Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mj1516\Desktop\Y2 Com Lab\Al2Br2Cl6\ISOMERS\ALCL2BR_fr eq_631GDP.chk Default route: MaxDisk=10GB ------------------------------------------ # freq rb3lyp/6-31g(d,p) geom=connectivity ------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.5015 Cl 0. 1.79112 -1.58091 Cl 0. -1.79112 -1.58091 Br 0. 0. 1.72201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 13 0 0.000000 0.000000 -0.501495 2 17 0 0.000000 1.791121 -1.580905 3 17 0 0.000000 -1.791121 -1.580905 4 35 0 0.000000 0.000000 1.722006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091229 0.000000 3 Cl 2.091229 3.582242 0.000000 4 Br 2.223501 3.757304 3.757304 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.501495 2 17 0 0.000000 1.791121 -1.580905 3 17 0 0.000000 -1.791121 -1.580905 4 35 0 0.000000 0.000000 1.722006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2524542 1.2183587 0.7906785 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.4239221741 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 1.42D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9325697. 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) = -3734.74850553 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 87 NOA= 41 NOB= 41 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.19908247D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=9284975. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.57D-14 8.33D-09 XBig12= 6.25D+01 3.92D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.57D-14 8.33D-09 XBig12= 7.65D+00 7.06D-01. 12 vectors produced by pass 2 Test12= 1.57D-14 8.33D-09 XBig12= 3.45D-01 2.22D-01. 12 vectors produced by pass 3 Test12= 1.57D-14 8.33D-09 XBig12= 1.79D-02 3.94D-02. 12 vectors produced by pass 4 Test12= 1.57D-14 8.33D-09 XBig12= 4.34D-05 1.94D-03. 11 vectors produced by pass 5 Test12= 1.57D-14 8.33D-09 XBig12= 3.33D-07 2.08D-04. 6 vectors produced by pass 6 Test12= 1.57D-14 8.33D-09 XBig12= 9.37D-10 9.31D-06. 2 vectors produced by pass 7 Test12= 1.57D-14 8.33D-09 XBig12= 1.23D-12 2.72D-07. 1 vectors produced by pass 8 Test12= 1.57D-14 8.33D-09 XBig12= 1.42D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 54.62 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) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93204-101.55382-101.55381 -61.89486 -56.41233 Alpha occ. eigenvalues -- -56.41057 -56.41036 -56.15520 -9.47241 -9.47240 Alpha occ. eigenvalues -- -8.60506 -7.23275 -7.23273 -7.22850 -7.22848 Alpha occ. eigenvalues -- -7.22765 -7.22765 -6.55429 -6.54809 -6.54701 Alpha occ. eigenvalues -- -4.23593 -2.79202 -2.78774 -2.78764 -2.67082 Alpha occ. eigenvalues -- -2.66915 -2.66829 -2.66334 -2.66331 -0.83988 Alpha occ. eigenvalues -- -0.82758 -0.78640 -0.46520 -0.40247 -0.39396 Alpha occ. eigenvalues -- -0.36545 -0.35033 -0.34600 -0.34287 -0.32883 Alpha occ. eigenvalues -- -0.31793 Alpha virt. eigenvalues -- -0.06343 -0.05503 0.04691 0.05744 0.08445 Alpha virt. eigenvalues -- 0.14484 0.16322 0.16777 0.30798 0.31582 Alpha virt. eigenvalues -- 0.32197 0.34245 0.35518 0.39439 0.42965 Alpha virt. eigenvalues -- 0.44842 0.45511 0.46755 0.46761 0.49698 Alpha virt. eigenvalues -- 0.51234 0.53548 0.54681 0.56622 0.60025 Alpha virt. eigenvalues -- 0.61982 0.62135 0.65728 0.71277 0.85261 Alpha virt. eigenvalues -- 0.85453 0.85604 0.85762 0.92544 0.94966 Alpha virt. eigenvalues -- 0.95544 0.96760 1.02918 1.20758 1.28167 Alpha virt. eigenvalues -- 1.65886 2.04894 4.24279 4.25026 8.71308 Alpha virt. eigenvalues -- 75.37947 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.260197 0.384517 0.384517 0.428836 2 Cl 0.384517 16.854030 -0.022125 -0.020446 3 Cl 0.384517 -0.022125 16.854030 -0.020446 4 Br 0.428836 -0.020446 -0.020446 34.762035 Mulliken charges: 1 1 Al 0.541933 2 Cl -0.195976 3 Cl -0.195976 4 Br -0.149980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541933 2 Cl -0.195976 3 Cl -0.195976 4 Br -0.149980 APT charges: 1 1 Al 1.604301 2 Cl -0.569504 3 Cl -0.569504 4 Br -0.465293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.604301 2 Cl -0.569504 3 Cl -0.569504 4 Br -0.465293 Electronic spatial extent (au): = 1202.1213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6914 Tot= 0.6914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5255 YY= -59.8377 ZZ= -58.2581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3483 YY= -2.9640 ZZ= -1.3843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 54.3063 XYY= 0.0000 XXY= 0.0000 XXZ= 13.1996 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.7837 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4339 YYYY= -556.5940 ZZZZ= -774.1115 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.9836 XXZZ= -142.3874 YYZZ= -226.4337 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.304239221741D+02 E-N=-9.759810113029D+03 KE= 3.715167073935D+03 Symmetry A1 KE= 2.459380824948D+03 Symmetry A2 KE= 8.844164732783D+01 Symmetry B1 KE= 3.988800237832D+02 Symmetry B2 KE= 7.684645778762D+02 Exact polarizability: 37.379 0.000 60.247 0.000 0.000 66.232 Approx polarizability: 54.674 0.000 86.465 0.000 0.000 96.217 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8062 -2.1898 -0.0098 0.0072 0.0080 5.8239 Low frequencies --- 125.0193 137.5089 194.8968 Diagonal vibrational polarizability: 20.9159903 20.4086279 25.1751416 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 B2 A1 B1 Frequencies -- 125.0193 137.5089 194.8966 Red. masses -- 37.5875 39.2490 28.4857 Frc consts -- 0.3461 0.4373 0.6375 IR Inten -- 4.4141 6.7488 29.5225 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.48 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.17 0.55 0.00 0.44 0.47 -0.24 0.00 0.00 3 17 0.00 -0.17 -0.55 0.00 -0.44 0.47 -0.24 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.33 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 322.9660 570.5554 604.0967 Red. masses -- 40.0072 29.6689 29.1994 Frc consts -- 2.4587 5.6905 6.2782 IR Inten -- 3.2836 178.0979 173.6923 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.33 0.00 0.00 0.89 0.00 0.85 0.00 2 17 0.00 0.54 -0.29 0.00 0.24 -0.17 0.00 -0.32 0.19 3 17 0.00 -0.54 -0.29 0.00 -0.24 -0.17 0.00 -0.32 -0.19 4 35 0.00 0.00 0.37 0.00 0.00 -0.16 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 801.233261481.288872282.52213 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10810 0.05847 0.03795 Rotational constants (GHZ): 2.25245 1.21836 0.79068 Zero-point vibrational energy 11693.8 (Joules/Mol) 2.79487 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.87 197.84 280.41 464.68 820.90 (Kelvin) 869.16 Zero-point correction= 0.004454 (Hartree/Particle) Thermal correction to Energy= 0.009935 Thermal correction to Enthalpy= 0.010879 Thermal correction to Gibbs Free Energy= -0.026983 Sum of electronic and zero-point Energies= -3734.744052 Sum of electronic and thermal Energies= -3734.738570 Sum of electronic and thermal Enthalpies= -3734.737626 Sum of electronic and thermal Free Energies= -3734.775488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.234 15.400 79.688 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.006 Vibrational 4.457 9.438 10.281 Vibration 1 0.610 1.928 3.021 Vibration 2 0.614 1.916 2.838 Vibration 3 0.636 1.847 2.181 Vibration 4 0.708 1.629 1.295 Vibration 5 0.927 1.095 0.503 Vibration 6 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.257778D+13 12.411246 28.577949 Total V=0 0.288337D+15 14.459900 33.295150 Vib (Bot) 0.954772D-01 -1.020100 -2.348868 Vib (Bot) 1 0.163267D+01 0.212898 0.490217 Vib (Bot) 2 0.147969D+01 0.170172 0.391836 Vib (Bot) 3 0.102506D+01 0.010747 0.024747 Vib (Bot) 4 0.581015D+00 -0.235812 -0.542978 Vib (Bot) 5 0.269599D+00 -0.569282 -1.310821 Vib (Bot) 