Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3508. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- Al2Cl4Br2 Isomer 2 optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.09119 0. 0. Al -1.09119 0. 0. Cl -2.3842 0. -1.82913 Cl 2.3842 0. -1.82913 Cl 0. 1.09119 0. Cl 0. -1.09119 0. Br -2.47079 0. 1.95162 Br 2.47079 0. 1.95162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,6) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 1.5432 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.0898 estimate D2E/DX2 ! ! A2 A(4,1,6) 114.0898 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.4872 estimate D2E/DX2 ! ! A4 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0898 estimate D2E/DX2 ! ! A6 A(6,1,8) 114.0898 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.0898 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0898 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.4872 estimate D2E/DX2 ! ! A10 A(5,2,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,2,7) 114.0898 estimate D2E/DX2 ! ! A12 A(6,2,7) 114.0898 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.0 estimate D2E/DX2 ! ! A14 A(1,6,2) 90.0 estimate D2E/DX2 ! ! D1 D(4,1,5,2) 116.5583 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -116.5583 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -116.5583 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 116.5583 estimate D2E/DX2 ! ! D7 D(3,2,5,1) -116.5583 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,5,1) 116.5583 estimate D2E/DX2 ! ! D10 D(3,2,6,1) 116.5583 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,6,1) -116.5583 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091191 0.000000 0.000000 2 13 0 -1.091191 0.000000 0.000000 3 17 0 -2.384201 0.000000 -1.829132 4 17 0 2.384201 0.000000 -1.829132 5 17 0 0.000000 1.091191 0.000000 6 17 0 0.000000 -1.091191 0.000000 7 35 0 -2.470787 0.000000 1.951619 8 35 0 2.470787 0.000000 1.951619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182383 0.000000 3 Cl 3.927350 2.240000 0.000000 4 Cl 2.240000 3.927350 4.768403 0.000000 5 Cl 1.543178 1.543178 3.197005 3.197005 0.000000 6 Cl 1.543178 1.543178 3.197005 3.197005 2.182383 7 Br 4.061589 2.390000 3.781742 6.153453 3.332312 8 Br 2.390000 4.061589 6.153453 3.781742 3.332312 6 7 8 6 Cl 0.000000 7 Br 3.332312 0.000000 8 Br 3.332312 4.941574 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.091191 0.453798 2 13 0 0.000000 -1.091191 0.453798 3 17 0 0.000000 -2.384201 2.282930 4 17 0 0.000000 2.384201 2.282930 5 17 0 1.091191 0.000000 0.453798 6 17 0 -1.091191 0.000000 0.453798 7 35 0 0.000000 -2.470787 -1.497821 8 35 0 0.000000 2.470787 -1.497821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6116960 0.3349892 0.2330776 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 169.6145715491 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1143. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.43D-03 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -88.9990341832 A.U. after 14 cycles NFock= 14 Conv=0.93D-10 -V/T= 3.4976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.34236 -1.12141 -0.84247 -0.83416 -0.79389 Alpha occ. eigenvalues -- -0.79074 -0.73467 -0.69206 -0.67836 -0.66108 Alpha occ. eigenvalues -- -0.56837 -0.50571 -0.44084 -0.41577 -0.40152 Alpha occ. eigenvalues -- -0.37098 -0.35613 -0.35474 -0.34930 -0.34707 Alpha occ. eigenvalues -- -0.32557 -0.32492 -0.32345 -0.31904 Alpha virt. eigenvalues -- -0.05756 -0.00975 -0.00754 -0.00238 0.01863 Alpha virt. eigenvalues -- 0.04806 0.05341 0.09363 0.09425 0.13590 Alpha virt. eigenvalues -- 0.14428 0.16847 0.27868 0.29890 0.44760 Alpha virt. eigenvalues -- 0.48371 0.49708 0.51900 0.55570 0.55723 Alpha virt. eigenvalues -- 0.55801 0.58849 0.65085 0.67060 0.69723 Alpha virt. eigenvalues -- 0.72248 0.75643 0.77995 0.78470 0.78626 Alpha virt. eigenvalues -- 0.81386 0.86037 7.21552 7.57613 8.87636 Alpha virt. eigenvalues -- 9.27014 10.52398 13.58022 19.13106 19.43584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 2.927423 -1.181053 -0.044895 0.449921 0.032578 0.032578 2 Al -1.181053 2.927423 0.449921 -0.044895 0.032578 0.032578 3 Cl -0.044895 0.449921 6.978911 0.000080 -0.047727 -0.047727 4 Cl 0.449921 -0.044895 0.000080 6.978911 -0.047727 -0.047727 5 Cl 0.032578 0.032578 -0.047727 -0.047727 7.666429 -0.663122 6 Cl 0.032578 0.032578 -0.047727 -0.047727 -0.663122 7.666429 7 Br -0.051241 0.497180 -0.023256 -0.000032 -0.052925 -0.052925 8 Br 0.497180 -0.051241 -0.000032 -0.023256 -0.052925 -0.052925 7 8 1 Al -0.051241 0.497180 2 Al 0.497180 -0.051241 3 Cl -0.023256 -0.000032 4 Cl -0.000032 -0.023256 5 Cl -0.052925 -0.052925 6 Cl -0.052925 -0.052925 7 Br 6.888227 0.000044 8 Br 0.000044 6.888227 Mulliken charges: 1 1 Al 0.337509 2 Al 0.337509 3 Cl -0.265275 4 Cl -0.265275 5 Cl 0.132840 6 Cl 0.132840 7 Br -0.205074 8 Br -0.205074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.337509 2 Al 0.337509 3 Cl -0.265275 4 Cl -0.265275 5 Cl 0.132840 6 Cl 0.132840 7 Br -0.205074 8 Br -0.205074 Electronic spatial extent (au): = 1312.7129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5291 Tot= 0.5291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.2697 YY= -124.2533 ZZ= -114.8649 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.1930 YY= -11.7907 ZZ= -2.4023 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -110.9787 XYY= 0.0000 XXY= 0.0000 XXZ= -27.3184 XZZ= 0.0000 YZZ= 0.0000 YYZ= -47.3002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.0994 YYYY= -2464.4347 ZZZZ= -1437.1623 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -429.6824 XXZZ= -282.0975 YYZZ= -688.3848 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.696145715491D+02 E-N=-5.140218005937D+02 KE= 3.563439120735D+01 Symmetry A1 KE= 1.208455528769D+01 Symmetry A2 KE= 5.039671132286D+00 Symmetry B1 KE= 8.874294715238D+00 Symmetry B2 KE= 9.635870072134D+00 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1143. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.094081783 0.000000000 -0.001207491 2 13 -1.094081783 0.000000000 -0.001207491 3 17 0.006114312 0.000000000 0.008676575 4 17 -0.006114312 0.000000000 0.008676575 5 17 0.000000000 1.197107784 -0.002784006 6 17 0.000000000 -1.197107784 -0.002784006 7 35 0.001877630 0.000000000 -0.004685078 8 35 -0.001877630 0.000000000 -0.004685078 ------------------------------------------------------------------- Cartesian Forces: Max 1.197107784 RMS 0.468172809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.807232262 RMS 0.277483234 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15435 0.17088 Eigenvalues --- 0.17088 0.18386 0.18386 0.18386 0.18386 Eigenvalues --- 0.19049 0.19421 0.19937 0.25000 2.21055 Eigenvalues --- 2.34825 2.84172 2.84172 RFO step: Lambda=-7.39498192D-01 EMin= 8.88201643D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.04404861 RMS(Int)= 0.00058726 Iteration 2 RMS(Cart)= 0.00084253 RMS(Int)= 0.00002952 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002951 ClnCor: largest displacement from symmetrization is 1.56D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01061 0.00000 -0.00756 -0.00756 4.22543 R2 2.91618 0.80723 0.00000 0.14607 0.14607 3.06225 R3 2.91618 0.80723 0.00000 0.14607 0.14607 3.06225 R4 4.51645 -0.00491 0.00000 -0.00384 -0.00384 4.51260 R5 4.23299 -0.01061 0.00000 -0.00756 -0.00756 4.22543 R6 2.91618 0.80723 0.00000 0.14607 0.14607 3.06225 R7 2.91618 0.80723 0.00000 0.14607 0.14607 3.06225 R8 4.51645 -0.00491 0.00000 -0.00384 -0.00384 4.51260 A1 1.99124 -0.01219 0.00000 -0.00786 -0.00787 1.98337 A2 1.99124 -0.01219 0.00000 -0.00786 -0.00787 1.98337 A3 1.91091 0.00003 0.00000 -0.00078 -0.00087 1.91004 A4 1.57080 0.04850 0.00000 0.03209 0.03209 1.60289 A5 1.99124 -0.00951 0.00000 -0.00599 -0.00603 1.98521 A6 1.99124 -0.00951 0.00000 -0.00599 -0.00603 1.98521 A7 1.99124 -0.01219 0.00000 -0.00786 -0.00787 1.98337 A8 1.99124 -0.01219 0.00000 -0.00786 -0.00787 1.98337 A9 1.91091 0.00003 0.00000 -0.00078 -0.00087 1.91004 A10 1.57080 0.04850 0.00000 0.03209 0.03209 1.60289 A11 1.99124 -0.00951 0.00000 -0.00599 -0.00603 1.98521 A12 1.99124 -0.00951 0.00000 -0.00599 -0.00603 1.98521 A13 1.57080 -0.04850 0.00000 -0.03209 -0.03209 1.53870 A14 1.57080 -0.04850 0.00000 -0.03209 -0.03209 1.53870 D1 2.03433 0.00915 0.00000 0.00638 0.00634 2.04067 D2 0.00000 0.00126 0.00000 0.00088 0.00089 0.00089 D3 -2.03433 -0.01023 0.00000 -0.00712 -0.00709 -2.04142 D4 -2.03433 -0.00915 0.00000 -0.00638 -0.00634 -2.04067 D5 0.00000 -0.00126 0.00000 -0.00088 -0.00089 -0.00089 D6 2.03433 0.01023 0.00000 0.00712 0.00709 2.04142 D7 -2.03433 -0.00915 0.00000 -0.00638 -0.00634 -2.04067 D8 0.00000 -0.00126 0.00000 -0.00088 -0.00089 -0.00089 D9 2.03433 0.01023 0.00000 0.00712 0.00709 2.04142 D10 2.03433 0.00915 0.00000 0.00638 0.00634 2.04067 D11 0.00000 0.00126 0.00000 0.00088 0.00089 0.00089 D12 -2.03433 -0.01023 0.00000 -0.00712 -0.00709 -2.04142 Item Value Threshold Converged? Maximum Force 0.807232 0.000015 NO RMS Force 0.277483 0.000010 NO Maximum Displacement 0.137748 0.000060 NO RMS Displacement 0.043800 0.000040 NO Predicted change in Energy=-3.573505D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.127314 0.000000 0.000351 2 13 0 -1.127314 0.000000 0.000351 3 17 0 -2.417273 0.000000 -1.826042 4 17 0 2.417273 0.000000 -1.826042 5 17 0 0.000000 1.164085 -0.000373 6 17 0 0.000000 -1.164085 -0.000373 7 35 0 -2.508224 0.000000 1.948550 8 35 0 2.508224 0.000000 1.948550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.254629 0.000000 3 Cl 3.987457 2.236002 0.000000 4 Cl 2.236002 3.987457 4.834546 0.000000 5 Cl 1.620473 1.620473 3.245207 3.245207 0.000000 6 Cl 1.620473 1.620473 3.245207 3.245207 2.328169 7 Br 4.124636 2.387968 3.775687 6.205486 3.382984 8 Br 2.387968 4.124636 6.205486 3.775687 3.382984 6 7 8 6 Cl 0.000000 7 Br 3.382984 0.000000 8 Br 3.382984 5.016448 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.127314 0.452755 2 13 0 0.000000 -1.127314 0.452755 3 17 0 0.000000 -2.417273 2.279148 4 17 0 0.000000 2.417273 2.279148 5 17 0 1.164085 0.000000 0.453480 6 17 0 -1.164085 0.000000 0.453480 7 35 0 0.000000 -2.508224 -1.495443 8 35 0 0.000000 2.508224 -1.495443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6050321 0.3229277 0.2286017 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 166.1339185033 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.97D-03 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -89.4121403696 A.U. after 15 cycles NFock= 15 Conv=0.55D-10 -V/T= 3.5467 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.824067812 0.000000000 -0.000582700 2 13 -0.824067812 0.000000000 -0.000582700 3 17 0.006428027 0.000000000 0.007804711 4 17 -0.006428027 0.000000000 0.007804711 5 17 0.000000000 0.880132590 -0.002740463 6 17 0.000000000 -0.880132590 -0.002740463 7 35 0.002761907 0.000000000 -0.004481547 8 35 -0.002761907 0.000000000 -0.004481547 ------------------------------------------------------------------- Cartesian Forces: Max 0.880132590 RMS 0.348073140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.599570280 RMS 0.205773732 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.13D-01 DEPred=-3.57D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0182D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05872612 RMS(Int)= 0.03115403 Iteration 2 RMS(Cart)= 0.02945782 RMS(Int)= 0.00018099 Iteration 3 RMS(Cart)= 0.00006349 RMS(Int)= 0.00017653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017653 ClnCor: largest displacement from symmetrization is 3.11D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22543 -0.01008 -0.01511 0.00000 -0.01511 4.21032 R2 3.06225 0.59957 0.29213 0.00000 0.29213 3.35438 R3 3.06225 0.59957 0.29213 0.00000 0.29213 3.35438 R4 4.51260 -0.00525 -0.00768 0.00000 -0.00768 4.50492 R5 4.22543 -0.01008 -0.01511 0.00000 -0.01511 4.21032 R6 3.06225 0.59957 0.29213 0.00000 0.29213 3.35438 R7 3.06225 0.59957 0.29213 0.00000 0.29213 3.35438 R8 4.51260 -0.00525 -0.00768 0.00000 -0.00768 4.50492 A1 1.98337 -0.00537 -0.01574 0.00000 -0.01583 1.96754 A2 1.98337 -0.00537 -0.01574 0.00000 -0.01583 1.96754 A3 1.91004 0.00083 -0.00174 0.00000 -0.00224 1.90780 A4 1.60289 0.01749 0.06418 0.00000 0.06418 1.66707 A5 1.98521 -0.00307 -0.01206 0.00000 -0.01228 1.97294 A6 1.98521 -0.00307 -0.01206 0.00000 -0.01228 1.97294 A7 1.98337 -0.00537 -0.01574 0.00000 -0.01583 1.96754 A8 1.98337 -0.00537 -0.01574 0.00000 -0.01583 1.96754 A9 1.91004 0.00083 -0.00174 0.00000 -0.00224 1.90780 A10 1.60289 0.01749 0.06418 0.00000 0.06418 1.66707 A11 1.98521 -0.00307 -0.01206 0.00000 -0.01228 1.97294 A12 1.98521 -0.00307 -0.01206 0.00000 -0.01228 1.97294 A13 1.53870 -0.01749 -0.06418 0.00000 -0.06418 1.47452 A14 1.53870 -0.01749 -0.06418 0.00000 -0.06418 1.47452 D1 2.04067 0.00253 0.01268 0.00000 0.01245 2.05312 D2 0.00089 0.00107 0.00179 0.00000 0.00188 0.00277 D3 -2.04142 -0.00360 -0.01419 0.00000 -0.01405 -2.05547 D4 -2.04067 -0.00253 -0.01268 0.00000 -0.01245 -2.05312 D5 -0.00089 -0.00107 -0.00179 0.00000 -0.00188 -0.00277 D6 2.04142 0.00360 0.01419 0.00000 0.01405 2.05547 D7 -2.04067 -0.00253 -0.01268 0.00000 -0.01245 -2.05312 D8 -0.00089 -0.00107 -0.00179 0.00000 -0.00188 -0.00277 D9 2.04142 0.00360 0.01419 0.00000 0.01405 2.05547 D10 2.04067 0.00253 0.01268 0.00000 0.01245 2.05312 D11 0.00089 0.00107 0.00179 0.00000 0.00188 0.00277 D12 -2.04142 -0.00360 -0.01419 0.00000 -0.01405 -2.05547 Item Value Threshold Converged? Maximum Force 0.599570 0.000015 NO RMS Force 0.205774 0.000010 NO Maximum Displacement 0.283488 0.000060 NO RMS Displacement 0.086185 0.000040 NO Predicted change in Energy=-4.542272D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.193307 0.000000 0.001095 2 13 0 -1.193307 0.000000 0.001095 3 17 0 -2.477722 0.000000 -1.819423 4 17 0 2.477722 0.000000 -1.819423 5 17 0 0.000000 1.314100 -0.001356 6 17 0 0.000000 -1.314100 -0.001356 7 35 0 -2.577221 0.000000 1.942171 8 35 0 2.577221 0.000000 1.942171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.386615 0.000000 3 Cl 4.097651 2.228005 0.000000 4 Cl 2.228005 4.097651 4.955443 0.000000 5 Cl 1.775063 1.775063 3.342354 3.342354 0.000000 6 Cl 1.775063 1.775063 3.342354 3.342354 2.628200 7 Br 4.240832 2.383903 3.762910 6.300955 3.485143 8 Br 2.383903 4.240832 6.300955 3.762910 3.485143 6 7 8 6 Cl 0.000000 7 Br 3.485143 0.000000 8 Br 3.485143 5.154441 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.193307 0.450575 2 13 0 0.000000 -1.193307 0.450575 3 17 0 0.000000 -2.477722 2.271094 4 17 0 0.000000 2.477722 2.271094 5 17 0 1.314100 0.000000 0.453027 6 17 0 -1.314100 0.000000 0.453027 7 35 0 0.000000 -2.577221 -1.490501 8 35 0 0.000000 2.577221 -1.490501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5902073 0.3016591 0.2206837 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 159.9338725838 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1140. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 4.42D-03 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -89.9382626631 A.U. after 15 cycles NFock= 15 Conv=0.99D-10 -V/T= 3.6225 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1140. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.474877340 0.000000000 0.000317582 2 13 -0.474877340 0.000000000 0.000317582 3 17 0.006848284 0.000000000 0.005615677 4 17 -0.006848284 0.000000000 0.005615677 5 17 0.000000000 0.466388974 -0.002321609 6 17 0.000000000 -0.466388974 -0.002321609 7 35 0.004298349 0.000000000 -0.003611650 8 35 -0.004298349 0.000000000 -0.003611650 ------------------------------------------------------------------- Cartesian Forces: Max 0.474877340 RMS 0.192168027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328512556 RMS 0.112988900 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68168. Iteration 1 RMS(Cart)= 0.06576640 RMS(Int)= 0.09861828 Iteration 2 RMS(Cart)= 0.06355558 RMS(Int)= 0.02998781 Iteration 3 RMS(Cart)= 0.02831263 RMS(Int)= 0.00052820 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00052819 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052819 ClnCor: largest displacement from symmetrization is 1.43D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21032 -0.00854 -0.02541 0.00000 -0.02541 4.18491 R2 3.35438 0.32851 0.49127 0.00000 0.49127 3.84566 R3 3.35438 0.32851 0.49127 0.00000 0.49127 3.84566 R4 4.50492 -0.00544 -0.01292 0.00000 -0.01292 4.49200 R5 4.21032 -0.00854 -0.02541 0.00000 -0.02541 4.18491 R6 3.35438 0.32851 0.49127 0.00000 0.49127 3.84566 R7 3.35438 0.32851 0.49127 0.00000 0.49127 3.84566 R8 4.50492 -0.00544 -0.01292 0.00000 -0.01292 4.49200 A1 1.96754 0.00304 -0.02662 0.00000 -0.02687 1.94068 A2 1.96754 0.00304 -0.02662 0.00000 -0.02687 1.94068 A3 1.90780 0.00335 -0.00377 0.00000 -0.00527 1.90252 A4 1.66707 -0.02113 0.10793 0.00000 0.10789 1.77496 A5 1.97294 0.00479 -0.02064 0.00000 -0.02133 1.95161 A6 1.97294 0.00479 -0.02064 0.00000 -0.02133 1.95161 A7 1.96754 0.00304 -0.02662 0.00000 -0.02687 1.94068 A8 1.96754 0.00304 -0.02662 0.00000 -0.02687 1.94068 A9 1.90780 0.00335 -0.00377 0.00000 -0.00527 1.90252 A10 1.66707 -0.02113 0.10793 0.00000 0.10789 1.77496 A11 1.97294 0.00479 -0.02064 0.00000 -0.02133 1.95161 A12 1.97294 0.00479 -0.02064 0.00000 -0.02133 1.95161 A13 1.47452 0.02112 -0.10794 0.00000 -0.10790 1.36662 A14 1.47452 0.02112 -0.10794 0.00000 -0.10790 1.36662 D1 2.05312 -0.00586 0.02093 0.00000 0.02025 2.07336 D2 0.00277 0.00075 0.00316 0.00000 0.00343 0.00621 D3 -2.05547 0.00495 -0.02362 0.00000 -0.02321 -2.07867 D4 -2.05312 0.00586 -0.02093 0.00000 -0.02025 -2.07336 D5 -0.00277 -0.00075 -0.00316 0.00000 -0.00343 -0.00621 D6 2.05547 -0.00495 0.02362 0.00000 0.02321 2.07867 D7 -2.05312 0.00586 -0.02093 0.00000 -0.02025 -2.07336 D8 -0.00277 -0.00075 -0.00316 0.00000 -0.00343 -0.00621 D9 2.05547 -0.00495 0.02362 0.00000 0.02321 2.07867 D10 2.05312 -0.00586 0.02093 0.00000 0.02025 2.07336 D11 0.00277 0.00075 0.00316 0.00000 0.00343 0.00621 D12 -2.05547 0.00495 -0.02362 0.00000 -0.02321 -2.07867 Item Value Threshold Converged? Maximum Force 0.328513 0.000015 NO RMS Force 0.112989 0.000010 NO Maximum Displacement 0.498949 0.000060 NO RMS Displacement 0.141234 0.000040 NO Predicted change in Energy=-1.707851D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.284843 0.000000 0.002476 2 13 0 -1.284843 0.000000 0.002476 3 17 0 -2.561568 0.000000 -1.807011 4 17 0 2.561568 0.000000 -1.807011 5 17 0 0.000000 1.578133 -0.003708 6 17 0 0.000000 -1.578133 -0.003708 7 35 0 -2.674910 0.000000 1.930729 8 35 0 2.674910 0.000000 1.930729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.569686 0.000000 3 Cl 4.250779 2.214558 0.000000 4 Cl 2.214558 4.250779 5.123135 0.000000 5 Cl 2.035034 2.035034 3.507710 3.507710 0.000000 6 Cl 2.035034 2.035034 3.507710 3.507710 3.156265 7 Br 4.404294 2.377067 3.739458 6.433614 3.658920 8 Br 2.377067 4.404294 6.433614 3.739458 3.658920 6 7 8 6 Cl 0.000000 7 Br 3.658920 0.000000 8 Br 3.658920 5.349819 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.284843 0.446615 2 13 0 0.000000 -1.284843 0.446615 3 17 0 0.000000 -2.561568 2.256102 4 17 0 0.000000 2.561568 2.256102 5 17 0 1.578133 0.000000 0.452800 6 17 0 -1.578133 0.000000 0.452800 7 35 0 0.000000 -2.674910 -1.481638 8 35 0 0.000000 2.674910 -1.481638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5611677 0.2729547 0.2102472 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 151.3249540625 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1132. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 7.36D-03 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.3195048874 A.U. after 14 cycles NFock= 14 Conv=0.53D-09 -V/T= 3.7017 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1132. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.193923191 0.000000000 0.001463702 2 13 -0.193923191 0.000000000 0.001463702 3 17 0.007121515 0.000000000 0.001478122 4 17 -0.007121515 0.000000000 0.001478122 5 17 0.000000000 0.138514677 -0.001370982 6 17 0.000000000 -0.138514677 -0.001370982 7 35 0.006303757 0.000000000 -0.001570842 8 35 -0.006303757 0.000000000 -0.001570842 ------------------------------------------------------------------- Cartesian Forces: Max 0.193923191 RMS 0.068854707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110689689 RMS 0.041336053 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99992. Iteration 1 RMS(Cart)= 0.07091331 RMS(Int)= 0.09866839 Iteration 2 RMS(Cart)= 0.06147437 RMS(Int)= 0.03004376 Iteration 3 RMS(Cart)= 0.02753117 RMS(Int)= 0.00066062 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00066062 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066062 ClnCor: largest displacement from symmetrization is 5.51D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18491 -0.00531 -0.02541 0.00000 -0.02541 4.15950 R2 3.84566 0.11069 0.49124 0.00000 0.49124 4.33689 R3 3.84566 0.11069 0.49124 0.00000 0.49124 4.33689 R4 4.49200 -0.00496 -0.01292 0.00000 -0.01292 4.47909 R5 4.18491 -0.00531 -0.02541 0.00000 -0.02541 4.15950 R6 3.84566 0.11069 0.49124 0.00000 0.49124 4.33689 R7 3.84566 0.11069 0.49124 0.00000 0.49124 4.33689 R8 4.49200 -0.00496 -0.01292 0.00000 -0.01292 4.47909 A1 1.94068 0.00738 -0.02686 0.00000 -0.02718 1.91350 A2 1.94068 0.00738 -0.02686 0.00000 -0.02718 1.91350 A3 1.90252 0.00856 -0.00527 0.00000 -0.00712 1.89541 A4 1.77496 -0.04277 0.10788 0.00000 0.10777 1.88273 A5 1.95161 0.00858 -0.02133 0.00000 -0.02224 1.92936 A6 1.95161 0.00858 -0.02133 0.00000 -0.02224 1.92936 A7 1.94068 0.00738 -0.02686 0.00000 -0.02718 1.91350 A8 1.94068 0.00738 -0.02686 0.00000 -0.02718 1.91350 A9 1.90252 0.00856 -0.00527 0.00000 -0.00712 1.89541 A10 1.77496 -0.04277 0.10788 0.00000 0.10777 1.88273 A11 1.95161 0.00858 -0.02133 0.00000 -0.02224 1.92936 A12 1.95161 0.00858 -0.02133 0.00000 -0.02224 1.92936 A13 1.36662 0.04277 -0.10790 0.00000 -0.10780 1.25882 A14 1.36662 0.04277 -0.10790 0.00000 -0.10780 1.25882 D1 2.07336 -0.01145 0.02025 0.00000 0.01941 2.09278 D2 0.00621 0.00034 0.00343 0.00000 0.00377 0.00998 D3 -2.07867 0.01096 -0.02320 0.00000 -0.02271 -2.10138 D4 -2.07336 0.01145 -0.02025 0.00000 -0.01941 -2.09278 D5 -0.00621 -0.00034 -0.00343 0.00000 -0.00377 -0.00998 D6 2.07867 -0.01096 0.02320 0.00000 0.02271 2.10138 D7 -2.07336 0.01145 -0.02025 0.00000 -0.01941 -2.09278 D8 -0.00621 -0.00034 -0.00343 0.00000 -0.00377 -0.00998 D9 2.07867 -0.01096 0.02320 0.00000 0.02271 2.10138 D10 2.07336 -0.01145 0.02025 0.00000 0.01941 2.09278 D11 0.00621 0.00034 0.00343 0.00000 0.00377 0.00998 D12 -2.07867 0.01096 -0.02320 0.00000 -0.02271 -2.10138 Item Value Threshold Converged? Maximum Force 0.110690 0.000015 NO RMS Force 0.041336 0.000010 NO Maximum Displacement 0.523539 0.000060 NO RMS Displacement 0.137925 0.000040 NO Predicted change in Energy=-2.378557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.350982 0.000000 0.004023 2 13 0 -1.350982 0.000000 0.004023 3 17 0 -2.621971 0.000000 -1.793052 4 17 0 2.621971 0.000000 -1.793052 5 17 0 0.000000 1.855178 -0.006872 6 17 0 0.000000 -1.855178 -0.006872 7 35 0 -2.748552 0.000000 1.918388 8 35 0 2.748552 0.000000 1.918388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.701963 0.000000 3 Cl 4.360485 2.201112 0.000000 4 Cl 2.201112 4.360485 5.243941 0.000000 5 Cl 2.294985 2.294985 3.675167 3.675167 0.000000 6 Cl 2.294985 2.294985 3.675167 3.675167 3.710355 7 Br 4.524486 2.370231 3.713598 6.528193 3.834430 8 Br 2.370231 4.524486 6.528193 3.713598 3.834430 6 7 8 6 Cl 0.000000 7 Br 3.834430 0.000000 8 Br 3.834430 5.497105 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.350982 0.442283 2 13 0 0.000000 -1.350982 0.442283 3 17 0 0.000000 -2.621971 2.239359 4 17 0 0.000000 2.621971 2.239359 5 17 0 1.855178 0.000000 0.453179 6 17 0 -1.855178 0.000000 0.453179 7 35 0 0.000000 -2.748552 -1.472081 8 35 0 0.000000 2.748552 -1.472081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5279654 0.2511349 0.2031108 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 144.4444872112 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 9.95D-03 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4166550565 A.U. after 14 cycles NFock= 14 Conv=0.57D-09 -V/T= 3.7434 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.084085581 0.000000000 0.002489602 2 13 -0.084085581 0.000000000 0.002489602 3 17 0.007042527 0.000000000 -0.002428358 4 17 -0.007042527 0.000000000 -0.002428358 5 17 0.000000000 0.010612169 -0.000542886 6 17 0.000000000 -0.010612169 -0.000542886 7 35 0.007734656 0.000000000 0.000481641 8 35 -0.007734656 0.000000000 0.000481641 ------------------------------------------------------------------- Cartesian Forces: Max 0.084085581 RMS 0.024672939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045695362 RMS 0.019653510 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08882 0.10119 