Entering Link 1 = C:\G09W\l1.exe PID= 2112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Mar-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\hgl09\Desktop\module 2\mini\al2cl4br2side\al2cl4br2sid e_pre_op.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- al2cl4br2_side_pre_opt ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.36768 -0.00001 0.00005 Al 1.11394 -0.00001 -0.00002 Cl -0.65734 -0.00018 -1.63791 Cl -0.65725 0.00009 1.63795 Cl -3.38788 1.90827 -0.00007 Cl -3.38794 -1.90826 0.00024 Br 2.19761 2.02504 -0.00023 Br 2.19769 -2.025 0.00011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3682 estimate D2E/DX2 ! ! R2 R(1,4) 2.3682 estimate D2E/DX2 ! ! R3 R(1,5) 2.1639 estimate D2E/DX2 ! ! R4 R(1,6) 2.1639 estimate D2E/DX2 ! ! R5 R(2,3) 2.4125 estimate D2E/DX2 ! ! R6 R(2,4) 2.4125 estimate D2E/DX2 ! ! R7 R(2,7) 2.2968 estimate D2E/DX2 ! ! R8 R(2,8) 2.2968 estimate D2E/DX2 ! ! A1 A(3,1,4) 87.5207 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.909 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.9089 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.9085 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.9086 estimate D2E/DX2 ! ! A6 A(5,1,6) 123.7388 estimate D2E/DX2 ! ! A7 A(3,2,4) 85.5215 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.2685 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.2686 estimate D2E/DX2 ! ! A10 A(4,2,7) 110.269 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.2691 estimate D2E/DX2 ! ! A12 A(7,2,8) 123.692 estimate D2E/DX2 ! ! A13 A(1,3,2) 93.4788 estimate D2E/DX2 ! ! A14 A(1,4,2) 93.4789 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0016 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 110.2914 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -110.2948 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0016 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -110.2919 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 110.2951 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0016 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -109.9669 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 109.9701 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0016 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 109.9663 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -109.9696 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.367680 -0.000012 0.000053 2 13 0 1.113938 -0.000005 -0.000018 3 17 0 -0.657339 -0.000178 -1.637912 4 17 0 -0.657253 0.000093 1.637946 5 17 0 -3.387876 1.908274 -0.000070 6 17 0 -3.387943 -1.908262 0.000243 7 35 0 2.197610 2.025042 -0.000225 8 35 0 2.197694 -2.025000 0.000111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481618 0.000000 3 Cl 2.368163 2.412492 0.000000 4 Cl 2.368175 2.412477 3.275858 0.000000 5 Cl 2.163875 4.889566 3.712216 3.712217 0.000000 6 Cl 2.163875 4.889619 3.712214 3.712217 3.816536 7 Br 4.994268 2.296772 3.864488 3.864488 5.586706 8 Br 4.994318 2.296766 3.864484 3.864483 6.831489 6 7 8 6 Cl 0.000000 7 Br 6.831492 0.000000 8 Br 5.586857 4.050042 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.367680 -0.000012 0.000053 2 13 0 1.113938 -0.000005 -0.000018 3 17 0 -0.657339 -0.000178 -1.637912 4 17 0 -0.657253 0.000093 1.637946 5 17 0 -3.387876 1.908274 -0.000070 6 17 0 -3.387943 -1.908262 0.000243 7 35 0 2.197610 2.025042 -0.000225 8 35 0 2.197694 -2.025000 0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4638422 0.2571851 0.1886214 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1625.8163630356 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (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) (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) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=31140773. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22844916 A.U. after 13 cycles Convg = 0.9114D-08 -V/T = 1.9993 ********************************************************************** 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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.56928-479.56927-100.89853-100.89821-100.84539 Alpha occ. eigenvalues -- -100.84538 -62.12284 -62.12284 -55.80555 -55.79055 Alpha occ. eigenvalues -- -55.72596 -55.72591 -55.72344 -55.72341 -55.72325 Alpha occ. eigenvalues -- -55.72318 -9.46414 -9.46296 -9.41241 -9.41238 Alpha occ. eigenvalues -- -8.64056 -8.64056 -7.23162 -7.23142 -7.22927 Alpha occ. eigenvalues -- -7.22895 -7.22503 -7.22458 -7.18209 -7.18209 Alpha occ. eigenvalues -- -7.17489 -7.17484 -7.17460 -7.17457 -6.43159 Alpha occ. eigenvalues -- -6.43158 -6.42142 -6.42142 -6.42123 -6.42123 Alpha occ. eigenvalues -- -4.26331 -4.25082 -2.81261 -2.81192 -2.81173 Alpha occ. eigenvalues -- -2.80007 -2.79937 -2.79902 -2.52431 -2.52390 Alpha occ. eigenvalues -- -2.52088 -2.52087 -2.52062 -2.52055 -2.51272 Alpha occ. eigenvalues -- -2.51272 -2.51271 -2.51271 -0.91202 -0.88695 Alpha occ. eigenvalues -- -0.85030 -0.84193 -0.80342 -0.79454 -0.51880 Alpha occ. eigenvalues -- -0.49889 -0.46054 -0.43431 -0.43291 -0.40981 Alpha occ. eigenvalues -- -0.40097 -0.40042 -0.39605 -0.37391 -0.36127 Alpha occ. eigenvalues -- -0.35986 -0.34994 -0.34671 -0.33360 -0.33295 Alpha occ. eigenvalues -- -0.32032 -0.31745 Alpha virt. eigenvalues -- -0.10362 -0.08103 -0.05979 -0.00417 -0.00003 Alpha virt. eigenvalues -- 0.00472 0.02442 0.03795 0.12342 0.15376 Alpha virt. eigenvalues -- 0.16001 0.16842 0.17785 0.19625 0.20572 Alpha virt. eigenvalues -- 0.26006 0.48870 0.51140 0.52133 0.54164 Alpha virt. eigenvalues -- 0.54243 0.57641 0.57844 0.58547 0.62446 Alpha virt. eigenvalues -- 0.64475 0.64522 0.65028 0.65443 0.67648 Alpha virt. eigenvalues -- 0.68470 0.68513 0.72752 0.73581 0.75921 Alpha virt. eigenvalues -- 0.78485 0.81118 0.90051 0.95458 1.00384 Alpha virt. eigenvalues -- 24.55508 24.55954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.251287 -0.077064 0.108944 0.108943 0.277871 0.277872 2 Al -0.077064 11.532086 0.049165 0.049165 -0.002421 -0.002421 3 Cl 0.108944 0.049165 17.351330 -0.045771 -0.017708 -0.017708 4 Cl 0.108943 0.049165 -0.045771 17.351331 -0.017708 -0.017708 5 Cl 0.277871 -0.002421 -0.017708 -0.017708 17.118279 -0.016099 6 Cl 0.277872 -0.002421 -0.017708 -0.017708 -0.016099 17.118277 7 Br -0.005286 0.323323 -0.016057 -0.016057 0.000010 0.000000 8 Br -0.005286 0.323324 -0.016057 -0.016057 0.000000 0.000010 7 8 1 Al -0.005286 -0.005286 2 Al 0.323323 0.323324 3 Cl -0.016057 -0.016057 4 Cl -0.016057 -0.016057 5 Cl 0.000010 0.000000 6 Cl 0.000000 0.000010 7 Br 34.925652 -0.016161 8 Br -0.016161 34.925650 Mulliken atomic charges: 1 1 Al 1.062719 2 Al 0.804844 3 Cl -0.396137 4 Cl -0.396137 5 Cl -0.342223 6 Cl -0.342222 7 Br -0.195423 8 Br -0.195422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.062719 2 Al 0.804844 3 Cl -0.396137 4 Cl -0.396137 5 Cl -0.342223 6 Cl -0.342222 7 Br -0.195423 8 Br -0.195422 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5036.7797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4305 Y= 0.0000 Z= 0.0000 Tot= 1.4305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.1931 