Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3244. 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 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 Cl 0. 0.44269 1.64235 Cl 0. 0.44268 -1.64235 Al 1.77893 0.46732 0. Al -1.77893 0.46732 0. Br -2.93177 -1.56344 0. Br 2.93176 -1.56344 0. Cl 2.74993 2.41881 0. Cl -2.74992 2.41881 0. Add virtual bond connecting atoms Al4 and Cl2 Dist= 4.58D+00. Add virtual bond connecting atoms Al4 and Cl1 Dist= 4.58D+00. Add virtual bond connecting atoms Al3 and Cl1 Dist= 4.58D+00. Add virtual bond connecting atoms Al3 and Cl2 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4213 estimate D2E/DX2 ! ! R2 R(1,4) 2.4213 estimate D2E/DX2 ! ! R3 R(2,3) 2.4213 estimate D2E/DX2 ! ! R4 R(2,4) 2.4213 estimate D2E/DX2 ! ! R5 R(3,6) 2.3352 estimate D2E/DX2 ! ! R6 R(3,7) 2.1797 estimate D2E/DX2 ! ! R7 R(4,5) 2.3352 estimate D2E/DX2 ! ! R8 R(4,8) 2.1797 estimate D2E/DX2 ! ! A1 A(3,1,4) 94.5658 estimate D2E/DX2 ! ! A2 A(3,2,4) 94.5659 estimate D2E/DX2 ! ! A3 A(1,3,2) 85.4222 estimate D2E/DX2 ! ! A4 A(1,3,6) 110.7239 estimate D2E/DX2 ! ! A5 A(1,3,7) 109.6578 estimate D2E/DX2 ! ! A6 A(2,3,6) 110.724 estimate D2E/DX2 ! ! A7 A(2,3,7) 109.6578 estimate D2E/DX2 ! ! A8 A(6,3,7) 123.9638 estimate D2E/DX2 ! ! A9 A(1,4,2) 85.4223 estimate D2E/DX2 ! ! A10 A(1,4,5) 110.724 estimate D2E/DX2 ! ! A11 A(1,4,8) 109.6577 estimate D2E/DX2 ! ! A12 A(2,4,5) 110.7239 estimate D2E/DX2 ! ! A13 A(2,4,8) 109.6578 estimate D2E/DX2 ! ! A14 A(5,4,8) 123.9637 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -1.1697 estimate D2E/DX2 ! ! D2 D(4,1,3,6) -111.6119 estimate D2E/DX2 ! ! D3 D(4,1,3,7) 108.0847 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 1.1697 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 111.6119 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -108.0848 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 1.1697 estimate D2E/DX2 ! ! D8 D(4,2,3,6) 111.6119 estimate D2E/DX2 ! ! D9 D(4,2,3,7) -108.0847 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -1.1697 estimate D2E/DX2 ! ! D11 D(3,2,4,5) -111.612 estimate D2E/DX2 ! ! D12 D(3,2,4,8) 108.0846 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 17 0 0.000000 0.442685 1.642348 2 17 0 -0.000001 0.442682 -1.642346 3 13 0 1.778933 0.467320 -0.000001 4 13 0 -1.778931 0.467320 0.000000 5 35 0 -2.931765 -1.563443 -0.000001 6 35 0 2.931763 -1.563444 0.000002 7 17 0 2.749928 2.418808 -0.000004 8 17 0 -2.749924 2.418809 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421264 2.421262 0.000000 4 Al 2.421262 2.421260 3.557864 0.000000 5 Br 3.913707 3.913703 5.129783 2.335171 0.000000 6 Br 3.913705 3.913705 2.335170 5.129780 5.863528 7 Cl 3.763574 3.763572 2.179710 4.931417 6.938297 8 Cl 3.763569 3.763570 4.931415 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986401 0.000000 8 Cl 6.938293 5.499852 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 17 0 0.000000 0.442685 1.642348 2 17 0 -0.000001 0.442682 -1.642346 3 13 0 1.778933 0.467320 -0.000001 4 13 0 -1.778931 0.467320 0.000000 5 35 0 -2.931765 -1.563442 -0.000001 6 35 0 2.931763 -1.563445 0.000002 7 17 0 2.749929 2.418807 -0.000004 8 17 0 -2.749923 2.418810 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014589 0.2251197 0.1757556 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 139.8252727399 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= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-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) = -90.4728551344 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 3.7537 ********************************************************************** 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 -- -0.90659 -0.88172 -0.84348 -0.84188 -0.79858 Alpha occ. eigenvalues -- -0.79790 -0.52162 -0.49907 -0.46335 -0.43823 Alpha occ. eigenvalues -- -0.43299 -0.41993 -0.40335 -0.40243 -0.39917 Alpha occ. eigenvalues -- -0.38345 -0.36303 -0.35852 -0.35778 -0.35648 Alpha occ. eigenvalues -- -0.33651 -0.33558 -0.33413 -0.33364 Alpha virt. eigenvalues -- -0.12035 -0.09743 -0.06994 -0.01255 -0.01242 Alpha virt. eigenvalues -- -0.00657 0.01556 0.02830 0.14261 0.14944 Alpha virt. eigenvalues -- 0.16004 0.16283 0.19033 0.19590 0.48485 Alpha virt. eigenvalues -- 0.48585 0.49774 0.50770 0.52377 0.54285 Alpha virt. eigenvalues -- 0.60860 0.63193 0.69006 0.69564 0.69660 Alpha virt. eigenvalues -- 0.70515 0.74058 0.74174 0.75257 0.76353 Alpha virt. eigenvalues -- 0.79932 0.80204 3.53472 6.25452 