1.28964 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 -2.26780 0.00062 0.02304 -0.00075 0.02220 -2.24560 D2 2.09440 0.00006 -0.00000 0.00005 0.00000 2.09440 D3 -2.09440 -0.00006 0.00000 -0.00005 -0.00000 -2.09440 D4 -2.09440 0.00003 0.00000 0.00002 0.00000 -2.09440 D5 2.09440 -0.00003 0.00000 -0.00002 0.00000 2.09440 D6 2.09440 -0.00003 0.00000 -0.00002 -0.00000 2.09440 D7 -2.09440 0.00003 0.00000 0.00002 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.011131 0.001800 NO RMS Displacement 0.004402 0.001200 NO Predicted change in Energy=-5.886167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.548238 0.475285 -0.268115 2 1 0 -1.015564 1.378147 -0.268115 3 1 0 -1.015564 -0.427577 -0.268115 4 6 0 -0.494297 0.475285 0.032976 5 17 0 -0.494297 0.475285 2.000669 6 35 0 -0.494297 0.475285 -3.179726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805724 0.000000 3 H 1.805724 1.805724 0.000000 4 C 1.085143 1.085143 1.085143 0.000000 5 Cl 2.496850 2.496850 2.496850 1.967693 0.000000 6 Br 3.092630 3.092630 3.092630 3.212702 5.180395 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 1.042535 -1.008697 2 1 0 0.902862 -0.521267 -1.008697 3 1 0 -0.902862 -0.521267 -1.008697 4 6 0 0.000000 0.000000 -1.309788 5 17 0 0.000000 0.000000 -3.277481 6 35 0 0.000000 0.000000 1.902914 --------------------------------------------------------------------- Rotational constants (GHZ): 153.7905055 0.7382989 0.7382989 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 40.9194919103 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= 1.65D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) 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) = -68.1080901334 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.3686 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 -0.000029285 -0.000000000 -0.000068784 2 1 0.000014643 -0.000025362 -0.000068784 3 1 0.000014643 0.000025362 -0.000068784 4 6 0.000000000 -0.000000000 0.000301712 5 17 -0.000000000 0.000000000 -0.000401902 6 35 -0.000000000 -0.000000000 0.000306543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401902 RMS 0.000142066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401902 RMS 0.000108244 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= -3.33D-05 DEPred=-5.89D-06 R= 5.66D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 8.4853D-01 1.1173D-01 Trust test= 5.66D+00 RLast= 3.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01060 0.03070 0.04256 0.04330 0.06082 Eigenvalues --- 0.06334 0.12146 0.12146 0.15686 0.16000 Eigenvalues --- 0.17010 0.41928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-7.18697686D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.37895 -0.49922 -0.00555 0.12583 0.00000 Iteration 1 RMS(Cart)= 0.00498602 RMS(Int)= 0.00005581 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005581 ClnCor: largest displacement from symmetrization is 9.47D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05062 -0.00001 -0.00053 0.00038 -0.00015 2.05047 R2 2.05062 -0.00001 -0.00053 0.00038 -0.00015 2.05047 R3 2.05062 -0.00001 -0.00053 0.00038 -0.00015 2.05047 R4 3.71840 -0.00040 -0.00044 -0.00014 -0.00058 3.71782 R5 6.07113 -0.00031 -0.02587 -0.00002 -0.02589 6.04524 A1 1.96548 -0.00002 -0.00029 -0.00001 -0.00015 1.96533 A2 1.96548 -0.00003 -0.00029 0.00003 -0.00015 1.96533 A3 1.85195 0.00003 0.00021 -0.00002 0.00017 1.85212 A4 1.28964 -0.00003 -0.00021 0.00002 -0.00017 1.28947 A5 1.96548 -0.00003 -0.00029 0.00003 -0.00015 1.96533 A6 1.85195 0.00003 0.00021 -0.00002 0.00017 1.85212 A7 1.28964 -0.00003 -0.00021 0.00002 -0.00017 1.28947 A8 1.85195 0.00003 0.00021 -0.00002 0.00017 1.85212 A9 1.28964 -0.00003 -0.00021 0.00002 -0.00017 1.28947 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 -2.24560 0.00008 0.00037 -0.00004 0.00047 -2.24513 D2 2.09440 0.00001 0.00000 -0.00002 0.00000 2.09440 D3 -2.09440 -0.00001 0.00000 0.00002 0.00000 -2.09440 D4 -2.09440 0.00000 0.00000 -0.00001 0.00000 -2.09440 D5 2.09440 -0.00000 0.00000 0.00001 0.00000 2.09440 D6 2.09440 -0.00000 0.00000 0.00001 0.00000 2.09440 D7 -2.09440 0.00000 -0.00000 -0.00001 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.021822 0.001800 NO RMS Displacement 0.004986 0.001200 NO Predicted change in Energy=-3.056740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.548110 0.475285 -0.270425 2 1 0 -1.015500 1.378036 -0.270425 3 1 0 -1.015500 -0.427465 -0.270425 4 6 0 -0.494297 0.475285 0.030823 5 17 0 -0.494297 0.475285 1.998210 6 35 0 -0.494297 0.475285 -3.168179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805501 0.000000 3 H 1.805501 1.805501 0.000000 4 C 1.085063 1.085063 1.085063 0.000000 5 Cl 2.496662 2.496662 2.496662 1.967388 0.000000 6 Br 3.079543 3.079543 3.079543 3.199002 5.166389 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 1.042406 -1.000772 2 1 0 0.902750 -0.521203 -1.000772 3 1 0 -0.902750 -0.521203 -1.000772 4 6 0 0.000000 0.000000 -1.302020 5 17 0 0.000000 0.000000 -3.269407 6 35 0 0.000000 0.000000 1.896982 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8284625 0.7425311 0.7425311 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 40.9808052006 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= 1.65D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) = -68.1080945211 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.3685 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 0.000010520 0.000000000 -0.000024621 2 1 -0.000005260 0.000009111 -0.000024621 3 1 -0.000005260 -0.000009111 -0.000024621 4 6 0.000000000 -0.000000000 0.000134208 5 17 -0.000000000 0.000000000 -0.000075871 6 35 0.000000000 -0.000000000 0.000015526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134208 RMS 0.000038122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075871 RMS 0.000018570 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 4 5 6 7 8 9 10 11 DE= -4.39D-06 DEPred=-3.06D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7722D-02 Trust test= 1.44D+00 RLast= 2.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00824 0.03174 0.04254 0.04343 0.06081 Eigenvalues --- 0.06333 0.12146 0.12146 0.15669 0.16000 Eigenvalues --- 0.16958 0.41204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.45219880D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.99011 0.06840 -0.05851 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00022967 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000260 ClnCor: largest displacement from symmetrization is 6.06D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05047 0.00002 -0.00001 0.00008 0.00007 2.05054 R2 2.05047 0.00002 -0.00001 0.00008 0.00007 2.05054 R3 2.05047 0.00002 -0.00001 0.00008 0.00007 2.05054 R4 3.71782 -0.00008 -0.00109 -0.00013 -0.00121 3.71661 R5 6.04524 -0.00002 0.00026 -0.00000 0.00026 6.04549 A1 1.96533 -0.00000 -0.00041 0.00002 -0.00040 1.96494 A2 1.96533 -0.00001 -0.00041 0.00002 -0.00040 1.96494 A3 1.85212 0.00001 0.00048 -0.00002 0.00046 1.85258 A4 1.28947 -0.00001 -0.00048 0.00002 -0.00046 1.28901 A5 1.96533 -0.00001 -0.00041 0.00002 -0.00040 1.96494 A6 1.85212 0.00001 0.00048 -0.00002 0.00046 1.85258 A7 1.28947 -0.00001 -0.00048 0.00002 -0.00046 1.28901 A8 1.85212 0.00001 0.00048 -0.00002 0.00046 1.85258 A9 1.28947 -0.00001 -0.00048 0.00002 -0.00046 1.28901 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 -2.24513 0.00002 0.00129 -0.00005 0.00124 -2.24390 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 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-7.232702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0851 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0851 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0851 -DE/DX = 0.0 ! ! R4 R(4,5) 1.9674 -DE/DX = -0.0001 ! ! R5 R(4,6) 3.199 -DE/DX = 0.0 ! ! A1 A(1,4,2) 112.6053 -DE/DX = 0.0 ! ! A2 A(1,4,3) 112.6053 -DE/DX = 0.0 ! ! A3 A(1,4,5) 106.1189 -DE/DX = 0.0 ! ! A4 A(1,4,6) 73.8811 -DE/DX = 0.0 ! ! A5 A(2,4,3) 112.6053 -DE/DX = 0.0 ! ! A6 A(2,4,5) 106.1189 -DE/DX = 0.0 ! ! A7 A(2,4,6) 73.8811 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.1189 -DE/DX = 0.0 ! ! A9 A(3,4,6) 73.8811 -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) -128.6367 -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 0.548110 0.475285 -0.270425 2 1 0 -1.015500 1.378036 -0.270425 3 1 0 -1.015500 -0.427465 -0.270425 4 6 0 -0.494297 0.475285 0.030823 5 17 0 -0.494297 0.475285 1.998210 6 35 0 -0.494297 0.475285 -3.168179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805501 0.000000 3 H 1.805501 1.805501 0.000000 4 C 1.085063 1.085063 1.085063 0.000000 5 Cl 2.496662 2.496662 2.496662 1.967388 0.000000 6 Br 3.079543 3.079543 3.079543 3.199002 5.166389 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 1.042406 -1.000772 2 1 0 0.902750 -0.521203 -1.000772 3 1 0 -0.902750 -0.521203 -1.000772 4 6 0 0.000000 0.000000 -1.302020 5 17 0 0.000000 0.000000 -3.269407 6 35 0 0.000000 0.000000 1.896982 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8284625 0.7425311 0.7425311 ********************************************************************** 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) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.09462 -0.66897 -0.53368 -0.44376 -0.29713 Alpha occ. eigenvalues -- -0.29713 -0.23835 -0.15679 -0.15679 -0.02548 Alpha occ. eigenvalues -- -0.02227 -0.02227 Alpha virt. eigenvalues -- 0.14121 0.28117 0.33453 0.33453 0.41614 Alpha virt. eigenvalues -- 0.41614 0.51906 0.75460 0.75460 0.80091 Alpha virt. eigenvalues -- 0.86606 0.86606 0.87105 1.06865 1.19386 Alpha virt. eigenvalues -- 1.25602 1.25602 6.96730 17.51511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.449681 -0.016667 -0.016667 0.350543 -0.037853 0.004746 2 H -0.016667 0.449681 -0.016667 0.350543 -0.037853 0.004746 3 H -0.016667 -0.016667 0.449681 0.350543 -0.037853 0.004746 4 C 0.350543 0.350543 0.350543 5.410271 0.143139 0.034908 5 Cl -0.037853 -0.037853 -0.037853 0.143139 7.256815 0.001611 6 Br 0.004746 0.004746 0.004746 0.034908 0.001611 7.819947 Mulliken charges: 1 1 H 0.266218 2 H 0.266218 3 H 0.266218 4 C -0.639947 5 Cl -0.288004 6 Br -0.870702 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.158707 5 Cl -0.288004 6 Br -0.870702 Electronic spatial extent (au): = 525.1585 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3156 Tot= 3.3156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5921 YY= -37.5921 ZZ= -71.8438 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4172 YY= 11.4172 ZZ= -22.8344 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0176 ZZZ= 80.6804 XYY= 0.0000 XXY= -1.0176 XXZ= 