Entering Link 1 = C:\G09W\l1.exe PID= 1136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 16-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\abc08\Desktop\3rdyearlab\module2 part2\dissociation\alcl3. chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- alcl3 ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 0.03279 -1.03279 0. Cl -1.08721 0.90711 0. Cl -1.08721 -2.97268 0. Cl 2.27279 -1.03279 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) 2.24 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 0.032787 -1.032787 0.000000 2 17 0 -1.087213 0.907110 0.000000 3 17 0 -1.087213 -2.972684 0.000000 4 17 0 2.272787 -1.032787 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 Cl 2.240000 3.879794 3.879794 0.000000 Symmetry turned off by external request. Stoichiometry AlCl3 Framework group D3H[O(Al),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Rotational constants (GHZ): 1.9202091 1.9202091 0.9601045 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 274.8798449146 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5247464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1623.21435183 A.U. after 10 cycles Convg = 0.8872D-08 -V/T = 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56344-101.56343-101.56343 -56.19675 -9.47949 Alpha occ. eigenvalues -- -9.47949 -9.47948 -7.24072 -7.24071 -7.24070 Alpha occ. eigenvalues -- -7.23536 -7.23534 -7.23534 -7.23466 -7.23466 Alpha occ. eigenvalues -- -7.23466 -4.26927 -2.82628 -2.82099 -2.82098 Alpha occ. eigenvalues -- -0.83493 -0.82481 -0.82481 -0.46681 -0.40049 Alpha occ. eigenvalues -- -0.40049 -0.36281 -0.35040 -0.35040 -0.34567 Alpha occ. eigenvalues -- -0.34567 -0.33386 Alpha virt. eigenvalues -- -0.11200 -0.07892 0.02657 0.02657 0.07968 Alpha virt. eigenvalues -- 0.14492 0.15428 0.15428 0.33872 0.33872 Alpha virt. eigenvalues -- 0.35212 0.35214 0.35376 0.45072 0.45072 Alpha virt. eigenvalues -- 0.47048 0.47049 0.49880 0.51072 0.52372 Alpha virt. eigenvalues -- 0.55171 0.55171 0.57828 0.62040 0.62043 Alpha virt. eigenvalues -- 0.83531 0.85145 0.85145 0.85210 0.85255 Alpha virt. eigenvalues -- 0.85256 0.85564 0.87137 0.90995 0.90995 Alpha virt. eigenvalues -- 0.94933 0.94934 1.08470 1.17787 1.17788 Alpha virt. eigenvalues -- 2.02165 4.23418 4.23419 4.24234 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.223427 0.337707 0.337707 0.337713 2 Cl 0.337707 16.942592 -0.012905 -0.012906 3 Cl 0.337707 -0.012905 16.942592 -0.012906 4 Cl 0.337713 -0.012906 -0.012906 16.942569 Mulliken atomic charges: 1 1 Al 0.763446 2 Cl -0.254488 3 Cl -0.254488 4 Cl -0.254470 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.763446 2 Cl -0.254488 3 Cl -0.254488 4 Cl -0.254470 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1275.7285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6950 YY= -55.6951 ZZ= -47.1561 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8463 YY= -2.8464 ZZ= 5.6926 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.1440 YYY= 172.5635 ZZZ= 0.0000 XYY= 0.8414 XXY= 57.5211 XXZ= 0.0000 XZZ= -1.5460 YZZ= 48.7022 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.9997 YYYY= -995.7345 ZZZZ= -56.2194 XXXY= 8.4111 XXXZ= 0.0000 YYYX= -2.6067 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -272.3902 XXZZ= -118.3749 YYZZ= -168.6230 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5967 N-N= 2.748798449146D+02 E-N=-4.408445737135D+03 KE= 1.617548449435D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000055397 0.000000000 0.000000000 2 17 0.019565901 -0.033880813 0.000000000 3 17 0.019565901 0.033880813 0.000000000 4 17 -0.039076405 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039076405 RMS 0.019554276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039124595 RMS 0.025602549 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 0.17088 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 0.00902 ITU= 0 Eigenvalues --- 0.00902 0.17088 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.35943921D-02 EMin= 9.01551703D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.11338933 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03912 0.00000 -0.17328 -0.17328 4.05971 R2 4.23299 -0.03912 0.00000 -0.17328 -0.17328 4.05971 R3 4.23299 -0.03908 0.00000 -0.17306 -0.17306 4.05992 A1 2.09440 0.00001 0.00000 0.00004 0.00004 2.09443 