Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6200. 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 18-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zz3116\Desktop\3rdyearlab\AL second optimisation.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- AL first optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.69403 0. Cl 0. -2.73937 1.82018 Cl 0. -2.73937 -1.82018 Br -1.75464 0. 0. Al 0. 1.69403 0. Br 1.75464 0. 0. Cl 0. 2.73937 1.82018 Cl 0. 2.73937 -1.82018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.099 estimate D2E/DX2 ! ! R2 R(1,3) 2.099 estimate D2E/DX2 ! ! R3 R(1,4) 2.439 estimate D2E/DX2 ! ! R4 R(1,6) 2.439 estimate D2E/DX2 ! ! R5 R(4,5) 2.439 estimate D2E/DX2 ! ! R6 R(5,6) 2.439 estimate D2E/DX2 ! ! R7 R(5,7) 2.099 estimate D2E/DX2 ! ! R8 R(5,8) 2.099 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2618 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2374 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.2374 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2374 estimate D2E/DX2 ! ! A5 A(3,1,6) 110.2374 estimate D2E/DX2 ! ! A6 A(4,1,6) 92.0137 estimate D2E/DX2 ! ! A7 A(1,4,5) 87.9863 estimate D2E/DX2 ! ! A8 A(4,5,6) 92.0137 estimate D2E/DX2 ! ! A9 A(4,5,7) 110.2374 estimate D2E/DX2 ! ! A10 A(4,5,8) 110.2374 estimate D2E/DX2 ! ! A11 A(6,5,7) 110.2374 estimate D2E/DX2 ! ! A12 A(6,5,8) 110.2374 estimate D2E/DX2 ! ! A13 A(7,5,8) 120.2618 estimate D2E/DX2 ! ! A14 A(1,6,5) 87.9863 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 112.449 estimate D2E/DX2 ! ! D2 D(3,1,4,5) -112.449 estimate D2E/DX2 ! ! D3 D(6,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,6,5) -112.449 estimate D2E/DX2 ! ! D5 D(3,1,6,5) 112.449 estimate D2E/DX2 ! ! D6 D(4,1,6,5) 0.0 estimate D2E/DX2 ! ! D7 D(1,4,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(1,4,5,7) -112.449 estimate D2E/DX2 ! ! D9 D(1,4,5,8) 112.449 estimate D2E/DX2 ! ! D10 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,5,6,1) 112.449 estimate D2E/DX2 ! ! D12 D(8,5,6,1) -112.449 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 0.000000 -1.694027 0.000000 2 17 0 0.000000 -2.739373 1.820183 3 17 0 0.000000 -2.739373 -1.820183 4 35 0 -1.754637 0.000000 0.000000 5 13 0 0.000000 1.694027 0.000000 6 35 0 1.754637 0.000000 0.000000 7 17 0 0.000000 2.739373 1.820183 8 17 0 0.000000 2.739373 -1.820183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.099004 0.000000 3 Cl 2.099004 3.640366 0.000000 4 Br 2.438950 3.727732 3.727732 0.000000 5 Al 3.388054 4.792505 4.792505 2.438950 0.000000 6 Br 2.438950 3.727732 3.727732 3.509274 2.438950 7 Cl 4.792505 5.478747 6.577912 3.727732 2.099004 8 Cl 4.792505 6.577912 5.478747 3.727732 2.099004 6 7 8 6 Br 0.000000 7 Cl 3.727732 0.000000 8 Cl 3.727732 3.640366 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.694027 0.000000 0.000000 2 17 0 2.739373 1.820183 0.000000 3 17 0 2.739373 -1.820183 0.000000 4 35 0 0.000000 0.000000 1.754637 5 13 0 -1.694027 0.000000 0.000000 6 35 0 0.000000 0.000000 -1.754637 7 17 0 -2.739373 1.820183 0.000000 8 17 0 -2.739373 -1.820183 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323386 0.3029988 0.2989617 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 15 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted cartesian basis functions of B1U symmetry. There are 24 symmetry adapted cartesian basis functions of B2U symmetry. There are 30 symmetry adapted cartesian basis functions of B3U symmetry. There are 40 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 15 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 24 symmetry adapted basis functions of B2U symmetry. There are 30 symmetry adapted basis functions of B3U symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5371813766 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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. NBasis= 