15.2164 XZZ= -0.0000 YZZ= 0.0000 YYZ= 15.2164 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.5101 YYYY= -54.5101 ZZZZ= -1543.0566 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -1.0292 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -18.1700 XXZZ= -230.1542 YYZZ= -230.1542 XXYZ= 1.0292 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 4.098080520064D+01 E-N=-2.349139243620D+02 KE= 4.976830374254D+01 Symmetry A' KE= 4.480120035261D+01 Symmetry A" KE= 4.967103389936D+00 1\1\GINC-COMPUTE-0-29\FOpt\RB3LYP\LANL2DZ\C1H3Br1Cl1(1-)\KATHY\27-Aug- 2020\0\\# opt freq b3lyp/lanl2dz geom=connectivity\\Title Card Require d\\-1,1\H,0.5481097769,0.4752851633,-0.2704252475\H,-1.0154997616,1.37 80355447,-0.2704252475\H,-1.0154997559,-0.427465228,-0.2704252475\C,-0 .4942965802,0.47528516,0.0308229011\Cl,-0.4942965802,0.47528516,1.9982 104844\Br,-0.4942965802,0.47528516,-3.1681786509\\Version=ES64L-G16Rev A.03\State=1-A1\HF=-68.1080945\RMSD=8.336e-09\RMSF=3.812e-05\Dipole=0. ,0.,1.3044403\Quadrupole=8.4884246,8.4884246,-16.9768492,0.,0.,0.\PG=C 03V [C3(Cl1C1Br1),3SGV(H1)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 27 20:05:24 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: "greact.chk" ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.5481097769,0.4752851633,-0.2704252475 H,0,-1.0154997616,1.3780355447,-0.2704252475 H,0,-1.0154997559,-0.427465228,-0.2704252475 C,0,-0.4942965802,0.47528516,0.0308229011 Cl,0,-0.4942965802,0.47528516,1.9982104844 Br,0,-0.4942965802,0.47528516,-3.1681786509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0851 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.9674 calculate D2E/DX2 analytically ! ! R5 R(4,6) 3.199 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 112.6053 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 112.6053 calculate D2E/DX2 analytically ! ! A3 A(1,4,5) 106.1189 calculate D2E/DX2 analytically ! ! A4 A(1,4,6) 73.8811 calculate D2E/DX2 analytically ! ! A5 A(2,4,3) 112.6053 calculate D2E/DX2 analytically ! ! A6 A(2,4,5) 106.1189 calculate D2E/DX2 analytically ! ! A7 A(2,4,6) 73.8811 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.1189 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 73.8811 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) -128.6367 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 0.548110 0.475285 -0.270425 2 1 0 -1.015500 1.378036 -0.270425 3 1 0 -1.015500 -0.427465 -0.270425 4 6 0 -0.494297 0.475285 0.030823 5 17 0 -0.494297 0.475285 1.998210 6 35 0 -0.494297 0.475285 -3.168179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805501 0.000000 3 H 1.805501 1.805501 0.000000 4 C 1.085063 1.085063 1.085063 0.000000 5 Cl 2.496662 2.496662 2.496662 1.967388 0.000000 6 Br 3.079543 3.079543 3.079543 3.199002 5.166389 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 1.042406 -1.000772 2 1 0 0.902750 -0.521203 -1.000772 3 1 0 -0.902750 -0.521203 -1.000772 4 6 0 0.000000 0.000000 -1.302020 5 17 0 0.000000 0.000000 -3.269407 6 35 0 0.000000 0.000000 1.896982 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8284625 0.7425311 0.7425311 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 40.9808052006 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= 1.65D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "greact.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) 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) = -68.1080945211 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.3685 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= 780. 