Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3980. 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\kl Isomer 1 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 1 frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.84366 0. 0. Al -1.84367 0. 0. Br 0. 0. 1.81591 Br 0. 0. -1.81591 Cl -2.88547 -1.9155 0. Cl -2.88547 1.91551 0. Cl 2.88547 -1.9155 0. Cl 2.88547 1.91551 0. Add virtual bond connecting atoms Br4 and Al1 Dist= 4.89D+00. Add virtual bond connecting atoms Br4 and Al2 Dist= 4.89D+00. Add virtual bond connecting atoms Br3 and Al1 Dist= 4.89D+00. Add virtual bond connecting atoms Br3 and Al2 Dist= 4.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5878 estimate D2E/DX2 ! ! R2 R(1,4) 2.5878 estimate D2E/DX2 ! ! R3 R(1,7) 2.1805 estimate D2E/DX2 ! ! R4 R(1,8) 2.1805 estimate D2E/DX2 ! ! R5 R(2,3) 2.5878 estimate D2E/DX2 ! ! R6 R(2,4) 2.5878 estimate D2E/DX2 ! ! R7 R(2,5) 2.1805 estimate D2E/DX2 ! ! R8 R(2,6) 2.1805 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.1309 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.9011 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.9012 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.9011 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.9012 estimate D2E/DX2 ! ! A6 A(7,1,8) 122.9182 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.1309 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.9011 estimate D2E/DX2 ! ! A9 A(3,2,6) 109.9012 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.9012 estimate D2E/DX2 ! ! A11 A(4,2,6) 109.9011 estimate D2E/DX2 ! ! A12 A(5,2,6) 122.9182 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.8691 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.8692 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0002 estimate D2E/DX2 ! ! D2 D(7,1,3,2) -110.8897 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 110.8894 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0002 estimate D2E/DX2 ! ! D5 D(7,1,4,2) 110.8897 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -110.8894 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0002 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 110.8897 estimate D2E/DX2 ! ! D9 D(6,2,3,1) -110.8894 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0002 estimate D2E/DX2 ! ! D11 D(5,2,4,1) -110.8896 estimate D2E/DX2 ! ! D12 D(6,2,4,1) 110.8894 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 1.843664 0.000001 -0.000001 2 13 0 -1.843665 0.000001 -0.000001 3 35 0 0.000000 -0.000004 1.815909 4 35 0 0.000000 -0.000001 -1.815906 5 17 0 -2.885473 -1.915502 -0.000002 6 17 0 -2.885466 1.915507 -0.000001 7 17 0 2.885473 -1.915502 -0.000003 8 17 0 2.885466 1.915507 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587784 2.587785 0.000000 4 Br 2.587780 2.587781 3.631815 0.000000 5 Cl 5.102341 2.180485 3.910578 3.910576 0.000000 6 Cl 5.102336 2.180484 3.910579 3.910575 3.831009 7 Cl 2.180486 5.102342 3.910578 3.910576 5.770946 8 Cl 2.180485 5.102337 3.910578 3.910575 6.926786 6 7 8 6 Cl 0.000000 7 Cl 6.926786 0.000000 8 Cl 5.770932 3.831009 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Br2),X(Al2Cl4)] Deg. of freedom 10 Full point group CS NOp 2 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 13 0 0.000001 0.000001 1.843664 2 13 0 0.000001 0.000001 -1.843664 3 35 0 -1.815909 -0.000003 0.000000 4 35 0 1.815906 -0.000002 0.000000 5 17 0 0.000001 -1.915502 -2.885473 6 17 0 0.000002 1.915507 -2.885466 7 17 0 0.000001 -1.915502 2.885473 8 17 0 0.000002 1.915507 2.885466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889056 0.2715275 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 28 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 137.7611139816 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.41D-02 NBF= 36 28 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 36 28 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3284490. 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) = -90.4623630218 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 3.7540 ********************************************************************** 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 -- -0.86294 -0.84951 -0.84024 -0.83934 -0.83924 Alpha occ. eigenvalues -- -0.83582 -0.50776 -0.49294 -0.43901 -0.43274 Alpha occ. eigenvalues -- -0.42541 -0.41378 -0.41376 -0.38889 -0.37641 Alpha occ. eigenvalues -- -0.37580 -0.36425 -0.36327 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12497 -0.11598 -0.07112 -0.01794 -0.01425 Alpha virt. eigenvalues -- -0.01059 0.00855 0.01972 0.13818 0.15257 Alpha virt. eigenvalues -- 0.15817 0.17583 0.18779 0.20137 0.43033 Alpha virt. eigenvalues -- 0.44060 0.51495 0.54412 0.55535 0.58419 Alpha virt. eigenvalues -- 0.64505 0.67790 0.68541 0.69195 0.69358 Alpha virt. eigenvalues -- 0.70615 0.71526 0.72658 0.74092 0.76351 Alpha virt. eigenvalues -- 0.77459 0.79484 3.52606 6.13353 7.15978 Alpha virt. eigenvalues -- 7.25699 8.00268 9.00184 18.16772 19.44349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305459 -0.077368 0.146057 0.146057 -0.002782 -0.002782 2 Al -0.077368 1.305459 0.146057 0.146057 0.308277 0.308277 3 Br 0.146057 0.146057 7.070389 -0.051252 -0.015794 -0.015794 4 Br 0.146057 0.146057 -0.051252 7.070389 -0.015794 -0.015794 5 Cl -0.002782 0.308277 -0.015794 -0.015794 7.048345 -0.011892 6 Cl -0.002782 0.308277 -0.015794 -0.015794 -0.011892 7.048344 7 Cl 0.308277 -0.002782 -0.015794 -0.015794 0.000003 0.000000 8 Cl 0.308277 -0.002782 -0.015794 -0.015794 0.000000 0.000003 7 8 1 Al 0.308277 0.308277 2 Al -0.002782 -0.002782 3 Br -0.015794 -0.015794 4 Br -0.015794 -0.015794 5 Cl 0.000003 0.000000 6 Cl 0.000000 0.000003 7 Cl 7.048345 -0.011892 8 Cl -0.011892 7.048344 Mulliken charges: 1 1 Al 0.868804 2 Al 0.868804 3 Br -0.248077 4 Br -0.248076 5 Cl -0.310364 6 Cl -0.310363 7 Cl -0.310364 8 Cl -0.310363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868804 2 Al 0.868804 3 Br -0.248077 4 Br -0.248076 5 Cl -0.310364 6 Cl -0.310363 7 Cl -0.310364 8 Cl -0.310363 Electronic spatial extent (au): = 1689.4568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.0055 YY= -118.6071 ZZ= -117.8474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1478 YY= -5.4538 ZZ= -4.6941 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.1148 YYYY= -1259.6932 ZZZZ= -3240.7609 XXXY= -0.0002 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -332.7581 XXZZ= -604.7254 YYZZ= -833.6518 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.377611139816D+02 E-N=-4.542916697704D+02 KE= 3.284717452644D+01 Symmetry A' KE= 1.864606546798D+01 Symmetry A" KE= 1.420110905846D+01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. 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 13 0.000000163 -0.000000189 0.000000249 2 13 -0.000000163 -0.000000189 0.000000249 3 35 0.000000000 0.000000033 -0.000000212 4 35 0.000000000 0.000000002 -0.000000297 5 17 0.000000089 0.000000157 -0.000000004 6 17 0.000000000 0.000000014 0.000000010 7 17 -0.000000089 0.000000157 -0.000000004 8 17 0.000000000 0.000000014 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000297 RMS 0.000000137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000077 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 0.06014 0.06014 0.07411 0.07521 Eigenvalues --- 0.10458 0.13269 0.13269 0.13269 0.13269 Eigenvalues --- 0.16296 0.17035 0.17618 0.20053 0.20053 Eigenvalues --- 0.20053 0.20053 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.68D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A3 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A4 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A5 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A9 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A10 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A11 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58596 0.00000 0.00000 0.00000 0.00000 1.58597 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D3 1.93538 0.00000 0.00000 0.00000 0.00000 1.93539 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D6 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D9 -1.93538 0.00000 0.00000 0.00000 0.00000 -1.93539 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D12 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 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=-1.124625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.843664 0.000001 -0.000001 2 13 0 -1.843665 0.000001 -0.000001 3 35 0 0.000000 -0.000001 1.815908 4 35 0 0.000000 0.000002 -1.815908 5 17 0 -2.885470 -1.915503 -0.000001 6 17 0 -2.885469 1.915505 0.000000 7 17 0 2.885470 -1.915503 -0.000001 8 17 0 2.885469 1.915505 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587783 2.587783 0.000000 4 Br 2.587782 2.587782 3.631815 0.000000 5 Cl 5.102340 2.180485 3.910577 3.910577 0.000000 6 Cl 5.102339 2.180485 3.910578 3.910576 3.831009 7 Cl 2.180485 5.102340 3.910577 3.910577 5.770940 8 Cl 2.180485 5.102339 3.910578 3.910576 6.926786 6 7 8 6 Cl 0.000000 7 Cl 6.926786 0.000000 8 Cl 5.770938 3.831009 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Br2),X(Al2Cl4)] Deg. of freedom 10 Full point group CS NOp 2 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 13 0 0.000000 0.000000 1.843664 2 13 0 0.000000 0.000000 -1.843664 3 35 0 -1.815908 -0.000001 0.000000 4 35 0 1.815907 0.000001 0.000000 5 17 0 0.000000 -1.915504 -2.885470 6 17 0 0.000000 1.915505 -2.885469 7 17 0 0.000000 -1.915504 2.885470 8 17 0 0.000000 1.915505 2.885469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889056 0.2715275 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 28 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 137.7611106592 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.41D-02 NBF= 36 28 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 36 28 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 freq.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 (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") Keep R1 ints in memory in symmetry-blocked form, NReq=3284490. 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) = -90.4623630218 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 3.7540 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. 