Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_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 3 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 0. 1.09119 0. Cl 0. -1.09119 0. Br -2.47079 0. 1.95162 Br 2.47079 0. -1.95162 Cl 2.3842 0. 1.82913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5432 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 1.5432 estimate D2E/DX2 ! ! R8 R(2,6) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A2 A(4,1,7) 114.0898 estimate D2E/DX2 ! ! A3 A(4,1,8) 114.0898 estimate D2E/DX2 ! ! A4 A(5,1,7) 114.0898 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0898 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4872 estimate D2E/DX2 ! ! A7 A(3,2,4) 114.0898 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0898 estimate D2E/DX2 ! ! A9 A(3,2,6) 109.4872 estimate D2E/DX2 ! ! A10 A(4,2,5) 90.0 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.0898 estimate D2E/DX2 ! ! A12 A(5,2,6) 114.0898 estimate D2E/DX2 ! ! A13 A(1,4,2) 90.0 estimate D2E/DX2 ! ! A14 A(1,5,2) 90.0 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 116.5583 estimate D2E/DX2 ! ! D3 D(8,1,4,2) -116.5583 estimate D2E/DX2 ! ! D4 D(4,1,5,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,5,2) -116.5583 estimate D2E/DX2 ! ! D6 D(8,1,5,2) 116.5583 estimate D2E/DX2 ! ! D7 D(3,2,4,1) -116.5583 estimate D2E/DX2 ! ! D8 D(5,2,4,1) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,4,1) 116.5583 estimate D2E/DX2 ! ! D10 D(3,2,5,1) 116.5583 estimate D2E/DX2 ! ! D11 D(4,2,5,1) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,5,1) -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 0.000000 1.091191 0.000000 5 17 0 0.000000 -1.091191 0.000000 6 35 0 -2.470787 0.000000 1.951619 7 35 0 2.470787 0.000000 -1.951619 8 17 0 2.384201 0.000000 1.829132 --------------------------------------------------------------------- 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 1.543178 1.543178 3.197005 0.000000 5 Cl 1.543178 1.543178 3.197005 2.182383 0.000000 6 Br 4.061589 2.390000 3.781742 3.332312 3.332312 7 Br 2.390000 4.061589 4.856533 3.332312 3.332312 8 Cl 2.240000 3.927350 6.010039 3.197005 3.197005 6 7 8 6 Br 0.000000 7 Br 6.297175 0.000000 8 Cl 4.856533 3.781742 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.676363 0.856289 0.000000 2 13 0 -0.676363 -0.856289 0.000000 3 17 0 -2.913195 -0.737183 0.000000 4 17 0 0.000000 0.000000 1.091191 5 17 0 0.000000 0.000000 -1.091191 6 35 0 0.000000 -3.148588 0.000000 7 35 0 0.000000 3.148588 0.000000 8 17 0 2.913195 0.737183 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7539565 0.2876738 0.2235665 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 169.6121548601 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 5 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= 2.46D-03 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 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 (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. 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) = -88.9991059014 A.U. after 14 cycles NFock= 14 Conv=0.41D-09 -V/T= 3.4976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.34238 -1.12143 -0.84455 -0.83136 -0.80067 Alpha occ. eigenvalues -- -0.78446 -0.73503 -0.69205 -0.67838 -0.66112 Alpha occ. eigenvalues -- -0.56840 -0.50575 -0.44135 -0.41306 -0.40446 Alpha occ. eigenvalues -- -0.37053 -0.35641 -0.35567 -0.34881 -0.34744 Alpha occ. eigenvalues -- -0.32699 -0.32312 -0.32157 -0.32008 Alpha virt. eigenvalues -- -0.05764 -0.00754 -0.00598 -0.00584 0.01894 Alpha virt. eigenvalues -- 0.04780 0.05337 0.08333 0.10587 0.13405 Alpha virt. eigenvalues -- 0.14426 0.16879 0.27850 0.29887 0.44935 Alpha virt. eigenvalues -- 0.47452 0.50549 0.51164 0.55635 0.55668 Alpha virt. eigenvalues -- 0.58982 0.60016 0.60758 0.65887 0.70760 Alpha virt. eigenvalues -- 0.73253 0.77040 0.77228 0.77693 0.78154 Alpha virt. eigenvalues -- 0.81547 0.86112 7.34009 7.45999 8.65757 Alpha virt. eigenvalues -- 9.39703 10.52399 13.68258 19.13660 19.42686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 2.941968 -1.194743 -0.040034 0.032478 0.032478 -0.055527 2 Al -1.194743 2.941968 0.442983 0.032478 0.032478 0.503073 3 Cl -0.040034 0.442983 6.979478 -0.047345 -0.047345 -0.023275 4 Cl 0.032478 0.032478 -0.047345 7.666118 -0.663236 -0.053208 5 Cl 0.032478 0.032478 -0.047345 -0.663236 7.666118 -0.053208 6 Br -0.055527 0.503073 -0.023275 -0.053208 -0.053208 6.888168 7 Br 0.503073 -0.055527 0.000092 -0.053208 -0.053208 -0.000061 8 Cl 0.442983 -0.040034 -0.000013 -0.047345 -0.047345 0.000092 7 8 1 Al 0.503073 0.442983 2 Al -0.055527 -0.040034 3 Cl 0.000092 -0.000013 4 Cl -0.053208 -0.047345 5 Cl -0.053208 -0.047345 6 Br -0.000061 0.000092 7 Br 6.888168 -0.023275 8 Cl -0.023275 6.979478 Mulliken charges: 1 1 Al 0.337325 2 Al 0.337325 3 Cl -0.264541 4 Cl 0.133269 5 Cl 0.133269 6 Br -0.206053 7 Br -0.206053 8 Cl -0.264541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.337325 2 Al 0.337325 3 Cl -0.264541 4 Cl 0.133269 5 Cl 0.133269 6 Br -0.206053 7 Br -0.206053 8 Cl -0.264541 Electronic spatial extent (au): = 1282.6286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.2002 YY= -118.4602 ZZ= -98.2660 XY= -5.2852 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8914 YY= -6.1514 ZZ= 14.0428 XY= -5.2852 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1622.5642 YYYY= -2304.7892 ZZZZ= -299.0866 XXXY= -251.4050 XXXZ= 0.0000 YYYX= -226.1951 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -628.5860 XXZZ= -291.3840 YYZZ= -415.8537 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -63.3896 N-N= 1.696121548601D+02 E-N=-5.140161568535D+02 KE= 3.563429955171D+01 Symmetry AG KE= 1.036012931441D+01 Symmetry BG KE= 7.104183815180D+00 Symmetry AU KE= 6.809904764645D+00 Symmetry BU KE= 1.136008165747D+01 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 1.094026582 0.000000000 0.001495634 2 13 -1.094026582 0.000000000 -0.001495634 3 17 0.006495150 0.000000000 0.008964254 4 17 0.000000000 1.197099359 0.000000000 5 17 0.000000000 -1.197099359 0.000000000 6 35 0.001558856 0.000000000 -0.004435846 7 35 -0.001558856 0.000000000 0.004435846 8 17 -0.006495150 0.000000000 -0.008964254 ------------------------------------------------------------------- Cartesian Forces: Max 1.197099359 RMS 0.468160222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.807187700 RMS 0.277469515 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=-7.39456777D-01 EMin= 8.88201645D-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)= 0.04401674 RMS(Int)= 0.00058763 Iteration 2 RMS(Cart)= 0.00084290 RMS(Int)= 0.00002939 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002939 ClnCor: largest displacement from symmetrization is 3.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91618 0.80719 0.00000 0.14606 0.14606 3.06224 R2 2.91618 0.80719 0.00000 0.14606 0.14606 3.06224 R3 4.51645 -0.00452 0.00000 -0.00354 -0.00354 4.51291 R4 4.23299 -0.01107 0.00000 -0.00788 -0.00788 4.22511 R5 4.23299 -0.01107 0.00000 -0.00788 -0.00788 4.22511 R6 2.91618 0.80719 0.00000 0.14606 0.14606 3.06224 R7 2.91618 0.80719 0.00000 0.14606 0.14606 3.06224 R8 4.51645 -0.00452 0.00000 -0.00354 -0.00354 4.51291 A1 1.57080 0.04855 0.00000 0.03212 0.03212 1.60292 A2 1.99124 -0.00998 0.00000 -0.00629 -0.00633 1.98491 A3 1.99124 -0.01176 0.00000 -0.00758 -0.00759 1.98365 A4 1.99124 -0.00998 0.00000 -0.00629 -0.00633 1.98491 A5 1.99124 -0.01176 0.00000 -0.00758 -0.00759 1.98365 A6 1.91091 0.00005 0.00000 -0.00077 -0.00085 1.91006 A7 1.99124 -0.01176 0.00000 -0.00758 -0.00759 1.98365 A8 1.99124 -0.01176 0.00000 -0.00758 -0.00759 1.98365 A9 1.91091 0.00005 0.00000 -0.00077 -0.00085 1.91006 A10 1.57080 0.04855 0.00000 0.03212 0.03212 1.60292 A11 1.99124 -0.00998 0.00000 -0.00629 -0.00633 1.98491 A12 1.99124 -0.00998 0.00000 -0.00629 -0.00633 1.98491 A13 1.57080 -0.04855 0.00000 -0.03212 -0.03212 1.53867 A14 1.57080 -0.04855 0.00000 -0.03212 -0.03212 1.53867 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03433 0.01088 0.00000 0.00761 0.00759 2.04192 D3 -2.03433 -0.00850 0.00000 -0.00589 -0.00585 -2.04017 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03433 -0.01088 0.00000 -0.00761 -0.00759 -2.04192 D6 2.03433 0.00850 0.00000 0.00589 0.00585 2.04017 D7 -2.03433 -0.00850 0.00000 -0.00589 -0.00585 -2.04017 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.03433 0.01088 0.00000 0.00761 0.00759 2.04192 D10 2.03433 0.00850 0.00000 0.00589 0.00585 2.04017 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.03433 -0.01088 0.00000 -0.00761 -0.00759 -2.04192 Item Value Threshold Converged? Maximum Force 0.807188 0.000015 NO RMS Force 0.277470 0.000010 NO Maximum Displacement 0.137776 0.000060 NO RMS Displacement 0.043770 0.000040 NO Predicted change in Energy=-3.573272D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.127292 0.000000 -0.000920 2 13 0 -1.127292 0.000000 0.000920 3 17 0 -2.418304 0.000000 -1.824517 4 17 0 0.000000 1.164099 0.000000 5 17 0 0.000000 -1.164099 0.000000 6 35 0 -2.507035 0.000000 1.950142 7 35 0 2.507035 0.000000 -1.950142 8 17 0 2.418304 0.000000 1.824517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.254584 0.000000 3 Cl 3.987074 2.235829 0.000000 4 Cl 1.620467 1.620467 3.245333 0.000000 5 Cl 1.620467 1.620467 3.245333 2.328198 0.000000 6 Br 4.124921 2.388129 3.775702 3.382810 3.382810 7 Br 2.388129 4.124921 4.926941 3.382810 3.382810 8 Cl 2.235829 3.987074 6.058732 3.245333 3.245333 6 7 8 6 Br 0.000000 7 Br 6.352410 0.000000 8 Cl 4.926941 3.775702 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.127292 0.000000 2 13 0 0.000000 -1.127292 0.000000 3 17 0 -1.826489 -2.416815 0.000000 4 17 0 0.000000 0.000000 1.164099 5 17 0 0.000000 0.000000 -1.164099 6 35 0 1.948096 -2.508625 0.000000 7 35 0 -1.948096 2.508625 0.000000 8 17 0 1.826489 2.416815 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7386882 0.2795099 0.2194725 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 166.1323755850 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 5 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= 1139. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.00D-03 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945206 0.000000 0.000000 -0.326475 Ang= -38.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -89.4121745992 A.U. after 14 cycles NFock= 14 Conv=0.86D-10 -V/T= 3.5467 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1139. 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 0.824043748 0.000000000 0.000322982 2 13 -0.824043748 0.000000000 -0.000322982 3 17 0.006731286 0.000000000 0.007994046 4 17 0.000000000 0.880113759 0.000000000 5 17 0.000000000 -0.880113759 0.000000000 6 35 0.002513113 0.000000000 -0.004317287 7 35 -0.002513113 0.000000000 0.004317287 8 17 -0.006731286 0.000000000 -0.007994046 ------------------------------------------------------------------- Cartesian Forces: Max 0.880113759 RMS 0.348064003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.599536737 RMS 0.205762774 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 9.0183D-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)= 0.05868265 RMS(Int)= 0.03114641 Iteration 2 RMS(Cart)= 0.02944759 RMS(Int)= 0.00017994 Iteration 3 RMS(Cart)= 0.00006358 RMS(Int)= 0.00017543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017543 ClnCor: largest displacement from symmetrization is 6.15D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06224 0.59954 0.29211 0.00000 0.29211 3.35435 R2 3.06224 0.59954 0.29211 0.00000 0.29211 3.35435 R3 4.51291 -0.00498 -0.00707 0.00000 -0.00707 4.50584 R4 4.22511 -0.01041 -0.01576 0.00000 -0.01576 4.20934 R5 4.22511 -0.01041 -0.01576 0.00000 -0.01576 4.20934 R6 3.06224 0.59954 0.29211 0.00000 0.29211 3.35435 R7 3.06224 0.59954 0.29211 0.00000 0.29211 3.35435 R8 4.51291 -0.00498 -0.00707 0.00000 -0.00707 4.50584 A1 1.60292 0.01750 0.06425 0.00000 0.06425 1.66717 A2 1.98491 -0.00344 -0.01266 0.00000 -0.01288 1.97203 A3 1.98365 -0.00502 -0.01519 0.00000 -0.01526 1.96839 A4 1.98491 -0.00344 -0.01266 0.00000 -0.01288 1.97203 A5 1.98365 -0.00502 -0.01519 0.00000 -0.01526 1.96839 A6 1.91006 0.00085 -0.00171 0.00000 -0.00222 1.90784 A7 1.98365 -0.00502 -0.01519 0.00000 -0.01526 1.96839 A8 1.98365 -0.00502 -0.01519 0.00000 -0.01526 1.96839 A9 1.91006 0.00085 -0.00171 0.00000 -0.00222 1.90784 A10 1.60292 0.01750 0.06425 0.00000 0.06425 1.66717 A11 1.98491 -0.00344 -0.01266 0.00000 -0.01288 1.97203 A12 1.98491 -0.00344 -0.01266 0.00000 -0.01288 1.97203 A13 1.53867 -0.01750 -0.06425 0.00000 -0.06425 1.47442 A14 1.53867 -0.01750 -0.06425 0.00000 -0.06425 1.47442 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04192 0.00416 0.01518 0.00000 0.01504 2.05696 D3 -2.04017 -0.00196 -0.01169 0.00000 -0.01145 -2.05162 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04192 -0.00416 -0.01518 0.00000 -0.01504 -2.05696 D6 2.04017 0.00196 0.01169 0.00000 0.01145 2.05162 D7 -2.04017 -0.00196 -0.01169 0.00000 -0.01145 -2.05162 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.04192 0.00416 0.01518 0.00000 0.01504 2.05696 D10 2.04017 0.00196 0.01169 0.00000 0.01145 2.05162 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.04192 -0.00416 -0.01518 0.00000 -0.01504 -2.05696 Item Value Threshold Converged? Maximum Force 0.599537 0.000015 NO RMS Force 0.205763 0.000010 NO Maximum Displacement 0.283552 0.000060 NO RMS Displacement 0.086131 0.000040 NO Predicted change in Energy=-4.541673D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.193230 0.000000 -0.002844 2 13 0 -1.193230 0.000000 0.002844 3 17 0 -2.480582 0.000000 -1.814965 4 17 0 0.000000 1.314148 0.000000 5 17 0 0.000000 -1.314148 0.000000 6 35 0 -2.573887 0.000000 1.946831 7 35 0 2.573887 0.000000 -1.946831 8 17 0 2.480582 0.000000 1.814965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.386467 0.000000 3 Cl 4.096423 2.227488 0.000000 4 Cl 1.775047 1.775047 3.342809 0.000000 5 Cl 1.775047 1.775047 3.342809 2.628296 0.000000 6 Br 4.241745 2.384387 3.762954 3.484542 3.484542 7 Br 2.384387 4.241745 5.056189 3.484542 3.484542 8 Cl 2.227488 4.096423 6.147320 3.342809 3.342809 6 7 8 6 Br 0.000000 7 Br 6.454470 0.000000 8 Cl 5.056189 3.762954 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.193234 0.000000 2 13 0 0.000000 -1.193234 0.000000 3 17 0 -1.820872 -2.476249 0.000000 4 17 0 0.000000 0.000000 1.314148 5 17 0 0.000000 0.000000 -1.314148 6 35 0 1.940692 -2.578519 0.000000 7 35 0 -1.940692 2.578519 0.000000 8 17 0 1.820872 2.476249 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7085631 0.2646302 0.2122159 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 159.9339966170 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 5 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= 1135. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 4.45D-03 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003124 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -89.9382426252 A.U. after 13 cycles NFock= 13 Conv=0.90D-09 -V/T= 3.6225 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1135. 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 0.474890775 0.000000000 -0.001104384 2 13 -0.474890775 0.000000000 0.001104384 3 17 0.007004655 0.000000000 0.005611151 4 17 0.000000000 0.466387193 0.000000000 5 17 0.000000000 -0.466387193 0.000000000 6 35 0.004168059 0.000000000 -0.003606923 7 35 -0.004168059 0.000000000 0.003606923 8 17 -0.007004655 0.000000000 -0.005611151 ------------------------------------------------------------------- Cartesian Forces: Max 0.474890775 RMS 0.192169720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328507680 RMS 0.112987896 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)= 0.06575581 RMS(Int)= 0.09860464 Iteration 2 RMS(Cart)= 0.06354818 RMS(Int)= 0.02997408 Iteration 3 RMS(Cart)= 0.02829622 RMS(Int)= 0.00052260 Iteration 4 RMS(Cart)= 0.00000581 RMS(Int)= 0.00052259 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052259 ClnCor: largest displacement from symmetrization is 2.17D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35435 0.32851 0.49124 0.00000 0.49124 3.84559 R2 3.35435 0.32851 0.49124 0.00000 0.49124 3.84559 R3 4.50584 -0.00535 -0.01189 0.00000 -0.01189 4.49395 R4 4.20934 -0.00863 -0.02651 0.00000 -0.02651 4.18284 R5 4.20934 -0.00863 -0.02651 0.00000 -0.02651 4.18284 R6 3.35435 0.32851 0.49124 0.00000 0.49124 3.84559 R7 3.35435 0.32851 0.49124 0.00000 0.49124 3.84559 R8 4.50584 -0.00535 -0.01189 0.00000 -0.01189 4.49395 A1 1.66717 -0.02114 0.10805 0.00000 0.10801 1.77518 A2 1.97203 0.00455 -0.02167 0.00000 -0.02236 1.94967 A3 1.96839 0.00328 -0.02567 0.00000 -0.02590 1.94248 A4 1.97203 0.00455 -0.02167 0.00000 -0.02236 1.94967 A5 1.96839 0.00328 -0.02567 0.00000 -0.02590 1.94248 A6 1.90784 0.00336 -0.00373 0.00000 -0.00523 1.90261 A7 1.96839 0.00328 -0.02567 0.00000 -0.02590 1.94248 A8 1.96839 0.00328 -0.02567 0.00000 -0.02590 1.94248 A9 1.90784 0.00336 -0.00373 0.00000 -0.00523 1.90261 A10 1.66717 -0.02114 0.10805 0.00000 0.10801 1.77518 A11 1.97203 0.00455 -0.02167 0.00000 -0.02236 1.94967 A12 1.97203 0.00455 -0.02167 0.00000 -0.02236 1.94967 A13 1.47442 0.02114 -0.10805 0.00000 -0.10801 1.36641 A14 1.47442 0.02114 -0.10805 0.00000 -0.10801 1.36641 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.05696 -0.00454 0.02529 0.00000 0.02488 2.08184 D3 -2.05162 0.00629 -0.01926 0.00000 -0.01856 -2.07018 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05696 0.00454 -0.02529 0.00000 -0.02488 -2.08184 D6 2.05162 -0.00629 0.01926 0.00000 0.01856 2.07018 D7 -2.05162 0.00629 -0.01926 0.00000 -0.01856 -2.07018 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.05696 -0.00454 0.02529 0.00000 0.02488 2.08184 D10 2.05162 -0.00629 0.01926 0.00000 0.01856 2.07018 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.05696 0.00454 -0.02529 0.00000 -0.02488 -2.08184 Item Value Threshold Converged? Maximum Force 0.328508 0.000015 NO RMS Force 0.112988 0.000010 NO Maximum Displacement 0.499079 0.000060 NO RMS Displacement 0.141166 0.000040 NO Predicted change in Energy=-1.707579D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.284647 0.000000 -0.006244 2 13 0 -1.284647 0.000000 0.006244 3 17 0 -2.566865 0.000000 -1.798009 4 17 0 0.000000 1.578249 0.000000 5 17 0 0.000000 -1.578249 0.000000 6 35 0 -2.668601 0.000000 1.940152 7 35 0 2.668601 0.000000 -1.940152 8 17 0 2.566865 0.000000 1.798009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.569323 0.000000 3 Cl 4.247889 2.213461 0.000000 4 Cl 2.035000 2.035000 3.508918 0.000000 5 Cl 2.035000 2.035000 3.508918 3.156498 0.000000 6 Br 4.406430 2.378094 3.739544 3.657389 3.657389 7 Br 2.378094 4.406430 5.237396 3.657389 3.657389 8 Cl 2.213461 4.247889 6.267897 3.508918 3.508918 6 7 8 6 Br 0.000000 7 Br 6.598673 0.000000 8 Cl 5.237396 3.739544 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.284662 0.000000 2 13 0 0.000000 -1.284662 0.000000 3 17 0 -1.810463 -2.558096 0.000000 4 17 0 0.000000 0.000000 1.578249 5 17 0 0.000000 0.000000 -1.578249 6 35 0 1.927159 -2.678000 0.000000 7 35 0 -1.927159 2.678000 0.000000 8 17 0 1.810463 2.558096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6582494 0.2435843 0.2026289 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 151.3277479146 Hartrees. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 5 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= 1129. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 7.39D-03 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004500 Ang= 0.52 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.3194427500 A.U. after 14 cycles NFock= 14 Conv=0.51D-09 -V/T= 3.7017 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1129. 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 0.193947703 0.000000000 -0.002501684 2 13 -0.193947703 0.000000000 0.002501684 3 17 0.007087052 0.000000000 0.001233639 4 17 0.000000000 0.138532688 0.000000000 5 17 0.000000000 -0.138532688 0.000000000 6 35 0.006318620 0.000000000 -0.001759713 7 35 -0.006318620 0.000000000 0.001759713 8 17 -0.007087052 0.000000000 -0.001233639 ------------------------------------------------------------------- Cartesian Forces: Max 0.193947703 RMS 0.068864629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110708600 RMS 0.041347792 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)= 0.07094650 RMS(Int)= 0.09865431 Iteration 2 RMS(Cart)= 0.06146533 RMS(Int)= 0.03002945 Iteration 3 RMS(Cart)= 0.02751427 RMS(Int)= 0.00064934 Iteration 4 RMS(Cart)= 0.00000492 RMS(Int)= 0.00064933 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064933 ClnCor: largest displacement from symmetrization is 5.75D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84559 0.11071 0.49120 0.00000 0.49120 4.33679 R2 3.84559 0.11071 0.49120 0.00000 0.49120 4.33679 R3 4.49395 -0.00511 -0.01189 0.00000 -0.01189 4.48205 R4 4.18284 -0.00511 -0.02650 0.00000 -0.02650 4.15633 R5 4.18284 -0.00511 -0.02650 0.00000 -0.02650 4.15633 R6 3.84559 0.11071 0.49120 0.00000 0.49120 4.33679 R7 3.84559 0.11071 0.49120 0.00000 0.49120 4.33679 R8 4.49395 -0.00511 -0.01189 0.00000 -0.01189 4.48205 A1 1.77518 -0.04281 0.10800 0.00000 0.10790 1.88308 A2 1.94967 0.00846 -0.02236 0.00000 -0.02326 1.92641 A3 1.94248 0.00752 -0.02590 0.00000 -0.02623 1.91625 A4 1.94967 0.00846 -0.02236 0.00000 -0.02326 1.92641 A5 1.94248 0.00752 -0.02590 0.00000 -0.02623 1.91625 A6 1.90261 0.00857 -0.00523 0.00000 -0.00708 1.89553 A7 1.94248 0.00752 -0.02590 0.00000 -0.02623 1.91625 A8 1.94248 0.00752 -0.02590 0.00000 -0.02623 1.91625 A9 1.90261 0.00857 -0.00523 0.00000 -0.00708 1.89553 A10 1.77518 -0.04281 0.10800 0.00000 0.10790 1.88308 A11 1.94967 0.00846 -0.02236 0.00000 -0.02326 1.92641 A12 1.94967 0.00846 -0.02236 0.00000 -0.02326 1.92641 A13 1.36641 0.04281 -0.10800 0.00000 -0.10790 1.25851 A14 1.36641 0.04281 -0.10800 0.00000 -0.10790 1.25851 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.08184 -0.01071 0.02488 0.00000 0.02437 2.10620 D3 -2.07018 0.01172 -0.01856 0.00000 -0.01773 -2.08791 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08184 0.01071 -0.02488 0.00000 -0.02437 -2.10620 D6 2.07018 -0.01172 0.01856 0.00000 0.01773 2.08791 D7 -2.07018 0.01172 -0.01856 0.00000 -0.01773 -2.08791 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.08184 -0.01071 0.02488 0.00000 0.02437 2.10620 D10 2.07018 -0.01172 0.01856 0.00000 0.01773 2.08791 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.08184 0.01071 -0.02488 0.00000 -0.02437 -2.10620 Item Value Threshold Converged? Maximum Force 0.110709 0.000015 NO RMS Force 0.041348 0.000010 NO Maximum Displacement 0.523693 0.000060 NO RMS Displacement 0.137884 0.000040 NO Predicted change in Energy=-2.379133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.350631 0.000000 -0.009657 2 13 0 -1.350631 0.000000 0.009657 3 17 0 -2.628943 0.000000 -1.780158 4 17 0 0.000000 1.855376 0.000000 5 17 0 0.000000 -1.855376 0.000000 6 35 0 -2.740025 0.000000 1.931902 7 35 0 2.740025 0.000000 -1.931902 8 17 0 2.628943 0.000000 1.780158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.701330 0.000000 3 Cl 4.355649 2.199436 0.000000 4 Cl 2.294932 2.294932 3.677325 0.000000 5 Cl 2.294932 2.294932 3.677325 3.710751 0.000000 6 Br 4.528036 2.371801 3.713721 3.831762 3.831762 7 Br 2.371801 4.528036 5.371111 3.831762 3.831762 8 Cl 2.199436 4.355649 6.349898 3.677325 3.677325 6 7 8 6 Br 0.000000 7 Br 6.705216 0.000000 8 Cl 5.371111 3.713721 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.350665 0.000000 2 13 0 0.000000 -1.350665 0.000000 3 17 0 -1.798908 -2.616148 0.000000 4 17 0 0.000000 0.000000 1.855376 5 17 0 0.000000 0.000000 -1.855376 6 35 0 1.912262 -2.753767 0.000000 7 35 0 -1.912262 2.753767 0.000000 8 17 0 1.798908 2.616148 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6079381 0.2268585 0.1960719 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 144.4499361633 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= 1127. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 9.97D-03 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003643 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4165694568 A.U. after 14 cycles NFock= 14 Conv=0.46D-09 -V/T= 3.7434 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1127. 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 0.084099047 0.000000000 -0.003695915 2 13 -0.084099047 0.000000000 0.003695915 3 17 0.006870619 0.000000000 -0.002856993 4 17 0.000000000 0.010630474 0.000000000 5 17 0.000000000 -0.010630474 0.000000000 6 35 0.007847560 0.000000000 0.000148749 7 35 -0.007847560 0.000000000 -0.000148749 8 17 -0.006870619 0.000000000 0.002856993 ------------------------------------------------------------------- Cartesian Forces: Max 0.084099047 RMS 0.024691920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045750238 RMS 0.019677454 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 0.13624 0.15695 Eigenvalues --- 0.17088 0.17110 0.17267 0.18621 0.19040 Eigenvalues --- 0.20745 0.20745 0.20809 0.20809 0.27795 Eigenvalues --- 2.28666 2.70345 2.84172 RFO step: Lambda=-3.84347072D-02 EMin= 8.88193492D-02 Quartic linear search produced a step of 0.31390. Iteration 1 RMS(Cart)= 0.09840443 RMS(Int)= 0.00367810 Iteration 2 RMS(Cart)= 0.00527963 RMS(Int)= 0.00113371 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00113366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113366 ClnCor: largest displacement from symmetrization is 3.50D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33679 0.02472 0.15419 0.01594 0.17013 4.50692 R2 4.33679 0.02472 0.15419 0.01594 0.17013 4.50692 R3 4.48205 -0.00448 -0.00373 -0.03640 -0.04013 4.44192 R4 4.15633 -0.00167 -0.00832 -0.00671 -0.01503 4.14130 R5 4.15633 -0.00167 -0.00832 -0.00671 -0.01503 4.14130 R6 4.33679 0.02472 0.15419 0.01594 0.17013 4.50692 R7 4.33679 0.02472 0.15419 0.01594 0.17013 4.50692 R8 4.48205 -0.00448 -0.00373 -0.03640 -0.04013 4.44192 A1 1.88308 -0.04575 0.03387 -0.15726 -0.12443 1.75865 A2 1.92641 0.00847 -0.00730 0.02147 0.01228 1.93869 A3 1.91625 0.00773 -0.00823 0.01833 0.00795 1.92421 A4 1.92641 0.00847 -0.00730 0.02147 0.01228 1.93869 A5 1.91625 0.00773 -0.00823 0.01833 0.00795 1.92421 A6 1.89553 0.01332 -0.00222 0.07698 0.07312 1.96864 A7 1.91625 0.00773 -0.00823 0.01833 0.00795 1.92421 A8 1.91625 0.00773 -0.00823 0.01833 0.00795 1.92421 A9 1.89553 0.01332 -0.00222 0.07698 0.07312 1.96864 A10 1.88308 -0.04575 0.03387 -0.15726 -0.12443 1.75865 A11 1.92641 0.00847 -0.00730 0.02147 0.01228 1.93869 A12 1.92641 0.00847 -0.00730 0.02147 0.01228 1.93869 A13 1.25851 0.04575 -0.03387 0.15726 0.12443 1.38294 A14 1.25851 0.04575 -0.03387 0.15726 0.12443 1.38294 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10620 -0.01312 0.00765 -0.05900 -0.05107 2.05513 D3 -2.08791 0.01354 -0.00556 0.06126 0.05523 -2.03267 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10620 0.01312 -0.00765 0.05900 0.05107 -2.05513 D6 2.08791 -0.01354 0.00556 -0.06126 -0.05523 2.03267 D7 -2.08791 0.01354 -0.00556 0.06126 0.05523 -2.03267 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.10620 -0.01312 0.00765 -0.05900 -0.05107 2.05513 D10 2.08791 -0.01354 0.00556 -0.06126 -0.05523 2.03267 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10620 0.01312 -0.00765 0.05900 0.05107 -2.05513 Item Value Threshold Converged? Maximum Force 0.045750 0.000015 NO RMS Force 0.019677 0.000010 NO Maximum Displacement 0.321504 0.000060 NO RMS Displacement 0.101722 0.000040 NO Predicted change in Energy=-2.283801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.520763 0.000000 -0.013277 2 13 0 -1.520763 0.000000 0.013277 3 17 0 -2.726224 0.000000 -1.816873 4 17 0 0.000000 1.837157 0.000000 5 17 0 0.000000 -1.837157 0.000000 6 35 0 -2.829510 0.000000 1.965798 7 35 0 2.829510 0.000000 -1.965798 8 17 0 2.726224 0.000000 1.816873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.041642 0.000000 3 Cl 4.614094 2.191480 0.000000 4 Cl 2.384962 2.384962 3.756124 0.000000 5 Cl 2.384962 2.384962 3.756124 3.674313 0.000000 6 Br 4.779290 2.350565 3.784081 3.904566 3.904566 7 Br 2.350565 4.779290 5.557730 3.904566 3.904566 8 Cl 2.191480 4.614094 6.552351 3.756124 3.756124 6 7 8 6 Br 0.000000 7 Br 6.890715 0.000000 8 Cl 5.557730 3.784081 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.520821 0.000000 2 13 0 0.000000 -1.520821 0.000000 3 17 0 -1.840604 -2.710258 0.000000 4 17 0 0.000000 0.000000 1.837157 5 17 0 0.000000 0.000000 -1.837157 6 35 0 1.941021 -2.846564 0.000000 7 35 0 -1.941021 2.846564 0.000000 8 17 0 1.840604 2.710258 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5899950 0.2137278 0.1838361 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 141.2577629406 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= 528 LenP2D= 1118. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.47D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001987 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4511312376 A.U. after 13 cycles NFock= 13 Conv=0.50D-09 -V/T= 3.7531 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1118. 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 0.038088767 0.000000000 -0.001474312 2 13 -0.038088767 0.000000000 0.001474312 3 17 0.005064661 0.000000000 -0.002287193 4 17 0.000000000 -0.009577193 0.000000000 5 17 0.000000000 0.009577193 0.000000000 6 35 0.004818612 0.000000000 0.001496388 7 35 -0.004818612 0.000000000 -0.001496388 8 17 -0.005064661 0.000000000 0.002287193 ------------------------------------------------------------------- Cartesian Forces: Max 0.038088767 RMS 0.011550579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026875512 RMS 0.010759756 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= -3.46D-02 DEPred=-2.28D-02 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 8.4853D-01 1.3929D+00 Trust test= 1.51D+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 0.08892 0.10119 0.10872 0.14499 Eigenvalues --- 0.16301 0.17088 0.17124 0.18377 0.19503 Eigenvalues --- 0.19725 0.19725 0.19803 0.19803 0.23416 Eigenvalues --- 2.42680 2.67790 2.84172 RFO step: Lambda=-7.89038082D-03 EMin= 8.88201645D-02 Quartic linear search produced a step of 1.76389. Iteration 1 RMS(Cart)= 0.14353674 RMS(Int)= 0.02914144 Iteration 2 RMS(Cart)= 0.06206600 RMS(Int)= 0.00830671 Iteration 3 RMS(Cart)= 0.00089940 RMS(Int)= 0.00823835 Iteration 4 RMS(Cart)= 0.00000499 RMS(Int)= 0.00823835 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00823835 ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50692 0.00531 0.30009 -0.06071 0.23938 4.74630 R2 4.50692 0.00531 0.30009 -0.06071 0.23938 4.74630 R3 4.44192 -0.00144 -0.07079 -0.00324 -0.07403 4.36790 R4 4.14130 -0.00088 -0.02652 -0.00555 -0.03207 4.10923 R5 4.14130 -0.00088 -0.02652 -0.00555 -0.03207 4.10923 R6 4.50692 0.00531 0.30009 -0.06071 0.23938 4.74630 R7 4.50692 0.00531 0.30009 -0.06071 0.23938 4.74630 R8 4.44192 -0.00144 -0.07079 -0.00324 -0.07403 4.36790 A1 1.75865 -0.02688 -0.21949 -0.04317 -0.26971 1.48894 A2 1.93869 0.00360 0.02166 -0.00742 0.00159 1.94028 A3 1.92421 0.00292 0.01403 -0.01212 -0.01337 1.91083 A4 1.93869 0.00360 0.02166 -0.00742 0.00159 1.94028 A5 1.92421 0.00292 0.01403 -0.01212 -0.01337 1.91083 A6 1.96864 0.01007 0.12897 0.06904 0.18898 2.15762 A7 1.92421 0.00292 0.01403 -0.01212 -0.01337 1.91083 A8 1.92421 0.00292 0.01403 -0.01212 -0.01337 1.91083 A9 1.96864 0.01007 0.12897 0.06904 0.18898 2.15762 A10 1.75865 -0.02688 -0.21949 -0.04317 -0.26971 1.48894 A11 1.93869 0.00360 0.02166 -0.00742 0.00159 1.94028 A12 1.93869 0.00360 0.02166 -0.00742 0.00159 1.94028 A13 1.38294 0.02688 0.21949 0.04317 0.26971 1.65265 A14 1.38294 0.02688 0.21949 0.04317 0.26971 1.65265 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.05513 -0.00874 -0.09009 -0.03476 -0.11949 1.93564 D3 -2.03267 0.00914 0.09743 0.04045 0.12987 -1.90281 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05513 0.00874 0.09009 0.03476 0.11949 -1.93564 D6 2.03267 -0.00914 -0.09743 -0.04045 -0.12987 1.90281 D7 -2.03267 0.00914 0.09743 0.04045 0.12987 -1.90281 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.05513 -0.00874 -0.09009 -0.03476 -0.11949 1.93564 D10 2.03267 -0.00914 -0.09743 -0.04045 -0.12987 1.90281 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.05513 0.00874 0.09009 0.03476 0.11949 -1.93564 Item Value Threshold Converged? Maximum Force 0.026876 0.000015 NO RMS Force 0.010760 0.000010 NO Maximum Displacement 0.616561 0.000060 NO RMS Displacement 0.190501 0.000040 NO Predicted change in Energy=-3.606567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.847033 0.000000 -0.022674 2 13 0 -1.847033 0.000000 0.022674 3 17 0 -2.856878 0.000000 -1.903126 4 17 0 0.000000 1.701841 0.000000 5 17 0 0.000000 -1.701841 0.000000 6 35 0 -2.957229 0.000000 2.049986 7 35 0 2.957229 0.000000 -2.049986 8 17 0 2.856878 0.000000 1.903126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.694345 0.000000 3 Cl 5.065854 2.174509 0.000000 4 Cl 2.511635 2.511635 3.831436 0.000000 5 Cl 2.511635 2.511635 3.831436 3.403682 0.000000 6 Br 5.232290 2.311391 3.954385 3.980441 3.980441 7 Br 2.311391 5.232290 5.815962 3.980441 3.980441 8 Cl 2.174509 5.065854 6.865461 3.831436 3.831436 6 7 8 6 Br 0.000000 7 Br 7.196568 0.000000 8 Cl 5.815962 3.954385 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.847172 0.000000 2 13 0 0.000000 -1.847172 0.000000 3 17 0 -1.938050 -2.833302 0.000000 4 17 0 0.000000 0.000000 1.701841 5 17 0 0.000000 0.000000 -1.701841 6 35 0 2.013532 -2.982170 0.000000 7 35 0 -2.013532 2.982170 0.000000 8 17 0 1.938050 2.833302 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5690822 0.1967286 0.1655971 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.6154197262 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= 528 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.41D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001986 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4688430078 A.U. after 14 cycles NFock= 14 Conv=0.22D-09 -V/T= 3.7596 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. 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 -0.016796745 0.000000000 0.003593544 2 13 0.016796745 0.000000000 -0.003593544 3 17 0.000016380 0.000000000 -0.001523395 4 17 0.000000000 -0.014649693 0.000000000 5 17 0.000000000 0.014649693 0.000000000 6 35 -0.001898363 0.000000000 0.004914613 7 35 0.001898363 0.000000000 -0.004914613 8 17 -0.000016380 0.000000000 0.001523395 ------------------------------------------------------------------- Cartesian Forces: Max 0.016796745 RMS 0.006706563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010448193 RMS 0.003856294 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=-3.61D-03 R= 4.91D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-01 DXNew= 1.4270D+00 2.5631D+00 Trust test= 4.91D+00 RLast= 8.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07277 0.08882 0.08994 0.10119 0.15749 Eigenvalues --- 0.16760 0.17088 0.17125 0.17368 0.17368 Eigenvalues --- 0.17456 0.17456 0.20576 0.20793 0.24139 Eigenvalues --- 2.59631 2.61949 2.84172 RFO step: Lambda=-2.89110614D-03 EMin= 7.27743943D-02 Quartic linear search produced a step of -0.17974. Iteration 1 RMS(Cart)= 0.03063727 RMS(Int)= 0.00111348 Iteration 2 RMS(Cart)= 0.00043143 RMS(Int)= 0.00108985 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00108985 ClnCor: largest displacement from symmetrization is 3.38D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74630 -0.01045 -0.04303 -0.05360 -0.09662 4.64968 R2 4.74630 -0.01045 -0.04303 -0.05360 -0.09662 4.64968 R3 4.36790 0.00522 0.01331 0.04503 0.05833 4.42623 R4 4.10923 0.00134 0.00576 0.00666 0.01242 4.12165 R5 4.10923 0.00134 0.00576 0.00666 0.01242 4.12165 R6 4.74630 -0.01045 -0.04303 -0.05360 -0.09662 4.64968 R7 4.74630 -0.01045 -0.04303 -0.05360 -0.09662 4.64968 R8 4.36790 0.00522 0.01331 0.04503 0.05833 4.42623 A1 1.48894 -0.00069 0.04848 -0.02975 0.01972 1.50866 A2 1.94028 -0.00038 -0.00029 0.00173 0.00308 1.94336 A3 1.91083 -0.00038 0.00240 0.00148 0.00588 1.91671 A4 1.94028 -0.00038 -0.00029 0.00173 0.00308 1.94336 A5 1.91083 -0.00038 0.00240 0.00148 0.00588 1.91671 A6 2.15762 0.00144 -0.03397 0.01005 -0.02300 2.13462 A7 1.91083 -0.00038 0.00240 0.00148 0.00588 1.91671 A8 1.91083 -0.00038 0.00240 0.00148 0.00588 1.91671 A9 2.15762 0.00144 -0.03397 0.01005 -0.02300 2.13462 A10 1.48894 -0.00069 0.04848 -0.02975 0.01972 1.50866 A11 1.94028 -0.00038 -0.00029 0.00173 0.00308 1.94336 A12 1.94028 -0.00038 -0.00029 0.00173 0.00308 1.94336 A13 1.65265 0.00069 -0.04848 0.02975 -0.01972 1.63293 A14 1.65265 0.00069 -0.04848 0.02975 -0.01972 1.63293 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93564 -0.00069 0.02148 -0.00944 0.01122 1.94686 D3 -1.90281 0.00066 -0.02334 0.00867 -0.01350 -1.91631 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93564 0.00069 -0.02148 0.00944 -0.01122 -1.94686 D6 1.90281 -0.00066 0.02334 -0.00867 0.01350 1.91631 D7 -1.90281 0.00066 -0.02334 0.00867 -0.01350 -1.91631 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.93564 -0.00069 0.02148 -0.00944 0.01122 1.94686 D10 1.90281 -0.00066 0.02334 -0.00867 0.01350 1.91631 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93564 0.00069 -0.02148 0.00944 -0.01122 -1.94686 Item Value Threshold Converged? Maximum Force 0.010448 0.000015 NO RMS Force 0.003856 0.000010 NO Maximum Displacement 0.102201 0.000060 NO RMS Displacement 0.030447 0.000040 NO Predicted change in Energy=-2.163805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.792951 0.000000 -0.018371 2 13 0 -1.792951 0.000000 0.018371 3 17 0 -2.827466 0.000000 -1.901760 4 17 0 0.000000 1.684953 0.000000 5 17 0 0.000000 -1.684953 0.000000 6 35 0 -2.942081 0.000000 2.059371 7 35 0 2.942081 0.000000 -2.059371 8 17 0 2.827466 0.000000 1.901760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.586090 0.000000 3 Cl 4.989530 2.181084 0.000000 4 Cl 2.460503 2.460503 3.801358 0.000000 5 Cl 2.460503 2.460503 3.801358 3.369905 0.000000 6 Br 5.170835 2.342259 3.962788 3.966852 3.966852 7 Br 2.342259 5.170835 5.771699 3.966852 3.966852 8 Cl 2.181084 4.989530 6.815058 3.801358 3.801358 6 7 8 6 Br 0.000000 7 Br 7.182436 0.000000 8 Cl 5.771699 3.962788 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.793045 0.000000 2 13 0 0.000000 -1.793045 0.000000 3 17 0 -1.930630 -2.807832 0.000000 4 17 0 0.000000 0.000000 1.684953 5 17 0 0.000000 0.000000 -1.684953 6 35 0 2.029118 -2.963027 0.000000 7 35 0 -2.029118 2.963027 0.000000 8 17 0 1.930630 2.807832 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5732304 0.1992321 0.1672802 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.4375880951 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= 528 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.26D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001796 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4718339063 A.U. after 11 cycles NFock= 11 Conv=0.80D-09 -V/T= 3.7583 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. 