A2 2.09440 -0.00001 0.00000 -0.00002 -0.00002 2.09438 A3 2.09440 -0.00001 0.00000 -0.00002 -0.00002 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.039125 0.000450 NO RMS Force 0.025603 0.000300 NO Maximum Displacement 0.173149 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-1.263193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.032741 -1.032787 0.000000 2 17 0 -1.041377 0.827721 0.000000 3 17 0 -1.041377 -2.893294 0.000000 4 17 0 2.181161 -1.032787 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.148306 0.000000 3 Cl 2.148306 3.721015 0.000000 4 Cl 2.148419 3.721053 3.721053 0.000000 Symmetry turned off by external request. Stoichiometry AlCl3 Framework group CS[SG(AlCl3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 2.0875790 2.0875218 1.0437752 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 286.6072193449 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5247464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1623.22983053 A.U. after 11 cycles Convg = 0.5157D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000015582 0.000000000 0.000000000 2 17 0.009505949 -0.016441152 0.000000000 3 17 0.009505949 0.016441152 0.000000000 4 17 -0.018996316 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018996316 RMS 0.009496532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018996316 RMS 0.012433885 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= -1.55D-02 DEPred=-1.26D-02 R= 1.23D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.23D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15265 R2 -0.01823 0.15265 R3 -0.01826 -0.01826 0.15259 A1 0.00006 0.00006 0.00006 0.25000 A2 -0.00003 -0.00003 -0.00003 0.00000 0.25000 A3 -0.00003 -0.00003 -0.00003 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00902 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.11614 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.14828703D-08 EMin= 9.01551703D-03 Quartic linear search produced a step of 0.67423. Iteration 1 RMS(Cart)= 0.07645059 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05971 -0.01899 -0.11683 0.00009 -0.11674 3.94297 R2 4.05971 -0.01899 -0.11683 0.00009 -0.11674 3.94297 R3 4.05992 -0.01900 -0.11668 -0.00019 -0.11687 3.94306 A1 2.09443 0.00003 0.00002 0.00018 0.00021 2.09464 A2 2.09438 -0.00002 -0.00001 -0.00009 -0.00010 2.09427 A3 2.09438 -0.00002 -0.00001 -0.00009 -0.00010 2.09427 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018996 0.000450 NO RMS Force 0.012434 0.000300 NO Maximum Displacement 0.117013 0.001800 NO RMS Displacement 0.076451 0.001200 NO Predicted change in Energy=-4.278299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.032665 -1.032787 0.000000 2 17 0 -1.010379 0.774332 0.000000 3 17 0 -1.010379 -2.839905 0.000000 4 17 0 2.119240 -1.032787 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.086532 0.000000 3 Cl 2.086532 3.614237 0.000000 4 Cl 2.086575 3.613889 3.613889 0.000000 Symmetry turned off by external request. Stoichiometry AlCl3 Framework group C2V[C2(AlCl),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 2.2133199 2.2127510 1.1065177 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 295.0956603974 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5247464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1623.23326565 A.U. after 11 cycles Convg = 0.4133D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000028300 0.000000000 0.000000000 2 17 -0.000151477 0.000225553 0.000000000 3 17 -0.000151477 -0.000225553 0.000000000 4 17 0.000274655 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274655 RMS 0.000136588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000274655 RMS 0.000179650 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= -3.44D-03 DEPred=-4.28D-03 R= 8.03D-01 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 8.4853D-01 6.0681D-01 Trust test= 8.03D-01 RLast= 2.02D-01 DXMaxT set to 6.07D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16894 R2 -0.00194 0.16894 R3 -0.00198 -0.00198 0.16885 A1 -0.00008 -0.00008 -0.00008 0.25000 A2 0.00004 0.00004 0.00004 0.00000 0.25000 A3 0.00004 0.00004 0.00004 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00902 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.16497 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.35285176D-08 EMin= 