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 13 0.000000063 -0.000000064 0.000000120 2 13 -0.000000063 -0.000000064 0.000000120 3 35 0.000000000 0.000000018 -0.000000111 4 35 0.000000000 -0.000000006 -0.000000105 5 17 0.000000032 0.000000051 -0.000000012 6 17 0.000000006 0.000000008 0.000000000 7 17 -0.000000032 0.000000051 -0.000000012 8 17 -0.000000006 0.000000008 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000120 RMS 0.000000056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000031 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= -1.71D-13 DEPred=-1.12D-12 R= 1.52D-01 Trust test= 1.52D-01 RLast= 9.32D-06 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.06014 0.06014 0.07411 0.07521 Eigenvalues --- 0.10458 0.13269 0.13269 0.13269 0.13269 Eigenvalues --- 0.16296 0.17035 0.17618 0.20053 0.20053 Eigenvalues --- 0.20053 0.20053 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.03942412D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.47712 -0.47712 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A3 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A4 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A5 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A9 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A10 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A11 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D3 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D6 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D9 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D12 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.331585D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5878 -DE/DX = 0.0 ! ! R2 R(1,4) 2.5878 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1805 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1805 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5878 -DE/DX = 0.0 ! ! R6 R(2,4) 2.5878 -DE/DX = 0.0 ! ! R7 R(2,5) 2.1805 -DE/DX = 0.0 ! ! R8 R(2,6) 2.1805 -DE/DX = 0.0 ! ! A1 A(3,1,4) 89.1309 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.9011 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.9012 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.9012 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.9011 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.9182 -DE/DX = 0.0 ! ! A7 A(3,2,4) 89.1309 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.9011 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.9012 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.9012 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.9011 -DE/DX = 0.0 ! ! A12 A(5,2,6) 122.9182 -DE/DX = 0.0 ! ! A13 A(1,3,2) 90.8691 -DE/DX = 0.0 ! ! A14 A(1,4,2) 90.8692 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) -110.8896 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 110.8895 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) 110.8895 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -110.8895 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 110.8896 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) -110.8895 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) -110.8895 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) 110.8895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.843664 0.000001 -0.000001 2 13 0 -1.843665 0.000001 -0.000001 3 35 0 0.000000 -0.000001 1.815908 4 35 0 0.000000 0.000002 -1.815908 5 17 0 -2.885470 -1.915503 -0.000001 6 17 0 -2.885469 1.915505 0.000000 7 17 0 2.885470 -1.915503 -0.000001 8 17 0 2.885469 1.915505 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587783 2.587783 0.000000 4 Br 2.587782 2.587782 3.631815 0.000000 5 Cl 5.102340 2.180485 3.910577 3.910577 0.000000 6 Cl 5.102339 2.180485 3.910578 3.910576 3.831009 7 Cl 2.180485 5.102340 3.910577 3.910577 5.770940 8 Cl 2.180485 5.102339 3.910578 3.910576 6.926786 6 7 8 6 Cl 0.000000 7 Cl 6.926786 0.000000 8 Cl 5.770938 3.831009 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Br2),X(Al2Cl4)] Deg. of freedom 10 Full point group CS NOp 2 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 13 0 0.000000 0.000000 1.843664 2 13 0 0.000000 0.000000 -1.843664 3 35 0 -1.815908 -0.000001 0.000000 4 35 0 1.815907 0.000001 0.000000 5 17 0 0.000000 -1.915504 -2.885470 6 17 0 0.000000 1.915505 -2.885469 7 17 0 0.000000 -1.915504 2.885470 8 17 0 0.000000 1.915505 2.885469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889056 0.2715275 0.2704747 ********************************************************************** 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 -- -0.86294 -0.84951 -0.84024 -0.83934 -0.83924 Alpha occ. eigenvalues -- -0.83582 -0.50776 -0.49294 -0.43901 -0.43274 Alpha occ. eigenvalues -- -0.42541 -0.41378 -0.41376 -0.38889 -0.37641 Alpha occ. eigenvalues -- -0.37580 -0.36425 -0.36327 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12497 -0.11598 -0.07112 -0.01794 -0.01425 Alpha virt. eigenvalues -- -0.01059 0.00855 0.01972 0.13818 0.15257 Alpha virt. eigenvalues -- 0.15817 0.17583 0.18779 0.20137 0.43033 Alpha virt. eigenvalues -- 0.44060 0.51495 0.54412 0.55535 0.58419 Alpha virt. eigenvalues -- 0.64505 0.67790 0.68541 0.69195 0.69358 Alpha virt. eigenvalues -- 0.70615 0.71526 0.72658 0.74092 0.76351 Alpha virt. eigenvalues -- 0.77459 0.79484 3.52606 6.13353 7.15978 Alpha virt. eigenvalues -- 7.25699 8.00268 9.00184 18.16772 19.44349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305459 -0.077368 0.146058 0.146057 -0.002782 -0.002782 2 Al -0.077368 1.305459 0.146058 