0.13626 0.15687 Eigenvalues --- 0.17088 0.17108 0.17277 0.18624 0.19039 Eigenvalues --- 0.20725 0.20725 0.20826 0.20826 0.27791 Eigenvalues --- 2.28695 2.70337 2.84168 RFO step: Lambda=-3.83209878D-02 EMin= 8.88201643D-02 Quartic linear search produced a step of 0.31425. Iteration 1 RMS(Cart)= 0.09835950 RMS(Int)= 0.00366967 Iteration 2 RMS(Cart)= 0.00528401 RMS(Int)= 0.00113052 Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00113046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113046 ClnCor: largest displacement from symmetrization is 1.04D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15950 -0.00208 -0.00799 -0.00887 -0.01685 4.14265 R2 4.33689 0.02469 0.15437 0.01584 0.17021 4.50710 R3 4.33689 0.02469 0.15437 0.01584 0.17021 4.50710 R4 4.47909 -0.00417 -0.00406 -0.03387 -0.03793 4.44116 R5 4.15950 -0.00208 -0.00799 -0.00887 -0.01685 4.14265 R6 4.33689 0.02469 0.15437 0.01584 0.17021 4.50710 R7 4.33689 0.02469 0.15437 0.01584 0.17021 4.50710 R8 4.47909 -0.00417 -0.00406 -0.03387 -0.03793 4.44116 A1 1.91350 0.00767 -0.00854 0.01842 0.00781 1.92132 A2 1.91350 0.00767 -0.00854 0.01842 0.00781 1.92132 A3 1.89541 0.01331 -0.00224 0.07697 0.07309 1.96850 A4 1.88273 -0.04570 0.03387 -0.15714 -0.12431 1.75841 A5 1.92936 0.00851 -0.00699 0.02133 0.01237 1.94173 A6 1.92936 0.00851 -0.00699 0.02133 0.01237 1.94173 A7 1.91350 0.00767 -0.00854 0.01842 0.00781 1.92132 A8 1.91350 0.00767 -0.00854 0.01842 0.00781 1.92132 A9 1.89541 0.01331 -0.00224 0.07697 0.07309 1.96850 A10 1.88273 -0.04570 0.03387 -0.15714 -0.12431 1.75841 A11 1.92936 0.00851 -0.00699 0.02133 0.01237 1.94173 A12 1.92936 0.00851 -0.00699 0.02133 0.01237 1.94173 A13 1.25882 0.04569 -0.03388 0.15713 0.12430 1.38312 A14 1.25882 0.04569 -0.03388 0.15713 0.12430 1.38312 D1 2.09278 -0.01334 0.00610 -0.05992 -0.05341 2.03937 D2 0.00998 0.00003 0.00118 0.00016 0.00126 0.01124 D3 -2.10138 0.01331 -0.00714 0.06030 0.05284 -2.04854 D4 -2.09278 0.01334 -0.00610 0.05992 0.05341 -2.03937 D5 -0.00998 -0.00003 -0.00118 -0.00016 -0.00126 -0.01124 D6 2.10138 -0.01331 0.00714 -0.06030 -0.05284 2.04854 D7 -2.09278 0.01334 -0.00610 0.05992 0.05341 -2.03937 D8 -0.00998 -0.00003 -0.00118 -0.00016 -0.00126 -0.01124 D9 2.10138 -0.01331 0.00714 -0.06030 -0.05284 2.04854 D10 2.09278 -0.01334 0.00610 -0.05992 -0.05341 2.03937 D11 0.00998 0.00003 0.00118 0.00016 0.00126 0.01124 D12 -2.10138 0.01331 -0.00714 0.06030 0.05284 -2.04854 Item Value Threshold Converged? Maximum Force 0.045695 0.000015 NO RMS Force 0.019654 0.000010 NO Maximum Displacement 0.321365 0.000060 NO RMS Displacement 0.101682 0.000040 NO Predicted change in Energy=-2.276134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.521041 0.000000 0.006886 2 13 0 -1.521041 0.000000 0.006886 3 17 0 -2.717310 0.000000 -1.830139 4 17 0 2.717310 0.000000 -1.830139 5 17 0 0.000000 1.837050 -0.006277 6 17 0 0.000000 -1.837050 -0.006277 7 35 0 -2.840024 0.000000 1.952017 8 35 0 2.840024 0.000000 1.952017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.042082 0.000000 3 Cl 4.619337 2.192195 0.000000 4 Cl 2.192195 4.619337 5.434620 0.000000 5 Cl 2.385056 2.385056 3.752998 3.752998 0.000000 6 Cl 2.385056 2.385056 3.752998 3.752998 3.674100 7 Br 4.775188 2.350160 3.784145 6.722251 3.908376 8 Br 2.350160 4.775188 6.722251 3.784145 3.908376 6 7 8 6 Cl 0.000000 7 Br 3.908376 0.000000 8 Br 3.908376 5.680049 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.521041 0.446663 2 13 0 0.000000 -1.521041 0.446663 3 17 0 0.000000 -2.717310 2.283688 4 17 0 0.000000 2.717310 2.283688 5 17 0 1.837050 0.000000 0.459826 6 17 0 -1.837050 0.000000 0.459826 7 35 0 0.000000 -2.840024 -1.498467 8 35 0 0.000000 2.840024 -1.498467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5159426 0.2350225 0.1901477 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 141.2504303706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1119. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.46D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4511399967 A.U. after 13 cycles NFock= 13 Conv=0.87D-09 -V/T= 3.7532 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1119. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.038085249 0.000000000 0.000350001 2 13 -0.038085249 0.000000000 0.000350001 3 17 0.005068622 0.000000000 -0.001997521 4 17 -0.005068622 0.000000000 -0.001997521 5 17 0.000000000 -0.009593052 -0.000036130 6 17 0.000000000 0.009593052 -0.000036130 7 35 0.004851586 0.000000000 0.001683650 8 35 -0.004851586 0.000000000 0.001683650 ------------------------------------------------------------------- Cartesian Forces: Max 0.038085249 RMS 0.011542278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026851016 RMS 0.010747619 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.45D-02 DEPred=-2.28D-02 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 8.4853D-01 1.3919D+00 Trust test= 1.52D+00 RLast= 4.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08889 0.10119 0.10874 0.14491 Eigenvalues --- 0.16297 0.17088 0.17124 0.18389 0.19501 Eigenvalues --- 0.19708 0.19708 0.19818 0.19818 0.23410 Eigenvalues --- 2.42695 2.67784 2.84168 RFO step: Lambda=-7.86340507D-03 EMin= 8.88201643D-02 Quartic linear search produced a step of 1.76117. Iteration 1 RMS(Cart)= 0.14355594 RMS(Int)= 0.02895853 Iteration 2 RMS(Cart)= 0.06172716 RMS(Int)= 0.00822653 Iteration 3 RMS(Cart)= 0.00088864 RMS(Int)= 0.00815884 Iteration 4 RMS(Cart)= 0.00000489 RMS(Int)= 0.00815884 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00815884 ClnCor: largest displacement from symmetrization is 2.82D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14265 -0.00109 -0.02968 -0.00586 -0.03554 4.10711 R2 4.50710 0.00529 0.29977 -0.06078 0.23899 4.74609 R3 4.50710 0.00529 0.29977 -0.06078 0.23899 4.74609 R4 4.44116 -0.00133 -0.06680 -0.00330 -0.07010 4.37106 R5 4.14265 -0.00109 -0.02968 -0.00586 -0.03554 4.10711 R6 4.50710 0.00529 0.29977 -0.06078 0.23899 4.74609 R7 4.50710 0.00529 0.29977 -0.06078 0.23899 4.74609 R8 4.44116 -0.00133 -0.06680 -0.00330 -0.07010 4.37106 A1 1.92132 0.00307 0.01376 -0.00921 -0.00961 1.91170 A2 1.92132 0.00307 0.01376 -0.00921 -0.00961 1.91170 A3 1.96850 0.01006 0.12873 0.06884 0.18856 2.15707 A4 1.75841 -0.02685 -0.21894 -0.04328 -0.26926 1.48915 A5 1.94173 0.00346 0.02178 -0.01013 -0.00200 1.93973 A6 1.94173 0.00346 0.02178 -0.01013 -0.00200 1.93973 A7 1.92132 0.00307 0.01376 -0.00921 -0.00961 1.91170 A8 1.92132 0.00307 0.01376 -0.00921 -0.00961 1.91170 A9 1.96850 0.01006 0.12873 0.06884 0.18856 2.15707 A10 1.75841 -0.02685 -0.21894 -0.04328 -0.26926 1.48915 A11 1.94173 0.00346 0.02178 -0.01013 -0.00200 1.93973 A12 1.94173 0.00346 0.02178 -0.01013 -0.00200 1.93973 A13 1.38312 0.02685 0.21891 0.04330 0.26926 1.65238 A14 1.38312 0.02685 0.21891 0.04330 0.26926 1.65238 D1 2.03937 -0.00891 -0.09406 -0.03775 -0.12481 1.91456 D2 0.01124 -0.00015 0.00222 -0.00203 -0.00051 0.01072 D3 -2.04854 0.00895 0.09306 0.03737 0.12417 -1.92437 D4 -2.03937 0.00891 0.09406 0.03775 0.12481 -1.91456 D5 -0.01124 0.00015 -0.00222 0.00203 0.00051 -0.01072 D6 2.04854 -0.00895 -0.09306 -0.03737 -0.12417 1.92437 D7 -2.03937 0.00891 0.09406 0.03775 0.12481 -1.91456 D8 -0.01124 0.00015 -0.00222 0.00203 0.00051 -0.01072 D9 2.04854 -0.00895 -0.09306 -0.03737 -0.12417 1.92437 D10 2.03937 -0.00891 -0.09406 -0.03775 -0.12481 1.91456 D11 0.01124 -0.00015 0.00222 -0.00203 -0.00051 0.01072 D12 -2.04854 0.00895 0.09306 0.03737 0.12417 -1.92437 Item Value Threshold Converged? Maximum Force 0.026851 0.000015 NO RMS Force 0.010748 0.000010 NO Maximum Displacement 0.615714 0.000060 NO RMS Displacement 0.190255 0.000040 NO Predicted change in Energy=-3.634211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.846862 0.000000 0.010102 2 13 0 -1.846862 0.000000 0.010102 3 17 0 -2.849046 0.000000 -1.918431 4 17 0 2.849046 0.000000 -1.918431 5 17 0 0.000000 1.701962 -0.003316 6 17 0 0.000000 -1.701962 -0.003316 7 35 0 -2.966495 0.000000 2.034132 8 35 0 2.966495 0.000000 2.034132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.693725 0.000000 3 Cl 5.076495 2.173388 0.000000 4 Cl 2.173388 5.076495 5.698092 0.000000 5 Cl 2.511525 2.511525 3.831632 3.831632 0.000000 6 Cl 2.511525 2.511525 3.831632 3.831632 3.403924 7 Br 5.221600 2.313066 3.954308 7.031592 3.980950 8 Br 2.313066 5.221600 7.031592 3.954308 3.980950 6 7 8 6 Cl 0.000000 7 Br 3.980950 0.000000 8 Br 3.980950 5.932991 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.846862 0.461315 2 13 0 0.000000 -1.846862 0.461315 3 17 0 0.000000 -2.849046 2.389849 4 17 0 0.000000 2.849046 2.389849 5 17 0 1.701962 0.000000 0.474734 6 17 0 -1.701962 0.000000 0.474734 7 35 0 0.000000 -2.966495 -1.562715 8 35 0 0.000000 2.966495 -1.562715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4986874 0.2156683 0.1712243 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.6087954075 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 527 LenP2D= 1107. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.40D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4688241968 A.U. after 14 cycles NFock= 14 Conv=0.41D-09 -V/T= 3.7596 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 527 LenP2D= 1107. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.016732348 0.000000000 -0.003677428 2 13 0.016732348 0.000000000 -0.003677428 3 17 -0.000149892 0.000000000 -0.001624828 4 17 0.000149892 0.000000000 -0.001624828 5 17 0.000000000 -0.014654745 0.000585834 6 17 0.000000000 0.014654745 0.000585834 7 35 -0.001704309 0.000000000 0.004716421 8 35 0.001704309 0.000000000 0.004716421 ------------------------------------------------------------------- Cartesian Forces: Max 0.016732348 RMS 0.006685878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010437400 RMS 0.003840315 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.77D-02 DEPred=-3.63D-03 R= 4.87D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-01 DXNew= 1.4270D+00 2.5567D+00 Trust test= 4.87D+00 RLast= 8.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07280 0.08882 0.08982 0.10120 0.15752 Eigenvalues --- 0.16747 0.17088 0.17127 0.17372 0.17372 Eigenvalues --- 0.17457 0.17457 0.20642 0.20731 0.24130 Eigenvalues --- 2.59638 2.61935 2.84169 RFO step: Lambda=-2.86624577D-03 EMin= 7.27984845D-02 Quartic linear search produced a step of -0.17855. Iteration 1 RMS(Cart)= 0.03040798 RMS(Int)= 0.00109329 Iteration 2 RMS(Cart)= 0.00041777 RMS(Int)= 0.00107136 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00107136 ClnCor: largest displacement from symmetrization is 9.60D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10711 0.00151 0.00635 0.00733 0.01368 4.12078 R2 4.74609 -0.01044 -0.04267 -0.05385 -0.09652 4.64958 R3 4.74609 -0.01044 -0.04267 -0.05385 -0.09652 4.64958 R4 4.37106 0.00495 0.01252 0.04287 0.05539 4.42645 R5 4.10711 0.00151 0.00635 0.00733 0.01368 4.12078 R6 4.74609 -0.01044 -0.04267 -0.05385 -0.09652 4.64958 R7 4.74609 -0.01044 -0.04267 -0.05385 -0.09652 4.64958 R8 4.37106 0.00495 0.01252 0.04287 0.05539 4.42645 A1 1.91170 -0.00008 0.00172 0.00290 0.00642 1.91812 A2 1.91170 -0.00008 0.00172 0.00290 0.00642 1.91812 A3 2.15707 0.00143 -0.03367 0.00990 -0.02286 2.13421 A4 1.48915 -0.00071 0.04808 -0.02954 0.01951 1.50867 A5 1.93973 -0.00066 0.00036 0.00037 0.00251 1.94224 A6 1.93973 -0.00066 0.00036 0.00037 0.00251 1.94224 A7 1.91170 -0.00008 0.00172 0.00290 0.00642 1.91812 A8 1.91170 -0.00008 0.00172 0.00290 0.00642 1.91812 A9 2.15707 0.00143 -0.03367 0.00990 -0.02286 2.13421 A10 1.48915 -0.00071 0.04808 -0.02954 0.01951 1.50867 A11 1.93973 -0.00066 0.00036 0.00037 0.00251 1.94224 A12 1.93973 -0.00066 0.00036 0.00037 0.00251 1.94224 A13 1.65238 0.00072 -0.04808 0.02956 -0.01950 1.63288 A14 1.65238 0.00072 -0.04808 0.02956 -0.01950 1.63288 D1 1.91456 -0.00065 0.02228 -0.00908 0.01219 1.92675 D2 0.01072 -0.00031 0.00009 -0.00202 -0.00188 0.00884 D3 -1.92437 0.00071 -0.02217 0.00887 -0.01234 -1.93671 D4 -1.91456 0.00065 -0.02228 0.00908 -0.01219 -1.92675 D5 -0.01072 0.00031 -0.00009 0.00202 0.00188 -0.00884 D6 1.92437 -0.00071 0.02217 -0.00887 0.01234 1.93671 D7 -1.91456 0.00065 -0.02228 0.00908 -0.01219 -1.92675 D8 -0.01072 0.00031 -0.00009 0.00202 0.00188 -0.00884 D9 1.92437 -0.00071 0.02217 -0.00887 0.01234 1.93671 D10 1.91456 -0.00065 0.02228 -0.00908 0.01219 1.92675 D11 0.01072 -0.00031 0.00009 -0.00202 -0.00188 0.00884 D12 -1.92437 0.00071 -0.02217 0.00887 -0.01234 -1.93671 Item Value Threshold Converged? Maximum Force 0.010437 0.000015 NO RMS Force 0.003840 0.000010 NO Maximum Displacement 0.101853 0.000060 NO RMS Displacement 0.030215 0.000040 NO Predicted change in Energy=-2.136480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.792964 0.000000 0.004270 2 13 0 -1.792964 0.000000 0.004270 3 17 0 -2.823183 0.000000 -1.917649 4 17 0 2.823183 0.000000 -1.917649 5 17 0 0.000000 1.684925 -0.006585 6 17 0 0.000000 -1.684925 -0.006585 7 35 0 -2.947328 0.000000 2.042450 8 35 0 2.947328 0.000000 2.042450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.585929 0.000000 3 Cl 5.000259 2.180624 0.000000 4 Cl 2.180624 5.000259 5.646366 0.000000 5 Cl 2.460449 2.460449 3.802828 3.802828 0.000000 6 Cl 2.460449 2.460449 3.802828 3.802828 3.369850 7 Br 5.159898 2.342378 3.962044 6.998656 3.965383 8 Br 2.342378 5.159898 6.998656 3.962044 3.965383 6 7 8 6 Cl 0.000000 7 Br 3.965383 0.000000 8 Br 3.965383 5.894656 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.792964 0.469258 2 13 0 0.000000 -1.792964 0.469258 3 17 0 0.000000 -2.823183 2.391177 4 17 0 0.000000 2.823183 2.391177 5 17 0 1.684925 0.000000 0.480113 6 17 0 -1.684925 0.000000 0.480113 7 35 0 0.000000 -2.947328 -1.568922 8 35 0 0.000000 2.947328 -1.568922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4985769 0.2196781 0.1732480 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.4419817832 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.25D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4717999418 A.U. after 11 cycles NFock= 11 Conv=0.93D-09 -V/T= 3.7583 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003612933 0.000000000 0.000691833 2 13 0.003612933 0.000000000 0.000691833 3 17 0.000852001 0.000000000 -0.000228943 4 17 -0.000852001 0.000000000 -0.000228943 5 17 0.000000000 -0.008883693 0.000472188 6 17 0.000000000 0.008883693 0.000472188 7 35 0.001670149 0.000000000 -0.000935077 8 35 -0.001670149 0.000000000 -0.000935077 ------------------------------------------------------------------- Cartesian Forces: Max 0.008883693 RMS 0.002844834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005278196 RMS 0.002149973 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.98D-03 DEPred=-2.14D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.4000D+00 6.5554D-01 Trust test= 1.39D+00 RLast= 2.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05073 0.08882 0.10071 0.10210 0.12901 Eigenvalues --- 0.16547 0.17088 0.17257 0.17555 0.17555 Eigenvalues --- 0.17632 0.17632 0.20470 0.20620 0.23836 Eigenvalues --- 2.59595 2.60070 2.84170 RFO step: Lambda=-1.14178895D-03 EMin= 5.07304913D-02 Quartic linear search produced a step of 0.45849. Iteration 1 RMS(Cart)= 0.02528058 RMS(Int)= 0.00008869 Iteration 2 RMS(Cart)= 0.00016312 RMS(Int)= 0.00003091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003091 ClnCor: largest displacement from symmetrization is 1.24D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12078 -0.00020 0.00627 -0.00319 0.00308 4.12386 R2 4.64958 -0.00528 -0.04425 -0.03354 -0.07779 4.57179 R3 4.64958 -0.00528 -0.04425 -0.03354 -0.07779 4.57179 R4 4.42645 -0.00164 0.02540 -0.03930 -0.01390 4.41255 R5 4.12078 -0.00020 0.00627 -0.00319 0.00308 4.12386 R6 4.64958 -0.00528 -0.04425 -0.03354 -0.07779 4.57179 R7 4.64958 -0.00528 -0.04425 -0.03354 -0.07779 4.57179 R8 4.42645 -0.00164 0.02540 -0.03930 -0.01390 4.41255 A1 1.91812 0.00003 0.00294 0.00127 0.00417 1.92229 A2 1.91812 0.00003 0.00294 0.00127 0.00417 1.92229 A3 2.13421 0.00187 -0.01048 0.01167 0.00118 2.13539 A4 1.50867 -0.00232 0.00895 -0.02038 -0.01146 1.49721 A5 1.94224 -0.00048 0.00115 -0.00201 -0.00091 1.94133 A6 1.94224 -0.00048 0.00115 -0.00201 -0.00091 1.94133 A7 1.91812 0.00003 0.00294 0.00127 0.00417 1.92229 A8 1.91812 0.00003 0.00294 0.00127 0.00417 1.92229 A9 2.13421 0.00187 -0.01048 0.01167 0.00118 2.13539 A10 1.50867 -0.00232 0.00895 -0.02038 -0.01146 1.49721 A11 1.94224 -0.00048 0.00115 -0.00201 -0.00091 1.94133 A12 1.94224 -0.00048 0.00115 -0.00201 -0.00091 1.94133 A13 1.63288 0.00232 -0.00894 0.02040 0.01149 1.64437 A14 1.63288 0.00232 -0.00894 0.02040 0.01149 1.64437 D1 1.92675 -0.00110 0.00559 -0.00823 -0.00261 1.92414 D2 0.00884 -0.00029 -0.00086 -0.00228 -0.00314 0.00570 D3 -1.93671 0.00119 -0.00566 0.00809 0.00240 -1.93432 D4 -1.92675 0.00110 -0.00559 0.00823 0.00261 -1.92414 D5 -0.00884 0.00029 0.00086 0.00228 0.00314 -0.00570 D6 1.93671 -0.00119 0.00566 -0.00809 -0.00240 1.93432 D7 -1.92675 0.00110 -0.00559 0.00823 0.00261 -1.92414 D8 -0.00884 0.00029 0.00086 0.00228 0.00314 -0.00570 D9 1.93671 -0.00119 0.00566 -0.00809 -0.00240 1.93432 D10 1.92675 -0.00110 0.00559 -0.00823 -0.00261 1.92414 D11 0.00884 -0.00029 -0.00086 -0.00228 -0.00314 0.00570 D12 -1.93671 0.00119 -0.00566 0.00809 0.00240 -1.93432 Item Value Threshold Converged? Maximum Force 0.005278 0.000015 NO RMS Force 0.002150 0.000010 NO Maximum Displacement 0.072416 0.000060 NO RMS Displacement 0.025335 0.000040 NO Predicted change in Energy=-9.534658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.772453 0.000000 0.004325 2 13 0 -1.772453 0.000000 0.004325 3 17 0 -2.805458 0.000000 -1.917947 4 17 0 2.805458 0.000000 -1.917947 5 17 0 0.000000 1.646604 -0.002552 6 17 0 0.000000 -1.646604 -0.002552 7 35 0 -2.918666 0.000000 2.038660 8 35 0 2.918666 0.000000 2.038660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.544906 0.000000 3 Cl 4.965119 2.182254 0.000000 4 Cl 2.182254 4.965119 5.610917 0.000000 5 Cl 2.419285 2.419285 3.775002 3.775002 0.000000 6 Cl 2.419285 2.419285 3.775002 3.775002 3.293208 7 Br 5.113229 2.335020 3.958226 6.958472 3.923832 8 Br 2.335020 5.113229 6.958472 3.958226 3.923832 6 7 8 6 Cl 0.000000 7 Br 3.923832 0.000000 8 Br 3.923832 5.837332 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.772453 0.468368 2 13 0 0.000000 -1.772453 0.468368 3 17 0 0.000000 -2.805458 2.390640 4 17 0 0.000000 2.805458 2.390640 5 17 0 1.646604 0.000000 0.475245 6 17 0 -1.646604 0.000000 0.475245 7 35 0 0.000000 -2.918666 -1.565966 8 35 0 0.000000 2.918666 -1.565966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5040146 0.2241991 0.1756243 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6425218113 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.16D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4727504709 A.U. after 11 cycles NFock= 11 Conv=0.54D-09 -V/T= 3.7539 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.001906709 0.000000000 -0.000843874 2 13 -0.001906709 0.000000000 -0.000843874 3 17 0.000866910 0.000000000 0.000159349 4 17 -0.000866910 0.000000000 0.000159349 5 17 0.000000000 -0.000478721 0.000194584 6 17 0.000000000 0.000478721 0.000194584 7 35 0.000479320 0.000000000 0.000489941 8 35 -0.000479320 0.000000000 0.000489941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906709 RMS 0.000698893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371418 RMS 0.000571322 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -9.51D-04 DEPred=-9.53D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.4000D+00 4.7720D-01 Trust test= 9.97D-01 RLast= 1.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06654 0.08882 0.09271 0.10144 0.11845 Eigenvalues --- 0.16630 0.17088 0.17276 0.17471 0.17471 Eigenvalues --- 0.17531 0.17531 0.20538 0.20662 0.23751 Eigenvalues --- 2.58304 2.59837 2.84171 RFO step: Lambda=-1.00777869D-04 EMin= 6.65397694D-02 Quartic linear search produced a step of 0.01349. Iteration 1 RMS(Cart)= 0.00678784 RMS(Int)= 0.00003261 Iteration 2 RMS(Cart)= 0.00003093 RMS(Int)= 0.00001429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001429 ClnCor: largest displacement from symmetrization is 1.34D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12386 -0.00055 0.00004 -0.00340 -0.00336 4.12050 R2 4.57179 0.00004 -0.00105 0.00344 0.00239 4.57417 R3 4.57179 0.00004 -0.00105 0.00344 0.00239 4.57417 R4 4.41255 0.00019 -0.00019 0.00439 0.00420 4.41675 R5 4.12386 -0.00055 0.00004 -0.00340 -0.00336 4.12050 R6 4.57179 0.00004 -0.00105 0.00344 0.00239 4.57417 R7 4.57179 0.00004 -0.00105 0.00344 0.00239 4.57417 R8 4.41255 0.00019 -0.00019 0.00439 0.00420 4.41675 A1 1.92229 -0.00028 0.00006 -0.00182 -0.00178 1.92051 A2 1.92229 -0.00028 0.00006 -0.00182 -0.00178 1.92051 A3 2.13539 0.00137 0.00002 0.01094 0.01095 2.14634 A4 1.49721 -0.00072 -0.00015 -0.00926 -0.00943 1.48778 A5 1.94133 -0.00041 -0.00001 -0.00244 -0.00247 1.93885 A6 1.94133 -0.00041 -0.00001 -0.00244 -0.00247 1.93885 A7 1.92229 -0.00028 0.00006 -0.00182 -0.00178 1.92051 A8 1.92229 -0.00028 0.00006 -0.00182 -0.00178 1.92051 A9 2.13539 0.00137 0.00002 0.01094 0.01095 2.14634 A10 1.49721 -0.00072 -0.00015 -0.00926 -0.00943 1.48778 A11 1.94133 -0.00041 -0.00001 -0.00244 -0.00247 1.93885 A12 1.94133 -0.00041 -0.00001 -0.00244 -0.00247 1.93885 A13 1.64437 0.00072 0.00015 0.00927 0.00943 1.65380 A14 1.64437 0.00072 0.00015 0.00927 0.00943 1.65380 D1 1.92414 -0.00070 -0.00004 -0.00642 -0.00644 1.91770 D2 0.00570 -0.00012 -0.00004 -0.00102 -0.00106 0.00464 D3 -1.93432 0.00062 0.00003 0.00537 0.00538 -1.92894 D4 -1.92414 0.00070 0.00004 0.00642 0.00644 -1.91770 D5 -0.00570 0.00012 0.00004 0.00102 0.00106 -0.00464 D6 1.93432 -0.00062 -0.00003 -0.00537 -0.00538 1.92894 D7 -1.92414 0.00070 0.00004 0.00642 0.00644 -1.91770 D8 -0.00570 0.00012 0.00004 0.00102 0.00106 -0.00464 D9 1.93432 -0.00062 -0.00003 -0.00537 -0.00538 1.92894 D10 1.92414 -0.00070 -0.00004 -0.00642 -0.00644 1.91770 D11 0.00570 -0.00012 -0.00004 -0.00102 -0.00106 0.00464 D12 -1.93432 0.00062 0.00003 0.00537 0.00538 -1.92894 Item Value Threshold Converged? Maximum Force 0.001371 0.000015 NO RMS Force 0.000571 0.000010 NO Maximum Displacement 0.016397 0.000060 NO RMS Displacement 0.006785 0.000040 NO Predicted change in Energy=-5.052469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.781130 0.000000 0.003050 2 13 0 -1.781130 0.000000 0.003050 3 17 0 -2.802479 0.000000 -1.923428 4 17 0 2.802479 0.000000 -1.923428 5 17 0 0.000000 1.639086 -0.002543 6 17 0 0.000000 -1.639086 -0.002543 7 35 0 -2.917563 0.000000 2.045408 8 35 0 2.917563 0.000000 2.045408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562260 0.000000 3 Cl 4.972001 2.180475 0.000000 4 Cl 2.180475 4.972001 5.604959 0.000000 5 Cl 2.420549 2.420549 3.772306 3.772306 0.000000 6 Cl 2.420549 2.420549 3.772306 3.772306 3.278172 7 Br 5.123372 2.337244 3.970505 6.962079 3.923376 8 Br 2.337244 5.123372 6.962079 3.970505 3.923376 6 7 8 6 Cl 0.000000 7 Br 3.923376 0.000000 8 Br 3.923376 5.835126 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.781130 0.471187 2 13 0 0.000000 -1.781130 0.471187 3 17 0 0.000000 -2.802479 2.397665 4 17 0 0.000000 2.802479 2.397665 5 17 0 1.639086 0.000000 0.476780 6 17 0 -1.639086 0.000000 0.476780 7 35 0 0.000000 -2.917563 -1.571172 8 35 0 0.000000 2.917563 -1.571172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5022920 0.2244229 0.1753412 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6318739482 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728117704 A.U. after 9 cycles NFock= 9 Conv=0.59D-09 -V/T= 3.7539 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000743872 0.000000000 -0.000013410 2 13 -0.000743872 0.000000000 -0.000013410 3 17 0.000434116 0.000000000 -0.000042067 4 17 -0.000434116 0.000000000 -0.000042067 5 17 0.000000000 0.000261783 0.000199307 6 17 0.000000000 -0.000261783 0.000199307 7 35 0.000537407 0.000000000 -0.000143830 8 35 -0.000537407 0.000000000 -0.000143830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743872 RMS 0.000311113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832315 RMS 0.000338787 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.13D-05 DEPred=-5.05D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 2.4000D+00 9.4865D-02 Trust test= 1.21D+00 RLast= 3.