YY= -124.9568 ZZ= -116.5364 XY= -0.0001 XZ= 0.0003 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9643 YY= -2.7280 ZZ= 5.6924 XY= -0.0001 XZ= 0.0003 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 156.3370 YYY= 0.0010 ZZZ= -0.0032 XYY= 62.6357 XXY= 0.0010 XXZ= -0.0021 XZZ= 41.1936 YZZ= 0.0006 YYZ= -0.0017 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3768.9357 YYYY= -1607.8739 ZZZZ= -576.1927 XXXY= -0.0062 XXXZ= 0.0444 YYYX= -0.0023 YYYZ= 0.0422 ZZZX= 0.0360 ZZZY= 0.0429 XXYY= -943.5288 XXZZ= -672.5675 YYZZ= -365.3358 XXYZ= 0.0223 YYXZ= 0.0142 ZZXY= -0.0009 N-N= 1.625816363036D+03 E-N=-2.103127446052D+04 KE= 7.443293307938D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000015081 -0.000000263 0.000000501 2 13 0.000009918 0.000001106 -0.000000723 3 17 0.000005236 0.000000222 -0.000005800 4 17 0.000004260 0.000000287 0.000005895 5 17 -0.000000846 -0.000001962 -0.000000014 6 17 -0.000000896 0.000001949 0.000000000 7 35 -0.000001674 0.000001067 0.000000041 8 35 -0.000000918 -0.000002405 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015081 RMS 0.000004386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009694 RMS 0.000003178 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 0.10881 0.10881 0.11037 0.11521 Eigenvalues --- 0.11617 0.12414 0.12414 0.12873 0.12873 Eigenvalues --- 0.12891 0.13348 0.16555 0.17549 0.18089 Eigenvalues --- 0.21002 0.21002 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004806 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 4.47518 0.00001 0.00000 0.00007 0.00007 4.47525 R2 4.47520 0.00001 0.00000 0.00007 0.00007 4.47527 R3 4.08913 0.00000 0.00000 -0.00001 -0.00001 4.08912 R4 4.08913 0.00000 0.00000 -0.00001 -0.00001 4.08912 R5 4.55895 0.00000 0.00000 0.00003 0.00003 4.55898 R6 4.55892 0.00000 0.00000 0.00004 0.00004 4.55896 R7 4.34027 0.00000 0.00000 0.00000 0.00000 4.34027 R8 4.34026 0.00000 0.00000 0.00002 0.00002 4.34027 A1 1.52752 -0.00001 0.00000 -0.00003 -0.00003 1.52750 A2 1.91827 0.00000 0.00000 0.00001 0.00001 1.91828 A3 1.91827 0.00000 0.00000 0.00001 0.00001 1.91828 A4 1.91827 0.00000 0.00000 0.00001 0.00001 1.91827 A5 1.91827 0.00000 0.00000 0.00001 0.00001 1.91828 A6 2.15965 0.00000 0.00000 -0.00001 -0.00001 2.15964 A7 1.49263 0.00000 0.00000 -0.00001 -0.00001 1.49262 A8 1.92455 0.00000 0.00000 -0.00001 -0.00001 1.92454 A9 1.92455 0.00000 0.00000 -0.00001 -0.00001 1.92454 A10 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A11 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A12 2.15883 0.00000 0.00000 0.00002 0.00002 2.15886 A13 1.63151 0.00000 0.00000 0.00002 0.00002 1.63153 A14 1.63152 0.00000 0.00000 0.00002 0.00002 1.63153 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D2 1.92495 0.00000 0.00000 0.00004 0.00004 1.92498 D3 -1.92501 0.00000 0.00000 0.00003 0.00003 -1.92497 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 -1.92496 0.00000 0.00000 -0.00004 -0.00004 -1.92499 D6 1.92501 0.00000 0.00000 -0.00003 -0.00003 1.92498 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D8 -1.91928 0.00000 0.00000 -0.00002 -0.00002 -1.91931 D9 1.91934 0.00000 0.00000 -0.00005 -0.00005 1.91929 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D11 1.91927 0.00000 0.00000 0.00002 0.00002 1.91930 D12 -1.91933 0.00000 0.00000 0.00004 0.00004 -1.91929 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.162348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3682 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3682 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1639 