0.146057 0.308277 0.308277 3 Br 0.146058 0.146058 7.070389 -0.051252 -0.015794 -0.015794 4 Br 0.146057 0.146057 -0.051252 7.070389 -0.015794 -0.015794 5 Cl -0.002782 0.308277 -0.015794 -0.015794 7.048344 -0.011892 6 Cl -0.002782 0.308277 -0.015794 -0.015794 -0.011892 7.048344 7 Cl 0.308277 -0.002782 -0.015794 -0.015794 0.000003 0.000000 8 Cl 0.308277 -0.002782 -0.015794 -0.015794 0.000000 0.000003 7 8 1 Al 0.308277 0.308277 2 Al -0.002782 -0.002782 3 Br -0.015794 -0.015794 4 Br -0.015794 -0.015794 5 Cl 0.000003 0.000000 6 Cl 0.000000 0.000003 7 Cl 7.048344 -0.011892 8 Cl -0.011892 7.048344 Mulliken charges: 1 1 Al 0.868804 2 Al 0.868804 3 Br -0.248077 4 Br -0.248077 5 Cl -0.310363 6 Cl -0.310363 7 Cl -0.310363 8 Cl -0.310363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868804 2 Al 0.868804 3 Br -0.248077 4 Br -0.248077 5 Cl -0.310363 6 Cl -0.310363 7 Cl -0.310363 8 Cl -0.310363 Electronic spatial extent (au): = 1689.4569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.0055 YY= -118.6071 ZZ= -117.8474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1478 YY= -5.4538 ZZ= -4.6941 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.1150 YYYY= -1259.6930 ZZZZ= -3240.7612 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -332.7581 XXZZ= -604.7255 YYZZ= -833.6518 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377611106592D+02 E-N=-4.542916630440D+02 KE= 3.284717424725D+01 Symmetry A' KE= 1.864606534186D+01 Symmetry A" KE= 1.420110890539D+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 1 frequency||0,1|Al,1.8436643572,0.0000009473,-0.0000008 652|Al,-1.8436645157,0.0000009473,-0.0000008652|Br,-0.0000000793,-0.00 00009234,1.815907605|Br,-0.0000000793,0.0000017728,-1.8159077077|Cl,-2 .8854701066,-1.9155032781,-0.0000013638|Cl,-2.8854692593,1.9155054061, -0.0000002197|Cl,2.8854699481,-1.9155032781,-0.0000013638|Cl,2.8854691 007,1.9155054061,-0.0000002197||Version=EM64W-G09RevD.01|State=1-A'|HF =-90.462363|RMSD=8.840e-009|RMSF=5.639e-008|Dipole=0.,-0.0000001,-0.00 00006|Quadrupole=-3.4899206,-4.0547436,7.5446642,0.,0.,-0.0000019|PG=C S [SG(Br2),X(Al2Cl4)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 15:45:26 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\kl Isomer 1 freq.chk" ------------------ Isomer 1 frequency ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.8436643572,0.0000009473,-0.0000008652 Al,0,-1.8436645157,0.0000009473,-0.0000008652 Br,0,-0.0000000793,-0.0000009234,1.815907605 Br,0,-0.0000000793,0.0000017728,-1.8159077077 Cl,0,-2.8854701066,-1.9155032781,-0.0000013638 Cl,0,-2.8854692593,1.9155054061,-0.0000002197 Cl,0,2.8854699481,-1.9155032781,-0.0000013638 Cl,0,2.8854691007,1.9155054061,-0.0000002197 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5878 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.5878 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.1805 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.1805 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.5878 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.5878 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.1805 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.1805 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 89.1309 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 109.9011 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 109.9012 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 109.9012 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 109.9011 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 122.9182 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 89.1309 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 109.9011 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 109.9012 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 109.9012 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 109.9011 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 122.9182 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 90.8691 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 90.8692 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,2) -110.8896 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,2) 110.8895 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 0.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,4,2) 110.8895 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,2) -110.8895 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,1) 110.8896 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,1) -110.8895 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,4,1) -110.8895 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,1) 110.8895 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 1.843664 0.000001 -0.000001 2 13 0 -1.843665 0.000001 -0.000001 3 35 0 0.000000 -0.000001 1.815908 4 35 0 0.000000 0.000002 -1.815908 5 17 0 -2.885470 -1.915503 -0.000001 6 17 0 -2.885469 1.915505 0.000000 7 17 0 2.885470 -1.915503 -0.000001 8 17 0 2.885469 1.915505 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687329 0.000000 3 Br 2.587783 2.587783 0.000000 4 Br 2.587782 2.587782 3.631815 0.000000 5 Cl 5.102340 2.180485 3.910577 3.910577 0.000000 6 Cl 5.102339 2.180485 3.910578 3.910576 3.831009 7 Cl 2.180485 5.102340 3.910577 3.910577 5.770940 8 Cl 