6 0.246137D+00 -0.608824 -1.401869 Vib (V=0) 0.106796D+02 1.028554 2.368333 Vib (V=0) 1 0.220752D+01 0.343904 0.791868 Vib (V=0) 2 0.206189D+01 0.314265 0.723623 Vib (V=0) 3 0.164050D+01 0.214976 0.495001 Vib (V=0) 4 0.126654D+01 0.102618 0.236286 Vib (V=0) 5 0.106805D+01 0.028593 0.065837 Vib (V=0) 6 0.105730D+01 0.024198 0.055718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.294594D+06 5.469223 12.593352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000042276 2 17 0.000000000 -0.000029715 0.000006132 3 17 0.000000000 0.000029715 0.000006132 4 35 0.000000000 0.000000000 0.000030012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042276 RMS 0.000019427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.03200 Y1 0.00000 0.25143 Z1 0.00000 0.00000 0.25067 X2 -0.01081 0.00000 0.00000 0.00367 Y2 0.00000 -0.12091 0.06676 0.00000 0.13074 Z2 0.00000 0.06706 -0.05182 0.00000 -0.07158 X3 -0.01081 0.00000 0.00000 0.00362 0.00000 Y3 0.00000 -0.12091 -0.06676 0.00000 -0.00963 Z3 0.00000 -0.06706 -0.05182 0.00000 0.00183 X4 -0.01039 0.00000 0.00000 0.00351 0.00000 Y4 0.00000 -0.00961 0.00000 0.00000 -0.00020 Z4 0.00000 0.00000 -0.14703 0.00000 0.00300 Z2 X3 Y3 Z3 X4 Z2 0.05510 X3 0.00000 0.00367 Y3 -0.00183 0.00000 0.13074 Z3 0.00289 0.00000 0.07158 0.05510 X4 0.00000 0.00351 0.00000 0.00000 0.00337 Y4 0.00634 0.00000 -0.00020 -0.00634 0.00000 Z4 -0.00617 0.00000 -0.00300 -0.00617 0.00000 Y4 Z4 Y4 0.01001 Z4 0.00000 0.15937 ITU= 0 Eigenvalues --- 0.02448 0.02855 0.04212 0.17714 0.39232 Eigenvalues --- 0.40853 Angle between quadratic step and forces= 59.49 degrees. ClnCor: largest displacement from symmetrization is 1.24D-13 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.29D-30 for atom 1. TrRot= 0.000000 0.000000 0.000027 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.94769 -0.00004 0.00000 0.00010 0.00012 -0.94757 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.38473 -0.00003 0.00000 -0.00038 -0.00038 3.38435 Z2 -2.98748 0.00001 0.00000 -0.00024 -0.00021 -2.98769 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.38473 0.00003 0.00000 0.00038 0.00038 -3.38435 Z3 -2.98748 0.00001 0.00000 -0.00024 -0.00021 -2.98769 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.25412 0.00003 0.00000 0.00027 0.00030 3.25442 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.194429D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-030|Freq|RB3LYP|6-31G(d,p)|Al1Br1Cl2|M J1516|08-May-2019|0||# freq rb3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|Al,0.,0.,-0.501495|Cl,0.,1.791121,-1.580905|Cl,0., -1.791121,-1.580905|Br,0.,0.,1.722006||Version=EM64W-G09RevD.01|State= 1-A1|HF=-3734.7485055|RMSD=4.822e-009|RMSF=1.943e-005|ZeroPoint=0.0044 539|Thermal=0.0099352|Dipole=0.,0.,0.2720292|DipoleDeriv=0.8159688,0., 0.,0.,1.9301022,0.,0.,0.,2.0668323,-0.2964533,0.,0.,0.,-0.8261006,0.29 17856,0.,0.2851314,-0.5859577,-0.2964533,0.,0.,0.,-0.8261006,-0.291785 6,0.,-0.2851314,-0.5859577,-0.2230622,0.,0.,0.,-0.277901,0.,0.,0.,-0.8 94917|Polar=37.3789499,0.,60.2469991,0.,0.,66.2315406|PG=C02V [C2(Al1B r1),SGV(Cl2)]|NImag=0||0.03200155,0.,0.25142864,0.,0.,0.25066714,-0.01 080576,0.,0.,0.00366943,0.,-0.12090837,0.06675724,0.,0.13073697,0.,0.0 6706257,-0.05181867,0.,-0.07158038,0.05509820,-0.01080576,0.,0.,0.0036 2454,0.,0.,0.00366943,0.,-0.12090837,-0.06675724,0.,-0.00963061,-0.001 82590,0.,0.13073697,0.,-0.06706257,-0.05181867,0.,0.00182590,0.0028928 6,0.,0.07158038,0.05509820,-0.01039004,0.,0.,0.00351179,0.,0.,0.003511 79,0.,0.,0.00336646,0.,-0.00961191,0.,0.,-0.00019800,0.00634371,0.,-0. 00019800,-0.00634371,0.,0.01000790,0.,0.,-0.14702981,0.,0.00299724,-0. 00617240,0.,-0.00299724,-0.00617240,0.,0.,0.15937461||0.,0.,0.00004228 ,0.,0.00002971,-0.00000613,0.,-0.00002971,-0.00000613,0.,0.,-0.0000300 1|||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 22:50:32 2019.