Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/323255/Gau-12312.inp" -scrdir="/scratch/webmo-13362/323255/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12313. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 29-Dec-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- AlCl5 EAS electrophile ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 5 B5 1 A4 2 D3 0 Variables: B1 2.1164 B2 2.09837 B3 2.09837 B4 2.61115 B5 2.05718 A1 118.9423 A2 118.9423 A3 83.57019 A4 113.58784 D1 159.60508 D2 -100.19746 D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1164 estimate D2E/DX2 ! ! R2 R(1,3) 2.0984 estimate D2E/DX2 ! ! R3 R(1,4) 2.0984 estimate D2E/DX2 ! ! R4 R(1,5) 2.6111 estimate D2E/DX2 ! ! R5 R(5,6) 2.0572 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.9423 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.9423 estimate D2E/DX2 ! ! A3 A(2,1,5) 83.5702 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.9221 estimate D2E/DX2 ! ! A5 A(3,1,5) 102.0139 estimate D2E/DX2 ! ! A6 A(4,1,5) 102.0139 estimate D2E/DX2 ! ! A7 A(1,5,6) 113.5878 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 61.7113 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -61.7113 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.116398 3 17 0 1.836296 0.000000 -1.015460 4 17 0 -1.721184 -0.639929 -1.015460 5 17 0 -0.459373 2.553737 0.292412 6 17 0 -0.641573 3.566620 -1.488844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.116398 0.000000 3 Cl 2.098366 3.630498 0.000000 4 Cl 2.098366 3.630498 3.614578 0.000000 5 Cl 2.611150 3.171675 3.674534 3.674534 0.000000 6 Cl 3.917787 5.111767 4.368605 4.368605 2.057183 6 6 Cl 0.000000 Stoichiometry AlCl5 Framework group CS[SG(AlCl3),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.980681 0.091953 0.000000 2 17 0 -1.199197 2.197040 0.000000 3 17 0 -1.199197 -0.951646 1.807289 4 17 0 -1.199197 -0.951646 -1.807289 5 17 0 1.569986 0.650706 0.000000 6 17 0 2.777539 -1.014772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0325225 0.6451346 0.6193702 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 673.6506422913 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.34D-02 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32430518. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2543.58882821 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.66131-101.63709-101.55338-101.54475-101.54475 Alpha occ. eigenvalues -- -56.15070 -9.57663 -9.55214 -9.47178 -9.46335 Alpha occ. eigenvalues -- -9.46335 -7.34314 -7.33039 -7.32825 -7.32026 Alpha occ. eigenvalues -- -7.30414 -7.30394 -7.23189 -7.22819 -7.22698 Alpha occ. eigenvalues -- -7.22370 -7.22368 -7.21931 -7.21928 -7.21876 Alpha occ. eigenvalues -- -7.21876 -4.22987 -2.78580 -2.78202 -2.78180 Alpha occ. eigenvalues -- -0.97751 -0.84150 -0.82545 -0.82180 -0.81930 Alpha occ. eigenvalues -- -0.52607 -0.48094 -0.45062 -0.44450 -0.39991 Alpha occ. eigenvalues -- -0.39667 -0.37194 -0.35740 -0.34967 -0.34822 Alpha occ. eigenvalues -- -0.34593 -0.34255 -0.33604 -0.32388 Alpha virt. eigenvalues -- -0.18642 -0.03687 -0.01401 0.05722 0.05892 Alpha virt. eigenvalues -- 0.09736 0.14301 0.17645 0.17839 0.31763 Alpha virt. eigenvalues -- 0.32397 0.33108 0.33700 0.34239 0.34747 Alpha virt. eigenvalues -- 0.36707 0.38831 0.41218 0.43501 0.44667 Alpha virt. eigenvalues -- 0.44847 0.46577 0.48000 