2.180485 5.102339 3.910578 3.910576 6.926786 6 7 8 6 Cl 0.000000 7 Cl 6.926786 0.000000 8 Cl 5.770938 3.831009 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Br2),X(Al2Cl4)] Deg. of freedom 10 Full point group CS NOp 2 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 13 0 0.000000 0.000000 1.843664 2 13 0 0.000000 0.000000 -1.843664 3 35 0 -1.815908 -0.000001 0.000000 4 35 0 1.815907 0.000001 0.000000 5 17 0 0.000000 -1.915504 -2.885470 6 17 0 0.000000 1.915505 -2.885469 7 17 0 0.000000 -1.915504 2.885470 8 17 0 0.000000 1.915505 2.885469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889056 0.2715275 0.2704747 Standard basis: LANL2DZ (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 28 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 137.7611106592 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.41D-02 NBF= 36 28 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 36 28 Initial guess from the checkpoint file: "H:\Mini Project\kl Isomer 1 freq.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 (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') Keep R1 ints in memory in symmetry-blocked form, NReq=3284490. 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) = -90.4623630218 A.U. after 1 cycles NFock= 1 Conv=0.94D-08 -V/T= 3.7540 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. 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 symmetry-blocked form, NReq=3256052. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 5.33D-15 5.56D-09 XBig12= 1.27D+02 4.78D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.33D-15 5.56D-09 XBig12= 1.12D+01 1.21D+00. 18 vectors produced by pass 2 Test12= 5.33D-15 5.56D-09 XBig12= 7.02D-02 7.44D-02. 18 vectors produced by pass 3 Test12= 5.33D-15 5.56D-09 XBig12= 2.54D-04 4.31D-03. 18 vectors produced by pass 4 Test12= 5.33D-15 5.56D-09 XBig12= 4.76D-07 1.91D-04. 13 vectors produced by pass 5 Test12= 5.33D-15 5.56D-09 XBig12= 4.47D-10 6.72D-06. 5 vectors produced by pass 6 Test12= 5.33D-15 5.56D-09 XBig12= 6.49D-13 2.59D-07. 2 vectors produced by pass 7 Test12= 5.33D-15 5.56D-09 XBig12= 8.70D-16 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 110 with 18 vectors. Isotropic polarizability for W= 0.000000 106.63 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 -- -0.86294 -0.84951 -0.84024 -0.83934 -0.83924 Alpha occ. eigenvalues -- -0.83582 -0.50776 -0.49294 -0.43901 -0.43274 Alpha occ. eigenvalues -- -0.42541 -0.41378 -0.41376 -0.38889 -0.37641 Alpha occ. eigenvalues -- -0.37580 -0.36425 -0.36327 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12497 -0.11598 -0.07112 -0.01794 -0.01425 Alpha virt. eigenvalues -- -0.01059 0.00855 0.01972 0.13818 0.15257 Alpha virt. eigenvalues -- 0.15817 0.17583 0.18779 0.20137 0.43033 Alpha virt. eigenvalues -- 0.44060 0.51495 0.54412 0.55535 0.58419 Alpha virt. eigenvalues -- 0.64505 0.67790 0.68541 0.69195 0.69358 Alpha virt. eigenvalues -- 0.70615 0.71526 0.72658 0.74092 0.76351 Alpha virt. eigenvalues -- 0.77459 0.79484 3.52606 6.13353 7.15978 Alpha virt. eigenvalues -- 7.25699 8.00268 9.00184 18.16772 19.44349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305458 -0.077367 0.146057 0.146058 -0.002782 -0.002782 2 Al -0.077367 1.305458 0.146057 0.146058 0.308277 0.308277 3 Br 0.146057 0.146057 7.070389 -0.051252 -0.015794 -0.015794 4 Br 0.146058 0.146058 -0.051252 7.070388 -0.015794 -0.015794 5 Cl -0.002782 0.308277 -0.015794 -0.015794 7.048345 -0.011892 6 Cl -0.002782 0.308277 -0.015794 -0.015794 -0.011892 7.048344 7 Cl 0.308277 -0.002782 -0.015794 -0.015794 0.000003 0.000000 8 Cl 0.308277 -0.002782 -0.015794 -0.015794 0.000000 0.000003 7 8 1 Al 0.308277 0.308277 2 Al -0.002782 -0.002782 3 Br -0.015794 -0.015794 4 Br -0.015794 -0.015794 5 Cl 0.000003 0.000000 6 Cl 0.000000 0.000003 7 Cl 7.048345 -0.011892 8 Cl -0.011892 7.048344 Mulliken charges: 1 1 Al 0.868804 2 Al 0.868804 3 Br -0.248077 4 Br -0.248076 5 Cl -0.310364 6 Cl -0.310363 7 Cl -0.310364 8 Cl -0.310363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868804 2 Al 0.868804 3 Br -0.248077 4 Br -0.248076 5 Cl -0.310364 6 Cl -0.310363 7 Cl -0.310364 8 Cl -0.310363 APT charges: 1 1 Al 1.744715 2 Al 1.744715 3 Br -0.681683 4 Br -0.681683 5 Cl -0.531516 6 Cl -0.531516 7 Cl -0.531516 8 Cl -0.531516 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.744715 2 Al 1.744715 3 Br -0.681683 4 Br -0.681683 5 Cl -0.531516 6 Cl -0.531516 7 Cl -0.531516 8 Cl -0.531516 Electronic spatial extent (au): = 1689.4569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.0055 YY= -118.6071 ZZ= -117.8474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1478 YY= -5.4538 ZZ= -4.6941 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.1150 YYYY= -1259.6930 ZZZZ= -3240.7613 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -332.7581 XXZZ= -604.7255 YYZZ= -833.6519 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377611106592D+02 E-N=-4.542916639479D+02 KE= 3.284717500612D+01 Symmetry A' KE= 1.864606571159D+01 Symmetry A" KE= 1.420110929453D+01 Exact polarizability: 82.359 0.000 106.624 0.000 0.000 130.912 Approx polarizability: 120.289 0.000 158.427 0.000 0.000 161.943 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. 