6.74732 Alpha virt. eigenvalues -- 6.86105 8.39211 9.82217 18.72414 18.98667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206387 -0.043813 0.121539 0.121539 -0.015116 -0.015116 2 Cl -0.043813 7.206387 0.121539 0.121539 -0.015116 -0.015116 3 Al 0.121539 0.121539 1.264544 -0.068103 -0.003604 0.351336 4 Al 0.121539 0.121539 -0.068103 1.264544 0.351336 -0.003604 5 Br -0.015116 -0.015116 -0.003604 0.351336 6.935212 0.000015 6 Br -0.015116 -0.015116 0.351336 -0.003604 0.000015 6.935211 7 Cl -0.012971 -0.012971 0.315130 -0.002889 0.000000 -0.013947 8 Cl -0.012972 -0.012972 -0.002889 0.315130 -0.013947 0.000000 7 8 1 Cl -0.012971 -0.012972 2 Cl -0.012971 -0.012972 3 Al 0.315130 -0.002889 4 Al -0.002889 0.315130 5 Br 0.000000 -0.013947 6 Br -0.013947 0.000000 7 Cl 7.039901 0.000001 8 Cl 0.000001 7.039902 Mulliken charges: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900507 4 Al 0.900507 5 Br -0.238779 6 Br -0.238778 7 Cl -0.312252 8 Cl -0.312252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900507 4 Al 0.900507 5 Br -0.238779 6 Br -0.238778 7 Cl -0.312252 8 Cl -0.312252 Electronic spatial extent (au): = 1688.8701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9631 Z= 0.0000 Tot= 0.9631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.5279 YY= -116.7764 ZZ= -104.9379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7805 YY= -5.0290 ZZ= 6.8095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -122.6810 ZZZ= 0.0000 XYY= 0.0000 XXY= -46.5795 XXZ= 0.0000 XZZ= 0.0000 YZZ= -31.8398 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3435.2986 YYYY= -1562.1656 ZZZZ= -554.5784 XXXY= -0.0002 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -893.3872 XXZZ= -616.6256 YYZZ= -345.0560 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.398252727399D+02 E-N=-4.584026031769D+02 KE= 3.285451359603D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. 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 17 0.000000164 -0.000000013 -0.000000152 2 17 0.000000171 0.000000015 -0.000000185 3 13 -0.000000154 0.000000010 0.000000182 4 13 -0.000000255 -0.000000155 0.000000187 5 35 0.000000090 0.000000135 0.000000013 6 35 0.000000038 -0.000000060 -0.000000015 7 17 -0.000000017 0.000000016 -0.000000001 8 17 -0.000000038 0.000000052 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000255 RMS 0.000000118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000067 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 --- 0.00231 0.09992 0.09992 0.10996 0.10998 Eigenvalues --- 0.11259 0.11852 0.12314 0.12338 0.12393 Eigenvalues --- 0.12431 0.12470 0.16650 0.17766 0.18145 Eigenvalues --- 0.20096 0.20096 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30887166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57553 0.00000 0.00000 0.00000 0.00000 4.57552 R2 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R3 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R4 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A5 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A6 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A7 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A11 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D2 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D3 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 D4 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 D6 -1.88643 0.00000 0.00000 0.00000 0.00000 -1.88643 D7 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94799 0.00000 0.00000 0.00000 0.00000 1.94799 D9 -1.88643 0.00000 0.00000 0.00000 0.00000 -1.88643 D10 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D11 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D12 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.487754D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4213 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4213 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4213 -DE/DX = 0.0 ! ! R4 R(2,4) 2.4213 -DE/DX = 0.0 ! ! R5 R(3,6) 2.3352 -DE/DX = 0.0 ! ! R6 R(3,7) 2.1797 -DE/DX = 0.0 ! ! R7 R(4,5) 2.3352 -DE/DX = 0.0 ! ! R8 R(4,8) 2.1797 -DE/DX = 0.0 ! ! A1 A(3,1,4) 94.5658 -DE/DX = 0.0 ! ! A2 A(3,2,4) 94.5659 -DE/DX = 0.0 ! ! A3 A(1,3,2) 85.4222 -DE/DX = 0.0 ! ! A4 A(1,3,6) 110.7239 -DE/DX = 0.0 ! ! A5 A(1,3,7) 109.6578 -DE/DX = 0.0 ! ! A6 A(2,3,6) 110.724 -DE/DX = 0.0 ! ! A7 A(2,3,7) 109.6578 -DE/DX = 0.0 ! ! A8 A(6,3,7) 123.9638 -DE/DX = 0.0 ! ! A9 A(1,4,2) 85.4223 -DE/DX = 0.0 ! ! A10 A(1,4,5) 110.724 -DE/DX = 0.0 ! ! A11 A(1,4,8) 109.6577 -DE/DX = 0.0 ! ! A12 A(2,4,5) 110.7239 -DE/DX = 0.0 ! ! A13 A(2,4,8) 109.6578 -DE/DX = 0.0 ! ! A14 A(5,4,8) 123.9637 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -1.1697 -DE/DX = 0.0 ! ! D2 D(4,1,3,6) -111.6119 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 108.0847 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 1.1697 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 111.6119 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -108.0848 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 1.1697 -DE/DX = 0.0 ! ! D8 D(4,2,3,6) 111.6119 -DE/DX = 0.0 ! ! D9 D(4,2,3,7) -108.0847 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -1.1697 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) -111.612 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) 108.0846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.442685 1.642348 2 17 0 -0.000001 0.442682 -1.642346 3 13 0 1.778933 0.467320 -0.000001 4 13 0 -1.778931 0.467320 0.000000 5 35 0 -2.931765 -1.563443 -0.000001 6 35 0 2.931763 -1.563444 0.000002 7 17 0 2.749928 2.418808 -0.000004 8 17 0 -2.749924 2.418809 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421264 2.421262 0.000000 4 Al 2.421262 2.421260 3.557864 0.000000 5 Br 3.913707 3.913703 5.129783 2.335171 0.000000 6 Br 3.913705 3.913705 2.335170 5.129780 5.863528 7 Cl 3.763574 3.763572 2.179710 4.931417 6.938297 8 Cl 3.763569 3.763570 4.931415 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986401 0.000000 8 Cl 6.938293 5.499852 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 17 0 0.000000 0.442685 1.642348 2 17 0 -0.000001 0.442682 -1.642346 3 13 0 1.778933 0.467320 -0.000001 4 13 0 -1.778931 0.467320 0.000000 5 35 0 -2.931765 -1.563442 -0.000001 6 35 0 2.931763 -1.563445 0.000002 7 17 0 2.749929 2.418807 -0.000004 8 17 0 -2.749923 2.418810 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014589 0.2251197 0.1757556 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|Cl,0.,0.442685,1.642348|Cl,-0.000001,0. 442682,-1.642346|Al,1.778933,0.46732,-0.000001|Al,-1.778931,0.46732,0. |Br,-2.931765,-1.563443,-0.000001|Br,2.931763,-1.563444,0.000002|Cl,2. 749928,2.418808,-0.000004|Cl,-2.749924,2.418809,0.000002||Version=EM64 W-G09RevD.01|State=1-A|HF=-90.4728551|RMSD=6.969e-009|RMSF=1.177e-007| Dipole=0.0000086,-0.3789134,-0.0000039|Quadrupole=-1.3237595,-3.738906 1,5.0626657,0.0000018,0.0000047,-0.0000032|PG=C01 [X(Al2Br2Cl4)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) 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 16:00:14 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 2 freq.chk" ------------------ Isomer 2 frequency ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.442685,1.642348 Cl,0,-0.000001,0.442682,-1.642346 Al,0,1.778933,0.46732,-0.000001 Al,0,-1.778931,0.46732,0. Br,0,-2.931765,-1.563443,-0.000001 Br,0,2.931763,-1.563444,0.000002 Cl,0,2.749928,2.418808,-0.000004 Cl,0,-2.749924,2.418809,0.000002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4213 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4213 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.4213 calculate D2E/DX2 analytically ! ! R4 R(2,4) 2.4213 calculate D2E/DX2 analytically ! ! R5 R(3,6) 2.3352 calculate D2E/DX2 analytically ! ! R6 R(3,7) 2.1797 calculate D2E/DX2 analytically ! ! R7 R(4,5) 2.3352 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.1797 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 94.5658 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 94.5659 calculate D2E/DX2 analytically ! ! A3 A(1,3,2) 85.4222 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 110.7239 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 109.6578 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 110.724 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 109.6578 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 123.9638 calculate D2E/DX2 analytically ! ! A9 A(1,4,2) 85.4223 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 110.724 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 109.6577 calculate D2E/DX2 analytically ! ! A12 A(2,4,5) 110.7239 calculate D2E/DX2 analytically ! ! A13 A(2,4,8) 109.6578 calculate D2E/DX2 analytically ! ! A14 A(5,4,8) 123.9637 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -1.1697 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,6) -111.6119 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,7) 108.0847 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 