Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2244. 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 05-Mar-2014 ****************************************** %chk=H:\Mini Project\Isomer 2\KL ISOMER 2 freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine opt=vtight --------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Isomer 2 frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 2.4133 -0.00001 0. Al -1.14517 0. 0. Cl 0.65393 -0.00002 -1.64262 Cl 0.65393 -0.00002 1.64262 Cl 3.44853 1.91484 0. Cl 3.44855 -1.91484 0.00001 Br -2.22812 2.07275 0. Br -2.22816 -2.07273 0. Add virtual bond connecting atoms Cl4 and Al1 Dist= 4.55D+00. Add virtual bond connecting atoms Cl3 and Al1 Dist= 4.55D+00. Add virtual bond connecting atoms Cl3 and Al2 Dist= 4.60D+00. Add virtual bond connecting atoms Cl4 and Al2 Dist= 4.60D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.407 estimate D2E/DX2 ! ! R2 R(1,4) 2.407 estimate D2E/DX2 ! ! R3 R(1,5) 2.1768 estimate D2E/DX2 ! ! R4 R(1,6) 2.1768 estimate D2E/DX2 ! ! R5 R(2,3) 2.4362 estimate D2E/DX2 ! ! R6 R(2,4) 2.4362 estimate D2E/DX2 ! ! R7 R(2,7) 2.3386 estimate D2E/DX2 ! ! R8 R(2,8) 2.3386 estimate D2E/DX2 ! ! A1 A(3,1,4) 86.0688 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.342 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.3423 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.3422 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.3421 estimate D2E/DX2 ! ! A6 A(5,1,6) 123.2052 estimate D2E/DX2 ! ! A7 A(3,2,4) 84.7938 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.9978 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.9978 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.9977 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.9978 estimate D2E/DX2 ! ! A12 A(7,2,8) 124.8275 estimate D2E/DX2 ! ! A13 A(1,3,2) 94.5686 estimate D2E/DX2 ! ! A14 A(1,4,2) 94.5688 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0007 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -110.2511 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 110.2523 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.0007 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 110.2508 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -110.2525 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.0007 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 109.4061 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -109.4075 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0007 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -109.4062 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 109.4075 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.413300 -0.000007 0.000001 2 13 0 -1.145167 -0.000001 -0.000002 3 17 0 0.653925 -0.000017 -1.642622 4 17 0 0.653927 -0.000019 1.642617 5 17 0 3.448525 1.914843 -0.000004 6 17 0 3.448552 -1.914841 0.000005 7 35 0 -2.228116 2.072749 0.000003 8 35 0 -2.228156 -2.072729 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558467 0.000000 3 Cl 2.406992 2.436172 0.000000 4 Cl 2.406986 2.436172 3.285239 0.000000 5 Cl 2.176773 4.976810 3.764927 3.764927 0.000000 6 Cl 2.176772 4.976833 3.764932 3.764923 3.829684 7 Br 5.083214 2.338605 3.911616 3.911613 5.678837 8 Br 5.083236 2.338604 3.911614 3.911614 6.937250 6 7 8 6 Cl 0.000000 7 Br 6.937250 0.000000 8 Br 5.678903 4.145478 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.413300 -0.000007 -0.000001 2 13 0 1.145167 -0.000001 0.000002 3 17 0 -0.653925 -0.000017 1.642622 4 17 0 -0.653927 -0.000019 -1.642617 5 17 0 -3.448525 1.914843 0.000004 6 17 0 -3.448552 -1.914841 -0.000005 7 35 0 2.228116 2.072749 -0.000003 8 35 0 2.228156 -2.072729 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499272 0.2497171 0.1824709 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8374523025 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4730018827 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 3.7538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90663 -0.88174 -0.84746 -0.83865 -0.80219 Alpha occ. eigenvalues -- -0.79385 -0.52167 -0.49898 -0.46339 -0.43800 Alpha occ. eigenvalues -- -0.43500 -0.41620 -0.40578 -0.40313 -0.39937 Alpha occ. eigenvalues -- -0.38148 -0.36554 -0.36368 -0.35391 -0.35082 Alpha occ. eigenvalues -- -0.34220 -0.34113 -0.33160 -0.32833 Alpha virt. eigenvalues -- -0.12148 -0.09581 -0.07091 -0.01750 -0.01161 Alpha virt. eigenvalues -- -0.00074 0.01411 0.02878 0.14407 0.14939 Alpha virt. eigenvalues -- 0.15757 0.16290 0.18920 0.19819 0.46518 Alpha virt. eigenvalues -- 0.47096 0.49334 0.53602 0.55645 0.56604 Alpha virt. eigenvalues -- 0.60126 0.60186 0.68907 0.69440 0.69566 Alpha virt. eigenvalues -- 0.70694 0.70771 0.75047 0.76359 0.76687 Alpha virt. eigenvalues -- 0.78062 0.82250 3.53893 6.15148 6.74658 Alpha virt. eigenvalues -- 7.48590 7.68910 9.91904 18.79107 18.96035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.219650 -0.067945 0.130988 0.130988 0.316193 0.316194 2 Al -0.067945 1.310561 0.112321 0.112320 -0.002955 -0.002955 3 Cl 0.130988 0.112321 7.206003 -0.043791 -0.013008 -0.013008 4 Cl 0.130988 0.112320 -0.043791 7.206003 -0.013008 -0.013008 5 Cl 0.316193 -0.002955 -0.013008 -0.013008 7.037248 -0.012043 6 Cl 0.316194 -0.002955 -0.013008 -0.013008 -0.012043 7.037247 7 Br -0.003510 0.349987 -0.015093 -0.015093 0.000005 0.000000 8 Br -0.003510 0.349988 -0.015093 -0.015093 0.000000 0.000005 7 8 1 Al -0.003510 -0.003510 2 Al 0.349987 0.349988 3 Cl -0.015093 -0.015093 4 Cl -0.015093 -0.015093 5 Cl 0.000005 0.000000 6 Cl 0.000000 0.000005 7 Br 6.937845 -0.016075 8 Br -0.016075 6.937844 Mulliken charges: 1 1 Al 0.960953 2 Al 0.838678 3 Cl -0.349319 4 Cl -0.349319 5 Cl -0.312431 6 Cl -0.312430 7 Br -0.238066 8 Br -0.238066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.960953 2 Al 0.838678 3 Cl -0.349319 4 Cl -0.349319 5 Cl -0.312431 6 Cl -0.312430 7 Br -0.238066 8 Br -0.238066 Electronic spatial extent (au): = 1723.0999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8934 Y= 0.0000 Z= 0.0000 Tot= 0.