0.49380 0.50959 Alpha virt. eigenvalues -- 0.51867 0.53926 0.54623 0.57919 0.62951 Alpha virt. eigenvalues -- 0.63190 0.64626 0.65931 0.68751 0.70587 Alpha virt. eigenvalues -- 0.71862 0.73959 0.78826 0.80284 0.80729 Alpha virt. eigenvalues -- 0.84316 0.85335 0.85624 0.86098 0.86112 Alpha virt. eigenvalues -- 0.86279 0.87651 0.89287 0.89366 0.90769 Alpha virt. eigenvalues -- 0.94544 0.95536 0.96283 1.02100 1.02708 Alpha virt. eigenvalues -- 1.18614 1.22896 1.27842 1.28711 2.06926 Alpha virt. eigenvalues -- 4.11495 4.18223 4.25473 4.26052 4.29172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.240247 0.355364 0.395140 0.395140 0.053937 -0.004102 2 Cl 0.355364 16.909002 -0.018906 -0.018906 -0.007304 0.001173 3 Cl 0.395140 -0.018906 16.869618 -0.020170 -0.012986 0.000395 4 Cl 0.395140 -0.018906 -0.020170 16.869618 -0.012986 0.000395 5 Cl 0.053937 -0.007304 -0.012986 -0.012986 16.916667 0.028540 6 Cl -0.004102 0.001173 0.000395 0.000395 0.028540 16.925401 Mulliken charges: 1 1 Al 0.564274 2 Cl -0.220423 3 Cl -0.213091 4 Cl -0.213091 5 Cl 0.034132 6 Cl 0.048199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.564274 2 Cl -0.220423 3 Cl -0.213091 4 Cl -0.213091 5 Cl 0.034132 6 Cl 0.048199 Electronic spatial extent (au): = 1982.3202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5324 Y= -0.0146 Z= 0.0000 Tot= 2.5324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.2697 YY= -77.7245 ZZ= -80.1145 XY= -1.6291 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7665 YY= -1.6883 ZZ= -4.0782 XY= -1.6291 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.5087 YYY= -6.7248 ZZZ= 0.0000 XYY= 14.9931 XXY= -6.9540 XXZ= 0.0000 XZZ= 8.7899 YZZ= 2.1331 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.7371 YYYY= -697.1310 ZZZZ= -591.1377 XXXY= 52.1902 XXXZ= 0.0000 YYYX= 74.8238 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -309.3778 XXZZ= -313.6495 YYZZ= -216.0052 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.8683 N-N= 6.736506422913D+02 E-N=-7.392815104949D+03 KE= 2.535723156066D+03 Symmetry A' KE= 1.918283838159D+03 Symmetry A" KE= 6.174393179063D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000006490 0.000036080 -0.000220450 2 17 0.000014437 -0.000080260 -0.000027550 3 17 -0.000106400 -0.000026159 0.000079478 4 17 0.000108846 0.000012560 0.000079478 5 17 -0.000005213 0.000028982 0.000060134 6 17 -0.000005180 0.000028797 0.000028911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220450 RMS 0.000074599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159083 RMS 0.000094624 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24067 R2 0.00000 0.25387 R3 0.00000 0.00000 0.25387 R4 0.00000 0.00000 0.00000 0.07363 R5 0.00000 0.00000 0.00000 0.00000 0.28786 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.25000 A7 0.00000 0.25000 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.07363 0.17279 0.18598 0.24067 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25387 Eigenvalues --- 0.25387 0.28786 RFO step: Lambda=-6.02080673D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00103590 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 8.36D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99941 -0.00001 0.00000 -0.00005 -0.00005 3.99936 R2 3.96534 -0.00014 0.00000 -0.00055 -0.00055 3.96479 R3 3.96534 -0.00014 0.00000 -0.00055 -0.00055 3.96479 