9.01551703D-03 Quartic linear search produced a step of -0.01240. Iteration 1 RMS(Cart)= 0.00096172 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94297 0.00027 0.00145 -0.00001 0.00144 3.94442 R2 3.94297 0.00027 0.00145 -0.00001 0.00144 3.94442 R3 3.94306 0.00027 0.00145 0.00001 0.00146 3.94452 A1 2.09464 -0.00005 0.00000 -0.00019 -0.00019 2.09445 A2 2.09427 0.00002 0.00000 0.00009 0.00010 2.09437 A3 2.09427 0.00002 0.00000 0.00009 0.00010 2.09437 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000180 0.000300 YES Maximum Displacement 0.001621 0.001800 YES RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-6.708201D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0865 -DE/DX = 0.0003 ! ! R2 R(1,3) 2.0865 -DE/DX = 0.0003 ! ! R3 R(1,4) 2.0866 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 120.0141 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9929 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9929 -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 0.032665 -1.032787 0.000000 2 17 0 -1.010379 0.774332 0.000000 3 17 0 -1.010379 -2.839905 0.000000 4 17 0 2.119240 -1.032787 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.086532 0.000000 3 Cl 2.086532 3.614237 0.000000 4 Cl 2.086575 3.613889 3.613889 0.000000 Symmetry turned off by external request. Stoichiometry AlCl3 Framework group C2V[C2(AlCl),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 2.2133199 2.2127510 1.1065177 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55796-101.55796-101.55795 -56.15723 -9.47658 Alpha occ. eigenvalues -- -9.47658 -9.47656 -7.23695 -7.23694 -7.23691 Alpha occ. eigenvalues -- -7.23266 -7.23264 -7.23263 -7.23181 -7.23181 Alpha occ. eigenvalues -- -7.23179 -4.23837 -2.79460 -2.79009 -2.79009 Alpha occ. eigenvalues -- -0.84836 -0.83212 -0.83211 -0.47237 -0.40835 Alpha occ. eigenvalues -- -0.40833 -0.37330 -0.35653 -0.35653 -0.35025 Alpha occ. eigenvalues -- -0.35023 -0.33325 Alpha virt. eigenvalues -- -0.06535 -0.05429 0.05256 0.05257 0.09237 Alpha virt. eigenvalues -- 0.14345 0.17349 0.17350 0.32915 0.32915 Alpha virt. eigenvalues -- 0.34545 0.36461 0.36461 0.44032 0.44032 Alpha virt. eigenvalues -- 0.45513 0.45515 0.51242 0.53156 0.53587 Alpha virt. eigenvalues -- 0.57009 0.60875 0.60876 0.62592 0.62593 Alpha virt. eigenvalues -- 0.83307 0.84800 0.84801 0.84884 0.85050 Alpha virt. eigenvalues -- 0.85052 0.85973 0.89030 0.95723 0.95726 Alpha virt. eigenvalues -- 1.01257 1.01262 1.16177 1.28017 1.28022 Alpha virt. eigenvalues -- 2.05930 4.23550 4.24414 4.24415 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257934 0.389005 0.389005 0.388999 2 Cl 0.389005 16.842634 -0.019973 -0.019994 3 Cl 0.389005 -0.019973 16.842634 -0.019994 4 Cl 0.388999 -0.019994 -0.019994 16.842702 Mulliken atomic charges: 1 1 Al 0.575057 2 Cl -0.191672 3 Cl -0.191672 4 Cl -0.191712 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.575057 2 Cl -0.191672 3 Cl -0.191672 4 Cl -0.191712 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1151.6328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.0000 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8250 YY= -53.8248 ZZ= -46.6202 XY= 0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4017 YY= -2.4015 ZZ= 4.8031 XY= 0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9796 YYY= 166.7688 ZZZ= 0.0000 XYY= -0.0819 XXY= 55.5898 XXZ= 0.0000 XZZ= -1.5295 YZZ= 48.1488 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.6287 YYYY= -899.6461 ZZZZ= -54.7376 XXXY= 7.2084 XXXZ= 0.0000 YYYX= 0.2518 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -242.4021 XXZZ= -103.7932 YYZZ= -153.4911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5796 N-N= 2.950956603974D+02 E-N=-4.449671451251D+03 KE= 1.618093790681D+03 1|1|UNPC-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|Al1Cl3|ABC08|16-Oct-2012|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||alcl3||0,1|Al,0.032665 091,-1.03278687,-0.0000000008|Cl,-1.0103787695,0.7743316478,0.00000000 03|Cl,-1.0103787694,-2.8399053878,0.0000000003|Cl,2.1192399879,-1.0327 8687,0.0000000003||Version=EM64W-G09RevC.01|HF=-1623.2332656|RMSD=4.13 3e-009|RMSF=1.366e-004|Dipole=-0.0003427,0.,0.|Quadrupole=-1.7855803,- 1.7854376,3.5710179,0.0006688,0.,0.|PG=C02V [C2(Al1Cl1),SGV(Cl2)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 15:21:41 2012.