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8956 YY= -115.7707 ZZ= -104.9390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0272 YY= -3.9022 ZZ= 6.9294 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.6185 YYY= 0.0005 ZZZ= -0.0001 XYY= 62.2461 XXY= 0.0005 XXZ= 0.0000 XZZ= 45.1091 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3562.3961 YYYY= -1494.3847 ZZZZ= -554.7206 XXXY= -0.0025 XXXZ= -0.0001 YYYX= -0.0013 YYYZ= -0.0003 ZZZX= -0.0001 ZZZY= -0.0003 XXYY= -906.2588 XXZZ= -627.8071 YYZZ= -340.1152 XXYZ= -0.0003 YYXZ= -0.0001 ZZXY= -0.0004 N-N= 1.398374523025D+02 E-N=-4.584244174424D+02 KE= 3.285416629627D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000097 0.000000189 -0.000000342 2 13 -0.000000092 0.000000084 -0.000000088 3 17 0.000000186 0.000000038 0.000000249 4 17 -0.000000124 0.000000108 0.000000224 5 17 -0.000000107 -0.000000180 0.000000021 6 17 0.000000024 -0.000000079 -0.000000055 7 35 0.000000050 -0.000000092 -0.000000013 8 35 -0.000000034 -0.000000070 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000342 RMS 0.000000134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000091 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.09917 0.09917 0.10874 0.10922 Eigenvalues --- 0.11279 0.11957 0.12213 0.12213 0.12485 Eigenvalues --- 0.12555 0.12555 0.16663 0.17756 0.18158 Eigenvalues --- 0.20260 0.20260 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54856 0.00000 0.00000 0.00000 0.00000 4.54855 R2 4.54854 0.00000 0.00000 0.00000 0.00000 4.54855 R3 4.11351 0.00000 0.00000 0.00000 0.00000 4.11350 R4 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 R5 4.60370 0.00000 0.00000 0.00000 0.00000 4.60370 R6 4.60370 0.00000 0.00000 0.00000 0.00000 4.60370 R7 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 R8 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 A1 1.50218 0.00000 0.00000 0.00000 0.00000 1.50218 A2 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A3 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A4 1.92584 0.00000 0.00000 0.00000 0.00000 1.92583 A5 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A6 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A7 1.47993 0.00000 0.00000 0.00000 0.00000 1.47993 A8 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A9 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A10 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A11 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A12 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A13 1.65053 0.00000 0.00000 0.00000 0.00000 1.65053 A14 1.65054 0.00000 0.00000 0.00000 0.00000 1.65054 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -1.92424 0.00000 0.00000 -0.00001 -0.00001 -1.92426 D3 1.92427 0.00000 0.00000 -0.00001 -0.00001 1.92425 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.92424 0.00000 0.00000 0.00001 0.00001 1.92425 D6 -1.92427 0.00000 0.00000 0.00001 0.00001 -1.92425 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 1.90950 0.00000 0.00000 0.00001 0.00001 1.90951 D9 -1.90952 0.00000 0.00000 0.00001 0.00001 -1.90951 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.90950 0.00000 0.00000 -0.00001 -0.00001 -1.90951 D12 1.90952 0.00000 0.00000 -0.00001 -0.00001 1.90951 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.331522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.413300 -0.000007 0.000001 2 13 0 -1.145167 0.000000 -0.000002 3 17 0 0.653926 -0.000001 -1.642621 4 17 0 0.653927 -0.000002 1.642618 5 17 0 3.448542 1.914834 -0.000004 6 17 0 3.448535 -1.914850 0.000003 7 35 0 -2.228133 2.072741 0.000002 8 35 0 -2.228139 -2.072737 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558467 0.000000 3 Cl 2.406991 2.436172 0.000000 4 Cl 2.406987 2.436173 3.285239 0.000000 5 Cl 2.176773 4.976822 3.764925 3.764927 0.000000 6 Cl 2.176772 4.976821 3.764931 3.764925 3.829684 7 Br 5.083226 2.338604 3.911615 3.911613 5.678871 8 Br 5.083224 2.338604 3.911615 3.911615 6.937249 6 7 8 6 Cl 0.000000 7 Br 6.937250 0.000000 8 Br 5.678869 4.145478 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.413300 0.000000 -0.000001 2 13 0 1.145167 0.000000 0.000001 3 17 0 -0.653926 0.000002 1.642620 4 17 0 -0.653927 0.000001 -1.642618 5 17 0 -3.448538 1.914842 0.000003 6 17 0 -3.448538 -1.914842 -0.000004 7 35 0 2.228137 2.072738 -0.000002 8 35 0 2.228135 -2.072740 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499272 0.2497171 0.1824709 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8374540777 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\Isomer 2\KL ISOMER 2 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4730018827 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000039 0.000000177 -0.000000207 2 13 -0.000000038 0.000000052 -0.000000010 3 17 0.000000103 -0.000000077 0.000000119 4 17 -0.000000077 -0.000000022 0.000000109 5 17 -0.000000027 -0.000000069 0.000000031 6 17 -0.000000003 -0.000000049 -0.000000027 7 35 -0.000000006 -0.000000006 -0.000000013 8 35 0.000000009 -0.000000006 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000207 RMS 0.000000076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000049 