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1639 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4125 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4125 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2968 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2968 -DE/DX = 0.0 ! ! A1 A(3,1,4) 87.5207 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.909 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.9089 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9085 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9086 -DE/DX = 0.0 ! ! A6 A(5,1,6) 123.7388 -DE/DX = 0.0 ! ! A7 A(3,2,4) 85.5215 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.2685 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.2686 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.269 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.2691 -DE/DX = 0.0 ! ! A12 A(7,2,8) 123.692 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.4788 -DE/DX = 0.0 ! ! A14 A(1,4,2) 93.4789 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0016 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.2914 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -110.2948 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0016 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -110.2919 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 110.2951 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0016 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -109.9669 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 109.9701 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0016 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 109.9663 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -109.9696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.367680 -0.000012 0.000053 2 13 0 1.113938 -0.000005 -0.000018 3 17 0 -0.657339 -0.000178 -1.637912 4 17 0 -0.657253 0.000093 1.637946 5 17 0 -3.387876 1.908274 -0.000070 6 17 0 -3.387943 -1.908262 0.000243 7 35 0 2.197610 2.025042 -0.000225 8 35 0 2.197694 -2.025000 0.000111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481618 0.000000 3 Cl 2.368163 2.412492 0.000000 4 Cl 2.368175 2.412477 3.275858 0.000000 5 Cl 2.163875 4.889566 3.712216 3.712217 0.000000 6 Cl 2.163875 4.889619 3.712214 3.712217 3.816536 7 Br 4.994268 2.296772 3.864488 3.864488 5.586706 8 Br 4.994318 2.296766 3.864484 3.864483 6.831489 6 7 8 6 Cl 0.000000 7 Br 6.831492 0.000000 8 Br 5.586857 4.050042 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.367680 -0.000012 0.000053 2 13 0 1.113938 -0.000005 -0.000018 3 17 0 -0.657339 -0.000178 -1.637912 4 17 0 -0.657253 0.000093 1.637946 5 17 0 -3.387876 1.908274 -0.000070 6 17 0 -3.387943 -1.908262 0.000243 7 35 0 2.197610 2.025042 -0.000225 8 35 0 2.197694 -2.025000 0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4638422 0.2571851 0.1886214 1|1|UNPC-CHWS-118|FOpt|RB3LYP|3-21G|Al2Br2Cl4|HGL09|06-Mar-2012|0||# o pt b3lyp/3-21g geom=connectivity||al2cl4br2_side_pre_opt||0,1|Al,-2.36 768,-0.000012,0.000053|Al,1.113938,-0.000005,-0.000018|Cl,-0.657339,-0 .000178,-1.637912|Cl,-0.657253,0.000093,1.637946|Cl,-3.387876,1.908274 ,-0.00007|Cl,-3.387943,-1.908262,0.000243|Br,2.19761,2.025042,-0.00022 5|Br,2.197694,-2.025,0.000111||Version=IA32W-G09RevB.01|State=1-A|HF=- 7438.2284492|RMSD=9.114e-009|RMSF=4.386e-006|Dipole=0.5628152,-0.00001 18,-0.0000104|Quadrupole=-2.2039188,-2.0282059,4.2321247,-0.0000603,0. 000246,0.0005136|PG=C01 [X(Al2Br2Cl4)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 20:39:25 2012.