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= 1.26D+02 1.01D+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= 6.79D+00 9.42D-01. 15 vectors produced by pass 2 Test12= 1.52D-15 6.67D-09 XBig12= 5.51D-02 7.83D-02. 15 vectors produced by pass 3 Test12= 1.52D-15 6.67D-09 XBig12= 8.50D-05 2.79D-03. 15 vectors produced by pass 4 Test12= 1.52D-15 6.67D-09 XBig12= 2.93D-08 5.98D-05. 4 vectors produced by pass 5 Test12= 1.52D-15 6.67D-09 XBig12= 1.40D-11 1.38D-06. 1 vectors produced by pass 6 Test12= 1.52D-15 6.67D-09 XBig12= 6.01D-15 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 80 with 15 vectors. Isotropic polarizability for W= 0.000000 35.65 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) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.09462 -0.66897 -0.53368 -0.44376 -0.29713 Alpha occ. eigenvalues -- -0.29713 -0.23835 -0.15679 -0.15679 -0.02548 Alpha occ. eigenvalues -- -0.02227 -0.02227 Alpha virt. eigenvalues -- 0.14121 0.28117 0.33453 0.33453 0.41614 Alpha virt. eigenvalues -- 0.41614 0.51906 0.75460 0.75460 0.80091 Alpha virt. eigenvalues -- 0.86606 0.86606 0.87105 1.06865 1.19386 Alpha virt. eigenvalues -- 1.25602 1.25602 6.96730 17.51511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.449681 -0.016667 -0.016667 0.350543 -0.037853 0.004746 2 H -0.016667 0.449681 -0.016667 0.350543 -0.037853 0.004746 3 H -0.016667 -0.016667 0.449681 0.350543 -0.037853 0.004746 4 C 0.350543 0.350543 0.350543 5.410271 0.143139 0.034908 5 Cl -0.037853 -0.037853 -0.037853 0.143139 7.256815 0.001611 6 Br 0.004746 0.004746 0.004746 0.034908 0.001611 7.819947 Mulliken charges: 1 1 H 0.266218 2 H 0.266218 3 H 0.266218 4 C -0.639947 5 Cl -0.288004 6 Br -0.870702 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.158707 5 Cl -0.288004 6 Br -0.870702 APT charges: 1 1 H 0.014897 2 H 0.014896 3 H 0.014896 4 C 0.733196 5 Cl -0.784670 6 Br -0.993214 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C 0.777886 5 Cl -0.784670 6 Br -0.993214 Electronic spatial extent (au): = 525.1585 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.3156 Tot= 3.3156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5921 YY= -37.5921 ZZ= -71.8438 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4172 YY= 11.4172 ZZ= -22.8344 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.0176 ZZZ= 80.6804 XYY= 0.0000 XXY= -1.0176 XXZ= 15.2164 XZZ= -0.0000 YZZ= 0.0000 YYZ= 15.2164 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.5101 YYYY= -54.5101 ZZZZ= -1543.0566 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -1.0292 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.1700 XXZZ= -230.1542 YYZZ= -230.1542 XXYZ= 1.0292 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 4.098080520064D+01 E-N=-2.349139246813D+02 KE= 4.976830391782D+01 Symmetry A' KE= 4.480120046885D+01 Symmetry A" KE= 4.967103448963D+00 Exact polarizability: 12.131 -0.000 12.131 0.000 0.000 82.689 Approx polarizability: 14.091 -0.000 14.091 -0.000 0.000 107.842 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 --- -8.0966 -0.0081 -0.0003 0.0064 2.1123 2.1149 Low frequencies --- 88.9046 88.9048 95.9796 Diagonal vibrational polarizability: 25.7214577 25.7212157 108.1368904 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 E E A1 Frequencies -- 88.9045 88.9048 95.9796 Red. masses -- 3.2941 3.2941 14.8819 Frc consts -- 0.0153 0.0153 0.0808 IR Inten -- 7.4619 7.4619 20.6944 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.00 0.00 0.00 0.49 -0.29 -0.00 