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 DE= -1.05D-12 DEPred=-3.33D-12 R= 3.16D-01 Trust test= 3.16D-01 RLast= 4.51D-05 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.09917 0.09917 0.10874 0.10922 Eigenvalues --- 0.11279 0.11957 0.12213 0.12213 0.12485 Eigenvalues --- 0.12555 0.12555 0.16663 0.17756 0.18158 Eigenvalues --- 0.20260 0.20260 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.24682875D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.88775 0.11225 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54855 0.00000 0.00000 0.00000 0.00000 4.54855 R2 4.54855 0.00000 0.00000 0.00000 0.00000 4.54855 R3 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 R4 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 R5 4.60370 0.00000 0.00000 0.00000 0.00000 4.60370 R6 4.60370 0.00000 0.00000 0.00000 0.00000 4.60370 R7 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 R8 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 A1 1.50218 0.00000 0.00000 0.00000 0.00000 1.50218 A2 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A3 1.92584 0.00000 0.00000 0.00000 0.00000 1.92583 A4 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A5 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A6 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A7 1.47993 0.00000 0.00000 0.00000 0.00000 1.47993 A8 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A9 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A10 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A11 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A12 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A13 1.65053 0.00000 0.00000 0.00000 0.00000 1.65053 A14 1.65054 0.00000 0.00000 0.00000 0.00000 1.65054 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.92426 0.00000 0.00000 0.00000 0.00000 -1.92425 D3 1.92425 0.00000 0.00000 0.00000 0.00000 1.92426 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.92425 0.00000 0.00000 0.00000 0.00000 1.92425 D6 -1.92425 0.00000 0.00000 0.00000 0.00000 -1.92426 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 D9 -1.90951 0.00000 0.00000 0.00000 0.00000 -1.90951 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.90951 0.00000 0.00000 0.00000 0.00000 -1.90951 D12 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.901343D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.413300 -0.000006 0.000001 2 13 0 -1.145167 0.000000 -0.000002 3 17 0 0.653926 -0.000004 -1.642620 4 17 0 0.653926 -0.000005 1.642618 5 17 0 3.448539 1.914835 -0.000003 6 17 0 3.448538 -1.914849 0.000002 7 35 0 -2.228130 2.072742 0.000001 8 35 0 -2.228142 -2.072736 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558468 0.000000 3 Cl 2.406990 2.436172 0.000000 4 Cl 2.406987 2.436173 3.285239 0.000000 5 Cl 2.176772 4.976820 3.764925 3.764928 0.000000 6 Cl 2.176772 4.976823 3.764930 3.764926 3.829684 7 Br 5.083224 2.338604 3.911615 3.911614 5.678865 8 Br 5.083227 2.338604 3.911615 3.911615 6.937250 6 7 8 6 Cl 0.000000 7 Br 6.937250 0.000000 8 Br 5.678875 4.145478 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.413300 -0.000001 -0.000001 2 13 0 1.145167 0.000000 0.000001 3 17 0 -0.653926 -0.000001 1.642620 4 17 0 -0.653926 -0.000002 -1.642619 5 17 0 -3.448536 1.914842 0.000003 6 17 0 -3.448541 -1.914842 -0.000003 7 35 0 2.228133 2.072740 -0.000002 8 35 0 2.228139 -2.072738 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499272 0.2497170 0.1824709 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8374539618 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\Isomer 2\KL ISOMER 2 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4730018827 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 3.7538 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000022 0.000000094 -0.000000151 2 13 -0.000000022 0.000000027 0.000000009 3 17 0.000000071 -0.000000041 0.000000071 4 17 -0.000000056 0.000000003 0.000000068 5 17 -0.000000010 -0.000000036 0.000000031 6 17 -0.000000006 -0.000000031 -0.000000016 7 35 -0.000000003 -0.000000007 -0.000000010 8 35 0.000000005 -0.000000008 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000151 RMS 0.000000049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000033 Search for a local minimum. Step number 3 out of a maximum of 44 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 3 Trust test= 0.00D+00 RLast= 8.45D-06 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.09917 0.09917 0.10874 0.10922 Eigenvalues --- 0.11279 0.11957 0.12213 0.12213 0.12485 Eigenvalues --- 0.12555 0.12555 0.16663 0.17756 0.18158 Eigenvalues --- 0.20260 0.20260 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.01682512D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.78089 -0.51788 -0.26302 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54855 0.00000 0.00000 0.00000 0.00000 4.54855 R2 4.54855 0.00000 0.00000 0.00000 0.00000 4.54855 R3 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 R4 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 R5 4.60370 0.00000 0.00000 0.00000 0.00000 4.60370 R6 4.60370 0.00000 0.00000 0.00000 0.00000 4.60370 R7 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 R8 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 A1 1.50218 0.00000 0.00000 0.00000 0.00000 1.50218 A2 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A3 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A4 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A5 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A6 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A7 1.47993 