R4 4.93436 0.00005 0.00000 0.00062 0.00062 4.93498 R5 3.88751 0.00002 0.00000 0.00006 0.00006 3.88758 A1 2.07593 -0.00009 0.00000 -0.00045 -0.00045 2.07549 A2 2.07593 -0.00009 0.00000 -0.00045 -0.00045 2.07549 A3 1.45858 0.00014 0.00000 0.00052 0.00052 1.45909 A4 2.07558 0.00000 0.00000 0.00017 0.00017 2.07576 A5 1.78048 0.00016 0.00000 0.00070 0.00070 1.78118 A6 1.78048 0.00016 0.00000 0.00070 0.00070 1.78118 A7 1.98248 -0.00001 0.00000 -0.00004 -0.00004 1.98244 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.07707 0.00006 0.00000 0.00037 0.00037 1.07744 D3 -1.07707 -0.00006 0.00000 -0.00037 -0.00037 -1.07744 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-3.010580D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1164 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0984 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.0984 -DE/DX = -0.0001 ! ! R4 R(1,5) 2.6111 -DE/DX = 0.0 ! ! R5 R(5,6) 2.0572 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9423 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 118.9423 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 83.5702 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 118.9221 -DE/DX = 0.0 ! ! A5 A(3,1,5) 102.0139 -DE/DX = 0.0002 ! ! A6 A(4,1,5) 102.0139 -DE/DX = 0.0002 ! ! A7 A(1,5,6) 113.5878 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 61.7113 -DE/DX = 0.0001 ! ! D3 D(4,1,5,6) -61.7113 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.116398 3 17 0 1.836296 0.000000 -1.015460 4 17 0 -1.721184 -0.639929 -1.015460 5 17 0 -0.459373 2.553737 0.292412 6 17 0 -0.641573 3.566620 -1.488844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.116398 0.000000 3 Cl 2.098366 3.630498 0.000000 4 Cl 2.098366 3.630498 3.614578 0.000000 5 Cl 2.611150 3.171675 3.674534 3.674534 0.000000 6 Cl 3.917787 5.111767 4.368605 4.368605 2.057183 6 6 Cl 0.000000 Stoichiometry AlCl5 Framework group CS[SG(AlCl3),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.980681 0.091953 0.000000 2 17 0 -1.199197 2.197040 0.000000 3 17 0 -1.199197 -0.951646 1.807289 4 17 0 -1.199197 -0.951646 -1.807289 5 17 0 1.569986 0.650706 0.000000 6 17 0 2.777539 -1.014772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0325225 0.6451346 0.6193702 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Al Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Cl,5,B5,1,A4,2,D3,0 Variables: B1=2.11639824 B2=2.09836625 B3=2.09836625 B4=2.61114977 B5=2.05718261 A1=118.942303 A2=118.942303 A3=83.57019485 A4=113.5878375 D1=159.605078 D2=-100.197461 D3=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Al1Cl5\BESSELMAN\29-Dec-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\AlCl5 EAS electrophi le\\0,1\Al,0.,0.,0.\Cl,0.,0.,2.116398241\Cl,1.8362959728,0.,-1.0154595 032\Cl,-1.721183865,-0.6399289045,-1.0154595032\Cl,-0.4593730571,2.553 7374188,0.292411887\Cl,-0.6415731343,3.5666204069,-1.4888437036\\Versi on=EM64L-G09RevD.01\State=1-A'\HF=-2543.5888282\RMSD=3.471e-09\RMSF=7. 