0.01 0.42 2 1 0.49 -0.01 -0.25 -0.01 0.48 0.14 0.01 -0.00 0.42 3 1 0.49 0.01 0.25 0.01 0.48 0.14 -0.01 -0.00 0.42 4 6 0.41 -0.00 0.00 0.00 0.41 0.00 -0.00 -0.00 0.47 5 17 -0.11 0.00 0.00 -0.00 -0.11 0.00 0.00 0.00 0.41 6 35 -0.03 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.27 4 5 6 A1 E E Frequencies -- 457.2621 926.5851 926.5853 Red. masses -- 9.9638 1.1281 1.1281 Frc consts -- 1.2275 0.5706 0.5706 IR Inten -- 367.0659 0.8631 0.8630 Atom AN X Y Z X Y Z X Y Z 1 1 -0.00 0.11 0.34 -0.18 0.00 -0.00 -0.00 -0.12 0.78 2 1 0.09 -0.05 0.34 -0.13 -0.03 0.68 -0.03 -0.16 -0.39 3 1 -0.09 -0.05 0.34 -0.13 0.03 -0.68 0.03 -0.16 -0.39 4 6 -0.00 0.00 0.73 0.10 -0.00 0.00 0.00 0.10 -0.00 5 17 0.00 -0.00 -0.30 -0.02 0.00 -0.00 -0.00 -0.02 0.00 6 35 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 9 A1 E E Frequencies -- 1274.3694 1459.8905 1459.8905 Red. masses -- 1.0915 1.0724 1.0724 Frc consts -- 1.0444 1.3466 1.3466 IR Inten -- 26.0029 21.0492 21.0492 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.15 0.55 0.77 0.00 -0.00 0.00 -0.11 0.23 2 1 -0.13 0.08 0.55 0.11 0.38 0.20 0.38 0.55 -0.12 3 1 0.13 0.08 0.55 0.11 -0.38 -0.20 -0.38 0.55 -0.12 4 6 -0.00 -0.00 -0.08 -0.08 0.00 -0.00 -0.00 -0.08 0.00 5 17 -0.00 0.00 -0.02 -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 10 11 12 A1 E E Frequencies -- 3147.5299 3308.0385 3308.0385 Red. masses -- 1.0217 1.1116 1.1116 Frc consts -- 5.9634 7.1670 7.1670 IR Inten -- 2.8248 9.1963 9.1961 Atom AN X Y Z X Y Z X Y Z 1 1 -0.00 0.56 0.14 -0.02 -0.00 -0.00 -0.00 0.78 0.21 2 1 0.49 -0.28 0.14 0.58 -0.35 0.18 -0.35 0.18 -0.10 3 1 -0.49 -0.28 0.14 0.58 0.35 -0.18 0.35 0.18 -0.11 4 6 -0.00 0.00 -0.04 -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 -- 11.732172430.525922430.52592 X 0.00000 0.80666 -0.59101 Y 0.00000 0.59101 0.80666 Z 1.00000 -0.00000 -0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.38260 0.03564 0.03564 Rotational constants (GHZ): 153.82846 0.74253 0.74253 Zero-point vibrational energy 98943.0 (Joules/Mol) 23.64795 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.91 127.91 138.09 657.90 1333.15 (Kelvin) 1333.15 1833.53 2100.46 2100.46 4528.59 4759.53 4759.53 Zero-point correction= 0.037685 (Hartree/Particle) Thermal correction to Energy= 0.043152 Thermal correction to Enthalpy= 0.044096 Thermal correction to Gibbs Free Energy= 0.007977 Sum of electronic and zero-point Energies= -68.070409 Sum of electronic and thermal Energies= -68.064943 Sum of electronic and thermal Enthalpies= -68.063998 Sum of electronic and thermal Free Energies= -68.100118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 27.078 14.436 76.019 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.475 Rotational 0.889 2.981 23.558 Vibrational 25.301 8.474 11.986 Vibration 1 0.602 1.957 3.684 Vibration 2 0.602 1.957 3.684 Vibration 3 0.603 1.952 3.534 Vibration 4 0.815 1.345 0.774 Q Log10(Q) Ln(Q) Total Bot 0.214250D-03 -3.669078 -8.448365 Total V=0 0.462368D+14 13.664987 31.464796 Vib (Bot) 0.118555D-15 -15.926079 -36.671152 Vib (Bot) 1 0.231309D+01 0.364192 0.838582 Vib (Bot) 2 0.231308D+01 0.364190 0.838579 Vib (Bot) 3 0.213987D+01 0.330387 0.760745 Vib (Bot) 4 0.372811D+00 -0.428511 -0.986683 Vib (V=0) 0.255851D+02 1.407986 3.242009 Vib (V=0) 1 0.286651D+01 0.457353 1.053095 Vib (V=0) 2 0.286650D+01 0.457352 1.053093 Vib (V=0) 3 0.269751D+01 0.430963 0.992329 Vib (V=0) 4 0.112369D+01 0.050646 0.116617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.575290D+08 7.759887 17.867800 Rotational 0.314133D+05 