0.00000 0.00000 0.00000 0.00000 1.47993 A8 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A9 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A10 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A11 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A12 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A13 1.65053 0.00000 0.00000 0.00000 0.00000 1.65054 A14 1.65054 0.00000 0.00000 0.00000 0.00000 1.65054 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.92425 0.00000 0.00000 0.00000 0.00000 -1.92426 D3 1.92426 0.00000 0.00000 0.00000 0.00000 1.92425 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.92425 0.00000 0.00000 0.00000 0.00000 1.92425 D6 -1.92426 0.00000 0.00000 0.00000 0.00000 -1.92425 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 D9 -1.90951 0.00000 0.00000 0.00000 0.00000 -1.90951 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.90951 0.00000 0.00000 0.00000 0.00000 -1.90951 D12 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.699609D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.407 -DE/DX = 0.0 ! ! R2 R(1,4) 2.407 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1768 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1768 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4362 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4362 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3386 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3386 -DE/DX = 0.0 ! ! A1 A(3,1,4) 86.0688 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.342 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.3422 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.3422 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3421 -DE/DX = 0.0 ! ! A6 A(5,1,6) 123.2052 -DE/DX = 0.0 ! ! A7 A(3,2,4) 84.7938 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.9978 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.9978 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.9977 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.9978 -DE/DX = 0.0 ! ! A12 A(7,2,8) 124.8275 -DE/DX = 0.0 ! ! A13 A(1,3,2) 94.5687 -DE/DX = 0.0 ! ! A14 A(1,4,2) 94.5687 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.2517 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 110.2517 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0001 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.2515 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -110.2518 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0001 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 109.4067 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -109.4069 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -109.4068 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 109.4069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.413300 -0.000006 0.000001 2 13 0 -1.145167 0.000000 -0.000002 3 17 0 0.653926 -0.000004 -1.642620 4 17 0 0.653926 -0.000005 1.642618 5 17 0 3.448539 1.914835 -0.000003 6 17 0 3.448538 -1.914849 0.000002 7 35 0 -2.228130 2.072742 0.000001 8 35 0 -2.228142 -2.072736 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558468 0.000000 3 Cl 2.406990 2.436172 0.000000 4 Cl 2.406987 2.436173 3.285239 0.000000 5 Cl 2.176772 4.976820 3.764925 3.764928 0.000000 6 Cl 2.176772 4.976823 3.764930 3.764926 3.829684 7 Br 5.083224 2.338604 3.911615 3.911614 5.678865 8 Br 5.083227 2.338604 3.911615 3.911615 6.937250 6 7 8 6 Cl 0.000000 7 Br 6.937250 0.000000 8 Br 5.678875 4.145478 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.413300 -0.000001 -0.000001 2 13 0 1.145167 0.000000 0.000001 3 17 0 -0.653926 -0.000001 1.642620 4 17 0 -0.653926 -0.000002 -1.642619 5 17 0 -3.448536 1.914842 0.000003 6 17 0 -3.448541 -1.914842 -0.000003 7 35 0 2.228133 2.072740 -0.000002 8 35 0 2.228139 -2.072738 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499272 0.2497170 0.1824709 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90663 -0.88174 -0.84746 -0.83865 -0.80219 Alpha occ. eigenvalues -- -0.79385 -0.52167 -0.49898 -0.46339 -0.43800 Alpha occ. eigenvalues -- -0.43500 -0.41620 -0.40578 -0.40313 -0.39936 Alpha occ. eigenvalues -- -0.38148 -0.36554 -0.36368 -0.35391 -0.35082 Alpha occ. eigenvalues -- -0.34220 -0.34113 -0.33160 -0.32833 Alpha virt. eigenvalues -- -0.12148 -0.09581 -0.07091 -0.01750 -0.01161 Alpha virt. eigenvalues -- -0.00074 0.01411 0.02878 0.14407 0.14939 Alpha virt. eigenvalues -- 0.15757 0.16290 0.18920 0.19819 0.46518 Alpha virt. eigenvalues -- 0.47096 0.49334 0.53602 0.55645 0.56604 Alpha virt. eigenvalues -- 0.60126 0.60186 0.68907 0.69440 0.69566 Alpha virt. eigenvalues -- 0.70694 0.70771 0.75047 0.76359 0.76687 Alpha virt. eigenvalues -- 0.78062 0.82250 3.53893 6.15148 6.74658 Alpha virt. eigenvalues -- 7.48590 7.68910 9.91904 18.79107 18.96035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.219649 -0.067945 0.130988 0.130988 0.316193 0.316193 2 Al -0.067945 1.310560 0.112321 0.112320 -0.002955 -0.002955 3 Cl 0.130988 0.112321 7.206003 -0.043791 -0.013008 -0.013008 4 Cl 0.130988 0.112320 -0.043791 7.206003 -0.013008 -0.013008 5 Cl 0.316193 -0.002955 -0.013008 -0.013008 7.037247 -0.012043 6 Cl 0.316193 -0.002955 -0.013008 -0.013008 -0.012043 7.037247 7 Br -0.003510 0.349988 -0.015093 -0.015093 0.000005 0.000000 8 Br -0.003510 0.349988 -0.015093 -0.015093 0.000000 0.000005 7 8 1 Al -0.003510 -0.003510 2 Al 0.349988 0.349988 3 Cl -0.015093 -0.015093 4 Cl -0.015093 -0.015093 5 Cl 0.000005 0.000000 6 Cl 0.000000 0.000005 7 Br 6.937844 -0.016075 8 Br -0.016075 6.937845 Mulliken charges: 1 1 Al 0.960953 2 Al 0.838678 3 Cl -0.349319 4 Cl -0.349319 5 Cl -0.312430 6 Cl -0.312431 7 Br -0.238066 8 Br -0.238066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.960953 2 Al 0.838678 3 Cl -0.349319 4 Cl -0.349319 5 Cl -0.312430 6 Cl -0.312431 7 Br -0.238066 8 Br -0.238066 Electronic spatial extent (au): = 1723.0999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8934 Y= 0.0000 Z= 0.0000 Tot= 0.