Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 664. 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 01-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl2Br_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; -------------------- AlCl2Br optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.59016 0.31148 0. Cl -1.71016 -1.62842 0. Cl 1.64984 0.31148 0. Br -1.78516 2.38128 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.590164 0.311475 0.000000 2 17 0 -1.710164 -1.628422 0.000000 3 17 0 1.649836 0.311475 0.000000 4 35 0 -1.785164 2.381276 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.879794 0.000000 4 Br 2.390000 4.010399 4.010399 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.555732 2 17 0 0.000000 1.939897 -1.675732 3 17 0 0.000000 -1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202090 1.0767653 0.6899006 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 34.1862337429 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 6.08D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1026308. 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) = -45.2165335474 A.U. after 12 cycles NFock= 12 Conv=0.94D-09 -V/T= 3.7704 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.83896 -0.82935 -0.79204 -0.47124 -0.40615 Alpha occ. eigenvalues -- -0.39897 -0.36890 -0.35143 -0.34993 -0.34824 Alpha occ. eigenvalues -- -0.33407 -0.32799 Alpha virt. eigenvalues -- -0.12798 -0.09661 0.01606 0.01786 0.16102 Alpha virt. eigenvalues -- 0.16532 0.18063 0.49610 0.49639 0.52848 Alpha virt. eigenvalues -- 0.64963 0.68699 0.70663 0.71864 0.72015 Alpha virt. eigenvalues -- 0.73202 3.30310 6.91793 6.98193 18.48560 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.218953 0.271760 0.271760 0.307947 2 Cl 0.271760 7.089443 -0.011567 -0.014710 3 Cl 0.271760 -0.011567 7.089443 -0.014710 4 Br 0.307947 -0.014710 -0.014710 6.981202 Mulliken charges: 1 1 Al 0.929581 2 Cl -0.334926 3 Cl -0.334926 4 Br -0.259728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.929581 2 Cl -0.334926 3 Cl -0.334926 4 Br -0.259728 Electronic spatial extent (au): = 539.2378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5203 Tot= 0.5203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7423 YY= -59.7733 ZZ= -58.3188 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5358 YY= -4.4951 ZZ= -3.0406 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.2329 XYY= 0.0000 XXY= 0.0000 XXZ= 16.0835 XZZ= 0.0000 YZZ= 0.0000 YYZ= 31.7446 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.2787 YYYY= -646.6055 ZZZZ= -821.7722 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.2009 XXZZ= -147.5919 YYZZ= -260.8350 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.418623374291D+01 E-N=-1.582013333448D+02 KE= 1.632137278549D+01 Symmetry A1 KE= 6.027415795356D+00 Symmetry A2 KE= 1.743247027431D+00 Symmetry B1 KE= 2.803999630308D+00 Symmetry B2 KE= 5.746710332395D+00 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. 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 0.001599280 -0.002770034 0.000000000 2 17 0.007899803 0.012936137 0.000000000 3 17 -0.015152925 -0.000373362 0.000000000 4 35 0.005653842 -0.009792741 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015152925 RMS 0.007056885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015152925 RMS 0.009171004 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.08882 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-4.00977640D-03 EMin= 3.72915815D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06477665 RMS(Int)= 0.00004043 Iteration 2 RMS(Cart)= 0.00007476 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01515 0.00000 -0.08664 -0.08664 4.14634 R2 4.23299 -0.01515 0.00000 -0.08664 -0.08664 4.14634 R3 4.51645 -0.01131 0.00000 -0.12181 -0.12181 4.39463 A1 2.09440 -0.00105 0.00000 -0.00415 -0.00415 2.09025 A2 2.09440 0.00053 0.00000 0.00207 0.00207 2.09647 A3 2.09440 0.00053 0.00000 0.00207 0.00207 2.09647 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015153 0.000015 NO RMS Force 0.009171 0.000010 NO Maximum Displacement 0.094655 0.000060 NO RMS Displacement 0.064782 0.000040 NO Predicted change in Energy=-2.064792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.593475 0.317210 0.000000 2 17 0 -1.686606 -1.585251 0.000000 3 17 0 1.600670 0.312659 0.000000 4 35 0 -1.756245 2.331187 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.194150 0.000000 3 Cl 2.194150 3.795820 0.000000 4 Br 2.325541 3.917057 3.917057 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.536091 2 17 0 0.000000 1.897910 -1.637104 3 17 0 0.000000 -1.897910 -1.637104 4 35 0 0.000000 0.000000 1.789450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061090 1.1304829 0.7230370 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 34.9784483553 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.79D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1026308. 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) = -45.2188365040 A.U. after 11 cycles NFock= 11 Conv=0.60D-09 -V/T= 3.7602 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. 