174 RedAO= T EigKep= 9.34D-04 NBF= 40 20 15 12 8 25 24 30 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 15 12 8 25 24 30 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3G) (AU) (B1U) (AG) (B3U) (B2G) (B2U) (B3G) (B3U) (AG) (AG) (B3U) (B2G) (B1U) (B1G) (B2U) (B3U) (B2G) (AG) (B1U) (B2U) (B3G) (B1G) (AU) (B1U) (AG) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (B3U) (AG) (B1U) (AG) (B2U) (B3U) (B1G) (B2G) (AG) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1U) (B1G) (B1U) (AG) (B3U) (B2G) (B3G) (AG) (AG) (B1U) (B2U) (B3U) (B1G) (AU) (B2U) (B3G) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B1U) (B2U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (AG) (B1U) (B1G) (B1U) (AG) (B2G) (B1G) (B2U) (B1U) (B3U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=130803812. 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) = -7469.54264968 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B3U) (AG) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (B3U) (B2G) (B1U) (AG) (B1G) (AU) (B2U) (B3G) (B1U) (AG) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (AG) (B3U) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B3G) (B3U) (AG) (B1U) (B2U) (AU) (B2U) (B1G) (B3G) (B3U) (B1G) (B1U) (AU) (B2G) (AG) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B2U) (B1U) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (AU) (B2G) (B2U) (B3G) (B1U) (B1G) (AG) (B1U) (B1G) (B2G) (B3U) (B1U) (B2U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.98120-482.98099-101.55073-101.55073-101.55073 Alpha occ. eigenvalues -- -101.55073 -61.94415 -61.94212 -56.45957 -56.45933 Alpha occ. eigenvalues -- -56.45905 -56.45891 -56.45777 -56.45746 -56.16825 Alpha occ. eigenvalues -- -56.16825 -9.46929 -9.46928 -9.46927 -9.46927 Alpha occ. eigenvalues -- -8.65228 -8.65166 -7.22967 -7.22966 -7.22965 Alpha occ. eigenvalues -- -7.22965 -7.22507 -7.22507 -7.22504 -7.22504 Alpha occ. eigenvalues -- -7.22483 -7.22482 -7.22481 -7.22480 -6.59860 Alpha occ. eigenvalues -- -6.59859 -6.59779 -6.59778 -6.59283 -6.59281 Alpha occ. eigenvalues -- -4.24552 -4.24552 -2.80020 -2.80019 -2.79915 Alpha occ. eigenvalues -- -2.79913 -2.79745 -2.79744 -2.71656 -2.71656 Alpha occ. eigenvalues -- -2.71643 -2.71643 -2.71241 -2.71240 -2.71179 Alpha occ. eigenvalues -- -2.71179 -2.71070 -2.71069 -0.85395 -0.83631 Alpha occ. eigenvalues -- -0.82769 -0.82701 -0.82561 -0.82547 -0.49121 Alpha occ. eigenvalues -- -0.48624 -0.43074 -0.42403 -0.41477 -0.39962 Alpha occ. eigenvalues -- -0.39945 -0.38321 -0.36983 -0.36691 -0.35371 Alpha occ. eigenvalues -- -0.35321 -0.34992 -0.34439 -0.34258 -0.33649 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05555 -0.05401 -0.02853 0.01767 0.01970 Alpha virt. eigenvalues -- 0.02750 0.03741 0.04029 0.07824 0.09751 Alpha virt. eigenvalues -- 0.14027 0.14221 0.15209 0.15279 0.18612 Alpha virt. eigenvalues -- 0.20580 0.21980 0.25587 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31431 0.32217 0.32755 0.34099 0.34638 Alpha virt. eigenvalues -- 0.35140 0.39408 0.39505 0.41320 0.41664 Alpha virt. eigenvalues -- 0.42997 0.43529 0.45942 0.47576 0.47897 Alpha virt. eigenvalues -- 0.48047 0.49030 0.50099 0.51712 0.53123 Alpha virt. eigenvalues -- 0.55521 0.55579 0.58551 0.58924 0.59168 Alpha virt. eigenvalues -- 0.59569 0.59933 0.61953 0.62818 0.64300 Alpha virt. eigenvalues -- 0.64742 0.65132 0.66687 0.70313 0.72120 Alpha virt. eigenvalues -- 0.72840 0.85076 0.85434 0.85519 0.85575 Alpha virt. eigenvalues -- 0.85589 0.85644 0.85810 0.85873 0.89279 Alpha virt. eigenvalues -- 0.89301 0.93304 0.93349 0.93792 0.93947 Alpha virt. eigenvalues -- 0.93987 0.97250 0.97335 0.98495 1.00832 Alpha virt. eigenvalues -- 1.05688 1.21745 1.22600 1.28078 1.28180 Alpha virt. eigenvalues -- 1.60226 1.70875 2.03354 2.06485 4.24639 