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8956 YY= -115.7707 ZZ= -104.9390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0272 YY= -3.9022 ZZ= 6.9294 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.6185 YYY= 0.0001 ZZZ= 0.0000 XYY= 62.2461 XXY= 0.0001 XXZ= 0.0000 XZZ= 45.1091 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3562.3962 YYYY= -1494.3847 ZZZZ= -554.7205 XXXY= -0.0004 XXXZ= 0.0001 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= -0.0002 XXYY= -906.2588 XXZZ= -627.8071 YYZZ= -340.1152 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.398374539618D+02 E-N=-4.584244208586D+02 KE= 3.285416627992D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|KWL11|05- Mar-2014|0||# freq b3lyp/lanl2dz geom=connectivity int=ultrafine opt=v tight||Isomer 2 frequency||0,1|Al,2.4133002948,-0.0000063727,0.0000008 454|Al,-1.1451672689,0.0000001166,-0.0000016255|Cl,0.6539259243,-0.000 0038792,-1.6426203054|Cl,0.6539264118,-0.0000049279,1.642618346|Cl,3.4 485391658,1.9148353138,-0.0000033651|Cl,3.4485377488,-1.9148485866,0.0 000024386|Br,-2.2281302789,2.0727421513,0.0000012335|Br,-2.2281419977, -2.0727358155,-0.0000015676||Version=EM64W-G09RevD.01|State=1-A|HF=-90 .4730019|RMSD=5.618e-009|RMSF=4.861e-008|Dipole=-0.3514793,-0.0000005, 0.0000019|Quadrupole=-2.2506404,-2.9012122,5.1518525,-0.0000045,0.0000 175,0.0000099|PG=C01 [X(Al2Br2Cl4)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 21:18:39 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/7=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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Mini Project\Isomer 2\KL ISOMER 2 freq.chk" ------------------ Isomer 2 frequency ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,2.4133002948,-0.0000063727,0.0000008454 Al,0,-1.1451672689,0.0000001166,-0.0000016255 Cl,0,0.6539259243,-0.0000038792,-1.6426203054 Cl,0,0.6539264118,-0.0000049279,1.642618346 Cl,0,3.4485391658,1.9148353138,-0.0000033651 Cl,0,3.4485377488,-1.9148485866,0.0000024386 Br,0,-2.2281302789,2.0727421513,0.0000012335 Br,0,-2.2281419977,-2.0727358155,-0.0000015676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.407 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.407 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.1768 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.1768 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.4362 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.4362 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.3386 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.3386 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 86.0688 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 110.342 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.3422 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.3422 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.3421 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 123.2052 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 84.7938 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 109.9978 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 109.9978 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 109.9977 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 109.9978 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 124.8275 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 94.5687 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 94.5687 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) -110.2517 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) 110.2517 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) 110.2515 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,2) -110.2518 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,1) 109.4067 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) -109.4069 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(7,2,4,1) -109.4068 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) 109.4069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 2.413300 -0.000006 0.000001 2 13 0 -1.145167 0.000000 -0.000002 3 17 0 0.653926 -0.000004 -1.642620 4 17 0 0.653926 -0.000005 1.642618 5 17 0 3.448539 1.914835 -0.000003 6 17 0 3.448538 -1.914849 0.000002 7 35 0 -2.228130 2.072742 0.000001 8 35 0 -2.228142 -2.072736 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558468 0.000000 3 Cl 2.406990 2.436172 0.000000 4 Cl 2.406987 2.436173 3.285239 0.000000 5 Cl 2.176772 4.976820 3.764925 3.764928 0.000000 6 Cl 2.176772 4.976823 3.764930 3.764926 3.829684 7 Br 5.083224 2.338604 3.911615 3.911614 5.678865 8 Br 5.083227 2.338604 3.911615 3.911615 6.937250 6 7 8 6 Cl 0.000000 7 Br 6.937250 0.000000 8 Br 5.678875 4.145478 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.413300 -0.000001 -0.000001 2 13 0 1.145167 0.000000 0.000001 3 17 0 -0.653926 -0.000001 1.642620 4 17 0 -0.653926 -0.000002 -1.642619 5 17 0 -3.448536 1.914842 0.000003 6 17 0 -3.448541 -1.914842 -0.000003 7 35 0 2.228133 2.072740 -0.000002 8 35 0 2.228139 -2.072738 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499272 0.2497170 0.1824709 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8374539618 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\Isomer 2\KL ISOMER 2 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4730018827 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 3.7538 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3052305. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.56D-15 3.70D-09 XBig12= 1.46D+02 6.29D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.56D-15 3.70D-09 XBig12= 1.29D+01 8.80D-01. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 6.74D-02 6.76D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 1.77D-04 3.32D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 2.19D-07 1.53D-04. 16 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 1.50D-10 3.02D-06. 5 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 1.20D-13 9.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 141 with 27 vectors. Isotropic polarizability for W= 0.000000 102.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90663 -0.88174 -0.84746 -0.83865 -0.80219 Alpha occ. eigenvalues -- -0.79385 -0.52167 -0.49898 -0.46339 -0.43800 Alpha occ. eigenvalues -- -0.43500 -0.41620 -0.40578 -0.40313 -0.39936 Alpha occ. eigenvalues -- -0.38148 -0.36554 -0.36368 -0.35391 -0.35082 Alpha occ. eigenvalues -- -0.34220 -0.34113 -0.33160 -0.32833 Alpha virt. eigenvalues -- -0.12148 -0.09581 -0.07091 -0.01750 -0.01161 Alpha virt. eigenvalues -- -0.00074 0.01411 0.02878 0.14407 0.14939 Alpha virt. eigenvalues -- 0.15757 0.16290 0.18920 0.19819 0.46518 Alpha virt. eigenvalues -- 0.47096 0.49334 0.53602 0.55645 0.56604 Alpha virt. eigenvalues -- 0.60126 0.60186 0.68907 0.69440 0.69566 Alpha virt. eigenvalues -- 0.70694 0.70771 0.75047 0.76359 0.76687 Alpha virt. eigenvalues -- 0.78062 0.82250 3.53893 6.15148 6.74658 Alpha virt. eigenvalues -- 7.48590 7.68910 9.91904 18.79107 18.96035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.219649 -0.067945 0.130988 0.130988 0.316193 0.316193 2 Al -0.067945 1.310561 0.112321 0.112320 -0.002955 -0.002955 3 Cl 0.130988 0.112321 7.206003 -0.043791 -0.013008 -0.013008 4 Cl 0.130988 0.112320 -0.043791 7.206004 -0.013008 -0.013008 5 Cl 0.316193 -0.002955 -0.013008 -0.013008 7.037247 -0.012043 6 Cl 0.316193 -0.002955 -0.013008 -0.013008 -0.012043 7.037247 7 Br -0.003510 0.349988 -0.015093 -0.015093 0.000005 0.000000 8 Br -0.003510 0.349988 -0.015093 -0.015093 0.000000 0.000005 7 8 1 Al -0.003510 -0.003510 2 Al 0.349988 0.349988 3 Cl -0.015093 -0.015093 4 Cl -0.015093 -0.015093 5 Cl 0.000005 0.000000 6 Cl 0.000000 0.000005 7 Br 6.937845 -0.016075 8 Br -0.016075 6.937844 Mulliken charges: 1 1 Al 0.960953 2 Al 0.838678 3 Cl -0.349319 4 Cl -0.349319 5 Cl -0.312431 6 Cl -0.312430 7 Br -0.238066 8 Br -0.238066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.960953 2 Al 0.838678 3 Cl -0.349319 4 Cl -0.349319 5 Cl -0.312431 6 Cl -0.312430 7 Br -0.238066 8 Br -0.238066 APT charges: 1 1 Al 1.783916 2 Al 1.734824 3 Cl -0.768955 4 Cl -0.768955 5 Cl -0.524660 6 Cl -0.524660 7 Br -0.465756 8 Br -0.465756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.783916 2 Al 1.734824 3 Cl -0.768955 4 Cl -0.768955 5 Cl -0.524660 6 Cl -0.524660 7 Br -0.465756 8 Br -0.465756 Electronic spatial extent (au): = 1723.0999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8934 Y= 0.0000 Z= 0.0000 Tot= 0.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8956 YY= -115.7707 ZZ= -104.9390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0272 YY= -3.9022 ZZ= 6.9294 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.6185 YYY= 0.0000 ZZZ= 0.0000 XYY= 62.2461 XXY= 0.0000 XXZ= 0.0000 XZZ= 45.1091 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3562.3962 YYYY= -1494.3847 ZZZZ= -554.7205 XXXY= -0.0003 XXXZ= 0.0001 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= -0.0002 XXYY= -906.2588 XXZZ= -627.8071 YYZZ= -340.1152 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.398374539618D+02 E-N=-4.584244209922D+02 KE= 3.285416633555D+01 Exact polarizability: 120.023 0.000 124.762 0.000 0.000 63.663 Approx polarizability: 139.313 0.000 186.591 0.000 0.000 86.874 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0000 0.0003 1.1799 1.2458 2.4962 Low frequencies --- 18.2839 42.1485 64.3213 Diagonal vibrational polarizability: 138.6202886 66.7595495 60.6377403 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.2838 42.1485 64.3213 Red. masses -- 43.6420 43.5474 50.7258 Frc consts -- 0.0086 0.0456 0.1236 IR Inten -- 0.2962 0.0000 0.6066 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.03 0.00 0.00 0.00 0.00 0.30 0.00 0.00 2 13 0.00 -0.12 0.00 0.00 0.00 0.00 0.10 0.00 0.00 3 17 0.00 -0.33 0.00 0.00 -0.18 0.00 0.20 0.00 0.07 4 17 0.00 -0.33 0.00 0.00 0.18 0.00 0.20 0.00 -0.07 5 17 0.46 0.27 0.00 0.00 0.00 0.61 0.46 0.08 0.00 6 17 -0.46 0.27 0.00 0.00 0.00 -0.61 0.46 -0.08 0.00 7 35 -0.31 0.04 0.00 0.00 0.00 -0.31 -0.36 0.24 0.00 8 35 0.31 0.04 0.00 0.00 0.00 0.31 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 82.8201 95.6300 98.5919 Red. masses -- 43.6462 35.8179 35.9908 Frc consts -- 0.1764 0.1930 0.2061 IR Inten -- 0.1066 0.0000 10.0071 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.19 2 13 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.50 3 17 0.00 0.21 0.00 0.00 0.63 0.00 -0.13 0.00 0.47 4 17 0.00 0.21 0.00 0.00 -0.63 0.00 0.13 0.00 0.47 5 17 -0.42 0.18 0.00 0.00 0.00 0.30 0.00 0.00 -0.29 6 17 0.42 0.18 0.00 0.00 0.00 -0.30 0.00 0.00 -0.29 7 35 -0.30 -0.19 0.00 0.00 0.00 0.10 0.00 0.00 -0.19 8 35 0.30 -0.19 0.00 0.00 0.00 -0.10 0.00 0.00 -0.19 7 8 9 A A A Frequencies -- 107.3534 139.8016 149.5114 Red. masses -- 39.5553 30.5675 