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 -0.003579828 0.000000000 -0.001186229 2 13 0.003579828 0.000000000 0.001186229 3 17 0.000913423 0.000000000 -0.000266420 4 17 0.000000000 -0.008890946 0.000000000 5 17 0.000000000 0.008890946 0.000000000 6 35 0.001661530 0.000000000 -0.001061244 7 35 -0.001661530 0.000000000 0.001061244 8 17 -0.000913423 0.000000000 0.000266420 ------------------------------------------------------------------- Cartesian Forces: Max 0.008890946 RMS 0.002858663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005287258 RMS 0.002150191 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= -2.99D-03 DEPred=-2.16D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.4000D+00 6.6054D-01 Trust test= 1.38D+00 RLast= 2.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05063 0.08882 0.10119 0.10249 0.13029 Eigenvalues --- 0.16558 0.17088 0.17231 0.17550 0.17550 Eigenvalues --- 0.17636 0.17636 0.20422 0.20662 0.23839 Eigenvalues --- 2.59596 2.60075 2.84172 RFO step: Lambda=-1.16693593D-03 EMin= 5.06250221D-02 Quartic linear search produced a step of 0.44208. Iteration 1 RMS(Cart)= 0.02520120 RMS(Int)= 0.00007768 Iteration 2 RMS(Cart)= 0.00015076 RMS(Int)= 0.00002893 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002893 ClnCor: largest displacement from symmetrization is 4.91D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64968 -0.00529 -0.04272 -0.03506 -0.07778 4.57190 R2 4.64968 -0.00529 -0.04272 -0.03506 -0.07778 4.57190 R3 4.42623 -0.00174 0.02579 -0.03997 -0.01419 4.41204 R4 4.12165 -0.00020 0.00549 -0.00269 0.00280 4.12445 R5 4.12165 -0.00020 0.00549 -0.00269 0.00280 4.12445 R6 4.64968 -0.00529 -0.04272 -0.03506 -0.07778 4.57190 R7 4.64968 -0.00529 -0.04272 -0.03506 -0.07778 4.57190 R8 4.42623 -0.00174 0.02579 -0.03997 -0.01419 4.41204 A1 1.50866 -0.00231 0.00872 -0.01966 -0.01097 1.49769 A2 1.94336 -0.00025 0.00136 -0.00061 0.00071 1.94407 A3 1.91671 -0.00022 0.00260 0.00002 0.00257 1.91928 A4 1.94336 -0.00025 0.00136 -0.00061 0.00071 1.94407 A5 1.91671 -0.00022 0.00260 0.00002 0.00257 1.91928 A6 2.13462 0.00187 -0.01017 0.01105 0.00087 2.13550 A7 1.91671 -0.00022 0.00260 0.00002 0.00257 1.91928 A8 1.91671 -0.00022 0.00260 0.00002 0.00257 1.91928 A9 2.13462 0.00187 -0.01017 0.01105 0.00087 2.13550 A10 1.50866 -0.00231 0.00872 -0.01966 -0.01097 1.49769 A11 1.94336 -0.00025 0.00136 -0.00061 0.00071 1.94407 A12 1.94336 -0.00025 0.00136 -0.00061 0.00071 1.94407 A13 1.63293 0.00231 -0.00872 0.01966 0.01097 1.64390 A14 1.63293 0.00231 -0.00872 0.01966 0.01097 1.64390 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94686 -0.00120 0.00496 -0.00849 -0.00350 1.94336 D3 -1.91631 0.00108 -0.00597 0.00707 0.00107 -1.91524 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94686 0.00120 -0.00496 0.00849 0.00350 -1.94336 D6 1.91631 -0.00108 0.00597 -0.00707 -0.00107 1.91524 D7 -1.91631 0.00108 -0.00597 0.00707 0.00107 -1.91524 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94686 -0.00120 0.00496 -0.00849 -0.00350 1.94336 D10 1.91631 -0.00108 0.00597 -0.00707 -0.00107 1.91524 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.94686 0.00120 -0.00496 0.00849 0.00350 -1.94336 Item Value Threshold Converged? Maximum Force 0.005287 0.000015 NO RMS Force 0.002150 0.000010 NO Maximum Displacement 0.071584 0.000060 NO RMS Displacement 0.025253 0.000040 NO Predicted change in Energy=-9.456702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.772026 0.000000 -0.017557 2 13 0 -1.772026 0.000000 0.017557 3 17 0 -2.808588 0.000000 -1.903154 4 17 0 0.000000 1.647072 0.000000 5 17 0 0.000000 -1.647072 0.000000 6 35 0 -2.914273 0.000000 2.053814 7 35 0 2.914273 0.000000 -2.053814 8 17 0 2.808588 0.000000 1.903154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.544226 0.000000 3 Cl 4.953534 2.182566 0.000000 4 Cl 2.419345 2.419345 3.771341 0.000000 5 Cl 2.419345 2.419345 3.771341 3.294144 0.000000 6 Br 5.123668 2.334752 3.958379 3.927338 3.927338 7 Br 2.334752 5.123668 5.724844 3.927338 3.927338 8 Cl 2.182566 4.953534 6.785326 3.771341 3.771341 6 7 8 6 Br 0.000000 7 Br 7.130536 0.000000 8 Cl 5.724844 3.958379 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.772113 0.000000 2 13 0 0.000000 -1.772113 0.000000 3 17 0 -1.930887 -2.789595 0.000000 4 17 0 0.000000 0.000000 1.647072 5 17 0 0.000000 0.000000 -1.647072 6 35 0 2.024840 -2.934478 0.000000 7 35 0 -2.024840 2.934478 0.000000 8 17 0 1.930887 2.789595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5800311 0.2030526 0.1695480 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6443936672 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= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000709 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4727811723 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 3.7539 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. 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 0.001942806 0.000000000 0.000406654 2 13 -0.001942806 0.000000000 -0.000406654 3 17 0.000868854 0.000000000 0.000073687 4 17 0.000000000 -0.000535414 0.000000000 5 17 0.000000000 0.000535414 0.000000000 6 35 0.000507464 0.000000000 0.000397091 7 35 -0.000507464 0.000000000 -0.000397091 8 17 -0.000868854 0.000000000 -0.000073687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942806 RMS 0.000670949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389352 RMS 0.000577106 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= -9.47D-04 DEPred=-9.46D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.4000D+00 4.7605D-01 Trust test= 1.00D+00 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 --- 0.06656 0.08882 0.09329 0.10119 0.11956 Eigenvalues --- 0.16636 0.17088 0.17241 0.17466 0.17466 Eigenvalues --- 0.17544 0.17544 0.20490 0.20702 0.23748 Eigenvalues --- 2.58328 2.59817 2.84172 RFO step: Lambda=-1.03104019D-04 EMin= 6.65642751D-02 Quartic linear search produced a step of 0.01557. Iteration 1 RMS(Cart)= 0.00697361 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00002991 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001497 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57190 0.00003 -0.00121 0.00353 0.00232 4.57422 R2 4.57190 0.00003 -0.00121 0.00353 0.00232 4.57422 R3 4.41204 0.00010 -0.00022 0.00361 0.00338 4.41543 R4 4.12445 -0.00048 0.00004 -0.00298 -0.00294 4.12151 R5 4.12445 -0.00048 0.00004 -0.00298 -0.00294 4.12151 R6 4.57190 0.00003 -0.00121 0.00353 0.00232 4.57422 R7 4.57190 0.00003 -0.00121 0.00353 0.00232 4.57422 R8 4.41204 0.00010 -0.00022 0.00361 0.00338 4.41543 A1 1.49769 -0.00077 -0.00017 -0.00959 -0.00977 1.48792 A2 1.94407 -0.00030 0.00001 -0.00174 -0.00175 1.94232 A3 1.91928 -0.00038 0.00004 -0.00254 -0.00253 1.91675 A4 1.94407 -0.00030 0.00001 -0.00174 -0.00175 1.94232 A5 1.91928 -0.00038 0.00004 -0.00254 -0.00253 1.91675 A6 2.13550 0.00139 0.00001 0.01114 0.01115 2.14664 A7 1.91928 -0.00038 0.00004 -0.00254 -0.00253 1.91675 A8 1.91928 -0.00038 0.00004 -0.00254 -0.00253 1.91675 A9 2.13550 0.00139 0.00001 0.01114 0.01115 2.14664 A10 1.49769 -0.00077 -0.00017 -0.00959 -0.00977 1.48792 A11 1.94407 -0.00030 0.00001 -0.00174 -0.00175 1.94232 A12 1.94407 -0.00030 0.00001 -0.00174 -0.00175 1.94232 A13 1.64390 0.00077 0.00017 0.00959 0.00977 1.65368 A14 1.64390 0.00077 0.00017 0.00959 0.00977 1.65368 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94336 -0.00065 -0.00005 -0.00576 -0.00580 1.93756 D3 -1.91524 0.00071 0.00002 0.00629 0.00629 -1.90895 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94336 0.00065 0.00005 0.00576 0.00580 -1.93756 D6 1.91524 -0.00071 -0.00002 -0.00629 -0.00629 1.90895 D7 -1.91524 0.00071 0.00002 0.00629 0.00629 -1.90895 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94336 -0.00065 -0.00005 -0.00576 -0.00580 1.93756 D10 1.91524 -0.00071 -0.00002 -0.00629 -0.00629 1.90895 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.94336 0.00065 0.00005 0.00576 0.00580 -1.93756 Item Value Threshold Converged? Maximum Force 0.001389 0.000015 NO RMS Force 0.000577 0.000010 NO Maximum Displacement 0.016877 0.000060 NO RMS Displacement 0.006971 0.000040 NO Predicted change in Energy=-5.173644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.780957 0.000000 -0.017420 2 13 0 -1.780957 0.000000 0.017420 3 17 0 -2.804970 0.000000 -1.908249 4 17 0 0.000000 1.639223 0.000000 5 17 0 0.000000 -1.639223 0.000000 6 35 0 -2.913863 0.000000 2.060936 7 35 0 2.913863 0.000000 -2.060936 8 17 0 2.804970 0.000000 1.908249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562084 0.000000 3 Cl 4.960439 2.181010 0.000000 4 Cl 2.420571 2.420571 3.767801 0.000000 5 Cl 2.420571 2.420571 3.767801 3.278447 0.000000 6 Br 5.134286 2.336543 3.970678 3.927481 3.927481 7 Br 2.336543 5.134286 5.720871 3.927481 3.927481 8 Cl 2.181010 4.960439 6.785063 3.767801 3.767801 6 7 8 6 Br 0.000000 7 Br 7.138082 0.000000 8 Cl 5.720871 3.970678 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.781042 0.000000 2 13 0 0.000000 -1.781042 0.000000 3 17 0 -1.935592 -2.786172 0.000000 4 17 0 0.000000 0.000000 1.639223 5 17 0 0.000000 0.000000 -1.639223 6 35 0 2.032338 -2.933881 0.000000 7 35 0 -2.032338 2.933881 0.000000 8 17 0 1.935592 2.786172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5790851 0.2029819 0.1692132 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6376832154 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= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.19D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000350 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4728437107 A.U. after 9 cycles NFock= 9 Conv=0.43D-09 -V/T= 3.7539 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. 