1.1697 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 111.6119 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,8) -108.0848 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) 1.1697 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,6) 111.6119 calculate D2E/DX2 analytically ! ! D9 D(4,2,3,7) -108.0847 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) -1.1697 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,5) -111.612 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,8) 108.0846 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 17 0 0.000000 0.442685 1.642348 2 17 0 -0.000001 0.442682 -1.642346 3 13 0 1.778933 0.467320 -0.000001 4 13 0 -1.778931 0.467320 0.000000 5 35 0 -2.931765 -1.563443 -0.000001 6 35 0 2.931763 -1.563444 0.000002 7 17 0 2.749928 2.418808 -0.000004 8 17 0 -2.749924 2.418809 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284694 0.000000 3 Al 2.421264 2.421262 0.000000 4 Al 2.421262 2.421260 3.557864 0.000000 5 Br 3.913707 3.913703 5.129783 2.335171 0.000000 6 Br 3.913705 3.913705 2.335170 5.129780 5.863528 7 Cl 3.763574 3.763572 2.179710 4.931417 6.938297 8 Cl 3.763569 3.763570 4.931415 2.179710 3.986402 6 7 8 6 Br 0.000000 7 Cl 3.986401 0.000000 8 Cl 6.938293 5.499852 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 17 0 0.000000 0.442685 1.642348 2 17 0 -0.000001 0.442682 -1.642346 3 13 0 1.778933 0.467320 -0.000001 4 13 0 -1.778931 0.467320 0.000000 5 35 0 -2.931765 -1.563442 -0.000001 6 35 0 2.931763 -1.563445 0.000002 7 17 0 2.749929 2.418807 -0.000004 8 17 0 -2.749923 2.418810 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014589 0.2251197 0.1757556 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 139.8252727399 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= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "H:\Mini Project\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) = -90.4728551344 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 3.7537 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= 1113. 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= 1.42D+02 5.86D+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= 1.28D+01 8.43D-01. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 6.67D-02 7.39D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 1.59D-04 3.42D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 2.22D-07 1.60D-04. 12 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 1.48D-10 2.77D-06. 3 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 1.29D-13 7.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 135 with 27 vectors. Isotropic polarizability for W= 0.000000 102.56 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 -- -0.90659 -0.88172 -0.84348 -0.84188 -0.79858 Alpha occ. eigenvalues -- -0.79790 -0.52162 -0.49907 -0.46335 -0.43823 Alpha occ. eigenvalues -- -0.43299 -0.41993 -0.40335 -0.40243 -0.39917 Alpha occ. eigenvalues -- -0.38345 -0.36303 -0.35852 -0.35778 -0.35648 Alpha occ. eigenvalues -- -0.33651 -0.33558 -0.33413 -0.33364 Alpha virt. eigenvalues -- -0.12035 -0.09743 -0.06994 -0.01255 -0.01242 Alpha virt. eigenvalues -- -0.00657 0.01556 0.02830 0.14261 0.14944 Alpha virt. eigenvalues -- 0.16004 0.16283 0.19033 0.19590 0.48485 Alpha virt. eigenvalues -- 0.48585 0.49774 0.50770 0.52377 0.54285 Alpha virt. eigenvalues -- 0.60860 0.63193 0.69006 0.69564 0.69660 Alpha virt. eigenvalues -- 0.70515 0.74058 0.74174 0.75257 0.76353 Alpha virt. eigenvalues -- 0.79932 0.80204 3.53472 6.25452 6.74732 Alpha virt. eigenvalues -- 6.86105 8.39211 9.82217 18.72414 18.98667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206387 -0.043813 0.121539 0.121540 -0.015116 -0.015116 2 Cl -0.043813 7.206387 0.121539 0.121539 -0.015116 -0.015116 3 Al 0.121539 0.121539 1.264543 -0.068103 -0.003604 0.351336 4 Al 0.121540 0.121539 -0.068103 1.264543 0.351336 -0.003604 5 Br -0.015116 -0.015116 -0.003604 0.351336 6.935212 0.000015 6 Br -0.015116 -0.015116 0.351336 -0.003604 0.000015 6.935211 7 Cl -0.012971 -0.012971 0.315130 -0.002889 0.000000 -0.013947 8 Cl -0.012972 -0.012972 -0.002889 0.315130 -0.013947 0.000000 7 8 1 Cl -0.012971 -0.012972 2 Cl -0.012971 -0.012972 3 Al 0.315130 -0.002889 4 Al -0.002889 0.315130 5 Br 0.000000 -0.013947 6 Br -0.013947 0.000000 7 Cl 7.039901 0.000001 8 Cl 0.000001 7.039902 Mulliken charges: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900508 4 Al 0.900507 5 Br -0.238779 6 Br -0.238778 7 Cl -0.312252 