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 0.002970263 -0.005144647 0.000000000 2 17 0.002443797 0.003510858 0.000000000 3 17 -0.004262391 -0.000360962 0.000000000 4 35 -0.001151670 0.001994751 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005144647 RMS 0.002536266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004261633 RMS 0.002484115 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.30D-03 DEPred=-2.06D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1856D-01 Trust test= 1.12D+00 RLast= 1.73D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14798 R2 -0.02289 0.14798 R3 0.00063 0.00063 0.11098 A1 -0.00385 -0.00385 -0.00276 0.24972 A2 0.00193 0.00193 0.00138 0.00014 0.24993 A3 0.00193 0.00193 0.00138 0.00014 -0.00007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24993 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11086 0.12477 0.17088 0.25000 Eigenvalues --- 0.25003 RFO step: Lambda=-2.89210764D-04 EMin= 3.72915815D-03 Quartic linear search produced a step of 0.11615. Iteration 1 RMS(Cart)= 0.01905367 RMS(Int)= 0.00001916 Iteration 2 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.71D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14634 -0.00426 -0.01006 -0.02307 -0.03314 4.11320 R2 4.14634 -0.00426 -0.01006 -0.02307 -0.03314 4.11320 R3 4.39463 0.00230 -0.01415 0.03693 0.02278 4.41742 A1 2.09025 -0.00102 -0.00048 -0.00435 -0.00483 2.08542 A2 2.09647 0.00051 0.00024 0.00217 0.00242 2.09888 A3 2.09647 0.00051 0.00024 0.00217 0.00242 2.09888 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004262 0.000015 NO RMS Force 0.002484 0.000010 NO Maximum Displacement 0.029989 0.000060 NO RMS Displacement 0.019037 0.000040 NO Predicted change in Energy=-1.741413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.590904 0.312758 0.000000 2 17 0 -1.670737 -1.577113 0.000000 3 17 0 1.585688 0.302985 0.000000 4 35 0 -1.759702 2.337176 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.176614 0.000000 3 Cl 2.176614 3.760196 0.000000 4 Br 2.337597 3.915299 3.915299 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.543001 2 17 0 0.000000 1.880098 -1.639760 3 17 0 0.000000 -1.880098 -1.639760 4 35 0 0.000000 0.000000 1.794596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443012 1.1247951 0.7255759 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1060723456 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.73D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1026308. 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) = -45.2189920323 A.U. after 11 cycles NFock= 11 Conv=0.13D-09 -V/T= 3.7584 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. 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 -0.000478126 0.000828138 0.000000000 2 17 -0.000131817 -0.000379722 0.000000000 3 17 0.000394757 -0.000075704 0.000000000 4 35 0.000215186 -0.000372712 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828138 RMS 0.000344331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430371 RMS 0.000282606 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-04 DEPred=-1.74D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 8.4853D-01 1.5733D-01 Trust test= 8.93D-01 RLast= 5.24D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15546 R2 -0.01541 0.15546 R3 -0.00275 -0.00275 0.11130 A1 -0.00645 -0.00645 -0.00216 0.24861 A2 0.00323 0.00323 0.00108 0.00069 0.24965 A3 0.00323 0.00323 0.00108 0.00069 -0.00035 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24965 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11066 0.13951 0.17088 0.24910 Eigenvalues --- 0.25000 RFO step: Lambda=-7.97283490D-07 EMin= 3.72915815D-03 Quartic linear search produced a step of -0.08949. Iteration 1 RMS(Cart)= 0.00131306 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11320 0.00040 0.00297 -0.00034 0.00263 4.11583 R2 4.11320 0.00040 0.00297 -0.00034 0.00263 4.11583 R3 4.41742 -0.00043 -0.00204 -0.00166 -0.00370 4.41372 A1 2.08542 -0.00020 0.00043 -0.00115 -0.00072 2.08470 A2 2.09888 0.00010 -0.00022 0.00058 0.00036 2.09924 A3 2.09888 0.00010 -0.00022 0.00058 0.00036 2.09924 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000430 0.000015 NO RMS Force 0.000283 0.000010 NO Maximum Displacement 0.001928 0.000060 NO RMS Displacement 0.001313 0.000040 NO Predicted change in Energy=-1.981013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.591493 0.313778 0.000000 2 17 0 -1.671337 -1.577689 0.000000 3 17 0 1.586487 0.303216 0.000000 4 35 0 -1.759313 2.336501 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.178006 0.000000 3 Cl 2.178006 3.761811 0.000000 4 Br 2.335639 3.915179 3.915179 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.541594 2 17 0 0.000000 1.880906 -1.639731 3 17 0 0.000000 -1.880906 -1.639731 4 35 0 0.000000 0.000000 1.794045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0425457 1.1253042 0.7255663 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1009765173 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.74D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1026308. 