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 --- -1.9097 -1.5571 -0.7638 -0.0004 0.0002 0.0004 Low frequencies --- 15.9016 52.6177 72.9787 Diagonal vibrational polarizability: 74.2543601 92.8675202 141.1895012 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 -- 15.9016 52.6177 72.9787 Red. masses -- 40.7566 34.9689 48.3327 Frc consts -- 0.0061 0.0570 0.1517 IR Inten -- 0.5159 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.39 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 5 17 0.00 -0.27 0.38 0.50 0.00 0.00 0.42 0.00 0.00 6 17 0.00 -0.27 -0.38 -0.50 0.00 0.00 -0.42 0.00 0.00 7 17 0.00 -0.27 -0.38 -0.50 0.00 0.00 0.42 0.00 0.00 8 17 0.00 -0.27 0.38 0.50 0.00 0.00 -0.42 0.00 0.00 4 5 6 A' A" A' Frequencies -- 79.7848 93.5196 94.3173 Red. masses -- 35.9393 32.7509 44.3169 Frc consts -- 0.1348 0.1688 0.2323 IR Inten -- 0.0000 0.0000 8.8503 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.17 0.00 -0.37 0.00 0.14 0.00 0.00 2 13 0.00 0.00 0.17 0.00 0.37 0.00 0.14 0.00 0.00 3 35 -0.13 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 4 35 0.13 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 5 17 0.00 -0.14 0.45 0.00 0.17 0.39 -0.43 0.00 0.00 6 17 0.00 0.14 0.45 0.00 0.17 -0.39 -0.43 0.00 0.00 7 17 0.00 -0.14 -0.45 0.00 -0.17 0.39 -0.43 0.00 0.00 8 17 0.00 0.14 -0.45 0.00 -0.17 -0.39 -0.43 0.00 0.00 7 8 9 A" A" A' Frequencies -- 111.3039 119.2785 122.7454 Red. masses -- 40.7574 45.4112 39.5966 Frc consts -- 0.2975 0.3807 0.3515 IR Inten -- 13.4149 0.0000 11.4965 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.15 0.34 0.00 0.00 0.00 -0.34 0.00 2 13 0.00 0.00 0.15 -0.34 0.00 0.00 0.00 -0.34 0.00 3 35 0.00 0.00 0.26 0.00 0.00 0.37 0.00 0.27 0.00 4 35 0.00 0.00 0.26 0.00 0.00 -0.37 0.00 0.27 0.00 5 17 0.00 0.28 -0.36 0.35 0.00 0.00 0.00 -0.18 -0.35 6 17 0.00 -0.28 -0.36 0.35 0.00 0.00 0.00 -0.18 0.35 7 17 0.00 -0.28 -0.36 -0.35 0.00 0.00 0.00 -0.18 0.35 8 17 0.00 0.28 -0.36 -0.35 0.00 0.00 0.00 -0.18 -0.35 10 11 12 A' A" A" Frequencies -- 149.9361 164.1619 218.6953 Red. masses -- 56.2312 31.9308 37.1466 Frc consts -- 0.7448 0.5070 1.0468 IR Inten -- 0.0000 0.0000 118.0554 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.29 0.67 0.00 0.00 0.00 0.00 0.47 2 13 0.00 0.00 -0.29 -0.67 0.00 0.00 0.00 0.00 0.47 3 35 0.51 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 -0.25 4 35 -0.51 0.00 0.00 0.00 0.00 0.22 0.00 0.00 -0.25 5 17 0.00 -0.25 0.13 0.01 0.00 0.00 0.00 0.31 0.11 6 17 0.00 0.25 0.13 0.01 0.00 0.00 0.00 -0.31 0.11 7 17 0.00 -0.25 -0.13 -0.01 0.00 0.00 0.00 -0.31 0.11 8 17 0.00 0.25 -0.13 -0.01 0.00 0.00 0.00 0.31 0.11 13 14 15 A' A' A" Frequencies -- 229.5959 304.3207 424.3092 Red. masses -- 35.9686 30.2869 30.5592 Frc consts -- 1.1171 1.6526 3.2416 IR Inten -- 0.0000 163.3982 305.2174 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.43 0.68 0.00 0.00 0.00 0.00 0.53 2 13 0.00 0.00 0.43 0.68 0.00 0.00 0.00 0.00 0.53 3 35 0.21 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.04 4 35 -0.21 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.04 5 17 0.00 0.35 0.11 -0.06 0.00 0.00 0.00 -0.28 -0.16 6 17 0.00 -0.35 0.11 -0.06 0.00 0.00 0.00 0.28 -0.16 7 17 0.00 0.35 -0.11 -0.06 0.00 0.00 0.00 0.28 -0.16 8 17 0.00 -0.35 -0.11 -0.06 0.00 0.00 0.00 -0.28 -0.16 16 17 18 A' A" A' Frequencies -- 452.6232 563.2276 571.7610 Red. masses -- 29.8356 29.1618 29.0794 Frc consts -- 3.6013 5.4504 5.6010 IR Inten -- 0.0000 0.0000 211.7338 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.57 0.00 0.60 0.00 0.00 0.61 0.00 2 13 0.00 0.00 -0.57 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.00 0.25 0.15 0.00 0.23 0.12 0.00 -0.23 -0.12 6 17 0.00 -0.25 0.15 0.00 0.23 -0.12 0.00 -0.23 0.12 7 17 0.00 0.25 -0.15 0.00 -0.23 0.12 0.00 -0.23 0.12 8 17 0.00 -0.25 -0.15 0.00 -0.23 -0.12 0.00 -0.23 -0.12 ------------------- - 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3691.390136646.623826672.49566 X 0.00000 1.00000 -0.00003 Y 0.00000 0.00003 1.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02346 0.01303 0.01298 Rotational constants (GHZ): 0.48891 0.27153 0.27047 Zero-point vibrational energy 22974.8 (Joules/Mol) 5.49110 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.88 75.70 105.00 114.79 134.55 (Kelvin) 135.70 160.14 171.62 176.60 215.72 236.19 314.65 330.34 437.85 610.49 651.22 810.36 822.64 Zero-point correction= 0.008751 (Hartree/Particle) Thermal correction to Energy= 0.022110 Thermal correction to Enthalpy= 0.023054 Thermal correction to Gibbs Free Energy= -0.036989 Sum of electronic and zero-point Energies= -90.453612 Sum of electronic and thermal Energies= -90.440253 Sum of electronic and thermal Enthalpies= -90.439309 Sum of electronic and thermal Free Energies= -90.499352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.874 37.603 126.371 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.459 Vibrational 12.097 31.642 49.445 Vibration 1 0.593 1.986 7.090 Vibration 2 0.596 1.977 4.717 Vibration 3 0.599 1.967 4.071 Vibration 4 0.600 1.963 3.896 Vibration 5 0.603 1.954 3.585 Vibration 6 0.603 1.953 3.568 Vibration 7 0.607 1.940 3.246 Vibration 8 0.609 1.933 3.112 Vibration 9 0.610 1.930 3.057 Vibration 10 0.618 1.903 2.673 Vibration 11 0.623 1.886 2.501 Vibration 12 0.646 1.813 1.970 Vibration 13 0.652 1.796 1.882 Vibration 14 0.695 