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 0.000735705 0.000000000 -0.000225771 2 13 -0.000735705 0.000000000 0.000225771 3 17 0.000438530 0.000000000 -0.000070598 4 17 0.000000000 0.000246087 0.000000000 5 17 0.000000000 -0.000246087 0.000000000 6 35 0.000532617 0.000000000 -0.000156086 7 35 -0.000532617 0.000000000 0.000156086 8 17 -0.000438530 0.000000000 0.000070598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735705 RMS 0.000310662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838947 RMS 0.000334837 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= -6.25D-05 DEPred=-5.17D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 2.4000D+00 9.5932D-02 Trust test= 1.21D+00 RLast= 3.20D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06245 0.07981 0.08882 0.10119 0.11614 Eigenvalues --- 0.16744 0.17072 0.17088 0.17376 0.17376 Eigenvalues --- 0.17454 0.17454 0.20567 0.20765 0.24964 Eigenvalues --- 2.57892 2.60355 2.84172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.85811907D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26058 -0.26058 Iteration 1 RMS(Cart)= 0.00495014 RMS(Int)= 0.00001242 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57422 0.00000 0.00060 0.00022 0.00082 4.57504 R2 4.57422 0.00000 0.00060 0.00022 0.00082 4.57504 R3 4.41543 -0.00039 0.00088 -0.00444 -0.00356 4.41187 R4 4.12151 -0.00014 -0.00077 -0.00077 -0.00153 4.11998 R5 4.12151 -0.00014 -0.00077 -0.00077 -0.00153 4.11998 R6 4.57422 0.00000 0.00060 0.00022 0.00082 4.57504 R7 4.57422 0.00000 0.00060 0.00022 0.00082 4.57504 R8 4.41543 -0.00039 0.00088 -0.00444 -0.00356 4.41187 A1 1.48792 0.00036 -0.00255 0.00142 -0.00113 1.48679 A2 1.94232 -0.00035 -0.00046 -0.00187 -0.00234 1.93999 A3 1.91675 -0.00035 -0.00066 -0.00188 -0.00255 1.91420 A4 1.94232 -0.00035 -0.00046 -0.00187 -0.00234 1.93999 A5 1.91675 -0.00035 -0.00066 -0.00188 -0.00255 1.91420 A6 2.14664 0.00084 0.00291 0.00473 0.00763 2.15428 A7 1.91675 -0.00035 -0.00066 -0.00188 -0.00255 1.91420 A8 1.91675 -0.00035 -0.00066 -0.00188 -0.00255 1.91420 A9 2.14664 0.00084 0.00291 0.00473 0.00763 2.15428 A10 1.48792 0.00036 -0.00255 0.00142 -0.00113 1.48679 A11 1.94232 -0.00035 -0.00046 -0.00187 -0.00234 1.93999 A12 1.94232 -0.00035 -0.00046 -0.00187 -0.00234 1.93999 A13 1.65368 -0.00036 0.00255 -0.00142 0.00113 1.65481 A14 1.65368 -0.00036 0.00255 -0.00142 0.00113 1.65481 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93756 -0.00026 -0.00151 -0.00158 -0.00308 1.93448 D3 -1.90895 0.00026 0.00164 0.00157 0.00320 -1.90575 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93756 0.00026 0.00151 0.00158 0.00308 -1.93448 D6 1.90895 -0.00026 -0.00164 -0.00157 -0.00320 1.90575 D7 -1.90895 0.00026 0.00164 0.00157 0.00320 -1.90575 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.93756 -0.00026 -0.00151 -0.00158 -0.00308 1.93448 D10 1.90895 -0.00026 -0.00164 -0.00157 -0.00320 1.90575 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93756 0.00026 0.00151 0.00158 0.00308 -1.93448 Item Value Threshold Converged? Maximum Force 0.000839 0.000015 NO RMS Force 0.000335 0.000010 NO Maximum Displacement 0.013608 0.000060 NO RMS Displacement 0.004948 0.000040 NO Predicted change in Energy=-1.391850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.782202 0.000000 -0.017420 2 13 0 -1.782202 0.000000 0.017420 3 17 0 -2.798233 0.000000 -1.911556 4 17 0 0.000000 1.638514 0.000000 5 17 0 0.000000 -1.638514 0.000000 6 35 0 -2.906662 0.000000 2.063446 7 35 0 2.906662 0.000000 -2.063446 8 17 0 2.798233 0.000000 1.911556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.564575 0.000000 3 Cl 4.956625 2.180199 0.000000 4 Cl 2.421007 2.421007 3.764157 0.000000 5 Cl 2.421007 2.421007 3.764157 3.277028 0.000000 6 Br 5.129859 2.334658 3.976480 3.923165 3.923165 7 Br 2.334658 5.129859 5.706916 3.923165 3.923165 8 Cl 2.180199 4.956625 6.777655 3.764157 3.764157 6 7 8 6 Br 0.000000 7 Br 7.129234 0.000000 8 Cl 5.706916 3.976480 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.782287 0.000000 2 13 0 0.000000 -1.782287 0.000000 3 17 0 -1.938815 -2.779415 0.000000 4 17 0 0.000000 0.000000 1.638514 5 17 0 0.000000 0.000000 -1.638514 6 35 0 2.034937 -2.926692 0.000000 7 35 0 -2.034937 2.926692 0.000000 8 17 0 1.938815 2.779415 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5782234 0.2036464 0.1695822 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.7230129166 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= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.19D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000296 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4728636565 A.U. after 9 cycles NFock= 9 Conv=0.21D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. 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 0.000054229 0.000000000 -0.000039061 2 13 -0.000054229 0.000000000 0.000039061 3 17 0.000187182 0.000000000 -0.000147948 4 17 0.000000000 0.000348315 0.000000000 5 17 0.000000000 -0.000348315 0.000000000 6 35 0.000186996 0.000000000 0.000108095 7 35 -0.000186996 0.000000000 -0.000108095 8 17 -0.000187182 0.000000000 0.000147948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348315 RMS 0.000138253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489973 RMS 0.000240576 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= -1.99D-05 DEPred=-1.39D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.4000D+00 5.0301D-02 Trust test= 1.43D+00 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04948 0.07009 0.08882 0.10119 0.11885 Eigenvalues --- 0.16775 0.16842 0.17088 0.17359 0.17359 Eigenvalues --- 0.17437 0.17437 0.20591 0.20785 0.23524 Eigenvalues --- 2.57847 2.60474 2.84172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.56382927D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94266 -1.07690 0.13424 Iteration 1 RMS(Cart)= 0.00671737 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 ClnCor: largest displacement from symmetrization is 2.10D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57504 0.00000 0.00047 0.00027 0.00074 4.57578 R2 4.57504 0.00000 0.00047 0.00027 0.00074 4.57578 R3 4.41187 0.00000 -0.00381 0.00309 -0.00073 4.41114 R4 4.11998 0.00004 -0.00105 0.00042 -0.00063 4.11935 R5 4.11998 0.00004 -0.00105 0.00042 -0.00063 4.11935 R6 4.57504 0.00000 0.00047 0.00027 0.00074 4.57578 R7 4.57504 0.00000 0.00047 0.00027 0.00074 4.57578 R8 4.41187 0.00000 -0.00381 0.00309 -0.00073 4.41114 A1 1.48679 0.00049 0.00025 0.00164 0.00189 1.48867 A2 1.93999 -0.00025 -0.00197 -0.00105 -0.00302 1.93697 A3 1.91420 -0.00025 -0.00206 -0.00114 -0.00320 1.91100 A4 1.93999 -0.00025 -0.00197 -0.00105 -0.00302 1.93697 A5 1.91420 -0.00025 -0.00206 -0.00114 -0.00320 1.91100 A6 2.15428 0.00047 0.00570 0.00236 0.00806 2.16233 A7 1.91420 -0.00025 -0.00206 -0.00114 -0.00320 1.91100 A8 1.91420 -0.00025 -0.00206 -0.00114 -0.00320 1.91100 A9 2.15428 0.00047 0.00570 0.00236 0.00806 2.16233 A10 1.48679 0.00049 0.00025 0.00164 0.00189 1.48867 A11 1.93999 -0.00025 -0.00197 -0.00105 -0.00302 1.93697 A12 1.93999 -0.00025 -0.00197 -0.00105 -0.00302 1.93697 A13 1.65481 -0.00049 -0.00025 -0.00164 -0.00189 1.65292 A14 1.65481 -0.00049 -0.00025 -0.00164 -0.00189 1.65292 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93448 -0.00009 -0.00213 -0.00057 -0.00269 1.93178 D3 -1.90575 0.00010 0.00217 0.00068 0.00285 -1.90290 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93448 0.00009 0.00213 0.00057 0.00269 -1.93178 D6 1.90575 -0.00010 -0.00217 -0.00068 -0.00285 1.90290 D7 -1.90575 0.00010 0.00217 0.00068 0.00285 -1.90290 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.93448 -0.00009 -0.00213 -0.00057 -0.00269 1.93178 D10 1.90575 -0.00010 -0.00217 -0.00068 -0.00285 1.90290 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93448 0.00009 0.00213 0.00057 0.00269 -1.93178 Item Value Threshold Converged? Maximum Force 0.000490 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.018124 0.000060 NO RMS Displacement 0.006719 0.000040 NO Predicted change in Energy=-8.910826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.780944 0.000000 -0.017270 2 13 0 -1.780944 0.000000 0.017270 3 17 0 -2.788642 0.000000 -1.915698 4 17 0 0.000000 1.640458 0.000000 5 17 0 0.000000 -1.640458 0.000000 6 35 0 -2.897390 0.000000 2.067242 7 35 0 2.897390 0.000000 -2.067242 8 17 0 2.788642 0.000000 1.915698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562055 0.000000 3 Cl 4.948246 2.179867 0.000000 4 Cl 2.421396 2.421396 3.759990 0.000000 5 Cl 2.421396 2.421396 3.759990 3.280916 0.000000 6 Br 5.121718 2.334275 3.984424 3.919115 3.919115 7 Br 2.334275 5.121718 5.688051 3.919115 3.919115 8 Cl 2.179867 4.948246 6.766512 3.759990 3.759990 6 7 8 6 Br 0.000000 7 Br 7.118527 0.000000 8 Cl 5.688051 3.984424 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.781027 0.000000 2 13 0 0.000000 -1.781027 0.000000 3 17 0 -1.942648 -2.769935 0.000000 4 17 0 0.000000 0.000000 1.640458 5 17 0 0.000000 0.000000 -1.640458 6 35 0 2.039050 -2.917299 0.000000 7 35 0 -2.039050 2.917299 0.000000 8 17 0 1.942648 2.769935 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5767783 0.2044868 0.1700902 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8029995059 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= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000439 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4728756002 A.U. after 8 cycles NFock= 8 Conv=0.64D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. 