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06234 0.07699 0.08882 0.10358 0.11608 Eigenvalues --- 0.16727 0.17040 0.17088 0.17386 0.17386 Eigenvalues --- 0.17442 0.17442 0.20674 0.20716 0.24874 Eigenvalues --- 2.57885 2.60359 2.84171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.01947729D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26807 -0.26807 Iteration 1 RMS(Cart)= 0.00506431 RMS(Int)= 0.00001283 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 ClnCor: largest displacement from symmetrization is 8.58D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12050 -0.00017 -0.00090 -0.00092 -0.00183 4.11868 R2 4.57417 0.00000 0.00064 0.00023 0.00087 4.57504 R3 4.57417 0.00000 0.00064 0.00023 0.00087 4.57504 R4 4.41675 -0.00039 0.00113 -0.00443 -0.00331 4.41344 R5 4.12050 -0.00017 -0.00090 -0.00092 -0.00183 4.11868 R6 4.57417 0.00000 0.00064 0.00023 0.00087 4.57504 R7 4.57417 0.00000 0.00064 0.00023 0.00087 4.57504 R8 4.41675 -0.00039 0.00113 -0.00443 -0.00331 4.41344 A1 1.92051 -0.00027 -0.00048 -0.00143 -0.00192 1.91860 A2 1.92051 -0.00027 -0.00048 -0.00143 -0.00192 1.91860 A3 2.14634 0.00083 0.00294 0.00482 0.00776 2.15410 A4 1.48778 0.00037 -0.00253 0.00137 -0.00117 1.48661 A5 1.93885 -0.00043 -0.00066 -0.00237 -0.00304 1.93581 A6 1.93885 -0.00043 -0.00066 -0.00237 -0.00304 1.93581 A7 1.92051 -0.00027 -0.00048 -0.00143 -0.00192 1.91860 A8 1.92051 -0.00027 -0.00048 -0.00143 -0.00192 1.91860 A9 2.14634 0.00083 0.00294 0.00482 0.00776 2.15410 A10 1.48778 0.00037 -0.00253 0.00137 -0.00117 1.48661 A11 1.93885 -0.00043 -0.00066 -0.00237 -0.00304 1.93581 A12 1.93885 -0.00043 -0.00066 -0.00237 -0.00304 1.93581 A13 1.65380 -0.00037 0.00253 -0.00136 0.00117 1.65498 A14 1.65380 -0.00037 0.00253 -0.00136 0.00117 1.65498 D1 1.91770 -0.00029 -0.00173 -0.00222 -0.00394 1.91375 D2 0.00464 -0.00012 -0.00028 -0.00113 -0.00141 0.00323 D3 -1.92894 0.00022 0.00144 0.00103 0.00246 -1.92647 D4 -1.91770 0.00029 0.00173 0.00222 0.00394 -1.91375 D5 -0.00464 0.00012 0.00028 0.00113 0.00141 -0.00323 D6 1.92894 -0.00022 -0.00144 -0.00103 -0.00246 1.92647 D7 -1.91770 0.00029 0.00173 0.00222 0.00394 -1.91375 D8 -0.00464 0.00012 0.00028 0.00113 0.00141 -0.00323 D9 1.92894 -0.00022 -0.00144 -0.00103 -0.00246 1.92647 D10 1.91770 -0.00029 -0.00173 -0.00222 -0.00394 1.91375 D11 0.00464 -0.00012 -0.00028 -0.00113 -0.00141 0.00323 D12 -1.92894 0.00022 0.00144 0.00103 0.00246 -1.92647 Item Value Threshold Converged? Maximum Force 0.000832 0.000015 NO RMS Force 0.000339 0.000010 NO Maximum Displacement 0.013676 0.000060 NO RMS Displacement 0.005062 0.000040 NO Predicted change in Energy=-1.458291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.782429 0.000000 0.002746 2 13 0 -1.782429 0.000000 0.002746 3 17 0 -2.795616 0.000000 -1.926946 4 17 0 2.795616 0.000000 -1.926946 5 17 0 0.000000 1.638356 -0.001146 6 17 0 0.000000 -1.638356 -0.001146 7 35 0 -2.910326 0.000000 2.047832 8 35 0 2.910326 0.000000 2.047832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.564858 0.000000 3 Cl 4.968119 2.179509 0.000000 4 Cl 2.179509 4.968119 5.591233 0.000000 5 Cl 2.421007 2.421007 3.769401 3.769401 0.000000 6 Cl 2.421007 2.421007 3.769401 3.769401 3.276711 7 Br 5.119016 2.335493 3.976433 6.953894 3.918229 8 Br 2.335493 5.119016 6.953894 3.976433 3.918229 6 7 8 6 Cl 0.000000 7 Br 3.918229 0.000000 8 Br 3.918229 5.820652 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.782429 0.472038 2 13 0 0.000000 -1.782429 0.472038 3 17 0 0.000000 -2.795616 2.401730 4 17 0 0.000000 2.795616 2.401730 5 17 0 1.638356 0.000000 0.475930 6 17 0 -1.638356 0.000000 0.475930 7 35 0 0.000000 -2.910326 -1.573049 8 35 0 0.000000 2.910326 -1.573049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5012399 0.2253497 0.1757567 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.7173968959 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728327483 A.U. after 9 cycles NFock= 9 Conv=0.22D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000049756 0.000000000 -0.000093204 2 13 -0.000049756 0.000000000 -0.000093204 3 17 0.000180936 0.000000000 -0.000151977 4 17 -0.000180936 0.000000000 -0.000151977 5 17 0.000000000 0.000364316 0.000151291 6 17 0.000000000 -0.000364316 0.000151291 7 35 0.000185294 0.000000000 0.000093890 8 35 -0.000185294 0.000000000 0.000093890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364316 RMS 0.000148818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498988 RMS 0.000244012 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.10D-05 DEPred=-1.46D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 2.4000D+00 5.2277D-02 Trust test= 1.44D+00 RLast= 1.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04687 0.06821 0.08882 0.10730 0.11894 Eigenvalues --- 0.16726 0.16759 0.17088 0.17370 0.17370 Eigenvalues --- 0.17422 0.17422 0.20657 0.20735 0.23641 Eigenvalues --- 2.57838 2.60482 2.84171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.82899256D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95578 -1.09224 0.13646 Iteration 1 RMS(Cart)= 0.00692387 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 2.85D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11868 0.00005 -0.00129 0.00047 -0.00082 4.11785 R2 4.57504 0.00001 0.00050 0.00029 0.00079 4.57583 R3 4.57504 0.00001 0.00050 0.00029 0.00079 4.57583 R4 4.41344 -0.00001 -0.00374 0.00313 -0.00060 4.41284 R5 4.11868 0.00005 -0.00129 0.00047 -0.00082 4.11785 R6 4.57504 0.00001 0.00050 0.00029 0.00079 4.57583 R7 4.57504 0.00001 0.00050 0.00029 0.00079 4.57583 R8 4.41344 -0.00001 -0.00374 0.00313 -0.00060 4.41284 A1 1.91860 -0.00020 -0.00159 -0.00094 -0.00252 1.91607 A2 1.91860 -0.00020 -0.00159 -0.00094 -0.00252 1.91607 A3 2.15410 0.00046 0.00592 0.00230 0.00822 2.16232 A4 1.48661 0.00050 0.00017 0.00175 0.00192 1.48853 A5 1.93581 -0.00028 -0.00257 -0.00125 -0.00381 1.93200 A6 1.93581 -0.00028 -0.00257 -0.00125 -0.00381 1.93200 A7 1.91860 -0.00020 -0.00159 -0.00094 -0.00252 1.91607 A8 1.91860 -0.00020 -0.00159 -0.00094 -0.00252 1.91607 A9 2.15410 0.00046 0.00592 0.00230 0.00822 2.16232 A10 1.48661 0.00050 0.00017 0.00175 0.00192 1.48853 A11 1.93581 -0.00028 -0.00257 -0.00125 -0.00381 1.93200 A12 1.93581 -0.00028 -0.00257 -0.00125 -0.00381 1.93200 A13 1.65498 -0.00050 -0.00017 -0.00174 -0.00191 1.65306 A14 1.65498 -0.00050 -0.00017 -0.00174 -0.00191 1.65306 D1 1.91375 -0.00014 -0.00289 -0.00131 -0.00420 1.90955 D2 0.00323 -0.00009 -0.00120 -0.00089 -0.00210 0.00113 D3 -1.92647 0.00004 0.00162 -0.00015 0.00147 -1.92500 D4 -1.91375 0.00014 0.00289 0.00131 0.00420 -1.90955 D5 -0.00323 0.00009 0.00120 0.00089 0.00210 -0.00113 D6 1.92647 -0.00004 -0.00162 0.00015 -0.00147 1.92500 D7 -1.91375 0.00014 0.00289 0.00131 0.00420 -1.90955 D8 -0.00323 0.00009 0.00120 0.00089 0.00210 -0.00113 D9 1.92647 -0.00004 -0.00162 0.00015 -0.00147 1.92500 D10 1.91375 -0.00014 -0.00289 -0.00131 -0.00420 1.90955 D11 0.00323 -0.00009 -0.00120 -0.00089 -0.00210 0.00113 D12 -1.92647 0.00004 0.00162 -0.00015 0.00147 -1.92500 Item Value Threshold Converged? Maximum Force 0.000499 0.000015 NO RMS Force 0.000244 0.000010 NO Maximum Displacement 0.019539 0.000060 NO RMS Displacement 0.006926 0.000040 NO Predicted change in Energy=-9.626369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.781169 0.000000 0.002228 2 13 0 -1.781169 0.000000 0.002228 3 17 0 -2.785277 0.000000 -1.931715 4 17 0 2.785277 0.000000 -1.931715 5 17 0 0.000000 1.640348 0.000863 6 17 0 0.000000 -1.640348 0.000863 7 35 0 -2.901489 0.000000 2.051111 8 35 0 2.901489 0.000000 2.051111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562339 0.000000 3 Cl 4.959089 2.179075 0.000000 4 Cl 2.179075 4.959089 5.570553 0.000000 5 Cl 2.421427 2.421427 3.766081 3.766081 0.000000 6 Cl 2.421427 2.421427 3.766081 3.766081 3.280695 7 Br 5.111282 2.335174 3.984521 6.942781 3.913169 8 Br 2.335174 5.111282 6.942781 3.984521 3.913169 6 7 8 6 Cl 0.000000 7 Br 3.913169 0.000000 8 Br 3.913169 5.802977 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.781169 0.473301 2 13 0 0.000000 -1.781169 0.473301 3 17 0 0.000000 -2.785277 2.407244 4 17 0 0.000000 2.785277 2.407244 5 17 0 1.640348 0.000000 0.474666 6 17 0 -1.640348 0.000000 0.474666 7 35 0 0.000000 -2.901489 -1.575582 8 35 0 0.000000 2.901489 -1.575582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4994828 0.2265547 0.1763267 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.7983335603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728457047 A.U. after 9 cycles NFock= 9 Conv=0.46D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000233944 0.000000000 -0.000008332 2 13 0.000233944 0.000000000 -0.000008332 3 17 -0.000015716 0.000000000 -0.000134242 4 17 0.000015716 0.000000000 -0.000134242 5 17 0.000000000 0.000186166 0.000094948 6 17 0.000000000 -0.000186166 0.000094948 7 35 -0.000021373 0.000000000 0.000047626 8 35 0.000021373 0.000000000 0.000047626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233944 RMS 0.000099777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277040 RMS 0.000112476 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.30D-05 DEPred=-9.63D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 2.4000D+00 5.4910D-02 Trust test= 1.35D+00 RLast= 1.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04311 0.06887 0.08882 0.11277 0.12272 Eigenvalues --- 0.15290 0.16770 0.17088 0.17379 0.17379 Eigenvalues --- 0.17427 0.17427 0.18509 0.20743 0.20814 Eigenvalues --- 2.57937 2.60476 2.84172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.17744248D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64642 -1.01178 0.28040 0.08497 Iteration 1 RMS(Cart)= 0.00299270 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 ClnCor: largest displacement from symmetrization is 3.08D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11785 0.00013 0.00042 0.00033 0.00075 4.11861 R2 4.57583 -0.00001 -0.00001 -0.00027 -0.00028 4.57555 R3 4.57583 -0.00001 -0.00001 -0.00027 -0.00028 4.57555 R4 4.41284 0.00005 0.00046 -0.00005 0.00042 4.41326 R5 4.11785 0.00013 0.00042 0.00033 0.00075 4.11861 R6 4.57583 -0.00001 -0.00001 -0.00027 -0.00028 4.57555 R7 4.57583 -0.00001 -0.00001 -0.00027 -0.00028 4.57555 R8 4.41284 0.00005 0.00046 -0.00005 0.00042 4.41326 A1 1.91607 -0.00007 -0.00078 -0.00007 -0.00084 1.91523 A2 1.91607 -0.00007 -0.00078 -0.00007 -0.00084 1.91523 A3 2.16232 0.00006 0.00155 0.00006 0.00160 2.16393 A4 1.48853 0.00028 0.00247 -0.00004 0.00243 1.49096 A5 1.93200 -0.00007 -0.00114 0.00004 -0.00109 1.93091 A6 1.93200 -0.00007 -0.00114 0.00004 -0.00109 1.93091 A7 1.91607 -0.00007 -0.00078 -0.00007 -0.00084 1.91523 A8 1.91607 -0.00007 -0.00078 -0.00007 -0.00084 1.91523 A9 2.16232 0.00006 0.00155 0.00006 0.00160 2.16393 A10 1.48853 0.00028 0.00247 -0.00004 0.00243 1.49096 A11 1.93200 -0.00007 -0.00114 0.00004 -0.00109 1.93091 A12 1.93200 -0.00007 -0.00114 0.00004 -0.00109 1.93091 A13 1.65306 -0.00028 -0.00247 0.00004 -0.00243 1.65063 A14 1.65306 -0.00028 -0.00247 0.00004 -0.00243 1.65063 D1 1.90955 -0.00003 -0.00073 -0.00061 -0.00134 1.90821 D2 0.00113 -0.00005 -0.00075 -0.00052 -0.00127 -0.00014 D3 -1.92500 -0.00008 -0.00041 -0.00055 -0.00095 -1.92595 D4 -1.90955 0.00003 0.00073 0.00061 0.00134 -1.90821 D5 -0.00113 0.00005 0.00075 0.00052 0.00127 0.00014 D6 1.92500 0.00008 0.00041 0.00055 0.00095 1.92595 D7 -1.90955 0.00003 0.00073 0.00061 0.00134 -1.90821 D8 -0.00113 0.00005 0.00075 0.00052 0.00127 0.00014 D9 1.92500 0.00008 0.00041 0.00055 0.00095 1.92595 D10 1.90955 -0.00003 -0.00073 -0.00061 -0.00134 1.90821 D11 0.00113 -0.00005 -0.00075 -0.00052 -0.00127 -0.00014 D12 -1.92500 -0.00008 -0.00041 -0.00055 -0.00095 -1.92595 Item Value Threshold Converged? Maximum Force 0.000277 0.000015 NO RMS Force 0.000112 0.000010 NO Maximum Displacement 0.009095 0.000060 NO RMS Displacement 0.002994 0.000040 NO Predicted change in Energy=-1.521434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779065 0.000000 0.002228 2 13 0 -1.779065 0.000000 0.002228 3 17 0 -2.780464 0.000000 -1.933567 4 17 0 2.780464 0.000000 -1.933567 5 17 0 0.000000 1.642413 0.002399 6 17 0 0.000000 -1.642413 0.002399 7 35 0 -2.899266 0.000000 2.051427 8 35 0 2.899266 0.000000 2.051427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558129 0.000000 3 Cl 4.953444 2.179473 0.000000 4 Cl 2.179473 4.953444 5.560928 0.000000 5 Cl 2.421279 2.421279 3.765165 3.765165 0.000000 6 Cl 2.421279 2.421279 3.765165 3.765165 3.284826 7 Br 5.107445 2.335394 3.986765 6.938264 3.911749 8 Br 2.335394 5.107445 6.938264 3.986765 3.911749 6 7 8 6 Cl 0.000000 7 Br 3.911749 0.000000 8 Br 3.911749 5.798532 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.779065 0.473370 2 13 0 0.000000 -1.779065 0.473370 3 17 0 0.000000 -2.780464 2.409165 4 17 0 0.000000 2.780464 2.409165 5 17 0 1.642413 0.000000 0.473199 6 17 0 -1.642413 0.000000 0.473199 7 35 0 0.000000 -2.899266 -1.575829 8 35 0 0.000000 2.899266 -1.575829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989158 0.2269452 0.1765507 