Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4040. 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 17-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\13. alcl2br monomer\msm11 - monomoer 1st optimisation.chk Default route: MaxDisk=10GB ----------------------------------- # 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=15,26=3/3(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=3,69=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.39769 -0.57505 -0.30665 Cl -2.51769 1.36484 -0.30665 Cl -2.51769 -2.51495 -0.30665 Br 0.99231 -0.57505 -0.30665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.397689 -0.575053 -0.306648 2 17 0 -2.517689 1.364844 -0.306648 3 17 0 -2.517689 -2.514950 -0.306648 4 35 0 0.992311 -0.575053 -0.306648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.879794 0.000000 4 Br 2.390000 4.010399 4.010399 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.555732 2 17 0 0.000000 1.939897 -1.675732 3 17 0 0.000000 -1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.0767653 0.6899006 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 401.6005596023 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 62 RedAO= T EigKep= 9.27D-03 NBF= 29 4 11 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 18 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2826157. 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) = -3719.08578670 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -479.57024-100.84226-100.84225 -62.12347 -55.78627 Alpha occ. eigenvalues -- -55.72675 -55.72399 -55.72381 -9.40854 -9.40849 Alpha occ. eigenvalues -- -8.64050 -7.17887 -7.17883 -7.17172 -7.17153 Alpha occ. eigenvalues -- -7.17102 -7.17095 -6.43182 -6.42160 -6.42059 Alpha occ. eigenvalues -- -4.24652 -2.79627 -2.79481 -2.79465 -2.52405 Alpha occ. eigenvalues -- -2.52110 -2.52040 -2.51241 -2.51239 -0.84069 Alpha occ. eigenvalues -- -0.83179 -0.79124 -0.46801 -0.40117 -0.39135 Alpha occ. eigenvalues -- -0.36392 -0.34709 -0.34600 -0.34371 -0.32383 Alpha occ. eigenvalues -- -0.31855 Alpha virt. eigenvalues -- -0.12076 -0.09151 0.02200 0.02411 0.12654 Alpha virt. eigenvalues -- 0.17575 0.17600 0.18817 0.52574 0.53273 Alpha virt. eigenvalues -- 0.56091 0.57380 0.58314 0.62624 0.64330 Alpha virt. eigenvalues -- 0.64417 0.67224 0.75241 0.78463 0.85357 Alpha virt. eigenvalues -- 24.19670 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.315171 0.222356 0.222356 0.287392 2 Cl 0.222356 17.174820 -0.015543 -0.014851 3 Cl 0.222356 -0.015543 17.174820 -0.014851 4 Br 0.287392 -0.014851 -0.014851 34.961470 Mulliken charges: 1 1 Al 0.952725 2 Cl -0.366783 3 Cl -0.366783 4 Br -0.219160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.952725 2 Cl -0.366783 3 Cl -0.366783 4 Br -0.219160 Electronic spatial extent (au): = 1368.4607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.0156 Tot= 1.0156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7457 YY= -65.6368 ZZ= -63.1912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1122 YY= -4.7789 ZZ= -2.3333 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 63.4113 XYY= 0.0000 XXY= 0.0000 XXZ= 15.2437 XZZ= 0.0000 YZZ= 0.0000 YYZ= 30.0309 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.2080 YYYY= -684.1035 ZZZZ= -903.1242 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.0960 XXZZ= -161.6893 YYZZ= -279.7587 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016005596023D+02 E-N=-9.694213412726D+03 KE= 3.721574877813D+03 Symmetry A1 KE= 2.464660748172D+03 Symmetry A2 KE= 8.806860550131D+01 Symmetry B1 KE= 4.003197696615D+02 Symmetry B2 KE= 7.685257544784D+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 0.003951050 0.000000000 0.000000000 2 17 0.008744852 -0.016166895 0.000000000 3 17 0.008744851 0.016166895 0.000000000 4 35 -0.021440753 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021440753 RMS 0.009793699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021440753 RMS 0.012750218 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.08882 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.49962264D-03 EMin= 3.72915823D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09085389 RMS(Int)= 0.00767763 Iteration 2 RMS(Cart)= 0.00670526 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01837 0.00000 -0.10243 -0.10243 4.13056 R2 4.23299 -0.01837 0.00000 -0.10243 -0.10243 4.13056 R3 4.51645 -0.02144 