35.6874 Frc consts -- 0.2686 0.3520 0.4700 IR Inten -- 17.0232 1.6732 15.4640 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.58 0.00 -0.32 0.00 2 13 0.37 0.00 0.00 0.00 0.00 -0.52 0.00 -0.08 0.00 3 17 0.26 0.00 -0.07 0.31 0.00 0.10 0.00 0.52 0.00 4 17 0.26 0.00 0.07 -0.31 0.00 0.10 0.00 0.52 0.00 5 17 -0.43 -0.31 0.00 0.00 0.00 -0.29 0.34 -0.18 0.00 6 17 -0.43 0.31 0.00 0.00 0.00 -0.29 -0.34 -0.18 0.00 7 35 -0.01 0.26 0.00 0.00 0.00 0.07 -0.11 -0.08 0.00 8 35 -0.01 -0.26 0.00 0.00 0.00 0.07 0.11 -0.08 0.00 10 11 12 A A A Frequencies -- 172.7731 220.1306 240.9997 Red. masses -- 42.3762 31.7595 38.1390 Frc consts -- 0.7453 0.9067 1.3051 IR Inten -- 1.1650 0.6409 21.2067 Atom AN X Y Z X Y Z X Y Z 1 13 -0.48 0.00 0.00 0.00 0.00 -0.40 0.28 0.00 0.00 2 13 0.22 0.00 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 3 17 -0.25 0.00 -0.24 0.54 0.00 -0.01 -0.38 0.00 0.46 4 17 -0.25 0.00 0.24 -0.54 0.00 -0.01 -0.38 0.00 -0.46 5 17 0.05 0.36 0.00 0.00 0.00 -0.06 0.07 -0.22 0.00 6 17 0.05 -0.36 0.00 0.00 0.00 -0.06 0.07 0.22 0.00 7 35 0.13 0.30 0.00 0.00 0.00 0.02 0.12 0.18 0.00 8 35 0.13 -0.30 0.00 0.00 0.00 0.02 0.12 -0.18 0.00 13 14 15 A A A Frequencies -- 289.2434 347.3826 381.7378 Red. masses -- 34.3656 29.3097 30.0988 Frc consts -- 1.6940 2.0839 2.5842 IR Inten -- 48.8576 135.7489 305.9160 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.00 0.00 0.00 0.00 0.64 0.18 0.00 0.00 2 13 -0.12 0.00 0.00 0.00 0.00 0.55 0.88 0.00 0.00 3 17 0.30 0.00 0.45 -0.02 0.00 -0.38 -0.18 0.00 0.14 4 17 0.30 0.00 -0.45 0.02 0.00 -0.38 -0.18 0.00 -0.14 5 17 -0.19 0.35 0.00 0.00 0.00 -0.05 -0.07 0.14 0.00 6 17 -0.19 -0.35 0.00 0.00 0.00 -0.05 -0.07 -0.14 0.00 7 35 0.02 0.03 0.00 0.00 0.00 -0.02 -0.07 -0.12 0.00 8 35 0.02 -0.03 0.00 0.00 0.00 -0.02 -0.07 0.12 0.00 16 17 18 A A A Frequencies -- 465.2682 474.7634 574.5443 Red. masses -- 29.4370 30.1931 29.0706 Frc consts -- 3.7545 4.0097 5.6539 IR Inten -- 95.2239 110.1238 131.6732 Atom AN X Y Z X Y Z X Y Z 1 13 0.79 0.00 0.00 0.00 -0.05 0.00 0.00 0.86 0.00 2 13 -0.27 0.00 0.00 0.00 0.97 0.00 0.00 0.06 0.00 3 17 -0.06 0.00 -0.13 0.00 -0.03 0.00 0.00 -0.02 0.00 4 17 -0.06 0.00 0.13 0.00 -0.03 0.00 0.00 -0.02 0.00 5 17 -0.18 0.31 0.00 -0.02 0.03 0.00 0.17 -0.32 0.00 6 17 -0.18 -0.31 0.00 0.02 0.03 0.00 -0.17 -0.32 0.00 7 35 0.02 0.03 0.00 -0.08 -0.16 0.00 0.00 -0.01 0.00 8 35 0.02 -0.03 0.00 0.08 -0.16 0.00 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 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4011.184597227.144529890.56784 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02159 0.01198 0.00876 Rotational constants (GHZ): 0.44993 0.24972 0.18247 Zero-point vibrational energy 23717.8 (Joules/Mol) 5.66869 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.31 60.64 92.54 119.16 137.59 (Kelvin) 141.85 154.46 201.14 215.11 248.58 316.72 346.74 416.16 499.81 549.23 669.42 683.08 826.64 Zero-point correction= 0.009034 (Hartree/Particle) Thermal correction to Energy= 0.022129 Thermal correction to Enthalpy= 0.023073 Thermal correction to Gibbs Free Energy= -0.036431 Sum of electronic and zero-point Energies= -90.463968 Sum of electronic and thermal Energies= -90.450873 Sum of electronic and thermal Enthalpies= -90.449929 Sum of electronic and thermal Free Energies= -90.509433 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.886 37.490 125.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 34.016 Vibrational 12.109 31.528 47.754 Vibration 1 0.593 1.986 6.812 Vibration 2 0.595 1.980 5.155 Vibration 3 0.597 1.971 4.320 Vibration 4 0.600 1.961 3.823 Vibration 5 0.603 1.952 3.541 Vibration 6 0.604 1.950 3.482 Vibration 7 0.606 1.943 3.316 Vibration 8 0.615 1.914 2.807 Vibration 9 0.618 1.903 2.678 Vibration 10 0.626 1.876 2.405 Vibration 11 0.647 1.810 1.958 Vibration 12 0.658 1.778 1.795 Vibration 13 0.686 1.694 1.478 Vibration 14 0.725 1.581 1.178 Vibration 15 0.751 1.509 1.032 Vibration 16 0.823 1.327 0.751 Vibration 17 0.831 1.306 0.724 Vibration 18 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.571423D+17 16.756957 38.584320 Total V=0 0.816826D+21 20.912130 48.151958 Vib (Bot) 0.363675D+02 1.560713 3.593674 Vib (Bot) 1 0.113301D+02 1.054236 2.427467 Vib (Bot) 2 0.490808D+01 0.690912 1.590883 Vib (Bot) 3 0.320882D+01 0.506345 1.165903 Vib (Bot) 4 0.248553D+01 0.395419 0.910487 Vib (Bot) 5 0.214783D+01 0.332001 0.764460 Vib (Bot) 6 0.208215D+01 0.318512 0.733401 Vib (Bot) 7 0.190889D+01 0.280781 0.646521 Vib (Bot) 8 0.145454D+01 0.162725 0.374688 Vib (Bot) 9 0.135640D+01 0.132388 0.304835 Vib (Bot) 10 0.116536D+01 0.066459 0.153027 Vib (Bot) 11 0.898525D+00 -0.046470 -0.107000 Vib (Bot) 12 0.813243D+00 -0.089779 -0.206725 Vib (Bot) 13 0.661423D+00 -0.179521 -0.413362 Vib (Bot) 14 0.532013D+00 -0.274077 -0.631087 Vib (Bot) 15 0.473062D+00 -0.325082 -0.748529 Vib (Bot) 16 0.363973D+00 -0.438931 -1.010676 Vib (Bot) 17 0.353852D+00 -0.451179 -1.038877 Vib (Bot) 18 0.266670D+00 -0.574025 -1.321742 Vib (V=0) 0.519859D+06 5.715885 13.161312 Vib (V=0) 1 0.118412D+02 1.073395 2.471583 Vib (V=0) 2 0.543348D+01 0.735078 1.692580 Vib (V=0) 3 0.374754D+01 0.573746 1.321100 Vib (V=0) 4 0.303532D+01 0.482205 1.110318 Vib (V=0) 5 0.270527D+01 0.432210 0.995200 Vib (V=0) 6 0.264134D+01 0.421825 0.971288 Vib (V=0) 7 0.247329D+01 0.393274 0.905547 Vib (V=0) 8 0.203808D+01 0.309220 0.712006 Vib (V=0) 9 0.194562D+01 0.289059 0.665582 Vib (V=0) 10 0.176809D+01 0.247505 0.569901 Vib (V=0) 11 0.152827D+01 0.184201 0.424139 Vib (V=0) 12 0.145465D+01 0.162760 0.374768 Vib (V=0) 13 0.132914D+01 0.123572 0.284535 Vib (V=0) 14 0.123009D+01 