8 Cl -0.312252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900508 4 Al 0.900507 5 Br -0.238779 6 Br -0.238778 7 Cl -0.312252 8 Cl -0.312252 APT charges: 1 1 Cl -0.770592 2 Cl -0.770592 3 Al 1.761032 4 Al 1.761032 5 Br -0.459461 6 Br -0.459461 7 Cl -0.530979 8 Cl -0.530979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.770592 2 Cl -0.770592 3 Al 1.761032 4 Al 1.761032 5 Br -0.459461 6 Br -0.459461 7 Cl -0.530979 8 Cl -0.530979 Electronic spatial extent (au): = 1688.8701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9631 Z= 0.0000 Tot= 0.9631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.5279 YY= -116.7764 ZZ= -104.9379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7805 YY= -5.0290 ZZ= 6.8095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -122.6810 ZZZ= 0.0000 XYY= 0.0000 XXY= -46.5795 XXZ= 0.0000 XZZ= 0.0000 YZZ= -31.8398 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3435.2988 YYYY= -1562.1656 ZZZZ= -554.5784 XXXY= -0.0002 XXXZ= 0.0003 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -893.3873 XXZZ= -616.6256 YYZZ= -345.0560 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.398252727399D+02 E-N=-4.584026028313D+02 KE= 3.285451363552D+01 Exact polarizability: 121.291 0.000 122.776 0.000 0.000 63.599 Approx polarizability: 140.567 0.000 183.837 0.000 0.000 86.737 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. 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 1.1339 1.5736 2.8373 Low frequencies --- 17.4813 42.2312 69.7911 Diagonal vibrational polarizability: 141.8893520 62.3851782 60.7485238 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 -- 17.4813 42.2311 69.7911 Red. masses -- 51.8304 43.0625 42.3547 Frc consts -- 0.0093 0.0452 0.1215 IR Inten -- 0.2242 0.0000 0.0038 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.38 0.00 -0.11 0.00 0.00 0.00 0.13 -0.08 2 17 0.00 0.38 0.00 0.11 0.00 0.00 0.00 0.13 0.08 3 13 0.00 0.09 0.00 0.00 0.00 0.12 0.11 -0.03 0.00 4 13 0.00 0.09 0.00 0.00 0.00 -0.12 -0.11 -0.03 0.00 5 35 0.41 -0.15 0.00 0.00 0.00 0.31 -0.29 0.06 0.00 6 35 -0.41 -0.15 0.00 0.00 0.00 -0.31 0.29 0.06 0.00 7 17 0.38 -0.11 0.00 0.00 0.00 0.62 0.56 -0.24 0.00 8 17 -0.38 -0.11 0.00 0.00 0.00 -0.62 -0.56 -0.24 0.00 4 5 6 A A A Frequencies -- 83.6800 89.2930 106.1971 Red. masses -- 42.0603 37.9010 37.9756 Frc consts -- 0.1735 0.1780 0.2523 IR Inten -- 0.0001 2.6893 20.2127 Atom AN X Y Z X Y Z X Y Z 1 17 -0.14 0.00 0.00 0.00 0.57 0.30 0.31 0.00 0.00 2 17 -0.14 0.00 0.00 0.00 -0.57 0.30 0.31 0.00 0.00 3 13 -0.13 -0.36 0.00 0.00 0.00 0.22 0.30 0.04 0.00 4 13 -0.13 0.36 0.00 0.00 0.00 0.22 0.30 -0.04 0.00 5 35 0.29 0.15 0.00 0.00 0.00 -0.21 -0.08 0.21 0.00 6 35 0.29 -0.15 0.00 0.00 0.00 -0.21 -0.08 -0.21 0.00 7 17 -0.42 -0.23 0.00 0.00 0.00 0.00 -0.35 0.37 0.00 8 17 -0.42 0.23 0.00 0.00 0.00 0.00 -0.35 -0.37 0.00 7 8 9 A A A Frequencies -- 106.5774 138.3740 143.6779 Red. masses -- 34.2626 30.7127 40.7867 Frc consts -- 0.2293 0.3465 0.4961 IR Inten -- 8.9978 0.0000 12.9505 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.33 0.37 -0.33 0.00 0.00 0.00 0.57 -0.01 2 17 0.00 0.33 0.37 0.33 0.00 0.00 0.00 0.57 0.01 3 13 0.00 0.00 0.26 0.00 0.00 0.56 0.05 -0.15 0.00 4 13 0.00 0.00 0.26 0.00 0.00 -0.56 -0.05 -0.15 0.00 5 35 0.00 0.00 -0.06 0.00 0.00 0.09 -0.17 -0.20 0.00 6 35 0.00 0.00 -0.06 0.00 0.00 -0.09 0.17 -0.20 0.00 7 17 0.00 0.00 -0.43 0.00 0.00 -0.25 -0.29 0.01 0.00 8 17 0.00 0.00 -0.43 0.00 0.00 0.25 0.29 0.01 0.00 10 11 12 A A A Frequencies -- 180.0674 220.5736 249.7765 Red. masses -- 35.4235 31.7171 38.5917 Frc consts -- 0.6767 0.9092 1.4186 IR Inten -- 2.4599 0.0000 40.1022 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.12 0.29 0.54 0.00 0.00 0.52 0.00 0.00 2 17 0.00 0.12 -0.29 -0.54 0.00 0.00 0.52 0.00 0.00 3 13 -0.38 -0.17 0.00 0.00 0.00 0.45 -0.11 -0.17 0.00 4 13 0.38 -0.17 0.00 0.00 0.00 -0.45 -0.11 0.17 0.00 5 35 0.03 0.19 0.00 0.00 0.00 -0.02 -0.11 -0.19 0.00 6 35 -0.03 0.19 0.00 0.00 0.00 0.02 -0.11 0.19 0.00 7 17 -0.12 -0.42 0.00 0.00 0.00 0.05 -0.19 -0.33 0.00 8 17 0.12 -0.42 0.00 0.00 0.00 -0.05 -0.19 0.33 0.00 13 14 15 A A A Frequencies -- 272.7274 346.5517 387.5317 Red. masses -- 36.5747 29.3147 30.4138 Frc consts -- 1.6028 2.0743 2.6911 IR Inten -- 2.1168 135.4621 419.0268 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.04 0.62 0.00 0.00 -0.38 -0.21 0.00 0.00 2 17 0.00 -0.04 -0.62 0.00 0.00 -0.38 -0.21 0.00 0.00 3 13 -0.03 0.12 0.00 0.00 0.00 0.60 0.61 -0.19 0.00 4 13 0.03 0.12 0.00 0.00 0.00 