4.497114 10.354987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010519 0.000000000 -0.000024618 2 1 -0.000005259 0.000009110 -0.000024618 3 1 -0.000005259 -0.000009110 -0.000024618 4 6 0.000000000 0.000000000 0.000134201 5 17 -0.000000000 0.000000000 -0.000075871 6 35 -0.000000000 0.000000000 0.000015525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134201 RMS 0.000038121 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075871 RMS 0.000018569 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 --- 0.00706 0.00724 0.00834 0.02794 0.03215 Eigenvalues --- 0.03636 0.09462 0.09636 0.13367 0.37244 Eigenvalues --- 0.37564 0.37566 Angle between quadratic step and forces= 38.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022102 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 4.72D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05047 0.00002 0.00000 0.00007 0.00007 2.05055 R2 2.05047 0.00002 0.00000 0.00007 0.00007 2.05055 R3 2.05047 0.00002 0.00000 0.00007 0.00007 2.05055 R4 3.71782 -0.00008 0.00000 -0.00122 -0.00122 3.71661 R5 6.04524 -0.00002 0.00000 0.00027 0.00027 6.04550 A1 1.96533 -0.00000 0.00000 -0.00038 -0.00038 1.96496 A2 1.96533 -0.00001 0.00000 -0.00038 -0.00038 1.96496 A3 1.85212 0.00001 0.00000 0.00043 0.00043 1.85256 A4 1.28947 -0.00001 0.00000 -0.00043 -0.00043 1.28904 A5 1.96533 -0.00001 0.00000 -0.00038 -0.00038 1.96496 A6 1.85212 0.00001 0.00000 0.00043 0.00043 1.85256 A7 1.28947 -0.00001 0.00000 -0.00043 -0.00043 1.28904 A8 1.85212 0.00001 0.00000 0.00043 0.00043 1.85256 A9 1.28947 -0.00001 0.00000 -0.00043 -0.00043 1.28904 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 -2.24513 0.00002 0.00000 0.00117 0.00117 -2.24396 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 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-7.353667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0851 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0851 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0851 -DE/DX = 0.0 ! ! R4 R(4,5) 1.9674 -DE/DX = -0.0001 ! ! R5 R(4,6) 3.199 -DE/DX = 0.0 ! ! A1 A(1,4,2) 112.6053 -DE/DX = 0.0 ! ! A2 A(1,4,3) 112.6053 -DE/DX = 0.0 ! ! A3 A(1,4,5) 106.1189 -DE/DX = 0.0 ! ! A4 A(1,4,6) 73.8811 -DE/DX = 0.0 ! ! A5 A(2,4,3) 112.6053 -DE/DX = 0.0 ! ! A6 A(2,4,5) 106.1189 -DE/DX = 0.0 ! ! A7 A(2,4,6) 73.8811 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.1189 -DE/DX = 0.0 ! ! A9 A(3,4,6) 73.8811 -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) -128.6367 -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 0.130444D+01 0.331556D+01 0.110595D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.130444D+01 0.331556D+01 0.110595D+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 0.356502D+02 0.528282D+01 0.587793D+01 aniso 0.705588D+02 0.104557D+02 0.116336D+02 xx 0.121307D+02 0.179758D+01 0.200007D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.121306D+02 0.179757D+01 0.200006D+01 zx -0.564100D-04 -0.835910D-05 -0.930075D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.826894D+02 0.122533D+02 0.136336D+02 ---------------------------------------------------------------------- Dipole orientation: 1 1.03577736 0.89815879 -0.51102965 1 -1.91901643 2.60410977 -0.51102965 1 -1.91901642 -0.80779221 -0.51102965 6 -0.93408516 0.89815878 0.05824684 17 -0.93408516 0.89815878 3.77607055 35 -0.93408516 0.89815878 -5.98698996 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.130444D+01 0.331556D+01 0.110595D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.130444D+01 