0.00000 -0.22031 -0.22031 4.29613 A1 2.09440 -0.00144 0.00000 -0.00557 -0.00557 2.08883 A2 2.09440 0.00072 0.00000 0.00278 0.00278 2.09718 A3 2.09440 0.00072 0.00000 0.00278 0.00278 2.09718 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021441 0.000450 NO RMS Force 0.012750 0.000300 NO Maximum Displacement 0.185865 0.001800 NO RMS Displacement 0.096396 0.001200 NO Predicted change in Energy=-4.545461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.379460 -0.575053 -0.306648 2 17 0 -2.477626 1.314852 -0.306648 3 17 0 -2.477626 -2.464958 -0.306648 4 35 0 0.893956 -0.575053 -0.306648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.185797 0.000000 3 Cl 2.185797 3.779810 0.000000 4 Br 2.273416 3.865139 3.865139 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.515023 2 17 0 0.000000 1.889905 -1.613189 3 17 0 0.000000 -1.889905 -1.613189 4 35 0 0.000000 0.000000 1.758392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0231401 1.1689214 0.7408666 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.3000439683 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 62 RedAO= T EigKep= 9.16D-03 NBF= 29 4 11 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 18 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\13. alcl2br monomer\msm11 - monomoer 1st optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=2826157. 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) = -3719.09024117 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.9993 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 -0.008550084 0.000000000 0.000000000 2 17 0.001683510 -0.004329284 0.000000000 3 17 0.001683510 0.004329284 0.000000000 4 35 0.005183064 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008550084 RMS 0.003453524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005183064 RMS 0.003270438 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.45D-03 DEPred=-4.55D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 5.0454D-01 7.9127D-01 Trust test= 9.80D-01 RLast= 2.64D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15402 R2 -0.01686 0.15402 R3 -0.00105 -0.00105 0.12202 A1 -0.00394 -0.00394 -0.00511 0.24979 A2 0.00197 0.00197 0.00255 0.00011 0.24995 A3 0.00197 0.00197 0.00255 0.00011 -0.00005 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24995 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.12150 0.13697 0.17088 0.25000 Eigenvalues --- 0.25039 RFO step: Lambda=-5.39368714D-04 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.01765. Iteration 1 RMS(Cart)= 0.02379612 RMS(Int)= 0.00003619 Iteration 2 RMS(Cart)= 0.00005566 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.50D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13056 -0.00459 0.00181 -0.03551 -0.03370 4.09685 R2 4.13056 -0.00459 0.00181 -0.03551 -0.03370 4.09685 R3 4.29613 0.00518 0.00389 0.03651 0.04039 4.33653 A1 2.08883 -0.00198 0.00010 -0.00826 -0.00817 2.08066 A2 2.09718 0.00099 -0.00005 0.00413 0.00408 2.10126 A3 2.09718 0.00099 -0.00005 0.00413 0.00408 2.10126 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005183 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.037574 0.001800 NO RMS Displacement 0.023764 0.001200 NO Predicted change in Energy=-2.729935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.385462 -0.575053 -0.306648 2 17 0 -2.482311 1.294969 -0.306648 3 17 0 -2.482311 -2.445075 -0.306648 4 35 0 0.909329 -0.575053 -0.306648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.167962 0.000000 3 Cl 2.167962 3.740043 0.000000 4 Br 2.294791 3.873010 3.873010 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.524693 2 17 0 0.000000 1.870022 -1.621542 3 17 0 0.000000 -1.870022 -1.621542 4 35 0 0.000000 0.000000 1.770098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0663912 1.1544760 0.7406698 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.2929550866 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 62 RedAO= T EigKep= 9.18D-03 NBF= 29 4 11 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 18 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\13. alcl2br monomer\msm11 - monomoer 1st optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=2826157. 