460e-05\Dipole=-0.1753401,0.9747469,-0.1085977\Quadrupole=-2.8123114,3 .7596555,-0.9473441,-1.2217148,0.3106348,-1.7268745\PG=CS [SG(Al1Cl3), X(Cl2)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 29 12:44:05 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/323255/Gau-12313.chk" ---------------------- AlCl5 EAS electrophile ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,0. Cl,0,0.,0.,2.116398241 Cl,0,1.8362959728,0.,-1.0154595032 Cl,0,-1.721183865,-0.6399289045,-1.0154595032 Cl,0,-0.4593730571,2.5537374188,0.292411887 Cl,0,-0.6415731343,3.5666204069,-1.4888437036 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1164 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0984 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0984 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.6111 calculate D2E/DX2 analytically ! ! R5 R(5,6) 2.0572 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9423 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9423 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 83.5702 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9221 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 102.0139 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 102.0139 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.5878 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 61.7113 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,6) -61.7113 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.116398 3 17 0 1.836296 0.000000 -1.015460 4 17 0 -1.721184 -0.639929 -1.015460 5 17 0 -0.459373 2.553737 0.292412 6 17 0 -0.641573 3.566620 -1.488844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.116398 0.000000 3 Cl 2.098366 3.630498 0.000000 4 Cl 2.098366 3.630498 3.614578 0.000000 5 Cl 2.611150 3.171675 3.674534 3.674534 0.000000 6 Cl 3.917787 5.111767 4.368605 4.368605 2.057183 6 6 Cl 0.000000 Stoichiometry AlCl5 Framework group CS[SG(AlCl3),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.980681 0.091953 0.000000 2 17 0 -1.199197 2.197040 0.000000 3 17 0 -1.199197 -0.951646 1.807289 4 17 0 -1.199197 -0.951646 -1.807289 5 17 0 1.569986 0.650706 0.000000 6 17 0 2.777539 -1.014772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0325225 0.6451346 0.6193702 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 673.6506422913 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.34D-02 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/323255/Gau-12313.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 (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32430518. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2543.58882821 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 114 NOA= 49 NOB= 49 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32373800. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.77D-14 5.56D-09 XBig12= 9.20D+01 5.08D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.77D-14 5.56D-09 XBig12= 8.77D+00 7.47D-01. 18 vectors produced by pass 2 Test12= 1.77D-14 5.56D-09 XBig12= 5.98D-01 2.59D-01. 18 vectors produced by pass 3 Test12= 1.77D-14 5.56D-09 XBig12= 1.97D-02 2.58D-02. 18 vectors produced by pass 4 Test12= 1.77D-14 5.56D-09 XBig12= 5.91D-05 1.74D-03. 18 vectors produced by pass 5 Test12= 1.77D-14 5.56D-09 XBig12= 1.54D-07 6.82D-05. 7 vectors produced by pass 6 Test12= 1.77D-14 5.56D-09 XBig12= 3.63D-10 3.98D-06. 3 vectors produced by pass 7 Test12= 1.77D-14 5.56D-09 XBig12= 6.69D-13 1.28D-07. 1 vectors produced by pass 8 Test12= 1.77D-14 5.56D-09 XBig12= 9.90D-16 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 119 with 18 vectors. Isotropic polarizability for W= 0.000000 76.