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8220572210 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.16D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728481904 A.U. after 9 cycles NFock= 9 Conv=0.11D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000025468 0.000000000 -0.000038432 2 13 0.000025468 0.000000000 -0.000038432 3 17 0.000004618 0.000000000 -0.000020607 4 17 -0.000004618 0.000000000 -0.000020607 5 17 0.000000000 0.000003057 0.000073902 6 17 0.000000000 -0.000003057 0.000073902 7 35 -0.000034336 0.000000000 -0.000014863 8 35 0.000034336 0.000000000 -0.000014863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073902 RMS 0.000028051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068292 RMS 0.000034079 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.49D-06 DEPred=-1.52D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-03 DXNew= 2.4000D+00 2.2355D-02 Trust test= 1.63D+00 RLast= 7.45D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03654 0.06642 0.08744 0.08882 0.12268 Eigenvalues --- 0.16757 0.17060 0.17088 0.17397 0.17397 Eigenvalues --- 0.17428 0.17444 0.17444 0.20737 0.20772 Eigenvalues --- 2.58049 2.60383 2.84172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.31135581D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41331 -0.58409 0.26638 -0.07219 -0.02341 Iteration 1 RMS(Cart)= 0.00115543 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000144 ClnCor: largest displacement from symmetrization is 5.66D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11861 0.00002 0.00020 -0.00002 0.00017 4.11878 R2 4.57555 0.00000 -0.00011 0.00008 -0.00003 4.57552 R3 4.57555 0.00000 -0.00011 0.00008 -0.00003 4.57552 R4 4.41326 0.00000 0.00006 -0.00002 0.00003 4.41329 R5 4.11861 0.00002 0.00020 -0.00002 0.00017 4.11878 R6 4.57555 0.00000 -0.00011 0.00008 -0.00003 4.57552 R7 4.57555 0.00000 -0.00011 0.00008 -0.00003 4.57552 R8 4.41326 0.00000 0.00006 -0.00002 0.00003 4.41329 A1 1.91523 -0.00001 -0.00014 -0.00007 -0.00021 1.91502 A2 1.91523 -0.00001 -0.00014 -0.00007 -0.00021 1.91502 A3 2.16393 -0.00003 0.00026 -0.00001 0.00025 2.16417 A4 1.49096 0.00000 0.00035 0.00000 0.00035 1.49130 A5 1.93091 0.00002 -0.00015 0.00007 -0.00008 1.93083 A6 1.93091 0.00002 -0.00015 0.00007 -0.00008 1.93083 A7 1.91523 -0.00001 -0.00014 -0.00007 -0.00021 1.91502 A8 1.91523 -0.00001 -0.00014 -0.00007 -0.00021 1.91502 A9 2.16393 -0.00003 0.00026 -0.00001 0.00025 2.16417 A10 1.49096 0.00000 0.00035 0.00000 0.00035 1.49130 A11 1.93091 0.00002 -0.00015 0.00007 -0.00008 1.93083 A12 1.93091 0.00002 -0.00015 0.00007 -0.00008 1.93083 A13 1.65063 0.00000 -0.00035 0.00000 -0.00035 1.65029 A14 1.65063 0.00000 -0.00035 0.00000 -0.00035 1.65029 D1 1.90821 -0.00005 -0.00037 -0.00061 -0.00097 1.90724 D2 -0.00014 -0.00004 -0.00033 -0.00054 -0.00086 -0.00100 D3 -1.92595 -0.00007 -0.00028 -0.00062 -0.00090 -1.92686 D4 -1.90821 0.00005 0.00037 0.00061 0.00097 -1.90724 D5 0.00014 0.00004 0.00033 0.00054 0.00086 0.00100 D6 1.92595 0.00007 0.00028 0.00062 0.00090 1.92686 D7 -1.90821 0.00005 0.00037 0.00061 0.00097 -1.90724 D8 0.00014 0.00004 0.00033 0.00054 0.00086 0.00100 D9 1.92595 0.00007 0.00028 0.00062 0.00090 1.92686 D10 1.90821 -0.00005 -0.00037 -0.00061 -0.00097 1.90724 D11 -0.00014 -0.00004 -0.00033 -0.00054 -0.00086 -0.00100 D12 -1.92595 -0.00007 -0.00028 -0.00062 -0.00090 -1.92686 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.003417 0.000060 NO RMS Displacement 0.001156 0.000040 NO Predicted change in Energy=-2.272474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778769 0.000000 0.002341 2 13 0 -1.778769 0.000000 0.002341 3 17 0 -2.778656 0.000000 -1.934340 4 17 0 2.778656 0.000000 -1.934340 5 17 0 0.000000 1.642709 0.003553 6 17 0 0.000000 -1.642709 0.003553 7 35 0 -2.900119 0.000000 2.050933 8 35 0 2.900119 0.000000 2.050933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557539 0.000000 3 Cl 4.951854 2.179565 0.000000 4 Cl 2.179565 4.951854 5.557311 0.000000 5 Cl 2.421263 2.421263 3.764950 3.764950 0.000000 6 Cl 2.421263 2.421263 3.764950 3.764950 3.285418 7 Br 5.107712 2.335413 3.987123 6.937642 3.911643 8 Br 2.335413 5.107712 6.937642 3.987123 3.911643 6 7 8 6 Cl 0.000000 7 Br 3.911643 0.000000 8 Br 3.911643 5.800238 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778769 0.473143 2 13 0 0.000000 -1.778769 0.473143 3 17 0 0.000000 -2.778656 2.409824 4 17 0 0.000000 2.778656 2.409824 5 17 0 1.642709 0.000000 0.471931 6 17 0 -1.642709 0.000000 0.471931 7 35 0 0.000000 -2.900119 -1.575449 8 35 0 0.000000 2.900119 -1.575449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989128 0.2269361 0.1765532 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8251921000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.16D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728487056 A.U. after 7 cycles NFock= 7 Conv=0.62D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005532 0.000000000 -0.000050982 2 13 -0.000005532 0.000000000 -0.000050982 3 17 0.000009239 0.000000000 0.000003339 4 17 -0.000009239 0.000000000 0.000003339 5 17 0.000000000 -0.000023762 0.000070476 6 17 0.000000000 0.000023762 0.000070476 7 35 -0.000035262 0.000000000 -0.000022832 8 35 0.000035262 0.000000000 -0.000022832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070476 RMS 0.000028900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063922 RMS 0.000037071 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -5.15D-07 DEPred=-2.27D-07 R= 2.27D+00 Trust test= 2.27D+00 RLast= 3.30D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00691 0.05183 0.07095 0.08882 0.12310 Eigenvalues --- 0.16624 0.16756 0.17088 0.17399 0.17399 Eigenvalues --- 0.17447 0.17447 0.20511 0.20736 0.26407 Eigenvalues --- 2.58065 2.60369 2.84172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.44274447D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86438 0.00000 -1.15056 0.48578 -0.19961 Iteration 1 RMS(Cart)= 0.00598942 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 ClnCor: largest displacement from symmetrization is 1.54D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11878 -0.00001 0.00067 0.00008 0.00076 4.11954 R2 4.57552 0.00000 -0.00032 0.00016 -0.00016 4.57536 R3 4.57552 0.00000 -0.00032 0.00016 -0.00016 4.57536 R4 4.41329 0.00000 -0.00010 0.00023 0.00013 4.41342 R5 4.11878 -0.00001 0.00067 0.00008 0.00076 4.11954 R6 4.57552 0.00000 -0.00032 0.00016 -0.00016 4.57536 R7 4.57552 0.00000 -0.00032 0.00016 -0.00016 4.57536 R8 4.41329 0.00000 -0.00010 0.00023 0.00013 4.41342 A1 1.91502 0.00001 -0.00057 -0.00036 -0.00093 1.91409 A2 1.91502 0.00001 -0.00057 -0.00036 -0.00093 1.91409 A3 2.16417 -0.00004 0.00080 0.00010 0.00089 2.16507 A4 1.49130 -0.00004 0.00162 -0.00017 0.00144 1.49275 A5 1.93083 0.00003 -0.00053 0.00035 -0.00018 1.93065 A6 1.93083 0.00003 -0.00053 0.00035 -0.00018 1.93065 A7 1.91502 0.00001 -0.00057 -0.00036 -0.00093 1.91409 A8 1.91502 0.00001 -0.00057 -0.00036 -0.00093 1.91409 A9 2.16417 -0.00004 0.00080 0.00010 0.00089 2.16507 A10 1.49130 -0.00004 0.00162 -0.00017 0.00144 1.49275 A11 1.93083 0.00003 -0.00053 0.00035 -0.00018 1.93065 A12 1.93083 0.00003 -0.00053 0.00035 -0.00018 1.93065 A13 1.65029 0.00004 -0.00162 0.00017 -0.00146 1.64883 A14 1.65029 0.00004 -0.00162 0.00017 -0.00146 1.64883 D1 1.90724 -0.00005 -0.00159 -0.00345 -0.00504 1.90220 D2 -0.00100 -0.00004 -0.00153 -0.00299 -0.00452 -0.00552 D3 -1.92686 -0.00006 -0.00153 -0.00332 -0.00485 -1.93171 D4 -1.90724 0.00005 0.00159 0.00345 0.00504 -1.90220 D5 0.00100 0.00004 0.00153 0.00299 0.00452 0.00552 D6 1.92686 0.00006 0.00153 0.00332 0.00485 1.93171 D7 -1.90724 0.00005 0.00159 0.00345 0.00504 -1.90220 D8 0.00100 0.00004 0.00153 0.00299 0.00452 0.00552 D9 1.92686 0.00006 0.00153 0.00332 0.00485 1.93171 D10 1.90724 -0.00005 -0.00159 -0.00345 -0.00504 1.90220 D11 -0.00100 -0.00004 -0.00153 -0.00299 -0.00452 -0.00552 D12 -1.92686 -0.00006 -0.00153 -0.00332 -0.00485 -1.93171 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.016931 0.000060 NO RMS Displacement 0.005994 0.000040 NO Predicted change in Energy=-1.467309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.777508 0.000000 0.002955 2 13 0 -1.777508 0.000000 0.002955 3 17 0 -2.769696 0.000000 -1.938130 4 17 0 2.769696 0.000000 -1.938130 5 17 0 0.000000 1.643933 0.009623 6 17 0 0.000000 -1.643933 0.009623 7 35 0 -2.905384 0.000000 2.048038 8 35 0 2.905384 0.000000 2.048038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555017 0.000000 3 Cl 4.944177 2.179965 0.000000 4 Cl 2.179965 4.944177 5.539392 0.000000 5 Cl 2.421177 2.421177 3.763970 3.763970 0.000000 6 Cl 2.421177 2.421177 3.763970 3.763970 3.287867 7 Br 5.109975 2.335480 3.988477 6.935133 3.911383 8 Br 2.335480 5.109975 6.935133 3.988477 3.911383 6 7 8 6 Cl 0.000000 7 Br 3.911383 0.000000 8 Br 3.911383 5.810768 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.777508 0.471863 2 13 0 0.000000 -1.777508 0.471863 3 17 0 0.000000 -2.769696 2.412949 4 17 0 0.000000 2.769696 2.412949 5 17 0 1.643933 0.000000 0.465196 6 17 0 -1.643933 0.000000 0.465196 7 35 0 0.000000 -2.905384 -1.573220 8 35 0 0.000000 2.905384 -1.573220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990485 0.2267948 0.1765194 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8380274923 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728502551 A.U. after 9 cycles NFock= 9 Conv=0.12D-09 -V/T= 3.7538 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000143908 0.000000000 -0.000104515 2 13 -0.000143908 0.000000000 -0.000104515 3 17 0.000029348 0.000000000 0.000102968 4 17 -0.000029348 0.000000000 0.000102968 5 17 0.000000000 -0.000133309 0.000055583 6 17 0.000000000 0.000133309 0.000055583 7 35 -0.000033927 0.000000000 -0.000054035 8 35 0.000033927 0.000000000 -0.000054035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143908 RMS 0.000075293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204773 RMS 0.000087054 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.55D-06 DEPred=-1.47D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 2.4000D+00 5.1299D-02 Trust test= 1.06D+00 RLast= 1.71D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00491 0.04809 0.06983 0.08882 0.12360 Eigenvalues --- 0.16107 0.16748 0.17088 0.17409 0.17409 Eigenvalues --- 0.17458 0.17458 0.20402 0.20733 0.24897 Eigenvalues --- 2.58131 2.60312 2.84171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.52651406D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.89017 -6.53287 0.00000 2.68370 -0.04100 Iteration 1 RMS(Cart)= 0.01718767 RMS(Int)= 0.00009180 Iteration 2 RMS(Cart)= 0.00010067 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001538 ClnCor: largest displacement from symmetrization is 8.57D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11954 -0.00011 0.00045 -0.00064 -0.00019 4.11935 R2 4.57536 0.00001 0.00022 -0.00014 0.00008 4.57544 R3 4.57536 0.00001 0.00022 -0.00014 0.00008 4.57544 R4 4.41342 -0.00003 -0.00072 0.00014 -0.00059 4.41283 R5 4.11954 -0.00011 0.00045 -0.00064 -0.00019 4.11935 R6 4.57536 0.00001 0.00022 -0.00014 0.00008 4.57544 R7 4.57536 0.00001 0.00022 -0.00014 0.00008 4.57544 R8 4.41342 -0.00003 -0.00072 0.00014 -0.00059 4.41283 A1 1.91409 0.00005 -0.00094 0.00018 -0.00076 1.91334 A2 1.91409 0.00005 -0.00094 0.00018 -0.00076 1.91334 A3 2.16507 -0.00008 -0.00108 -0.00017 -0.00125 2.16382 A4 1.49275 -0.00020 -0.00165 0.00011 -0.00158 1.49117 A5 1.93065 0.00007 0.00224 -0.00010 0.00214 1.93279 A6 1.93065 0.00007 0.00224 -0.00010 0.00214 1.93279 A7 1.91409 0.00005 -0.00094 0.00018 -0.00076 1.91334 A8 1.91409 0.00005 -0.00094 0.00018 -0.00076 1.91334 A9 2.16507 -0.00008 -0.00108 -0.00017 -0.00125 2.16382 A10 1.49275 -0.00020 -0.00165 0.00011 -0.00158 1.49117 A11 1.93065 0.00007 0.00224 -0.00010 0.00214 1.93279 A12 1.93065 0.00007 0.00224 -0.00010 0.00214 1.93279 A13 1.64883 0.00020 0.00159 -0.00011 0.00143 1.65026 A14 1.64883 0.00020 0.00159 -0.00011 0.00143 1.65026 D1 1.90220 -0.00005 -0.01365 -0.00036 -0.01402 1.88818 D2 -0.00552 -0.00003 -0.01203 -0.00060 -0.01263 -0.01816 D3 -1.93171 -0.00004 -0.01393 -0.00053 -0.01446 -1.94617 D4 -1.90220 0.00005 0.01365 0.00036 0.01402 -1.88818 D5 0.00552 0.00003 0.01203 0.00060 0.01263 0.01816 D6 1.93171 0.00004 0.01393 0.00053 0.01446 1.94617 D7 -1.90220 0.00005 0.01365 0.00036 0.01402 -1.88818 D8 0.00552 0.00003 0.01203 0.00060 0.01263 0.01816 D9 1.93171 0.00004 0.01393 0.00053 