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) = -45.2189941533 A.U. after 8 cycles NFock= 8 Conv=0.61D-10 -V/T= 3.7585 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. 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 -0.000076580 0.000132640 0.000000000 2 17 0.000051468 -0.000056110 0.000000000 3 17 0.000022859 -0.000072628 0.000000000 4 35 0.000002253 -0.000003902 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132640 RMS 0.000054062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198976 RMS 0.000092955 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.12D-06 DEPred=-1.98D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-03 DXNew= 8.4853D-01 1.5956D-02 Trust test= 1.07D+00 RLast= 5.32D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15620 R2 -0.01468 0.15620 R3 -0.00379 -0.00379 0.11676 A1 0.01333 0.01333 -0.02402 0.23427 A2 -0.00666 -0.00666 0.01201 0.00787 0.24607 A3 -0.00666 -0.00666 0.01201 0.00787 -0.00393 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24607 D1 0.00000 0.00373 ITU= 1 1 1 0 Eigenvalues --- 0.00373 0.10936 0.13580 0.17088 0.23953 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.32706058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09993 -0.09993 Iteration 1 RMS(Cart)= 0.00074753 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.45D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11583 0.00002 0.00026 0.00003 0.00029 4.11612 R2 4.11583 0.00002 0.00026 0.00003 0.00029 4.11612 R3 4.41372 0.00000 -0.00037 0.00006 -0.00031 4.41341 A1 2.08470 -0.00020 -0.00007 -0.00087 -0.00095 2.08375 A2 2.09924 0.00010 0.00004 0.00044 0.00047 2.09972 A3 2.09924 0.00010 0.00004 0.00044 0.00047 2.09972 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000199 0.000015 NO RMS Force 0.000093 0.000010 NO Maximum Displacement 0.001090 0.000060 NO RMS Displacement 0.000748 0.000040 NO Predicted change in Energy=-1.485926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.591755 0.314232 0.000000 2 17 0 -1.670780 -1.577879 0.000000 3 17 0 1.586373 0.302640 0.000000 4 35 0 -1.759493 2.336812 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.178159 0.000000 3 Cl 2.178159 3.761036 0.000000 4 Br 2.335475 3.915696 3.915696 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.541123 2 17 0 0.000000 1.880518 -1.640226 3 17 0 0.000000 -1.880518 -1.640226 4 35 0 0.000000 0.000000 1.794351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0433875 1.1248375 0.7254784 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1002661286 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.74D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1026308. 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) = -45.2189943878 A.U. after 7 cycles NFock= 7 Conv=0.44D-09 -V/T= 3.7585 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. 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 -0.000024552 0.000042525 0.000000000 2 17 0.000047333 -0.000013010 0.000000000 3 17 -0.000012400 -0.000047497 0.000000000 4 35 -0.000010382 0.000017982 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047497 RMS 0.000025268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130514 RMS 0.000061269 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.34D-07 DEPred=-1.49D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.27D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16327 R2 -0.00761 0.16327 R3 -0.01326 -0.01326 0.13180 A1 0.00973 0.00973 -0.01656 0.13919 A2 -0.00487 -0.00487 0.00828 0.05541 0.22230 A3 -0.00487 -0.00487 0.00828 0.05541 -0.02770 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22230 D1 0.00000 0.00373 ITU= 0 1 1 1 0 Eigenvalues --- 0.00373 0.07514 0.12324 0.17088 0.17286 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.91457166D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.90549 -2.09631 0.19082 Iteration 1 RMS(Cart)= 0.00146762 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.25D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11612 -0.00001 0.00005 -0.00006 -0.00001 4.11611 R2 4.11612 -0.00001 0.00005 -0.00006 -0.00001 4.11611 R3 4.41341 0.00002 0.00011 -0.00011 0.00000 4.41341 A1 2.08375 -0.00013 -0.00167 -0.00002 -0.00168 2.08207 A2 2.09972 0.00007 0.00083 0.00001 0.00084 2.10056 A3 2.09972 0.00007 0.00083 0.00001 0.00084 2.10056 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000131 0.000015 NO RMS Force 0.000061 0.000010 NO Maximum Displacement 0.002269 0.000060 NO RMS Displacement 0.001468 0.000040 NO Predicted change in Energy=-1.511150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.592150 0.314915 0.000000 2 17 0 -1.669580 -1.578096 0.000000 3 17 0 1.585961 0.301491 0.000000 4 35 0 -1.759888 2.337496 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.178152 0.000000 3 Cl 2.178152 3.759174 0.000000 4 Br 2.335476 3.916634 3.916634 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.540470 2 17 0 0.000000 1.879587 -1.641150 3 17 0 0.000000 -1.879587 -1.641150 4 35 0 0.000000 0.000000 1.795006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0454123 1.1238926 0.7253400 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1005407862 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.73D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl2Br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1026308. 