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.66131-101.63709-101.55338-101.54475-101.54475 Alpha occ. eigenvalues -- -56.15070 -9.57663 -9.55214 -9.47178 -9.46335 Alpha occ. eigenvalues -- -9.46335 -7.34314 -7.33039 -7.32825 -7.32026 Alpha occ. eigenvalues -- -7.30414 -7.30394 -7.23189 -7.22819 -7.22698 Alpha occ. eigenvalues -- -7.22370 -7.22368 -7.21931 -7.21928 -7.21876 Alpha occ. eigenvalues -- -7.21876 -4.22987 -2.78580 -2.78202 -2.78180 Alpha occ. eigenvalues -- -0.97751 -0.84150 -0.82545 -0.82180 -0.81930 Alpha occ. eigenvalues -- -0.52607 -0.48094 -0.45062 -0.44450 -0.39991 Alpha occ. eigenvalues -- -0.39667 -0.37194 -0.35740 -0.34967 -0.34822 Alpha occ. eigenvalues -- -0.34593 -0.34255 -0.33604 -0.32388 Alpha virt. eigenvalues -- -0.18642 -0.03687 -0.01401 0.05722 0.05892 Alpha virt. eigenvalues -- 0.09736 0.14301 0.17645 0.17839 0.31763 Alpha virt. eigenvalues -- 0.32397 0.33108 0.33700 0.34239 0.34747 Alpha virt. eigenvalues -- 0.36707 0.38831 0.41218 0.43501 0.44667 Alpha virt. eigenvalues -- 0.44847 0.46577 0.48000 0.49380 0.50959 Alpha virt. eigenvalues -- 0.51867 0.53926 0.54623 0.57919 0.62951 Alpha virt. eigenvalues -- 0.63190 0.64626 0.65931 0.68751 0.70587 Alpha virt. eigenvalues -- 0.71862 0.73959 0.78826 0.80284 0.80729 Alpha virt. eigenvalues -- 0.84316 0.85335 0.85624 0.86098 0.86112 Alpha virt. eigenvalues -- 0.86279 0.87651 0.89287 0.89366 0.90769 Alpha virt. eigenvalues -- 0.94544 0.95536 0.96283 1.02100 1.02708 Alpha virt. eigenvalues -- 1.18614 1.22896 1.27842 1.28711 2.06926 Alpha virt. eigenvalues -- 4.11495 4.18223 4.25473 4.26052 4.29172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.240247 0.355364 0.395140 0.395140 0.053937 -0.004102 2 Cl 0.355364 16.909002 -0.018906 -0.018906 -0.007304 0.001173 3 Cl 0.395140 -0.018906 16.869618 -0.020170 -0.012986 0.000395 4 Cl 0.395140 -0.018906 -0.020170 16.869618 -0.012986 0.000395 5 Cl 0.053937 -0.007304 -0.012986 -0.012986 16.916667 0.028540 6 Cl -0.004102 0.001173 0.000395 0.000395 0.028540 16.925401 Mulliken charges: 1 1 Al 0.564274 2 Cl -0.220423 3 Cl -0.213091 4 Cl -0.213091 5 Cl 0.034132 6 Cl 0.048199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.564274 2 Cl -0.220423 3 Cl -0.213091 4 Cl -0.213091 5 Cl 0.034132 6 Cl 0.048199 APT charges: 1 1 Al 1.764781 2 Cl -0.640179 3 Cl -0.568541 4 Cl -0.568541 5 Cl 0.092287 6 Cl -0.079806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.764781 2 Cl -0.640179 3 Cl -0.568541 4 Cl -0.568541 5 Cl 0.092287 6 Cl -0.079806 Electronic spatial extent (au): = 1982.3202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5324 Y= -0.0146 Z= 0.0000 Tot= 2.5324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.2697 YY= -77.7245 ZZ= -80.1145 XY= -1.6291 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7665 YY= -1.6883 ZZ= -4.0782 XY= -1.6291 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.5087 YYY= -6.7248 ZZZ= 0.0000 XYY= 14.9931 XXY= -6.9540 XXZ= 0.0000 XZZ= 8.7899 YZZ= 2.1331 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.7371 YYYY= -697.1310 ZZZZ= -591.1377 XXXY= 52.1902 XXXZ= 0.0000 YYYX= 74.8238 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -309.3778 XXZZ= -313.6495 YYZZ= -216.0052 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.8683 N-N= 6.736506422913D+02 E-N=-7.392815105195D+03 KE= 2.535723156449D+03 Symmetry A' KE= 1.918283838556D+03 Symmetry A" KE= 6.174393178931D+02 Exact