Alpha virt. eigenvalues -- 4.26468 4.27890 4.28392 8.67051 8.79180 Alpha virt. eigenvalues -- 75.54407 77.78965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213595 0.411523 0.411523 0.223055 -0.004513 0.223055 2 Cl 0.411523 16.844770 -0.018122 -0.018204 -0.002964 -0.018204 3 Cl 0.411523 -0.018122 16.844770 -0.018204 -0.002964 -0.018204 4 Br 0.223055 -0.018204 -0.018204 34.800658 0.223055 -0.043879 5 Al -0.004513 -0.002964 -0.002964 0.223055 11.213595 0.223055 6 Br 0.223055 -0.018204 -0.018204 -0.043879 0.223055 34.800658 7 Cl -0.002964 0.000011 -0.000002 -0.018204 0.411523 -0.018204 8 Cl -0.002964 -0.000002 0.000011 -0.018204 0.411523 -0.018204 7 8 1 Al -0.002964 -0.002964 2 Cl 0.000011 -0.000002 3 Cl -0.000002 0.000011 4 Br -0.018204 -0.018204 5 Al 0.411523 0.411523 6 Br -0.018204 -0.018204 7 Cl 16.844770 -0.018122 8 Cl -0.018122 16.844770 Mulliken charges: 1 1 Al 0.527689 2 Cl -0.198808 3 Cl -0.198808 4 Br -0.130072 5 Al 0.527689 6 Br -0.130072 7 Cl -0.198808 8 Cl -0.198808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527689 2 Cl -0.198808 3 Cl -0.198808 4 Br -0.130072 5 Al 0.527689 6 Br -0.130072 7 Cl -0.198808 8 Cl -0.198808 Electronic spatial extent (au): = 3922.8053 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= -123.9800 YY= -120.6152 ZZ= -105.0786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4221 YY= -4.0572 ZZ= 11.4793 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= -2977.6652 YYYY= -1150.8799 ZZZZ= -754.3575 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -708.5789 XXZZ= -590.1419 YYZZ= -328.2669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.788537181377D+03 E-N=-2.137132821409D+04 KE= 7.430054054824D+03 Symmetry AG KE= 2.458571591698D+03 Symmetry B1G KE= 4.770759359371D+02 Symmetry B2G KE= 3.989976163868D+02 Symmetry B3G KE= 3.800065551177D+02 Symmetry AU KE= 8.840527123402D+01 Symmetry B1U KE= 1.911606492870D+03 Symmetry B2U KE= 7.683033248182D+02 Symmetry B3U KE= 9.470872667622D+02 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 0.000000000 0.000009752 0.000000000 2 17 0.000000000 -0.000005268 0.000009099 3 17 0.000000000 -0.000005268 -0.000009099 4 35 0.000000524 0.000000000 0.000000000 5 13 0.000000000 -0.000009752 0.000000000 6 35 -0.000000524 0.000000000 0.000000000 7 17 0.000000000 0.000005268 0.000009099 8 17 0.000000000 0.000005268 -0.000009099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009752 RMS 0.000005135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010514 RMS 0.000003623 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 0.08026 0.08026 0.09396 0.09456 Eigenvalues --- 0.09682 0.14020 0.14020 0.14020 0.14020 Eigenvalues --- 0.15871 0.16312 0.17296 0.25000 0.25339 Eigenvalues --- 0.25339 0.25339 0.25339 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.47D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96654 0.00001 0.00000 0.00004 0.00004 3.96658 R2 3.96654 0.00001 0.00000 0.00004 0.00004 3.96658 R3 4.60895 0.00000 0.00000 0.00000 0.00000 4.60895 R4 4.60895 0.00000 0.00000 0.00000 0.00000 4.60895 R5 4.60895 0.00000 0.00000 0.00000 0.00000 4.60895 R6 4.60895 0.00000 0.00000 0.00000 0.00000 4.60895 R7 3.96654 0.00001 0.00000 0.00004 0.00004 3.96658 R8 3.96654 0.00001 0.00000 0.00004 0.00004 3.96658 A1 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A2 1.92401 0.00000 0.00000 0.00000 0.00000 1.92401 A3 1.92401 0.00000 0.00000 0.00000 0.00000 1.92401 A4 1.92401 0.00000 0.00000 0.00000 0.00000 1.92401 A5 1.92401 0.00000 0.00000 0.00000 0.00000 1.92401 A6 1.60594 0.00000 0.00000 0.00000 0.00000 1.60594 A7 1.53565 0.00000 0.00000 0.00000 0.00000 1.53565 A8 1.60594 0.00000 0.00000 0.00000 0.00000 1.60594 A9 1.92401 0.00000 0.00000 0.00000 0.00000 1.92401 A10 1.92401 0.00000 0.00000 0.00000 0.00000 1.92401 A11 1.92401 0.00000 0.00000 0.00000 0.00000 1.92401 A12 