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 -0.000219018 0.000000000 -0.000030653 2 13 0.000219018 0.000000000 0.000030653 3 17 -0.000016882 0.000000000 -0.000109577 4 17 0.000000000 0.000178248 0.000000000 5 17 0.000000000 -0.000178248 0.000000000 6 35 -0.000002384 0.000000000 0.000074730 7 35 0.000002384 0.000000000 -0.000074730 8 17 0.000016882 0.000000000 0.000109577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219018 RMS 0.000090629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273756 RMS 0.000106793 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= -1.19D-05 DEPred=-8.91D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 2.4000D+00 5.0833D-02 Trust test= 1.34D+00 RLast= 1.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04969 0.06987 0.08882 0.10119 0.12135 Eigenvalues --- 0.15373 0.16789 0.17088 0.17366 0.17366 Eigenvalues --- 0.17444 0.17444 0.18254 0.20600 0.20793 Eigenvalues --- 2.57944 2.60468 2.84172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.02417958D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63261 -0.99751 0.28498 0.07992 Iteration 1 RMS(Cart)= 0.00263916 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57578 -0.00001 -0.00002 -0.00029 -0.00031 4.57546 R2 4.57578 -0.00001 -0.00002 -0.00029 -0.00031 4.57546 R3 4.41114 0.00007 0.00057 -0.00002 0.00055 4.41169 R4 4.11935 0.00010 0.00040 0.00028 0.00067 4.12003 R5 4.11935 0.00010 0.00040 0.00028 0.00067 4.12003 R6 4.57578 -0.00001 -0.00002 -0.00029 -0.00031 4.57546 R7 4.57578 -0.00001 -0.00002 -0.00029 -0.00031 4.57546 R8 4.41114 0.00007 0.00057 -0.00002 0.00055 4.41169 A1 1.48867 0.00027 0.00239 -0.00003 0.00236 1.49104 A2 1.93697 -0.00008 -0.00092 -0.00001 -0.00092 1.93604 A3 1.91100 -0.00007 -0.00089 -0.00001 -0.00089 1.91011 A4 1.93697 -0.00008 -0.00092 -0.00001 -0.00092 1.93604 A5 1.91100 -0.00007 -0.00089 -0.00001 -0.00089 1.91011 A6 2.16233 0.00008 0.00142 0.00004 0.00147 2.16380 A7 1.91100 -0.00007 -0.00089 -0.00001 -0.00089 1.91011 A8 1.91100 -0.00007 -0.00089 -0.00001 -0.00089 1.91011 A9 2.16233 0.00008 0.00142 0.00004 0.00147 2.16380 A10 1.48867 0.00027 0.00239 -0.00003 0.00236 1.49104 A11 1.93697 -0.00008 -0.00092 -0.00001 -0.00092 1.93604 A12 1.93697 -0.00008 -0.00092 -0.00001 -0.00092 1.93604 A13 1.65292 -0.00027 -0.00239 0.00003 -0.00236 1.65055 A14 1.65292 -0.00027 -0.00239 0.00003 -0.00236 1.65055 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93178 0.00002 -0.00012 -0.00002 -0.00015 1.93164 D3 -1.90290 -0.00002 0.00014 0.00002 0.00016 -1.90274 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93178 -0.00002 0.00012 0.00002 0.00015 -1.93164 D6 1.90290 0.00002 -0.00014 -0.00002 -0.00016 1.90274 D7 -1.90290 -0.00002 0.00014 0.00002 0.00016 -1.90274 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.93178 0.00002 -0.00012 -0.00002 -0.00015 1.93164 D10 1.90290 0.00002 -0.00014 -0.00002 -0.00016 1.90274 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93178 -0.00002 0.00012 0.00002 0.00015 -1.93164 Item Value Threshold Converged? Maximum Force 0.000274 0.000015 NO RMS Force 0.000107 0.000010 NO Maximum Displacement 0.006364 0.000060 NO RMS Displacement 0.002640 0.000040 NO Predicted change in Energy=-1.248128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778882 0.000000 -0.017196 2 13 0 -1.778882 0.000000 0.017196 3 17 0 -2.785275 0.000000 -1.916853 4 17 0 0.000000 1.642450 0.000000 5 17 0 0.000000 -1.642450 0.000000 6 35 0 -2.894022 0.000000 2.068211 7 35 0 2.894022 0.000000 -2.068211 8 17 0 2.785275 0.000000 1.916853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557930 0.000000 3 Cl 4.943705 2.180224 0.000000 4 Cl 2.421231 2.421231 3.758953 0.000000 5 Cl 2.421231 2.421231 3.758953 3.284900 0.000000 6 Br 5.117124 2.334566 3.986548 3.917972 3.917972 7 Br 2.334566 5.117124 5.681313 3.917972 3.917972 8 Cl 2.180224 4.943705 6.762272 3.758953 3.758953 6 7 8 6 Br 0.000000 7 Br 7.114172 0.000000 8 Cl 5.681313 3.986548 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778965 0.000000 2 13 0 0.000000 -1.778965 0.000000 3 17 0 -1.943688 -2.766615 0.000000 4 17 0 0.000000 0.000000 1.642450 5 17 0 0.000000 0.000000 -1.642450 6 35 0 2.040139 -2.913879 0.000000 7 35 0 -2.040139 2.913879 0.000000 8 17 0 1.943688 2.766615 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762259 0.2047992 0.1703105 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8252206489 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= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000145 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4728773962 A.U. after 8 cycles NFock= 8 Conv=0.74D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. 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 -0.000006206 0.000000000 -0.000007824 2 13 0.000006206 0.000000000 0.000007824 3 17 -0.000003247 0.000000000 -0.000007421 4 17 0.000000000 0.000004018 0.000000000 5 17 0.000000000 -0.000004018 0.000000000 6 35 -0.000001638 0.000000000 0.000000215 7 35 0.000001638 0.000000000 -0.000000215 8 17 0.000003247 0.000000000 0.000007421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007824 RMS 0.000003918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007897 RMS 0.000002509 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= -1.80D-06 DEPred=-1.25D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-03 DXNew= 2.4000D+00 1.7838D-02 Trust test= 1.44D+00 RLast= 5.95D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05087 0.06900 0.08882 0.10119 0.11665 Eigenvalues --- 0.12340 0.16778 0.17088 0.17122 0.17383 Eigenvalues --- 0.17383 0.17461 0.17461 0.20591 0.20786 Eigenvalues --- 2.58052 2.60376 2.84172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04362 -0.06399 0.02828 -0.00607 -0.00184 Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 7.78D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57546 0.00000 -0.00002 0.00003 0.00001 4.57547 R2 4.57546 0.00000 -0.00002 0.00003 0.00001 4.57547 R3 4.41169 0.00000 0.00002 -0.00001 0.00001 4.41170 R4 4.12003 0.00001 0.00002 0.00003 0.00005 4.12008 R5 4.12003 0.00001 0.00002 0.00003 0.00005 4.12008 R6 4.57546 0.00000 -0.00002 0.00003 0.00001 4.57547 R7 4.57546 0.00000 -0.00002 0.00003 0.00001 4.57547 R8 4.41169 0.00000 0.00002 -0.00001 0.00001 4.41170 A1 1.49104 0.00000 0.00004 0.00000 0.00004 1.49107 A2 1.93604 0.00000 0.00000 0.00001 0.00000 1.93605 A3 1.91011 0.00000 0.00000 -0.00001 0.00000 1.91010 A4 1.93604 0.00000 0.00000 0.00001 0.00000 1.93605 A5 1.91011 0.00000 0.00000 -0.00001 0.00000 1.91010 A6 2.16380 0.00000 -0.00002 0.00000 -0.00002 2.16378 A7 1.91011 0.00000 0.00000 -0.00001 0.00000 1.91010 A8 1.91011 0.00000 0.00000 -0.00001 0.00000 1.91010 A9 2.16380 0.00000 -0.00002 0.00000 -0.00002 2.16378 A10 1.49104 0.00000 0.00004 0.00000 0.00004 1.49107 A11 1.93604 0.00000 0.00000 0.00001 0.00000 1.93605 A12 1.93604 0.00000 0.00000 0.00001 0.00000 1.93605 A13 1.65055 0.00000 -0.00004 0.00000 -0.00004 1.65052 A14 1.65055 0.00000 -0.00004 0.00000 -0.00004 1.65052 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93164 0.00000 0.00001 0.00000 0.00002 1.93166 D3 -1.90274 0.00000 -0.00001 0.00001 -0.00001 -1.90274 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93164 0.00000 -0.00001 0.00000 -0.00002 -1.93166 D6 1.90274 0.00000 0.00001 -0.00001 0.00001 1.90274 D7 -1.90274 0.00000 -0.00001 0.00001 -0.00001 -1.90274 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.93164 0.00000 0.00001 0.00000 0.00002 1.93166 D10 1.90274 0.00000 0.00001 -0.00001 0.00001 1.90274 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93164 0.00000 -0.00001 0.00000 -0.00002 -1.93166 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000064 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-7.757585D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778856 0.000000 -0.017205 2 13 0 -1.778856 0.000000 0.017205 3 17 0 -2.785274 0.000000 -1.916862 4 17 0 0.000000 1.642484 0.000000 5 17 0 0.000000 -1.642484 0.000000 6 35 0 -2.894021 0.000000 2.068213 7 35 0 2.894021 0.000000 -2.068213 8 17 0 2.785274 0.000000 1.916862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557879 0.000000 3 Cl 4.943681 2.180251 0.000000 4 Cl 2.421235 2.421235 3.758971 0.000000 5 Cl 2.421235 2.421235 3.758971 3.284968 0.000000 6 Br 5.117103 2.334571 3.986558 3.917986 3.917986 7 Br 2.334571 5.117103 5.681311 3.917986 3.917986 8 Cl 2.180251 4.943681 6.762281 3.758971 3.758971 6 7 8 6 Br 0.000000 7 Br 7.114172 0.000000 8 Cl 5.681311 3.986558 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778939 0.000000 2 13 0 0.000000 -1.778939 0.000000 3 17 0 -1.943710 -2.766605 0.000000 4 17 0 0.000000 0.000000 1.642484 5 17 0 0.000000 0.000000 -1.642484 6 35 0 2.040126 -2.913888 0.000000 7 35 0 -2.040126 2.913888 0.000000 8 17 0 1.943710 2.766605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762194 0.2047990 0.1703107 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8246728435 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= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\Isomer3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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) = -90.4728773971 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 3.7537 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. 