polarizability: 83.669 -19.520 80.845 0.000 0.000 64.128 Approx polarizability: 113.683 -38.888 130.298 0.000 0.000 89.368 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4148 0.0024 0.0034 0.0040 2.3696 10.3484 Low frequencies --- 37.5857 46.7276 89.9781 Diagonal vibrational polarizability: 84.3629889 21.4615772 22.0027568 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 37.5855 46.6913 89.9766 Red. masses -- 34.9036 34.7368 34.8520 Frc consts -- 0.0291 0.0446 0.1662 IR Inten -- 0.0186 1.0471 0.0322 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.09 0.11 0.13 0.00 0.00 0.00 0.12 2 17 0.00 0.00 0.02 -0.44 0.05 0.00 0.00 0.00 0.34 3 17 0.44 -0.16 -0.13 0.41 0.06 0.00 -0.38 -0.01 0.07 4 17 -0.44 0.16 -0.13 0.41 0.06 0.00 0.38 0.01 0.07 5 17 0.00 0.00 -0.33 0.08 0.08 0.00 0.00 0.00 -0.74 6 17 0.00 0.00 0.64 -0.55 -0.35 0.00 0.00 0.00 0.17 4 5 6 A' A' A" Frequencies -- 92.1030 135.0024 148.8682 Red. masses -- 34.1250 34.5549 33.5861 Frc consts -- 0.1706 0.3711 0.4385 IR Inten -- 1.1172 2.7672 6.7414 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 -0.10 0.00 0.05 -0.22 0.00 0.00 0.00 -0.42 2 17 0.55 -0.01 0.00 -0.06 -0.23 0.00 0.00 0.00 0.58 3 17 0.09 -0.14 -0.04 0.15 0.35 0.36 0.08 0.45 -0.19 4 17 0.09 -0.14 0.04 0.15 0.35 -0.36 -0.08 -0.45 -0.19 5 17 -0.51 0.18 0.00 -0.44 -0.35 0.00 0.00 0.00 0.09 6 17 -0.46 0.18 0.00 0.15 0.04 0.00 0.00 0.00 0.02 7 8 9 A' A' A' Frequencies -- 171.5475 197.5642 370.5266 Red. masses -- 33.7690 28.7947 34.6108 Frc consts -- 0.5855 0.6622 2.7996 IR Inten -- 2.4712 97.3547 10.9267 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 0.35 0.00 0.88 0.07 0.00 0.21 -0.03 0.00 2 17 -0.08 0.42 0.00 -0.28 -0.04 0.00 -0.08 0.57 0.00 3 17 0.19 -0.13 -0.25 -0.19 0.05 -0.15 -0.07 -0.27 0.48 4 17 0.19 -0.13 0.25 -0.19 0.05 0.15 -0.07 -0.27 -0.48 5 17 -0.42 -0.45 0.00 -0.09 -0.09 0.00 0.02 0.04 0.00 6 17 0.25 0.03 0.00 0.08 -0.02 0.00 0.04 -0.04 0.00 10 11 12 A' A' A" Frequencies -- 478.2495 584.0459 598.8580 Red. masses -- 34.8648 29.2194 29.1409 Frc consts -- 4.6984 5.8724 6.1574 IR Inten -- 13.0791 154.6982 177.9681 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.10 0.00 0.01 0.85 0.00 0.00 0.00 0.85 2 17 0.01 -0.03 0.00 0.05 -0.40 0.00 0.00 0.00 -0.02 3 17 -0.01 -0.03 0.05 -0.02 -0.12 0.19 0.04 0.18 -0.32 4 17 -0.01 -0.03 -0.05 -0.02 -0.12 -0.19 -0.04 -0.18 -0.32 5 17 0.38 -0.58 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 6 17 -0.41 0.58 0.00 0.05 -0.05 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 201.82580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1747.895254 2797.464672 2913.832996 X 0.961576 0.274539 0.000000 Y -0.274539 0.961576 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04955 0.03096 0.02973 Rotational constants (GHZ): 1.03252 0.64513 0.61937 Zero-point vibrational energy 17651.0 (Joules/Mol) 4.21869 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.08 67.18 129.46 132.52 194.24 (Kelvin) 214.19 246.82 284.25 533.10 688.09 840.31 861.62 Zero-point correction= 0.006723 (Hartree/Particle) Thermal correction to Energy= 0.016158 Thermal correction to Enthalpy= 0.017102 Thermal correction to Gibbs Free Energy= -0.031984 Sum of electronic and zero-point Energies= -2543.582105 Sum of electronic and thermal Energies= -2543.572670 Sum of electronic and thermal Enthalpies= -2543.571726 Sum of electronic and thermal Free Energies= -2543.620813 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.139 26.308 103.