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) = -45.2189945527 A.U. after 7 cycles NFock= 7 Conv=0.74D-09 -V/T= 3.7585 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. 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 -0.000000010 0.000000018 0.000000000 2 17 -0.000000416 -0.000000535 0.000000000 3 17 0.000000672 0.000000093 0.000000000 4 35 -0.000000245 0.000000425 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000672 RMS 0.000000311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000671 RMS 0.000000422 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.65D-07 DEPred=-1.51D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.06D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15635 R2 -0.01452 0.15635 R3 0.00052 0.00052 0.12170 A1 0.00433 0.00433 -0.00793 0.13512 A2 -0.00216 -0.00216 0.00397 0.05744 0.22128 A3 -0.00216 -0.00216 0.00397 0.05744 -0.02872 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22128 D1 0.00000 0.00373 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00373 0.07480 0.12371 0.14270 0.17088 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94421 0.15904 -0.11318 0.00994 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11611 0.00000 0.00000 0.00000 0.00000 4.11612 R2 4.11611 0.00000 0.00000 0.00000 0.00000 4.11612 R3 4.41341 0.00000 0.00000 0.00000 0.00000 4.41341 A1 2.08207 0.00000 0.00000 0.00000 0.00000 2.08207 A2 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A3 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-4.787363D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1782 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1782 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3355 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2938 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.3531 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.3531 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.592150 0.314915 0.000000 2 17 0 -1.669580 -1.578096 0.000000 3 17 0 1.585961 0.301491 0.000000 4 35 0 -1.759888 2.337496 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.178152 0.000000 3 Cl 2.178152 3.759174 0.000000 4 Br 2.335476 3.916634 3.916634 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.540470 2 17 0 0.000000 1.879587 -1.641150 3 17 0 0.000000 -1.879587 -1.641150 4 35 0 0.000000 0.000000 1.795006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0454123 1.1238926 0.7253400 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.84709 -0.83508 -0.79578 -0.47425 -0.41049 Alpha occ. eigenvalues -- -0.40355 -0.37459 -0.35441 -0.35298 -0.35073 Alpha occ. eigenvalues -- -0.33574 -0.32885 Alpha virt. eigenvalues -- -0.11196 -0.08947 0.02595 0.03088 0.15922 Alpha virt. eigenvalues -- 0.16994 0.18777 0.48721 0.49724 0.52954 Alpha virt. eigenvalues -- 0.64958 0.66793 0.70657 0.72099 0.72784 Alpha virt. eigenvalues -- 0.73510 3.39652 7.16960 7.19523 18.60656 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.190302 0.284520 0.284520 0.322957 2 Cl 0.284520 7.078851 -0.015321 -0.017657 3 Cl 0.284520 -0.015321 7.078851 -0.017657 4 Br 0.322957 -0.017657 -0.017657 6.969271 Mulliken charges: 1 1 Al 0.917701 2 Cl -0.330393 3 Cl -0.330393 4 Br -0.256914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.917701 2 Cl -0.330393 3 Cl -0.330393 4 Br -0.256914 Electronic spatial extent (au): = 517.3597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5205 Tot= 0.5205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5450 YY= -59.1396 ZZ= -57.9582 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3360 YY= -4.2587 ZZ= -3.0773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 62.1526 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6620 XZZ= 0.0000 YZZ= 0.0000 YYZ= 30.5275 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6044 YYYY= -610.2609 ZZZZ= -788.8942 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.1018 XXZZ= -141.9038 YYZZ= -248.1627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.510054078623D+01 E-N=-1.599977592898D+02 KE= 1.639278384876D+01 Symmetry A1 KE= 6.073105803359D+00 Symmetry A2 KE= 1.745553624936D+00 Symmetry B1 KE= 2.792633161192D+00 Symmetry B2 KE= 5.781491259270D+00 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|LANL2DZ|Al1Br1Cl2|CKL211|01 -Mar-2014|0||# opt=tight b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||AlCl2Br optimisation||0,1|Al,-0.5921496637,0.3149147924 ,0.|Cl,-1.6695795499,-1.5780963165,0.|Cl,1.5859609893,0.3014909096,0.| Br,-1.7598875217,2.3374960713,0.||Version=EM64W-G09RevD.01|State=1-A1| HF=-45.2189946|RMSD=7.386e-010|RMSF=3.110e-007|Dipole=-0.102397,0.1773 567,0.|Quadrupole=-2.9466436,-2.507462,5.4541056,-0.3803425,0.,0.|PG=C 02V [C2(Al1Br1),SGV(Cl2)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 01 17:17:33 2014.