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) = -3719.09048510 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.9993 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 0.001659029 0.000000000 0.000000000 2 17 -0.000495038 0.000353549 0.000000000 3 17 -0.000495038 -0.000353549 0.000000000 4 35 -0.000668953 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659029 RMS 0.000573003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677709 RMS 0.000500487 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-04 DEPred=-2.73D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 8.4853D-01 1.8982D-01 Trust test= 8.94D-01 RLast= 6.33D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15880 R2 -0.01208 0.15880 R3 -0.00832 -0.00832 0.13045 A1 -0.01118 -0.01118 -0.00177 0.24545 A2 0.00559 0.00559 0.00088 0.00227 0.24886 A3 0.00559 0.00559 0.00088 0.00227 -0.00114 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24886 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.12321 0.15023 0.17088 0.24692 Eigenvalues --- 0.25000 RFO step: Lambda=-4.07532779D-06 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.09329. Iteration 1 RMS(Cart)= 0.00189476 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.02D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09685 0.00056 0.00314 0.00007 0.00321 4.10007 R2 4.09685 0.00056 0.00314 0.00007 0.00321 4.10007 R3 4.33653 -0.00067 -0.00377 -0.00098 -0.00475 4.33178 A1 2.08066 -0.00068 0.00076 -0.00329 -0.00253 2.07813 A2 2.10126 0.00034 -0.00038 0.00165 0.00126 2.10253 A3 2.10126 0.00034 -0.00038 0.00165 0.00126 2.10253 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.004234 0.001800 NO RMS Displacement 0.001896 0.001200 NO Predicted change in Energy=-4.670004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.383222 -0.575053 -0.306648 2 17 0 -2.483295 1.295046 -0.306648 3 17 0 -2.483295 -2.445151 -0.306648 4 35 0 0.909056 -0.575053 -0.306648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.169661 0.000000 3 Cl 2.169661 3.740197 0.000000 4 Br 2.292278 3.873670 3.873670 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.522283 2 17 0 0.000000 1.870099 -1.622357 3 17 0 0.000000 -1.870099 -1.622357 4 35 0 0.000000 0.000000 1.769995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0662213 1.1542440 0.7405525 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.2940717453 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 62 RedAO= T EigKep= 9.17D-03 NBF= 29 4 11 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 18 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\13. alcl2br monomer\msm11 - monomoer 1st optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2826157. 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) = -3719.09049112 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 1.9993 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 0.000459574 0.000000000 0.000000000 2 17 -0.000204762 -0.000037620 0.000000000 3 17 -0.000204762 0.000037620 0.000000000 4 35 -0.000050051 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459574 RMS 0.000158219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534551 RMS 0.000251088 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.02D-06 DEPred=-4.67D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-03 DXNew= 8.4853D-01 2.1794D-02 Trust test= 1.29D+00 RLast= 7.26D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16091 R2 -0.00997 0.16091 R3 -0.01310 -0.01310 0.14005 A1 0.01660 0.01660 -0.03436 0.19222 A2 -0.00830 -0.00830 0.01718 0.02889 0.23556 A3 -0.00830 -0.00830 0.01718 0.02889 -0.01444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23556 D1 0.00000 0.00373 ITU= 1 1 1 0 Eigenvalues --- 0.00373 0.10779 0.13268 0.17088 0.21385 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.18729026D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41320 -0.41320 Iteration 1 RMS(Cart)= 0.00297155 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.00D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10007 0.00007 0.00133 -0.00036 0.00096 4.10103 R2 4.10007 0.00007 0.00133 -0.00036 0.00096 4.10103 R3 4.33178 -0.00005 -0.00196 0.00039 -0.00158 4.33020 A1 2.07813 -0.00053 -0.00104 -0.00276 -0.00380 2.07433 A2 2.10253 0.00027 0.00052 0.00138 0.00190 2.10443 A3 2.10253 0.00027 0.00052 0.00138 0.00190 2.10443 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.003994 0.001800 NO RMS Displacement 0.002974 0.001200 NO Predicted change in Energy=-1.631634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.381108 -0.575053 -0.306648 2 17 0 -2.484992 1.293391 -0.306648 3 17 0 -2.484992 -2.443497 -0.306648 4 35 0 0.910336 -0.575053 -0.306648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.170171 0.000000 3 Cl 2.170171 3.736888 0.000000 4 Br 2.291444 3.875479 3.875479 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.520347 2 17 0 0.000000 1.868444 -1.624232 3 17 0 0.000000 -1.868444 -1.624232 4 35 0 0.000000 0.000000 1.771097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0698825 1.1524594 0.7402863 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.2673085245 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 62 RedAO= T EigKep= 9.17D-03 NBF= 29 4 11 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 18 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\13. alcl2br monomer\msm11 - monomoer 1st optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2826157. 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) = -3719.09049328 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 1.9993 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 -0.000023004 0.000000000 0.000000000 2 17 -0.000047746 -0.000089435 0.000000000 3 17 -0.000047746 0.000089435 0.000000000 4 35 0.000118497 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118497 RMS 0.000054104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236766 RMS 0.000121706 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.16D-06 DEPred=-1.63D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-03 DXNew= 8.4853D-01 1.5296D-02 Trust test= 1.33D+00 RLast= 5.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15852 R2 -0.01236 0.15852 R3 -0.01198 -0.01198 0.14305 A1 0.00624 0.00624 -0.01402 0.14156 A2 -0.00312 -0.00312 0.00701 0.05422 0.22289 A3 -0.00312 -0.00312 0.00701 0.05422 -0.02711 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22289 D1 0.00000 0.00373 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.08191 0.12815 0.16650 0.17088 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.17201194D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98217 -1.38658 0.40441 Iteration 1 RMS(Cart)= 0.00248741 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.33D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10103 -0.00005 -0.00035 0.00017 -0.00019 4.10084 R2 4.10103 -0.00005 -0.00035 0.00017 -0.00019 4.10084 R3 4.33020 0.00012 0.00037 0.00026 0.00064 4.33084 A1 2.07433 -0.00024 -0.00271 -0.00001 -0.00272 2.07162 A2 2.10443 0.00012 0.00135 0.00000 0.00136 2.10578 A3 2.10443 0.00012 0.00135 0.00000 0.00136 2.10578 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.002488 0.001200 NO Predicted change in Energy=-4.937221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.379949 -0.575053 -0.306648 2 17 0 -2.486319 1.291805 -0.306648 3 17 0 -2.486319 -2.441911 -0.306648 4 35 0 0.911832 -0.575053 -0.306648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.170073 0.000000 3 Cl 2.170073 3.733716 0.000000 4 Br 2.291781 3.877188 3.877188 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.519460 2 17 0 0.000000 1.866858 -1.625831 3 17 0 0.000000 -1.866858 -1.625831 4 35 0 0.000000 0.000000 1.772321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0734005 1.1506762 0.7399987 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.2199020076 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 62 RedAO= T EigKep= 9.17D-03 NBF= 29 4 11 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 11 18 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\13. alcl2br monomer\msm11 - monomoer 1st optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2826157. 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) = -3719.09049381 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 1.9993 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 -0.000000410 0.000000000 0.000000000 2 17 0.000003022 -0.000005284 0.000000000 3 17 0.000003022 0.000005284 0.000000000 4 35 -0.000005635 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000002973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006087 RMS 0.000003890 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.30D-07 DEPred=-4.94D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.40D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15669 R2 -0.01418 0.15669 R3 -0.00679 -0.00679 0.13067 A1 0.00387 0.00387 -0.00945 0.13955 A2 -0.00193 -0.00193 0.00473 0.05522 0.22239 A3 -0.00193 -0.00193 0.00473 0.05522 -0.02761 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22239 