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.811 Rotational 0.889 2.981 31.033 Vibrational 8.362 20.346 30.467 Vibration 1 0.594 1.982 5.382 Vibration 2 0.595 1.979 4.953 Vibration 3 0.602 1.956 3.661 Vibration 4 0.602 1.955 3.615 Vibration 5 0.613 1.918 2.874 Vibration 6 0.618 1.904 2.687 Vibration 7 0.626 1.878 2.418 Vibration 8 0.637 1.843 2.156 Vibration 9 0.743 1.533 1.078 Vibration 10 0.835 1.298 0.715 Vibration 11 0.941 1.066 0.478 Vibration 12 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.514990D+15 14.711799 33.875168 Total V=0 0.636969D+18 17.804118 40.995497 Vib (Bot) 0.338189D+01 0.529160 1.218435 Vib (Bot) 1 0.550588D+01 0.740827 1.705817 Vib (Bot) 2 0.442882D+01 0.646288 1.488132 Vib (Bot) 3 0.228510D+01 0.358906 0.826412 Vib (Bot) 4 0.223151D+01 0.348600 0.802680 Vib (Bot) 5 0.150816D+01 0.178447 0.410890 Vib (Bot) 6 0.136251D+01 0.134341 0.309331 Vib (Bot) 7 0.117416D+01 0.069727 0.160551 Vib (Bot) 8 0.101020D+01 0.004409 0.010152 Vib (Bot) 9 0.491176D+00 -0.308763 -0.710954 Vib (Bot) 10 0.350230D+00 -0.455646 -1.049164 Vib (Bot) 11 0.259850D+00 -0.585278 -1.347651 Vib (Bot) 12 0.249634D+00 -0.602697 -1.387761 Vib (V=0) 0.418292D+04 3.621479 8.338764 Vib (V=0) 1 0.602854D+01 0.780212 1.796504 Vib (V=0) 2 0.495695D+01 0.695215 1.600791 Vib (V=0) 3 0.283917D+01 0.453191 1.043511 Vib (V=0) 4 0.278684D+01 0.445113 1.024910 Vib (V=0) 5 0.208888D+01 0.319914 0.736629 Vib (V=0) 6 0.195136D+01 0.290337 0.668526 Vib (V=0) 7 0.177618D+01 0.249488 0.574468 Vib (V=0) 8 0.162717D+01 0.211433 0.486842 Vib (V=0) 9 0.120089D+01 0.079505 0.183067 Vib (V=0) 10 0.111046D+01 0.045503 0.104774 Vib (V=0) 11 0.106349D+01 0.026734 0.061557 Vib (V=0) 12 0.105885D+01 0.024836 0.057187 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112699D+09 8.051920 18.540232 Rotational 0.135120D+07 6.130719 14.116502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000006489 0.000036075 -0.000220471 2 17 0.000014437 -0.000080259 -0.000027550 3 17 -0.000106413 -0.000026160 0.000079487 4 17 0.000108859 0.000012564 0.000079487 5 17 -0.000005213 0.000028979 0.000060142 6 17 -0.000005181 0.000028801 0.000028906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220471 RMS 0.000074606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159086 RMS 0.000094628 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.16034 R2 0.00526 0.16901 R3 0.00526 0.00562 0.16901 R4 0.00826 0.00355 0.00355 0.01592 R5 -0.00151 0.00069 0.00069 0.00723 0.15763 A1 0.00134 0.00375 -0.00581 -0.00493 -0.00069 A2 0.00134 -0.00581 0.00375 -0.00493 -0.00069 A3 0.02439 -0.00704 -0.00704 0.01286 0.02120 A4 -0.00731 0.00413 0.00413 -0.00540 -0.00195 A5 -0.00466 0.00475 -0.00443 0.01484 -0.00540 A6 -0.00466 -0.00443 0.00475 0.01484 -0.00540 A7 0.00729 -0.00017 -0.00017 -0.00014 0.00422 D1 0.00000 0.00315 -0.00315 0.00000 0.00000 D2 -0.00585 0.00065 0.00400 0.00291 -0.00320 D3 0.00585 -0.00400 -0.00065 -0.00291 0.00320 A1 A2 A3 A4 A5 A1 0.04071 A2 -0.00900 0.04071 A3 -0.02673 -0.02673 0.13108 A4 -0.00934 -0.00934 -0.01892 0.04131 A5 -0.01409 -0.01864 0.03656 -0.02531 0.09275 A6 -0.01864 -0.01409 0.03656 -0.02531 0.03283 A7 -0.00258 -0.00258 0.03542 -0.00294 -0.00566 D1 0.01828 -0.01828 0.00000 0.00000 0.00073 D2 -0.01870 -0.00449 0.00409 0.01264 0.00976 D3 0.00449 0.01870 -0.00409 -0.01264 -0.01215 A6 A7 D1 D2 D3 A6 0.09275 A7 -0.00566 0.07073 D1 -0.00073 0.00000 0.01491 D2 0.01215 -0.00385 -0.00377 0.01474 D3 -0.00976 0.00385 -0.00377 -0.00778 0.01474 ITU= 0 Eigenvalues --- 0.00430 0.01081 0.03820 0.05734 0.06717 Eigenvalues --- 0.06771 0.09556 0.15953 0.16418 0.16553 Eigenvalues --- 0.17845 0.21756 Angle between quadratic step and forces= 31.