0.60 0.61 0.19 0.00 5 35 -0.07 -0.13 0.00 0.00 0.00 -0.02 -0.07 -0.13 0.00 6 35 0.07 -0.13 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 7 17 0.15 0.23 0.00 0.00 0.00 -0.04 -0.09 -0.15 0.00 8 17 -0.15 0.23 0.00 0.00 0.00 -0.04 -0.09 0.15 0.00 16 17 18 A A A Frequencies -- 434.1554 532.1238 545.2351 Red. masses -- 29.4432 29.4526 29.2825 Frc consts -- 3.2698 4.9136 5.1289 IR Inten -- 20.5995 13.3956 220.8245 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.02 0.18 -0.01 0.00 0.00 0.00 -0.02 0.02 2 17 0.00 0.02 -0.18 -0.01 0.00 0.00 0.00 -0.02 -0.02 3 13 0.63 -0.20 0.00 0.11 0.60 0.00 0.14 0.60 0.00 4 13 -0.63 -0.20 0.00 0.11 -0.60 0.00 -0.14 0.60 0.00 5 35 0.07 0.11 0.00 0.04 0.07 0.00 -0.03 -0.06 0.00 6 35 -0.07 0.11 0.00 0.04 -0.07 0.00 0.03 -0.06 0.00 7 17 -0.08 -0.10 0.00 -0.15 -0.31 0.00 -0.14 -0.30 0.00 8 17 0.08 -0.10 0.00 -0.15 0.31 0.00 0.14 -0.30 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 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 -- 3598.981368016.80593********** 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) 0.02407 0.01080 0.00843 Rotational constants (GHZ): 0.50146 0.22512 0.17576 Zero-point vibrational energy 23722.2 (Joules/Mol) 5.66975 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.15 60.76 100.41 120.40 128.47 (Kelvin) 152.79 153.34 199.09 206.72 259.08 317.36 359.37 392.39 498.61 557.57 624.65 765.61 784.47 Zero-point correction= 0.009035 (Hartree/Particle) Thermal correction to Energy= 0.022125 Thermal correction to Enthalpy= 0.023070 Thermal correction to Gibbs Free Energy= -0.036426 Sum of electronic and zero-point Energies= -90.463820 Sum of electronic and thermal Energies= -90.450730 Sum of electronic and thermal Enthalpies= -90.449786 Sum of electronic and thermal Free Energies= -90.509282 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.884 37.494 125.220 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 34.048 Vibrational 12.106 31.532 47.705 Vibration 1 0.593 1.986 6.902 Vibration 2 0.595 1.980 5.152 Vibration 3 0.598 1.969 4.159 Vibration 4 0.601 1.960 3.803 Vibration 5 0.602 1.957 3.676 Vibration 6 0.605 1.944 3.337 Vibration 7 0.605 1.944 3.330 Vibration 8 0.614 1.915 2.826 Vibration 9 0.616 1.909 2.754 Vibration 10 0.629 1.867 2.328 Vibration 11 0.647 1.810 1.954 Vibration 12 0.663 1.763 1.732 Vibration 13 0.676 1.724 1.579 Vibration 14 0.725 1.582 1.182 Vibration 15 0.756 1.497 1.010 Vibration 16 0.795 1.396 0.845 Vibration 17 0.887 1.179 0.582 Vibration 18 0.900 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.568829D+17 16.754981 38.579770 Total V=0 0.814572D+21 20.910930 48.149195 Vib (Bot) 0.356143D+02 1.551624 3.572746 Vib (Bot) 1 0.118506D+02 1.073740 2.472378 Vib (Bot) 2 0.489844D+01 0.690058 1.588917 Vib (Bot) 3 0.295523D+01 0.470591 1.083577 Vib (Bot) 4 0.245965D+01 0.390874 0.900020 Vib (Bot) 5 0.230287D+01 0.362270 0.834157 Vib (Bot) 6 0.193013D+01 0.285587 0.657589 Vib (Bot) 7 0.192310D+01 0.284001 0.653936 Vib (Bot) 8 0.147011D+01 0.167349 0.385334 Vib (Bot) 9 0.141380D+01 0.150388 0.346280 Vib (Bot) 10 0.111539D+01 0.047428 0.109208 Vib (Bot) 11 0.896554D+00 -0.047424 -0.109197 Vib (Bot) 12 0.781468D+00 -0.107089 -0.246581 Vib (Bot) 13 0.707636D+00 -0.150190 -0.345825 Vib (Bot) 14 0.533574D+00 -0.272805 -0.628157 Vib (Bot) 15 0.464085D+00 -0.333403 -0.767688 Vib (Bot) 16 0.400024D+00 -0.397914 -0.916231 Vib (Bot) 17 0.299954D+00 -0.522946 -1.204128 Vib (Bot) 18 0.289140D+00 -0.538891 -1.240843 Vib (V=0) 0.510002D+06 5.707572 13.142170 Vib (V=0) 1 0.123611D+02 1.092058 2.514557 Vib (V=0) 2 0.542389D+01 0.734311 1.690813 Vib (V=0) 3 0.349723D+01 0.543724 1.251971 Vib (V=0) 4 0.300996D+01 0.478560 1.101926 Vib (V=0) 5 0.285653D+01 0.455838 1.049607 Vib (V=0) 6 0.249384D+01 0.396869 0.913825 Vib (V=0) 7 0.248703D+01 0.395681 0.911090 Vib (V=0) 8 0.205281D+01 0.312348 0.719208 Vib (V=0) 9 0.199961D+01 0.300945 0.692952 Vib (V=0) 10 0.172234D+01 0.236118 0.543681 Vib (V=0) 11 0.152655D+01 0.183712 0.423012 Vib (V=0) 12 0.142774D+01 0.154648 0.356090 Vib (V=0) 13 0.136646D+01 0.135596 0.312222 Vib (V=0) 14 0.123123D+01 0.090340 0.208016 Vib (V=0) 15 0.118218D+01 0.072685 0.167363 Vib (V=0) 16 0.114033D+01 0.057030 0.131315 Vib (V=0) 17 0.108307D+01 0.034657 0.079801 Vib (V=0) 18 0.107758D+01 0.032451 0.074721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.616155D+07 6.789690 15.633839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000164 -0.000000011 -0.000000161 2 17 0.000000171 0.000000017 -0.000000176 3 13 -0.000000156 0.000000000 0.000000182 4 13 -0.000000253 -0.000000165 0.000000187 5 35 0.000000096 0.000000147 0.000000013 6 35 0.000000032 -0.000000047 -0.000000015 7 17 -0.000000020 0.000000011 -0.000000001 8 17 -0.000000035 0.000000047 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000253 RMS 0.000000118 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000225 RMS 0.000000067 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 --- 0.00251 0.02124 0.02776 0.02838 0.02954 Eigenvalues --- 0.03873 0.04788 0.05646 0.05745 0.06129 Eigenvalues --- 0.07332 0.07407 0.07423 0.11668 0.12223 Eigenvalues --- 0.12380 0.14440 0.14573 Angle between quadratic step and forces= 22.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000183 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 4.57553 0.00000 0.00000 0.00000 0.00000 4.57552 R2 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R3 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R4 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R5 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R6 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 R7 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R8 4.11906 0.00000 0.00000 0.00000 0.00000 4.11906 A1 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A2 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A3 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A4 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A5 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A6 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A7 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A8 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A9 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A10 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A11 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A14 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 D1 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D2 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D3 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 D4 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D5 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 D6 -1.88643 0.00000 0.00000 0.00000 0.00000 -1.88643 D7 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D8 1.94799 0.00000 0.00000 0.00000 0.00000 1.94800 D9 -1.88643 0.00000 0.00000 0.00000 0.00000 -1.88643 D10 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D11 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D12 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 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=-1.338478D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4213 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4213 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4213 -DE/DX = 0.0 ! ! R4 R(2,4) 2.4213 -DE/DX = 0.0 ! ! R5 R(3,6) 2.3352 -DE/DX = 0.0 ! ! R6 R(3,7) 2.1797 -DE/DX = 0.0 ! ! R7 R(4,5) 2.3352 -DE/DX = 0.0 ! ! R8 R(4,8) 2.1797 -DE/DX = 0.0 ! ! A1 A(3,1,4) 94.5658 -DE/DX = 0.0 ! ! A2 A(3,2,4) 94.5659 -DE/DX = 0.0 ! ! A3 A(1,3,2) 85.4222 -DE/DX = 0.0 ! ! A4 A(1,3,6) 110.7239 -DE/DX = 0.0 ! ! A5 A(1,3,7) 109.6578 -DE/DX = 0.0 ! ! A6 A(2,3,6) 110.724 -DE/DX = 0.0 ! ! A7 A(2,3,7) 109.6578 -DE/DX = 0.0 ! ! A8 A(6,3,7) 123.9638 -DE/DX = 0.0 ! ! A9 A(1,4,2) 85.4223 -DE/DX = 0.0 ! ! A10 A(1,4,5) 110.724 -DE/DX = 0.0 ! ! A11 A(1,4,8) 109.6577 -DE/DX = 0.0 ! ! A12 A(2,4,5) 110.7239 -DE/DX = 0.0 ! ! A13 A(2,4,8) 109.6578 -DE/DX = 0.0 ! ! A14 A(5,4,8) 123.9637 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -1.1697 -DE/DX = 0.0 ! ! D2 D(4,1,3,6) -111.6119 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 108.0847 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 1.1697 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 111.6119 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -108.0848 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 1.1697 -DE/DX = 0.0 ! ! D8 D(4,2,3,6) 111.6119 -DE/DX = 0.0 ! ! D9 D(4,2,3,7) -108.0847 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -1.1697 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) -111.612 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) 108.0846 -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|Cl,0.,0.442685,1.642348|Cl,-0.00000 1,0.442682,-1.642346|Al,1.778933,0.46732,-0.000001|Al,-1.778931,0.4673 2,0.