D1 0.00000 0.00373 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00373 0.08128 0.12629 0.14994 0.17088 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.81963 0.36117 -0.25711 0.07631 Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.92D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10084 -0.00001 -0.00004 0.00000 -0.00004 4.10081 R2 4.10084 -0.00001 -0.00004 0.00000 -0.00004 4.10081 R3 4.33084 -0.00001 -0.00004 0.00000 -0.00004 4.33080 A1 2.07162 0.00000 0.00000 0.00000 0.00000 2.07161 A2 2.10578 0.00000 0.00000 0.00000 0.00000 2.10579 A3 2.10578 0.00000 0.00000 0.00000 0.00000 2.10579 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.947812D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1701 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1701 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2918 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6948 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6526 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.6526 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.379949 -0.575053 -0.306648 2 17 0 -2.486319 1.291805 -0.306648 3 17 0 -2.486319 -2.441911 -0.306648 4 35 0 0.911832 -0.575053 -0.306648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.170073 0.000000 3 Cl 2.170073 3.733716 0.000000 4 Br 2.291781 3.877188 3.877188 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.519460 2 17 0 0.000000 1.866858 -1.625831 3 17 0 0.000000 -1.866858 -1.625831 4 35 0 0.000000 0.000000 1.772321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0734005 1.1506762 0.7399987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -479.57152-100.84045-100.84045 -62.12537 -55.77544 Alpha occ. eigenvalues -- -55.72839 -55.72589 -55.72568 -9.40810 -9.40808 Alpha occ. eigenvalues -- -8.64322 -7.17796 -7.17787 -7.17120 -7.17101 Alpha occ. eigenvalues -- -7.17040 -7.17036 -6.43419 -6.42455 -6.42342 Alpha occ. eigenvalues -- -4.23967 -2.78871 -2.78804 -2.78801 -2.52675 Alpha occ. eigenvalues -- -2.52370 -2.52294 -2.51540 -2.51537 -0.84843 Alpha occ. eigenvalues -- -0.83659 -0.80027 -0.47180 -0.40537 -0.39847 Alpha occ. eigenvalues -- -0.36987 -0.35006 -0.34814 -0.34568 -0.32896 Alpha occ. eigenvalues -- -0.32214 Alpha virt. eigenvalues -- -0.09891 -0.08186 0.03487 0.04258 0.12586 Alpha virt. eigenvalues -- 0.17381 0.18216 0.19415 0.52895 0.53471 Alpha virt. eigenvalues -- 0.56283 0.57097 0.58246 0.63764 0.64987 Alpha virt. eigenvalues -- 0.65365 0.67725 0.74620 0.78862 0.86673 Alpha virt. eigenvalues -- 24.33425 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.313813 0.230438 0.230438 0.302472 2 Cl 0.230438 17.168563 -0.021954 -0.019954 3 Cl 0.230438 -0.021954 17.168563 -0.019954 4 Br 0.302472 -0.019954 -0.019954 34.946089 Mulliken charges: 1 1 Al 0.922840 2 Cl -0.357093 3 Cl -0.357093 4 Br -0.208653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.922840 2 Cl -0.357093 3 Cl -0.357093 4 Br -0.208653 Electronic spatial extent (au): = 1283.9272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1380 Tot= 1.1380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5383 YY= -64.8943 ZZ= -62.7474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8551 YY= -4.5010 ZZ= -2.3541 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.5312 XYY= 0.0000 XXY= 0.0000 XXZ= 14.7616 XZZ= 0.0000 YZZ= 0.0000 YYZ= 28.4227 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.6105 YYYY= -637.5631 ZZZZ= -848.3168 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.3085 XXZZ= -152.3215 YYZZ= -261.0690 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.162199020076D+02 E-N=-9.723608208750D+03 KE= 3.721837326191D+03 Symmetry A1 KE= 2.464867751844D+03 Symmetry A2 KE= 8.807281199488D+01 Symmetry B1 KE= 4.002747545983D+02 Symmetry B2 KE= 7.686220077536D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|3-21G|Al1Br1Cl2|MSM11|17-Oc t-2013|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0, 1|Al,-1.3799488891,-0.5750528838,-0.30664827|Cl,-2.4863193424,1.291805 2042,-0.30664827|Cl,-2.4863193305,-2.4419109788,-0.30664827|Br,0.91183 17544,-0.5750528765,-0.30664827||Version=EM64W-G09RevD.01|State=1-A1|H F=-3719.0904938|RMSD=1.123e-009|RMSF=2.973e-006|Dipole=0.4477149,0.,0. |Quadrupole=-1.7502024,-3.3463813,5.0965837,0.,0.,0.|PG=C02V [C2(Al1Br 1),SGV(Cl2)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 11:40:22 2013.