0.089939 0.207091 Vib (V=0) 15 0.118832D+01 0.074934 0.172543 Vib (V=0) 16 0.111845D+01 0.048615 0.111941 Vib (V=0) 17 0.111254D+01 0.046317 0.106650 Vib (V=0) 18 0.106667D+01 0.028029 0.064540 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.606145D+07 6.782577 15.617460 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000023 0.000000036 -0.000000168 2 13 -0.000000026 -0.000000023 -0.000000007 3 17 0.000000073 -0.000000034 0.000000085 4 17 -0.000000055 0.000000010 0.000000082 5 17 -0.000000002 -0.000000012 0.000000032 6 17 -0.000000016 -0.000000005 -0.000000015 7 35 -0.000000011 0.000000014 -0.000000009 8 35 0.000000015 0.000000014 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000168 RMS 0.000000049 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000102 RMS 0.000000033 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 --- 0.00247 0.02109 0.02769 0.02844 0.02967 Eigenvalues --- 0.03848 0.04873 0.05661 0.05735 0.06113 Eigenvalues --- 0.07270 0.07387 0.07573 0.11660 0.12086 Eigenvalues --- 0.12230 0.14617 0.14715 Angle between quadratic step and forces= 41.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54855 0.00000 0.00000 0.00000 0.00000 4.54855 R2 4.54855 0.00000 0.00000 0.00000 0.00000 4.54855 R3 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 R4 4.11350 0.00000 0.00000 0.00000 0.00000 4.11350 R5 4.60370 0.00000 0.00000 0.00000 0.00000 4.60370 R6 4.60370 0.00000 0.00000 0.00000 0.00000 4.60370 R7 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 R8 4.41932 0.00000 0.00000 0.00000 0.00000 4.41932 A1 1.50218 0.00000 0.00000 0.00000 0.00000 1.50218 A2 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A3 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A4 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A5 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A6 2.15034 0.00000 0.00000 0.00000 0.00000 2.15034 A7 1.47993 0.00000 0.00000 0.00000 0.00000 1.47993 A8 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A9 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A10 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A11 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A12 2.17865 0.00000 0.00000 0.00000 0.00000 2.17865 A13 1.65053 0.00000 0.00000 0.00000 0.00000 1.65054 A14 1.65054 0.00000 0.00000 0.00000 0.00000 1.65054 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.92425 0.00000 0.00000 0.00000 0.00000 -1.92425 D3 1.92426 0.00000 0.00000 0.00000 0.00000 1.92425 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.92425 0.00000 0.00000 0.00000 0.00000 1.92425 D6 -1.92426 0.00000 0.00000 0.00000 0.00000 -1.92425 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 D9 -1.90951 0.00000 0.00000 0.00000 0.00000 -1.90951 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.90951 0.00000 0.00000 0.00000 0.00000 -1.90951 D12 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.470249D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.407 -DE/DX = 0.0 ! ! R2 R(1,4) 2.407 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1768 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1768 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4362 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4362 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3386 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3386 -DE/DX = 0.0 ! ! A1 A(3,1,4) 86.0688 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.342 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.3422 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.3422 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3421 -DE/DX = 0.0 ! ! A6 A(5,1,6) 123.2052 -DE/DX = 0.0 ! ! A7 A(3,2,4) 84.7938 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.9978 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.9978 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.9977 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.9978 -DE/DX = 0.0 ! ! A12 A(7,2,8) 124.8275 -DE/DX = 0.0 ! ! A13 A(1,3,2) 94.5687 -DE/DX = 0.0 ! ! A14 A(1,4,2) 94.5687 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.2517 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 110.2517 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0001 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.2515 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -110.2518 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0001 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 109.4067 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -109.4069 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -109.4068 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 109.4069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|KWL11|05- Mar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LAN L2DZ Freq||Isomer 2 frequency||0,1|Al,2.4133002948,-0.0000063727,0.000 0008454|Al,-1.1451672689,0.0000001166,-0.0000016255|Cl,0.6539259243,-0 .0000038792,-1.6426203054|Cl,0.6539264118,-0.0000049279,1.642618346|Cl ,3.4485391658,1.9148353138,-0.0000033651|Cl,3.4485377488,-1.9148485866 ,0.0000024386|Br,-2.2281302789,2.0727421513,0.0000012335|Br,-2.2281419 977,-2.0727358155,-0.0000015676||Version=EM64W-G09RevD.01|State=1-A|HF =-90.4730019|RMSD=5.433e-009|RMSF=4.887e-008|ZeroPoint=0.0090336|Therm al=0.0221288|Dipole=-0.3514795,-0.0000032,0.0000011|DipoleDeriv=2.3522 666,-0.0000014,0.0000004,-0.0000009,1.6582365,-0.0000006,0.0000009,-0. 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1,0.,-0.00000001,-0.00000001,0.|||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 21:19:26 2014.