|Br,-2.931765,-1.563443,-0.000001|Br,2.931763,-1.563444,0.000002|C l,2.749928,2.418808,-0.000004|Cl,-2.749924,2.418809,0.000002||Version= EM64W-G09RevD.01|State=1-A|HF=-90.4728551|RMSD=2.319e-009|RMSF=1.185e- 007|ZeroPoint=0.0090353|Thermal=0.0221254|Dipole=0.0000086,-0.3789136, -0.0000039|DipoleDeriv=-1.2391125,0.0000007,0.0000003,-0.0000002,-0.46 3194,-0.0058204,-0.0000002,-0.0114206,-0.609469,-1.2391133,-0.0000001, -0.0000001,0.,-0.4631941,0.0058201,0.0000006,0.0114205,-0.6094683,2.29 52565,-0.0697142,-0.0000004,-0.0787513,1.7166488,-0.0000008,-0.0000008 ,-0.0000006,1.2711908,2.2952559,0.0697144,0.0000002,0.0787516,1.716649 3,0.0000004,0.0000004,0.0000004,1.2711902,-0.4968317,-0.1202116,-0.000 0001,-0.2107566,-0.5886448,-0.0000002,-0.0000002,-0.0000003,-0.292907, -0.496831,0.1202112,0.,0.2107565,-0.5886446,0.0000003,-0.0000001,0.000 0004,-0.2929066,-0.5593119,-0.0789211,0.0000002,-0.1561945,-0.6648099, 0.0000006,0.0000004,0.0000005,-0.3688149,-0.559312,0.0789207,0.,0.1561 945,-0.6648107,0.,0.,-0.0000002,-0.3688152|Polar=121.291109,0.0000605, 122.7761713,-0.0000014,-0.0000084,63.5986712|PG=C01 [X(Al2Br2Cl4)]|NIm ag=0||0.05585363,-0.00000006,0.01352070,0.00000027,-0.00086976,0.07987 240,0.00797565,0.,-0.00000001,0.05585417,0.,0.00393484,-0.00014131,0., 0.01352063,0.,0.00014127,-0.02001186,-0.00000027,0.00086989,0.07987270 ,-0.02559540,0.00017706,0.02166851,-0.02559567,0.00017702,-0.02166877, 0.13320609,-0.00026402,-0.00858033,0.00049552,-0.00026403,-0.00858029, -0.00049557,0.00515750,0.21360823,0.00921673,0.00006824,-0.03125083,-0 .00921696,-0.00006830,-0.03125096,0.00000023,-0.00000025,0.05517570,-0 .02559565,-0.00017705,-0.02166876,-0.02559590,-0.00017701,0.02166902,- 0.02412250,0.00060474,0.,0.13320655,0.00026402,-0.00858030,0.00049554, 0.00026405,-0.00858026,-0.00049558,-0.00060474,0.00737966,0.00000001,- 0.00515758,0.21360773,-0.00921698,0.00006826,-0.03125105,0.00921722,-0 .00006830,-0.03125123,0.00000002,0.00000002,0.02690122,-0.00000030,0.0 0000017,0.05517624,-0.00326849,-0.00294515,-0.00114742,-0.00326852,-0. 00294518,0.00114743,0.00245374,-0.00002208,0.,-0.03132109,-0.04614705, -0.00000003,0.03544923,-0.00198506,-0.00007722,0.00034366,-0.00198508, -0.00007723,-0.00034366,0.00200356,-0.00135311,0.,-0.04415322,-0.08860 771,-0.00000003,0.04956104,0.09318150,-0.00394764,-0.00182277,0.000608 63,0.00394766,0.00182277,0.00060863,0.,0.,-0.00296008,-0.00000003,-0.0 0000004,-0.00630126,0.,0.00000004,0.00511688,-0.00326851,0.00294516,0. 00114743,-0.00326851,0.00294516,-0.00114743,-0.03132101,0.04614720,-0. 00000007,0.00245374,0.00002208,0.,-0.00037648,-0.00023556,0.,0.0354491 5,0.00198508,-0.00007723,0.00034365,0.00198506,-0.00007723,-0.00034366 ,0.04415335,-0.08860824,0.00000013,-0.00200356,-0.00135311,0.,0.000235 56,0.00051698,0.,-0.04956118,0.09318203,0.00394765,-0.00182277,0.00060 863,-0.00394765,0.00182277,0.00060864,-0.00000006,0.00000012,-0.006301 20,0.,0.,-0.00296008,0.,0.,0.00032837,0.00000007,-0.00000013,0.0051168 2,-0.00305060,-0.00329570,0.00128253,-0.00305062,-0.00329572,-0.001282 52,-0.03162752,-0.05094676,0.00000008,0.00260227,0.00041255,0.,-0.0003 9929,-0.00037521,0.,0.00073091,0.00283047,0.,0.03525764,-0.00198029,-0 .00007022,-0.00033365,-0.00198031,-0.00007023,0.00033366,-0.04928056,- 0.11236915,0.00000016,0.00178318,-0.00149676,0.,-0.00029402,0.00004891 ,0.,-0.00255690,-0.00363210,0.,0.05448964,0.11695984,0.00412264,0.0021 1876,0.00071203,-0.00412264,-0.00211876,0.00071204,0.00000008,0.000000 16,-0.00702123,0.,0.,-0.00329262,0.,0.,0.00040965,0.,0.,0.00218918,-0. 00000008,-0.00000017,0.00586537,-0.00305063,0.00329574,-0.00128255,-0. 00305061,0.00329573,0.00128254,0.00260227,-0.00041255,0.,-0.03162742,0 .05094668,0.00000006,0.00073091,-0.00283047,0.,-0.00039929,0.00037521, 0.,-0.00046279,-0.00018074,0.,0.03525757,0.00198033,-0.00007024,-0.000 33364,0.00198030,-0.00007023,0.00033365,-0.00178319,-0.00149676,0.,0.0 4928049,-0.11236924,-0.00000011,0.00255689,-0.00363211,0.,0.00029402,0 .00004891,0.,0.00018074,0.00062972,0.,-0.05448959,0.11695995,-0.004122 67,0.00211877,0.00071203,0.00412266,-0.00211877,0.00071203,0.,0.,-0.00 329263,0.00000005,-0.00000010,-0.00702123,0.,0.,0.00218917,0.,0.,0.000 40965,0.,0.,0.00042559,-0.00000004,0.00000011,0.00586538||-0.00000016, 0.00000001,0.00000016,-0.00000017,-0.00000002,0.00000018,0.00000016,0. ,-0.00000018,0.00000025,0.00000017,-0.00000019,-0.00000010,-0.00000015 ,-0.00000001,-0.00000003,0.00000005,0.00000002,0.00000002,-0.00000001, 0.,0.00000004,-0.00000005,0.00000003|||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 16:01:04 2014.