1.666 1.393 Vibration 15 0.786 1.417 0.877 Vibration 16 0.811 1.355 0.788 Vibration 17 0.919 1.111 0.517 Vibration 18 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.103202D+18 17.013686 39.175461 Total V=0 0.109316D+22 21.038684 48.443360 Vib (Bot) 0.869226D+02 1.939133 4.465018 Vib (Bot) 1 0.130285D+02 1.114894 2.567137 Vib (Bot) 2 0.392775D+01 0.594144 1.368068 Vib (Bot) 3 0.282490D+01 0.451004 1.038475 Vib (Bot) 4 0.258132D+01 0.411843 0.948302 Vib (Bot) 5 0.219715D+01 0.341860 0.787162 Vib (Bot) 6 0.217825D+01 0.338108 0.778524 Vib (Bot) 7 0.183960D+01 0.264724 0.609549 Vib (Bot) 8 0.171357D+01 0.233901 0.538576 Vib (Bot) 9 0.166382D+01 0.221106 0.509116 Vib (Bot) 10 0.135239D+01 0.131103 0.301877 Vib (Bot) 11 0.122991D+01 0.089872 0.206938 Vib (Bot) 12 0.904966D+00 -0.043368 -0.099858 Vib (Bot) 13 0.858000D+00 -0.066513 -0.153151 Vib (Bot) 14 0.623394D+00 -0.205237 -0.472576 Vib (Bot) 15 0.412458D+00 -0.384621 -0.885622 Vib (Bot) 16 0.378067D+00 -0.422432 -0.972685 Vib (Bot) 17 0.275082D+00 -0.560538 -1.290688 Vib (Bot) 18 0.268709D+00 -0.570717 -1.314125 Vib (V=0) 0.920725D+06 5.964130 13.732917 Vib (V=0) 1 0.135381D+02 1.131557 2.605505 Vib (V=0) 2 0.445945D+01 0.649281 1.495026 Vib (V=0) 3 0.336881D+01 0.527477 1.214560 Vib (V=0) 4 0.312930D+01 0.495448 1.140810 Vib (V=0) 5 0.275333D+01 0.439857 1.012809 Vib (V=0) 6 0.273490D+01 0.436942 1.006096 Vib (V=0) 7 0.240634D+01 0.381357 0.878107 Vib (V=0) 8 0.228502D+01 0.358891 0.826376 Vib (V=0) 9 0.223732D+01 0.349729 0.805280 Vib (V=0) 10 0.194186D+01 0.288219 0.663648 Vib (V=0) 11 0.182766D+01 0.261894 0.603034 Vib (V=0) 12 0.153391D+01 0.185799 0.427818 Vib (V=0) 13 0.149306D+01 0.174077 0.400826 Vib (V=0) 14 0.129914D+01 0.113655 0.261700 Vib (V=0) 15 0.114817D+01 0.060005 0.138167 Vib (V=0) 16 0.112684D+01 0.051864 0.119421 Vib (V=0) 17 0.107067D+01 0.029658 0.068289 Vib (V=0) 18 0.106763D+01 0.028421 0.065442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.458022D+07 6.660886 15.337257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000048 -0.000000038 0.000000057 2 13 -0.000000048 -0.000000038 0.000000057 3 35 0.000000000 0.000000014 -0.000000074 4 35 0.000000000 -0.000000010 -0.000000039 5 17 0.000000030 0.000000044 -0.000000006 6 17 0.000000012 -0.000000008 0.000000005 7 17 -0.000000030 0.000000044 -0.000000006 8 17 -0.000000012 -0.000000008 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000074 RMS 0.000000034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000053 RMS 0.000000021 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 --- 0.00170 0.01641 0.02637 0.02848 0.02940 Eigenvalues --- 0.03798 0.04755 0.04975 0.05249 0.05743 Eigenvalues --- 0.06159 0.07163 0.07532 0.10557 0.14367 Eigenvalues --- 0.14384 0.14470 0.14581 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.20D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R2 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R3 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R4 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R5 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R6 4.89020 0.00000 0.00000 0.00000 0.00000 4.89020 R7 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 R8 4.12052 0.00000 0.00000 0.00000 0.00000 4.12052 A1 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A2 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A3 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A4 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A5 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A6 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A7 1.55563 0.00000 0.00000 0.00000 0.00000 1.55563 A8 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A9 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A10 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A11 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A12 2.14533 0.00000 0.00000 0.00000 0.00000 2.14533 A13 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 A14 1.58597 0.00000 0.00000 0.00000 0.00000 1.58597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D3 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D6 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 D9 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93539 0.00000 0.00000 0.00000 0.00000 -1.93539 D12 1.93539 0.00000 0.00000 0.00000 0.00000 1.93539 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.137772D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5878 -DE/DX = 0.0 ! ! R2 R(1,4) 2.5878 -DE/DX = 0.0 ! ! R3 R(1,7) 2.1805 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1805 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5878 -DE/DX = 0.0 ! ! R6 R(2,4) 2.5878 -DE/DX = 0.0 ! ! R7 R(2,5) 2.1805 -DE/DX = 0.0 ! ! R8 R(2,6) 2.1805 -DE/DX = 0.0 ! ! A1 A(3,1,4) 89.1309 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.9011 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.9012 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.9012 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.9011 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.9182 -DE/DX = 0.0 ! ! A7 A(3,2,4) 89.1309 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.9011 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.9012 