1.92401 0.00000 0.00000 0.00000 0.00000 1.92401 A13 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A14 1.53565 0.00000 0.00000 0.00000 0.00000 1.53565 D1 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 D2 -1.96260 0.00000 0.00000 0.00000 0.00000 -1.96260 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.96260 0.00000 0.00000 0.00000 0.00000 -1.96260 D5 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.96260 0.00000 0.00000 0.00000 0.00000 -1.96260 D9 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 D12 -1.96260 0.00000 0.00000 0.00000 0.00000 -1.96260 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-8.813427D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.099 -DE/DX = 0.0 ! ! R2 R(1,3) 2.099 -DE/DX = 0.0 ! ! R3 R(1,4) 2.439 -DE/DX = 0.0 ! ! R4 R(1,6) 2.439 -DE/DX = 0.0 ! ! R5 R(4,5) 2.439 -DE/DX = 0.0 ! ! R6 R(5,6) 2.439 -DE/DX = 0.0 ! ! R7 R(5,7) 2.099 -DE/DX = 0.0 ! ! R8 R(5,8) 2.099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2618 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2374 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.2374 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2374 -DE/DX = 0.0 ! ! A5 A(3,1,6) 110.2374 -DE/DX = 0.0 ! ! A6 A(4,1,6) 92.0137 -DE/DX = 0.0 ! ! A7 A(1,4,5) 87.9863 -DE/DX = 0.0 ! ! A8 A(4,5,6) 92.0137 -DE/DX = 0.0 ! ! A9 A(4,5,7) 110.2374 -DE/DX = 0.0 ! ! A10 A(4,5,8) 110.2374 -DE/DX = 0.0 ! ! A11 A(6,5,7) 110.2374 -DE/DX = 0.0 ! ! A12 A(6,5,8) 110.2374 -DE/DX = 0.0 ! ! A13 A(7,5,8) 120.2618 -DE/DX = 0.0 ! ! A14 A(1,6,5) 87.9863 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 112.449 -DE/DX = 0.0 ! ! D2 D(3,1,4,5) -112.449 -DE/DX = 0.0 ! ! D3 D(6,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -112.449 -DE/DX = 0.0 ! ! D5 D(3,1,6,5) 112.449 -DE/DX = 0.0 ! ! D6 D(4,1,6,5) 0.0 -DE/DX = 0.0 ! ! D7 D(1,4,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(1,4,5,7) -112.449 -DE/DX = 0.0 ! ! D9 D(1,4,5,8) 112.449 -DE/DX = 0.0 ! ! D10 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,5,6,1) 112.449 -DE/DX = 0.0 ! ! D12 D(8,5,6,1) -112.449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.694027 0.000000 2 17 0 0.000000 -2.739373 1.820183 3 17 0 0.000000 -2.739373 -1.820183 4 35 0 -1.754637 0.000000 0.000000 5 13 0 0.000000 1.694027 0.000000 6 35 0 1.754637 0.000000 0.000000 7 17 0 0.000000 2.739373 1.820183 8 17 0 0.000000 2.739373 -1.820183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.099004 0.000000 3 Cl 2.099004 3.640366 0.000000 4 Br 2.438950 3.727732 3.727732 0.000000 5 Al 3.388054 4.792505 4.792505 2.438950 0.000000 6 Br 2.438950 3.727732 3.727732 3.509274 2.438950 7 Cl 4.792505 5.478747 6.577912 3.727732 2.099004 8 Cl 4.792505 6.577912 5.478747 3.727732 2.099004 6 7 8 6 Br 0.000000 7 Cl 3.727732 0.000000 8 Cl 3.727732 3.640366 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.694027 0.000000 0.000000 2 17 0 2.739373 1.820183 0.000000 3 17 0 2.739373 -1.820183 0.000000 4 35 0 0.000000 0.000000 1.754637 5 13 0 -1.694027 0.000000 0.000000 6 35 0 0.000000 0.000000 -1.754637 7 17 0 -2.739373 1.820183 0.000000 8 17 0 -2.739373 -1.820183 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323386 0.3029988 0.2989617 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|ZZ3116 |18-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity||AL first opt imisation||0,1|Al,0.,-1.69402689,0.|Cl,0.,-2.73937325,1.82018317|Cl,0. ,-2.73937325,-1.82018317|Br,-1.75463687,0.,0.|Al,0.,1.69402689,0.|Br,1 .75463687,0.,0.|Cl,0.,2.73937325,1.82018317|Cl,0.,2.73937325,-1.820183 17||Version=EM64W-G09RevD.01|State=1-AG|HF=-7469.5426497|RMSD=8.065e-0 09|RMSF=5.135e-006|Dipole=0.,0.,0.|Quadrupole=8.5346123,-5.5181482,-3. 016464,0.,0.,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 9 minutes 2.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 18 16:43:56 2018.