0.01446 1.94617 D10 1.90220 -0.00005 -0.01365 -0.00036 -0.01402 1.88818 D11 -0.00552 -0.00003 -0.01203 -0.00060 -0.01263 -0.01816 D12 -1.93171 -0.00004 -0.01393 -0.00053 -0.01446 -1.94617 Item Value Threshold Converged? Maximum Force 0.000205 0.000015 NO RMS Force 0.000087 0.000010 NO Maximum Displacement 0.045457 0.000060 NO RMS Displacement 0.017177 0.000040 NO Predicted change in Energy=-6.011386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778716 0.000000 0.004868 2 13 0 -1.778716 0.000000 0.004868 3 17 0 -2.751333 0.000000 -1.945987 4 17 0 2.751333 0.000000 -1.945987 5 17 0 0.000000 1.642557 0.026779 6 17 0 0.000000 -1.642557 0.026779 7 35 0 -2.929439 0.000000 2.036826 8 35 0 2.929439 0.000000 2.036826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557431 0.000000 3 Cl 4.932259 2.179867 0.000000 4 Cl 2.179867 4.932259 5.502666 0.000000 5 Cl 2.421219 2.421219 3.762929 3.762929 0.000000 6 Cl 2.421219 2.421219 3.762929 3.762929 3.285114 7 Br 5.127921 2.335170 3.986794 6.937865 3.914064 8 Br 2.335170 5.127921 6.937865 3.986794 3.914064 6 7 8 6 Cl 0.000000 7 Br 3.914064 0.000000 8 Br 3.914064 5.858878 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778716 0.467397 2 13 0 0.000000 -1.778716 0.467397 3 17 0 0.000000 -2.751333 2.418251 4 17 0 0.000000 2.751333 2.418251 5 17 0 1.642557 0.000000 0.445485 6 17 0 -1.642557 0.000000 0.445485 7 35 0 0.000000 -2.929439 -1.564562 8 35 0 0.000000 2.929439 -1.564562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011665 0.2252806 0.1758235 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8273810447 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4728549509 A.U. after 10 cycles NFock= 10 Conv=0.85D-09 -V/T= 3.7538 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000031097 0.000000000 -0.000087294 2 13 -0.000031097 0.000000000 -0.000087294 3 17 0.000000154 0.000000000 0.000042571 4 17 -0.000000154 0.000000000 0.000042571 5 17 0.000000000 -0.000012854 0.000046439 6 17 0.000000000 0.000012854 0.000046439 7 35 0.000006010 0.000000000 -0.000001715 8 35 -0.000006010 0.000000000 -0.000001715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087294 RMS 0.000032609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039840 RMS 0.000023023 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -4.70D-06 DEPred=-6.01D-06 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 2.4000D+00 1.4370D-01 Trust test= 7.81D-01 RLast= 4.79D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00274 0.04929 0.07261 0.08882 0.12397 Eigenvalues --- 0.13942 0.16755 0.17088 0.17393 0.17393 Eigenvalues --- 0.17452 0.17452 0.17900 0.20736 0.21405 Eigenvalues --- 2.58056 2.60362 2.84163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.40153931D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52400 -2.60484 5.56233 -2.49472 -0.98678 Iteration 1 RMS(Cart)= 0.00182890 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 ClnCor: largest displacement from symmetrization is 6.44D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11935 -0.00004 -0.00032 0.00007 -0.00025 4.11910 R2 4.57544 0.00001 0.00000 0.00004 0.00004 4.57548 R3 4.57544 0.00001 0.00000 0.00004 0.00004 4.57548 R4 4.41283 0.00000 -0.00004 -0.00002 -0.00006 4.41277 R5 4.11935 -0.00004 -0.00032 0.00007 -0.00025 4.11910 R6 4.57544 0.00001 0.00000 0.00004 0.00004 4.57548 R7 4.57544 0.00001 0.00000 0.00004 0.00004 4.57548 R8 4.41283 0.00000 -0.00004 -0.00002 -0.00006 4.41277 A1 1.91334 0.00004 -0.00002 0.00016 0.00014 1.91348 A2 1.91334 0.00004 -0.00002 0.00016 0.00014 1.91348 A3 2.16382 -0.00001 -0.00007 -0.00006 -0.00013 2.16369 A4 1.49117 -0.00003 -0.00023 -0.00002 -0.00023 1.49093 A5 1.93279 -0.00002 0.00014 -0.00011 0.00003 1.93282 A6 1.93279 -0.00002 0.00014 -0.00011 0.00003 1.93282 A7 1.91334 0.00004 -0.00002 0.00016 0.00014 1.91348 A8 1.91334 0.00004 -0.00002 0.00016 0.00014 1.91348 A9 2.16382 -0.00001 -0.00007 -0.00006 -0.00013 2.16369 A10 1.49117 -0.00003 -0.00023 -0.00002 -0.00023 1.49093 A11 1.93279 -0.00002 0.00014 -0.00011 0.00003 1.93282 A12 1.93279 -0.00002 0.00014 -0.00011 0.00003 1.93282 A13 1.65026 0.00003 0.00018 0.00001 0.00020 1.65046 A14 1.65026 0.00003 0.00018 0.00001 0.00020 1.65046 D1 1.88818 0.00001 -0.00157 -0.00004 -0.00161 1.88656 D2 -0.01816 -0.00003 -0.00147 -0.00021 -0.00168 -0.01984 D3 -1.94617 0.00000 -0.00155 -0.00008 -0.00163 -1.94779 D4 -1.88818 -0.00001 0.00157 0.00004 0.00161 -1.88656 D5 0.01816 0.00003 0.00147 0.00021 0.00168 0.01984 D6 1.94617 0.00000 0.00155 0.00008 0.00163 1.94779 D7 -1.88818 -0.00001 0.00157 0.00004 0.00161 -1.88656 D8 0.01816 0.00003 0.00147 0.00021 0.00168 0.01984 D9 1.94617 0.00000 0.00155 0.00008 0.00163 1.94779 D10 1.88818 0.00001 -0.00157 -0.00004 -0.00161 1.88656 D11 -0.01816 -0.00003 -0.00147 -0.00021 -0.00168 -0.01984 D12 -1.94617 0.00000 -0.00155 -0.00008 -0.00163 -1.94779 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.004615 0.000060 NO RMS Displacement 0.001829 0.000040 NO Predicted change in Energy=-8.546629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778898 0.000000 0.004902 2 13 0 -1.778898 0.000000 0.004902 3 17 0 -2.749516 0.000000 -1.946801 4 17 0 2.749516 0.000000 -1.946801 5 17 0 0.000000 1.642364 0.028845 6 17 0 0.000000 -1.642364 0.028845 7 35 0 -2.931881 0.000000 2.035541 8 35 0 2.931881 0.000000 2.035541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557797 0.000000 3 Cl 4.931093 2.179735 0.000000 4 Cl 2.179735 4.931093 5.499032 0.000000 5 Cl 2.421242 2.421242 3.763027 3.763027 0.000000 6 Cl 2.421242 2.421242 3.763027 3.763027 3.284728 7 Br 5.129809 2.335137 3.986515 6.938107 3.914092 8 Br 2.335137 5.129809 6.938107 3.986515 3.914092 6 7 8 6 Cl 0.000000 7 Br 3.914092 0.000000 8 Br 3.914092 5.863763 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778898 0.467079 2 13 0 0.000000 -1.778898 0.467079 3 17 0 0.000000 -2.749516 2.418781 4 17 0 0.000000 2.749516 2.418781 5 17 0 1.642364 0.000000 0.443136 6 17 0 -1.642364 0.000000 0.443136 7 35 0 0.000000 -2.931881 -1.563561 8 35 0 0.000000 2.931881 -1.563561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014250 0.2251249 0.1757550 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8273879970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728550832 A.U. after 8 cycles NFock= 8 Conv=0.48D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000966 0.000000000 -0.000040567 2 13 0.000000966 0.000000000 -0.000040567 3 17 -0.000011094 0.000000000 0.000006953 4 17 0.000011094 0.000000000 0.000006953 5 17 0.000000000 0.000002513 0.000029149 6 17 0.000000000 -0.000002513 0.000029149 7 35 0.000004419 0.000000000 0.000004465 8 35 -0.000004419 0.000000000 0.000004465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040567 RMS 0.000015037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024929 RMS 0.000013095 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.32D-07 DEPred=-8.55D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.72D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00269 0.05127 0.06864 0.08882 0.10612 Eigenvalues --- 0.12403 0.13781 0.16756 0.17088 0.17392 Eigenvalues --- 0.17392 0.17450 0.17450 0.18898 0.20737 Eigenvalues --- 2.58045 2.60370 2.84161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.70096758D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.11793 -1.27714 0.89203 -3.81062 3.07779 Iteration 1 RMS(Cart)= 0.00029565 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000195 ClnCor: largest displacement from symmetrization is 6.09D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11910 0.00000 -0.00023 0.00015 -0.00009 4.11902 R2 4.57548 0.00000 0.00001 0.00003 0.00004 4.57552 R3 4.57548 0.00000 0.00001 0.00003 0.00004 4.57552 R4 4.41277 0.00000 0.00001 0.00003 0.00004 4.41281 R5 4.11910 0.00000 -0.00023 0.00015 -0.00009 4.11902 R6 4.57548 0.00000 0.00001 0.00003 0.00004 4.57552 R7 4.57548 0.00000 0.00001 0.00003 0.00004 4.57552 R8 4.41277 0.00000 0.00001 0.00003 0.00004 4.41281 A1 1.91348 0.00002 0.00024 0.00007 0.00031 1.91379 A2 1.91348 0.00002 0.00024 0.00007 0.00031 1.91379 A3 2.16369 -0.00001 -0.00005 -0.00004 -0.00009 2.16360 A4 1.49093 0.00000 -0.00001 -0.00003 -0.00004 1.49089 A5 1.93282 -0.00002 -0.00020 -0.00003 -0.00023 1.93259 A6 1.93282 -0.00002 -0.00020 -0.00003 -0.00023 1.93259 A7 1.91348 0.00002 0.00024 0.00007 0.00031 1.91379 A8 1.91348 0.00002 0.00024 0.00007 0.00031 1.91379 A9 2.16369 -0.00001 -0.00005 -0.00004 -0.00009 2.16360 A10 1.49093 0.00000 -0.00001 -0.00003 -0.00004 1.49089 A11 1.93282 -0.00002 -0.00020 -0.00003 -0.00023 1.93259 A12 1.93282 -0.00002 -0.00020 -0.00003 -0.00023 1.93259 A13 1.65046 0.00000 -0.00001 0.00003 0.00003 1.65049 A14 1.65046 0.00000 -0.00001 0.00003 0.00003 1.65049 D1 1.88656 0.00001 -0.00027 0.00001 -0.00026 1.88630 D2 -0.01984 -0.00002 -0.00053 -0.00006 -0.00059 -0.02043 D3 -1.94779 0.00000 -0.00030 -0.00001 -0.00032 -1.94811 D4 -1.88656 -0.00001 0.00027 -0.00001 0.00026 -1.88630 D5 0.01984 0.00002 0.00053 0.00006 0.00059 0.02043 D6 1.94779 0.00000 0.00030 0.00001 0.00032 1.94811 D7 -1.88656 -0.00001 0.00027 -0.00001 0.00026 -1.88630 D8 0.01984 0.00002 0.00053 0.00006 0.00059 0.02043 D9 1.94779 0.00000 0.00030 0.00001 0.00032 1.94811 D10 1.88656 0.00001 -0.00027 0.00001 -0.00026 1.88630 D11 -0.01984 -0.00002 -0.00053 -0.00006 -0.00059 -0.02043 D12 -1.94779 0.00000 -0.00030 -0.00001 -0.00032 -1.94811 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000998 0.000060 NO RMS Displacement 0.000296 0.000040 NO Predicted change in Energy=-1.935307D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778938 0.000000 0.004716 2 13 0 -1.778938 0.000000 0.004716 3 17 0 -2.749609 0.000000 -1.946910 4 17 0 2.749609 0.000000 -1.946910 5 17 0 0.000000 1.642341 0.029373 6 17 0 0.000000 -1.642341 0.029373 7 35 0 -2.932042 0.000000 2.035308 8 35 0 2.932042 0.000000 2.035308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557876 0.000000 3 Cl 4.931184 2.179690 0.000000 4 Cl 2.179690 4.931184 5.499218 0.000000 5 Cl 2.421262 2.421262 3.763419 3.763419 0.000000 6 Cl 2.421262 2.421262 3.763419 3.763419 3.284681 7 Br 5.129974 2.335156 3.986395 6.938243 3.913813 8 Br 2.335156 5.129974 6.938243 3.986395 3.913813 6 7 8 6 Cl 0.000000 7 Br 3.913813 0.000000 8 Br 3.913813 5.864083 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778938 0.467223 2 13 0 0.000000 -1.778938 0.467223 3 17 0 0.000000 -2.749609 2.418849 4 17 0 0.000000 2.749609 2.418849 5 17 0 1.642341 0.000000 0.442566 6 17 0 -1.642341 0.000000 0.442566 7 35 0 0.000000 -2.932042 -1.563370 8 35 0 0.000000 2.932042 -1.563370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014770 0.2251062 0.1757494 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8260889976 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728551315 A.U. after 7 cycles NFock= 7 Conv=0.31D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000005575 0.000000000 -0.000003424 2 13 0.000005575 0.000000000 -0.000003424 3 17 -0.000005966 0.000000000 -0.000005113 4 17 0.000005966 0.000000000 -0.000005113 5 17 0.000000000 0.000000991 0.000006301 6 17 0.000000000 -0.000000991 0.000006301 7 35 0.000000832 0.000000000 0.000002237 8 35 -0.000000832 0.000000000 0.000002237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000003547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007235 RMS 0.000003602 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.83D-08 DEPred=-1.94D-08 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.65D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00266 0.04979 0.05848 0.07034 0.08882 Eigenvalues --- 0.12463 0.12943 0.16756 0.17088 0.17392 Eigenvalues --- 0.17392 0.17449 0.17449 0.18360 0.20737 Eigenvalues --- 2.58044 2.60371 2.84161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.51395 -0.84571 0.35294 -0.02796 0.00678 Iteration 1 RMS(Cart)= 0.00020209 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 8.95D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11902 0.00001 0.00003 0.00001 0.00004 4.11905 R2 4.57552 0.00000 0.00001 -0.00001 0.00000 4.57552 R3 4.57552 0.00000 0.00001 -0.00001 0.00000 4.57552 R4 4.41281 0.00000 0.00003 0.00000 0.00003 4.41283 R5 4.11902 0.00001 0.00003 0.00001 0.00004 4.11905 R6 4.57552 0.00000 0.00001 -0.00001 0.00000 4.57552 R7 4.57552 0.00000 0.00001 -0.00001 0.00000 4.57552 R8 4.41281 0.00000 0.00003 0.00000 0.00003 4.41283 A1 1.91379 0.00001 0.00010 0.00000 0.00010 1.91389 A2 