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.9012 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.9011 -DE/DX = 0.0 ! ! A12 A(5,2,6) 122.9182 -DE/DX = 0.0 ! ! A13 A(1,3,2) 90.8691 -DE/DX = 0.0 ! ! A14 A(1,4,2) 90.8692 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) -110.8896 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 110.8895 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) 110.8895 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -110.8895 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 110.8896 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) -110.8895 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) -110.8895 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) 110.8895 -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 1 frequency||0,1|Al,1.8436643572,0.0000009473,-0.000 0008652|Al,-1.8436645157,0.0000009473,-0.0000008652|Br,-0.0000000793,- 0.0000009234,1.815907605|Br,-0.0000000793,0.0000017728,-1.8159077077|C l,-2.8854701066,-1.9155032781,-0.0000013638|Cl,-2.8854692593,1.9155054 061,-0.0000002197|Cl,2.8854699481,-1.9155032781,-0.0000013638|Cl,2.885 4691007,1.9155054061,-0.0000002197||Version=EM64W-G09RevD.01|State=1-A '|HF=-90.462363|RMSD=9.442e-009|RMSF=3.388e-008|ZeroPoint=0.0087506|Th ermal=0.0221096|Dipole=0.,0.0000011,-0.0000041|DipoleDeriv=2.247204,0. 0000001,0.,0.0000002,1.5686305,0.,0.0000003,0.,1.4183112,2.247204,-0.0 000001,0.,-0.0000002,1.5686305,0.,-0.0000003,0.,1.4183112,-1.0529431,0 .,0.,0.,-0.341089,0.0000003,0.,0.0000002,-0.6510173,-1.0529439,0.,0.,0 .,-0.3410884,0.0000002,0.,0.,-0.6510164,-0.5971304,-0.0971732,0.,-0.20 33873,-0.6137709,-0.0000001,-0.0000001,-0.0000001,-0.3836472,-0.597130 1,0.0971731,0.,0.2033873,-0.6137709,0.,0.,0.,-0.3836471,-0.5971304,0.0 971732,0.,0.2033873,-0.6137709,-0.0000001,0.0000001,-0.0000001,-0.3836 472,-0.5971301,-0.0971731,0.,-0.2033873,-0.6137709,0.,0.,0.,-0.3836471 |Polar=130.9115506,0.,106.624183,0.,-0.0000124,82.3589552|PG=CS [SG(Br 2),X(Al2Cl4)]|NImag=0||0.12470677,0.00000004,0.22543745,0.00000011,0.0 0000004,0.05046948,-0.01687283,0.,0.,0.12470677,0.,0.00550215,-0.00000 002,-0.00000004,0.22543745,0.,-0.00000002,0.02744218,-0.00000011,0.000 00004,0.05046948,-0.02059510,-0.00000001,0.00676459,-0.02059510,0.0000 0001,-0.00676459,0.04620255,-0.00000002,-0.00645558,0.00000002,0.00000 002,-0.00645558,0.00000002,0.,0.01076172,0.01750286,0.00000002,-0.0284 6425,-0.01750286,0.00000002,-0.02846425,0.,-0.00000006,0.06994300,-0.0 2059520,0.,-0.00676469,-0.02059520,0.,0.00676469,0.00660486,0.,0.,0.04 620278,0.,-0.00645555,0.,0.,-0.00645555,0.,0.,0.00286586,0.00000001,0. ,0.01076169,-0.01750297,0.,-0.02846433,0.01750297,0.,-0.02846433,0.,0. 00000001,-0.01552107,0.,-0.00000003,0.06994316,0.00214808,0.00019082,0 .,-0.03546991,-0.05471666,-0.00000001,-0.00290430,-0.00283043,-0.00126 410,-0.00290430,-0.00283043,0.00126409,0.03905685,0.00153549,-0.001152 28,0.,-0.05086270,-0.10786189,-0.00000002,-0.00190820,-0.00017911,0.00 026674,-0.00190821,-0.00017911,-0.00026674,0.05701499,0.11252850,0.,0. ,-0.00369587,-0.00000001,-0.00000003,-0.00679568,-0.00406911,-0.001872 95,0.00062664,0.00406911,0.00187295,0.00062664,0.00000001,0.00000003,0 .00588605,0.00214808,-0.00019082,0.,-0.03546989,0.05471668,0.00000002, -0.00290429,0.00283043,-0.00126409,-0.00290431,0.00283044,0.00126410,0 .00092998,-0.00325916,0.,0.03905683,-0.00153549,-0.00115228,0.,0.05086 273,-0.10786201,-0.00000004,0.00190820,-0.00017911,-0.00026674,0.00190 821,-0.00017911,0.00026674,0.00325915,-0.00371830,0.,-0.05701501,0.112 52863,0.,0.,-0.00369587,0.00000002,-0.00000004,-0.00679566,-0.00406911 ,0.00187295,0.00062664,0.00406912,-0.00187295,0.00062664,0.,0.,0.00228 188,-0.00000003,0.00000004,0.00588604,-0.03546991,0.05471666,0.0000000 1,0.00214808,-0.00019082,0.,-0.00290430,0.00283043,0.00126410,-0.00290 430,0.00283043,-0.00126409,-0.00045121,-0.00026238,0.,-0.00040518,0.00 034982,0.,0.03905685,0.05086270,-0.10786189,-0.00000002,-0.00153549,-0 .00115228,0.,0.00190820,-0.00017911,0.00026674,0.00190821,-0.00017911, -0.00026674,0.00026238,0.00057754,0.,0.00034982,-0.00001535,0.,-0.0570 1499,0.11252850,0.00000001,-0.00000003,-0.00679568,0.,0.,-0.00369587,0 .00406911,-0.00187295,0.00062664,-0.00406911,0.00187295,0.00062664,0., 0.,0.00050533,0.,0.,0.00056500,-0.00000001,0.00000003,0.00588605,-0.03 546989,-0.05471668,-0.00000002,0.00214808,0.00019082,0.,-0.00290429,-0 .00283043,0.00126409,-0.00290431,-0.00283044,-0.00126410,-0.00040518,- 0.00034982,0.,-0.00045121,0.00026238,0.,0.00092998,0.00325916,0.,0.039 05683,-0.05086273,-0.10786201,-0.00000004,0.00153549,-0.00115228,0.,-0 .00190820,-0.00017911,-0.00026674,-0.00190821,-0.00017911,0.00026674,- 0.00034982,-0.00001535,0.,-0.00026238,0.00057754,0.,-0.00325915,-0.003 71830,0.,0.05701501,0.11252863,-0.00000002,-0.00000004,-0.00679566,0., 0.,-0.00369587,0.00406911,0.00187295,0.00062664,-0.00406912,-0.0018729 5,0.00062664,0.,0.,0.00056500,0.,0.,0.00050533,0.,0.,0.00228188,0.0000 0003,0.00000004,0.00588604||-0.00000005,0.00000004,-0.00000006,0.00000 005,0.00000004,-0.00000006,0.,-0.00000001,0.00000007,0.,0.,0.00000004, -0.00000003,-0.00000004,0.,-0.00000001,0.,0.,0.00000003,-0.00000004,0. ,0.00000001,0.,0.|||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 15:46:00 2014.