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 -0.000000365 0.000000000 -0.000002560 2 13 0.000000365 0.000000000 0.000002560 3 17 0.000000396 0.000000000 -0.000001312 4 17 0.000000000 -0.000000258 0.000000000 5 17 0.000000000 0.000000258 0.000000000 6 35 -0.000000665 0.000000000 -0.000000675 7 35 0.000000665 0.000000000 0.000000675 8 17 -0.000000396 0.000000000 0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000902 RMS 0.000000605 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= -9.26D-10 DEPred=-7.76D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.13D-04 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04811 0.06854 0.08882 0.10119 0.11095 Eigenvalues --- 0.12352 0.14844 0.17088 0.17384 0.17384 Eigenvalues --- 0.17461 0.17461 0.18381 0.20591 0.20786 Eigenvalues --- 2.58054 2.60374 2.84172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17248 -0.17459 0.00242 0.00012 -0.00044 Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R2 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R3 4.41170 0.00000 0.00000 0.00000 0.00000 4.41170 R4 4.12008 0.00000 0.00001 0.00000 0.00001 4.12008 R5 4.12008 0.00000 0.00001 0.00000 0.00001 4.12008 R6 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R7 4.57547 0.00000 0.00000 0.00000 0.00000 4.57547 R8 4.41170 0.00000 0.00000 0.00000 0.00000 4.41170 A1 1.49107 0.00000 0.00000 0.00000 0.00000 1.49107 A2 1.93605 0.00000 0.00000 0.00000 0.00001 1.93605 A3 1.91010 0.00000 0.00000 0.00000 -0.00001 1.91010 A4 1.93605 0.00000 0.00000 0.00000 0.00001 1.93605 A5 1.91010 0.00000 0.00000 0.00000 -0.00001 1.91010 A6 2.16378 0.00000 0.00000 0.00000 0.00000 2.16378 A7 1.91010 0.00000 0.00000 0.00000 -0.00001 1.91010 A8 1.91010 0.00000 0.00000 0.00000 -0.00001 1.91010 A9 2.16378 0.00000 0.00000 0.00000 0.00000 2.16378 A10 1.49107 0.00000 0.00000 0.00000 0.00000 1.49107 A11 1.93605 0.00000 0.00000 0.00000 0.00001 1.93605 A12 1.93605 0.00000 0.00000 0.00000 0.00001 1.93605 A13 1.65052 0.00000 0.00000 0.00000 0.00000 1.65052 A14 1.65052 0.00000 0.00000 0.00000 0.00000 1.65052 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93166 0.00000 0.00000 0.00001 0.00001 1.93166 D3 -1.90274 0.00000 0.00000 0.00001 0.00001 -1.90274 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93166 0.00000 0.00000 -0.00001 -0.00001 -1.93166 D6 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90274 D7 -1.90274 0.00000 0.00000 0.00001 0.00001 -1.90274 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.93166 0.00000 0.00000 0.00001 0.00001 1.93166 D10 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90274 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93166 0.00000 0.00000 -0.00001 -0.00001 -1.93166 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-4.319725D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.4212 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4212 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3346 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1803 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1803 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4212 -DE/DX = 0.0 ! ! R7 R(2,5) 2.4212 -DE/DX = 0.0 ! ! R8 R(2,6) 2.3346 -DE/DX = 0.0 ! ! A1 A(4,1,5) 85.4322 -DE/DX = 0.0 ! ! A2 A(4,1,7) 110.9274 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.4409 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.9274 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.4409 -DE/DX = 0.0 ! ! A6 A(7,1,8) 123.9756 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4409 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.4409 -DE/DX = 0.0 ! ! A9 A(3,2,6) 123.9756 -DE/DX = 0.0 ! ! A10 A(4,2,5) 85.4322 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.9274 -DE/DX = 0.0 ! ! A12 A(5,2,6) 110.9274 -DE/DX = 0.0 ! ! A13 A(1,4,2) 94.5678 -DE/DX = 0.0 ! ! A14 A(1,5,2) 94.5678 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 110.6757 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) -109.0191 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,5,2) -110.6757 -DE/DX = 0.0 ! ! D6 D(8,1,5,2) 109.0191 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -109.0191 -DE/DX = 0.0 ! ! D8 D(5,2,4,1) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,4,1) 110.6757 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) 109.0191 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,5,1) -110.6757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778856 0.000000 -0.017205 2 13 0 -1.778856 0.000000 0.017205 3 17 0 -2.785274 0.000000 -1.916862 4 17 0 0.000000 1.642484 0.000000 5 17 0 0.000000 -1.642484 0.000000 6 35 0 -2.894021 0.000000 2.068213 7 35 0 2.894021 0.000000 -2.068213 8 17 0 2.785274 0.000000 1.916862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557879 0.000000 3 Cl 4.943681 2.180251 0.000000 4 Cl 2.421235 2.421235 3.758971 0.000000 5 Cl 2.421235 2.421235 3.758971 3.284968 0.000000 6 Br 5.117103 2.334571 3.986558 3.917986 3.917986 7 Br 2.334571 5.117103 5.681311 3.917986 3.917986 8 Cl 2.180251 4.943681 6.762281 3.758971 3.758971 6 7 8 6 Br 0.000000 7 Br 7.114172 0.000000 8 Cl 5.681311 3.986558 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778939 0.000000 2 13 0 0.000000 -1.778939 0.000000 3 17 0 -1.943710 -2.766605 0.000000 4 17 0 0.000000 0.000000 1.642484 5 17 0 0.000000 0.000000 -1.642484 6 35 0 2.040126 -2.913888 0.000000 7 35 0 -2.040126 2.913888 0.000000 8 17 0 1.943710 2.766605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762194 0.2047990 0.1703107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.90654 -0.88167 -0.84362 -0.84186 -0.79852 Alpha occ. eigenvalues -- -0.79769 -0.52158 -0.49903 -0.46332 -0.43728 Alpha occ. eigenvalues -- -0.43465 -0.41837 -0.40350 -0.40311 -0.39931 Alpha occ. eigenvalues -- -0.38304 -0.36380 -0.35872 -0.35695 -0.35656 Alpha occ. eigenvalues -- -0.33766 -0.33436 -0.33430 -0.33308 Alpha virt. eigenvalues -- -0.12031 -0.09738 -0.06992 -0.01251 -0.01247 Alpha virt. eigenvalues -- -0.00660 0.01575 0.02841 0.13913 0.14944 Alpha virt. eigenvalues -- 0.16286 0.16761 0.18298 0.19929 0.48882 Alpha virt. eigenvalues -- 0.49012 0.49211 0.50388 0.53287 0.53411 Alpha virt. eigenvalues -- 0.60931 0.63976 0.68192 0.68585 0.70822 Alpha virt. eigenvalues -- 0.71326 0.73471 0.73756 0.75146 0.76617 Alpha virt. eigenvalues -- 0.80010 0.80111 3.53352 6.21047 6.74737 Alpha virt. eigenvalues -- 7.10212 7.99281 10.03875 18.74798 18.96113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.264456 -0.068019 -0.002930 0.121563 0.121563 -0.003559 2 Al -0.068019 1.264456 0.314909 0.121563 0.121563 0.351636 3 Cl -0.002930 0.314909 7.041850 -0.013095 -0.013095 -0.013943 4 Cl 0.121563 0.121563 -0.013095 7.206315 -0.043793 -0.014987 5 Cl 0.121563 0.121563 -0.013095 -0.043793 7.206315 -0.014987 6 Br -0.003559 0.351636 -0.013943 -0.014987 -0.014987 6.933029 7 Br 0.351636 -0.003559 0.000005 -0.014987 -0.014987 -0.000001 8 Cl 0.314909 -0.002930 0.000000 -0.013095 -0.013095 0.000005 7 8 1 Al 0.351636 0.314909 2 Al -0.003559 -0.002930 3 Cl 0.000005 0.000000 4 Cl -0.014987 -0.013095 5 Cl -0.014987 -0.013095 6 Br -0.000001 0.000005 7 Br 6.933029 -0.013943 8 Cl -0.013943 7.041850 Mulliken charges: 1 1 Al 0.900380 2 Al 0.900380 3 Cl -0.313701 4 Cl -0.349484 5 Cl -0.349484 6 Br -0.237195 7 Br -0.237195 8 Cl -0.313701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900380 2 Al 0.900380 3 Cl -0.313701 4 Cl -0.349484 5 Cl -0.349484 6 Br -0.237195 7 Br -0.237195 8 Cl -0.313701 Electronic spatial extent (au): = 1655.3710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.8338 YY= -113.5563 ZZ= -104.9377 XY= -3.3508 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3912 YY= -2.1137 ZZ= 6.5049 XY= -3.3508 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1487.1925 YYYY= -3429.8803 ZZZZ= -554.6454 XXXY= 128.6989 XXXZ= 0.0000 YYYX= 125.4935 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -874.1001 XXZZ= -338.6381 YYZZ= -615.5624 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 55.7030 N-N= 1.398246728435D+02 E-N=-4.584035374185D+02 KE= 3.285490079329D+01 Symmetry AG KE= 9.963001673754D+00 Symmetry BG KE= 6.322370156470D+00 Symmetry AU KE= 5.880279483673D+00 Symmetry BU KE= 1.068924947940D+01 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 3 optimisation||0,1|Al,1.7788561623,0. ,-0.0172053049|Al,-1.7788561644,0.,0.0172053049|Cl,-2.7852742796,0.,-1 .9168617524|Cl,-0.000000001,1.6424839936,0.|Cl,-0.000000001,-1.6424839 936,0.|Br,-2.8940205512,0.,2.0682128505|Br,2.8940205492,0.,-2.06821285 05|Cl,2.7852742775,0.,1.9168617524||Version=EM64W-G09RevD.01|State=1-A G|HF=-90.4728774|RMSD=3.588e-010|RMSF=8.911e-007|Dipole=0.,0.,0.|Quadr upole=-1.6198407,4.8362541,-3.2164134,0.,-2.5071799,0.|PG=C02H [C2(Cl1 .Cl1),SGH(Al2Br2Cl2)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 14:08:00 2014.