1.91379 0.00001 0.00010 0.00000 0.00010 1.91389 A3 2.16360 0.00000 -0.00004 0.00001 -0.00002 2.16358 A4 1.49089 0.00000 0.00001 -0.00001 0.00001 1.49090 A5 1.93259 -0.00001 -0.00008 -0.00001 -0.00009 1.93250 A6 1.93259 -0.00001 -0.00008 -0.00001 -0.00009 1.93250 A7 1.91379 0.00001 0.00010 0.00000 0.00010 1.91389 A8 1.91379 0.00001 0.00010 0.00000 0.00010 1.91389 A9 2.16360 0.00000 -0.00004 0.00001 -0.00002 2.16358 A10 1.49089 0.00000 0.00001 -0.00001 0.00001 1.49090 A11 1.93259 -0.00001 -0.00008 -0.00001 -0.00009 1.93250 A12 1.93259 -0.00001 -0.00008 -0.00001 -0.00009 1.93250 A13 1.65049 0.00000 -0.00001 0.00001 -0.00001 1.65049 A14 1.65049 0.00000 -0.00001 0.00001 -0.00001 1.65049 D1 1.88630 0.00000 0.00014 -0.00001 0.00013 1.88643 D2 -0.02043 0.00000 0.00002 0.00000 0.00001 -0.02042 D3 -1.94811 0.00000 0.00010 0.00000 0.00011 -1.94800 D4 -1.88630 0.00000 -0.00014 0.00001 -0.00013 -1.88643 D5 0.02043 0.00000 -0.00002 0.00000 -0.00001 0.02042 D6 1.94811 0.00000 -0.00010 0.00000 -0.00011 1.94800 D7 -1.88630 0.00000 -0.00014 0.00001 -0.00013 -1.88643 D8 0.02043 0.00000 -0.00002 0.00000 -0.00001 0.02042 D9 1.94811 0.00000 -0.00010 0.00000 -0.00011 1.94800 D10 1.88630 0.00000 0.00014 -0.00001 0.00013 1.88643 D11 -0.02043 0.00000 0.00002 0.00000 0.00001 -0.02042 D12 -1.94811 0.00000 0.00010 0.00000 0.00011 -1.94800 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000586 0.000060 NO RMS Displacement 0.000202 0.000040 NO Predicted change in Energy=-2.817584D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778932 0.000000 0.004644 2 13 0 -1.778932 0.000000 0.004644 3 17 0 -2.749919 0.000000 -1.946847 4 17 0 2.749919 0.000000 -1.946847 5 17 0 0.000000 1.642346 0.029286 6 17 0 0.000000 -1.642346 0.029286 7 35 0 -2.931772 0.000000 2.035403 8 35 0 2.931772 0.000000 2.035403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557865 0.000000 3 Cl 4.931411 2.179709 0.000000 4 Cl 2.179709 4.931411 5.499838 0.000000 5 Cl 2.421262 2.421262 3.763569 3.763569 0.000000 6 Cl 2.421262 2.421262 3.763569 3.763569 3.284692 7 Br 5.129787 2.335170 3.986400 6.938294 3.913706 8 Br 2.335170 5.129787 6.938294 3.986400 3.913706 6 7 8 6 Cl 0.000000 7 Br 3.913706 0.000000 8 Br 3.913706 5.863544 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778932 0.467318 2 13 0 0.000000 -1.778932 0.467318 3 17 0 0.000000 -2.749919 2.418809 4 17 0 0.000000 2.749919 2.418809 5 17 0 1.642346 0.000000 0.442677 6 17 0 -1.642346 0.000000 0.442677 7 35 0 0.000000 -2.931772 -1.563440 8 35 0 0.000000 2.931772 -1.563440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014599 0.2251193 0.1757554 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8253061185 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-02 NBF= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer2_opt.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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -90.4728551347 A.U. after 7 cycles NFock= 7 Conv=0.21D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000121 0.000000000 0.000000216 2 13 0.000000121 0.000000000 0.000000216 3 17 -0.000000162 0.000000000 -0.000000309 4 17 0.000000162 0.000000000 -0.000000309 5 17 0.000000000 0.000000190 0.000000016 6 17 0.000000000 -0.000000190 0.000000016 7 35 -0.000000014 0.000000000 0.000000077 8 35 0.000000014 0.000000000 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000309 RMS 0.000000137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000101 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.24D-09 DEPred=-2.82D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.36D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00256 0.04801 0.05830 0.06924 0.08882 Eigenvalues --- 0.12329 0.12666 0.16756 0.17088 0.17176 Eigenvalues --- 0.17393 0.17393 0.17448 0.17448 0.20737 Eigenvalues --- 2.58044 2.60371 2.84161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99681 0.01396 -0.02347 0.01355 -0.00085 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.34D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11905 0.00000 0.00000 0.00000 0.00000 4.11906 R2 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R3 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R4 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 R5 4.11905 0.00000 0.00000 0.00000 0.00000 4.11906 R6 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R7 4.57552 0.00000 0.00000 0.00000 0.00000 4.57552 R8 4.41283 0.00000 0.00000 0.00000 0.00000 4.41283 A1 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A2 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A3 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A4 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A5 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A6 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A7 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A8 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A9 2.16358 0.00000 0.00000 0.00000 0.00000 2.16358 A10 1.49090 0.00000 0.00000 0.00000 0.00000 1.49090 A11 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 A14 1.65049 0.00000 0.00000 0.00000 0.00000 1.65049 D1 1.88643 0.00000 0.00001 0.00000 0.00000 1.88643 D2 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D3 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 D4 -1.88643 0.00000 -0.00001 0.00000 0.00000 -1.88643 D5 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D6 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 D7 -1.88643 0.00000 -0.00001 0.00000 0.00000 -1.88643 D8 0.02042 0.00000 0.00000 0.00000 0.00000 0.02041 D9 1.94800 0.00000 0.00000 0.00000 0.00000 1.94800 D10 1.88643 0.00000 0.00001 0.00000 0.00000 1.88643 D11 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D12 -1.94800 0.00000 0.00000 0.00000 0.00000 -1.94800 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.569231D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1797 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4213 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4213 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3352 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1797 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4213 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4213 -DE/DX = 0.0 ! ! R8 R(2,7) 2.3352 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.6578 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.6578 -DE/DX = 0.0 ! ! A3 A(4,1,8) 123.9637 -DE/DX = 0.0 ! ! A4 A(5,1,6) 85.4221 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.724 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.724 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.6578 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.6578 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.9637 -DE/DX = 0.0 ! ! A10 A(5,2,6) 85.4221 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.724 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.724 -DE/DX = 0.0 ! ! A13 A(1,5,2) 94.5659 -DE/DX = 0.0 ! ! A14 A(1,6,2) 94.5659 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 108.0844 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) -1.1699 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -111.6122 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -108.0844 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 1.1699 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 111.6122 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) -108.0844 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 1.1699 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) 111.6122 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 108.0844 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) -1.1699 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) -111.6122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778932 0.000000 0.004644 2 13 0 -1.778932 0.000000 0.004644 3 17 0 -2.749919 0.000000 -1.946847 4 17 0 2.749919 0.000000 -1.946847 5 17 0 0.000000 1.642346 0.029286 6 17 0 0.000000 -1.642346 0.029286 7 35 0 -2.931772 0.000000 2.035403 8 35 0 2.931772 0.000000 2.035403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557865 0.000000 3 Cl 4.931411 2.179709 0.000000 4 Cl 2.179709 4.931411 5.499838 0.000000 5 Cl 2.421262 2.421262 3.763569 3.763569 0.000000 6 Cl 2.421262 2.421262 3.763569 3.763569 3.284692 7 Br 5.129787 2.335170 3.986400 6.938294 3.913706 8 Br 2.335170 5.129787 6.938294 3.986400 3.913706 6 7 8 6 Cl 0.000000 7 Br 3.913706 0.000000 8 Br 3.913706 5.863544 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778932 0.467318 2 13 0 0.000000 -1.778932 0.467318 3 17 0 0.000000 -2.749919 2.418809 4 17 0 0.000000 2.749919 2.418809 5 17 0 1.642346 0.000000 0.442677 6 17 0 -1.642346 0.000000 0.442677 7 35 0 0.000000 -2.931772 -1.563440 8 35 0 0.000000 2.931772 -1.563440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014599 0.2251193 0.1757554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.90659 -0.88172 -0.84348 -0.84188 -0.79858 Alpha occ. eigenvalues -- -0.79790 -0.52162 -0.49907 -0.46335 -0.43823 Alpha occ. eigenvalues -- -0.43299 -0.41993 -0.40335 -0.40243 -0.39917 Alpha occ. eigenvalues -- -0.38345 -0.36303 -0.35852 -0.35778 -0.35648 Alpha occ. eigenvalues -- -0.33651 -0.33558 -0.33413 -0.33364 Alpha virt. eigenvalues -- -0.12035 -0.09743 -0.06994 -0.01255 -0.01242 Alpha virt. eigenvalues -- -0.00657 0.01556 0.02830 0.14261 0.14944 Alpha virt. eigenvalues -- 0.16004 0.16283 0.19033 0.19590 0.48485 Alpha virt. eigenvalues -- 0.48585 0.49774 0.50770 0.52377 0.54285 Alpha virt. eigenvalues -- 0.60860 0.63193 0.69006 0.69564 0.69660 Alpha virt. eigenvalues -- 0.70515 0.74058 0.74174 0.75257 0.76353 Alpha virt. eigenvalues -- 0.79932 0.80205 3.53472 6.25452 6.74733 Alpha virt. eigenvalues -- 6.86106 8.39212 9.82218 18.72414 18.98667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.264543 -0.068103 -0.002889 0.315130 0.121539 0.121539 2 Al -0.068103 1.264543 0.315130 -0.002889 0.121539 0.121539 3 Cl -0.002889 0.315130 7.039901 0.000001 -0.012972 -0.012972 4 Cl 0.315130 -0.002889 0.000001 7.039901 -0.012972 -0.012972 5 Cl 0.121539 0.121539 -0.012972 -0.012972 7.206387 -0.043814 6 Cl 0.121539 0.121539 -0.012972 -0.012972 -0.043814 7.206387 7 Br -0.003604 0.351337 -0.013947 0.000000 -0.015116 -0.015116 8 Br 0.351337 -0.003604 0.000000 -0.013947 -0.015116 -0.015116 7 8 1 Al -0.003604 0.351337 2 Al 0.351337 -0.003604 3 Cl -0.013947 0.000000 4 Cl 0.000000 -0.013947 5 Cl -0.015116 -0.015116 6 Cl -0.015116 -0.015116 7 Br 6.935211 0.000015 8 Br 0.000015 6.935211 Mulliken charges: 1 1 Al 0.900507 2 Al 0.900507 3 Cl -0.312252 4 Cl -0.312252 5 Cl -0.349477 6 Cl -0.349477 7 Br -0.238779 8 Br -0.238779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900507 2 Al 0.900507 3 Cl -0.312252 4 Cl -0.312252 5 Cl -0.349477 6 Cl -0.349477 7 Br -0.238779 8 Br -0.238779 Electronic spatial extent (au): = 1688.8697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9631 Tot= 0.9631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.9379 YY= -113.5279 ZZ= -116.7764 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8095 YY= -1.7805 ZZ= -5.0290 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -122.6809 XYY= 0.0000 XXY= 0.0000 XXZ= -31.8397 XZZ= 0.0000 YZZ= 0.0000 YYZ= -46.5792 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -554.5778 YYYY= -3435.3013 ZZZZ= -1562.1635 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -616.6260 XXZZ= -345.0554 YYZZ= -893.3870 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.398253061185D+02 E-N=-4.584026699018D+02 KE= 3.285451572293D+01 Symmetry A1 KE= 1.161037150365D+01 Symmetry A2 KE= 4.537163082948D+00 Symmetry B1 KE= 7.665502125132D+00 Symmetry B2 KE= 9.041479011203D+00 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|CKL211|03 -Mar-2014|0||# opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Al2Cl4Br2 Isomer 2 optimisation||0,1|Al,1.7789324549,0. ,0.0046444421|Al,-1.7789324549,0.,0.0046444421|Cl,-2.749918819,0.,-1.9 468466391|Cl,2.749918819,0.,-1.9468466391|Cl,0.,1.6423457846,0.0292858 456|Cl,0.,-1.6423457846,0.0292858456|Br,-2.9317720882,0.,2.0354028913| Br,2.9317720882,0.,2.0354028913||Version=EM64W-G09RevD.01|State=1-A1|H F=-90.4728551|RMSD=2.099e-010|RMSF=1.371e-007|Dipole=0.,0.,0.3789169|Q uadrupole=-1.323744,5.062661,-3.738917,0.,0.,0.|PG=C02V [SGV(Al2Br2Cl2 ),SGV'(Cl2)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 13:55:47 2014.