0.331556D+01 0.110595D+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 0.356502D+02 0.528282D+01 0.587793D+01 aniso 0.705588D+02 0.104557D+02 0.116336D+02 xx 0.121307D+02 0.179758D+01 0.200007D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.121306D+02 0.179757D+01 0.200006D+01 zx -0.564100D-04 -0.835910D-05 -0.930075D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.826894D+02 0.122533D+02 0.136336D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-29\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,0.5481097769,0.4752851633,-0.270425 2475\H,-1.0154997616,1.3780355447,-0.2704252475\H,-1.0154997559,-0.427 465228,-0.2704252475\C,-0.4942965802,0.47528516,0.0308229011\Cl,-0.494 2965802,0.47528516,1.9982104844\Br,-0.4942965802,0.47528516,-3.1681786 509\\Version=ES64L-G16RevA.03\State=1-A1\HF=-68.1080945\RMSD=2.795e-09 \RMSF=3.812e-05\ZeroPoint=0.0376854\Thermal=0.0431518\Dipole=0.,0.,1.3 044404\DipoleDeriv=-0.0687681,0.,-0.0152602,0.,0.1337425,0.,0.0213132, 0.,-0.0202819,0.083115,0.0876899,0.0076262,0.0876888,-0.0181408,-0.013 2065,-0.0106555,0.0184581,-0.0202849,0.083115,-0.0876899,0.0076262,-0. 0876888,-0.0181408,0.0132065,-0.0106555,-0.0184581,-0.0202849,0.099962 1,0.,0.0000242,0.,0.099963,0.,-0.0000062,0.,1.9996622,-0.3436792,0.,-0 .0000077,0.,-0.343678,0.,0.0000024,0.,-1.6666532,-0.853745,0.,-0.00000 09,0.,-0.8537454,0.,-0.0000004,0.,-1.2721511\Polar=12.1306521,0.,12.13 05907,-0.0000564,0.,82.6894314\Quadrupole=8.4884249,8.4884249,-16.9768 499,0.,0.,0.\PG=C03V [C3(Cl1C1Br1),3SGV(H1)]\NImag=0\\0.35297963,0.,0. 04664950,-0.08113065,0.,0.06337277,-0.01064730,0.02595148,-0.00842561, 0.12323203,-0.00456063,0.00170271,0.00120455,-0.13264484,0.27639709,0. 00525597,-0.00669452,0.00513709,0.04056533,-0.07026121,0.06337277,-0.0 1064730,-0.02595148,-0.00842561,0.00787772,0.01525606,0.00316964,0.123 23203,0.00456063,0.00170271,-0.00120455,-0.01525606,-0.01682231,-0.007 89907,0.13264484,0.27639710,0.00525597,0.00669452,0.00513709,0.0031696 4,0.00789907,0.00513709,0.04056533,0.07026121,0.06337277,-0.33938426,0 .,0.08151036,-0.12159351,0.12574178,-0.04075518,-0.12159350,-0.1257417 8,-0.04075518,0.61202921,0.,-0.04899643,0.,0.12574165,-0.26678741,0.07 059009,-0.12574165,-0.26678741,-0.07059009,0.,0.61202903,0.07899431,0. ,-0.04948477,-0.03949721,0.06841083,-0.04948472,-0.03949721,-0.0684108 3,-0.04948472,0.00000008,0.,0.18143870,0.00668026,0.,0.01623739,0.0016 1671,-0.00292347,-0.00811872,0.00161671,0.00292347,-0.00811872,-0.0275 5219,0.,0.00000013,0.01641965,0.,-0.00007115,0.,-0.00292343,0.00499238 ,0.01406201,0.00292343,0.00499238,-0.01406201,0.,-0.02755202,0.,0.,0.0 1641963,-0.00916166,0.,-0.02208944,0.00458083,-0.00793400,-0.02208949, 0.00458083,0.00793400,-0.02208949,0.00000003,0.,-0.03908291,-0.0000000 5,0.,0.11645888,0.00101896,0.,0.00023415,-0.00048575,-0.00086873,-0.00 011707,-0.00048575,0.00086873,-0.00011707,-0.00190551,0.,0.00000001,0. 00121882,0.,0.,0.00063924,0.,-0.00098731,0.,-0.00086874,0.00051740,0.0 0020277,0.00086874,0.00051740,-0.00020277,0.,-0.00190555,0.,0.,0.00121 882,0.,0.,0.00063924,0.00078611,0.,-0.00207275,-0.00039304,0.00068073, -0.00207272,-0.00039304,-0.00068073,-0.00207272,-0.00000010,0.,0.00609 830,0.00000004,0.,-0.01110747,0.,0.,0.01122730\\-0.00001052,0.,0.00002 462,0.00000526,-0.00000911,0.00002462,0.00000526,0.00000911,0.00002462 ,0.,0.,-0.00013420,0.,0.,0.00007587,0.,0.,-0.00001553\\\@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 13.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 27 20:05:37 2020.