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00147417 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 4.32D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99941 -0.00001 0.00000 0.00011 0.00011 3.99952 R2 3.96534 -0.00014 0.00000 -0.00087 -0.00087 3.96447 R3 3.96534 -0.00014 0.00000 -0.00087 -0.00087 3.96447 R4 4.93436 0.00005 0.00000 0.00073 0.00073 4.93509 R5 3.88751 0.00002 0.00000 0.00019 0.00019 3.88770 A1 2.07593 -0.00009 0.00000 -0.00078 -0.00078 2.07516 A2 2.07593 -0.00009 0.00000 -0.00078 -0.00078 2.07516 A3 1.45858 0.00014 0.00000 0.00001 0.00001 1.45858 A4 2.07558 0.00000 0.00000 0.00075 0.00074 2.07633 A5 1.78048 0.00016 0.00000 0.00100 0.00100 1.78148 A6 1.78048 0.00016 0.00000 0.00100 0.00100 1.78148 A7 1.98248 -0.00001 0.00000 0.00005 0.00005 1.98253 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.07707 0.00006 0.00000 0.00080 0.00081 1.07787 D3 -1.07707 -0.00006 0.00000 -0.00080 -0.00081 -1.07787 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.002774 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-4.176840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Al1Cl5\BESSELMAN\29-Dec-2018 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\AlCl5 EAS electrophile\\0,1\Al,0.,0.,0.\Cl,0.,0.,2.116398241\Cl,1. 8362959728,0.,-1.0154595032\Cl,-1.721183865,-0.6399289045,-1.015459503 2\Cl,-0.4593730571,2.5537374188,0.292411887\Cl,-0.6415731343,3.5666204 069,-1.4888437036\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2543.588828 2\RMSD=1.473e-09\RMSF=7.461e-05\ZeroPoint=0.0067229\Thermal=0.016158\D ipole=-0.17534,0.9747468,-0.108598\DipoleDeriv=1.9512851,0.0594089,-0. 0115307,0.0594089,1.631707,0.0641014,-0.0767389,0.4266051,1.7113521,-0 .3740655,0.0446688,-0.0270804,0.0446688,-0.6143524,0.1505449,-0.006032 8,0.0335372,-0.9321203,-0.8577532,0.0734622,0.2160227,-0.0123914,-0.37 13938,-0.0011995,0.2641333,-0.0856456,-0.4764773,-0.7787391,-0.2249115 ,-0.2020629,-0.1390579,-0.4504078,-0.0764058,-0.217729,-0.1723242,-0.4 764773,0.0067605,0.0052392,0.0492981,0.0052392,-0.0214226,-0.2740569,0 .0810177,-0.4503921,0.2915224,0.0525122,0.0421324,-0.0246468,0.0421324 ,-0.1741304,0.1370158,-0.0446504,0.2482196,-0.1177996\Polar=64.6143498 ,-2.7010206,79.1439418,3.4334552,-19.0871948,84.8841387\PG=CS [SG(Al1C l3),X(Cl2)]\NImag=0\\0.24398200,0.03694515,0.04524306,-0.00449382,0.02 498193,0.23415107,-0.01126131,-0.00008579,-0.00072087,0.01141439,-0.00 008579,-0.01079982,0.00400746,0.00034297,0.00956947,0.00055598,-0.0030 9081,-0.14223717,0.00105339,-0.00585599,0.16037288,-0.12150413,-0.0021 5930,0.06011977,-0.00028664,0.00064015,0.00288338,0.13220082,-0.000302 70,-0.00966759,-0.00013784,-0.00022242,0.00301843,0.00053777,-0.000058 63,0.00739110,0.06066074,0.00087996,-0.04416035,0.00656404,-0.00107224 ,-0.00563895,-0.06679708,0.00160747,0.04780187,-0.10872638,-0.03467034 ,-0.05630300,0.00025119,-0.00166900,-0.00289003,-0.00856235,-0.0028268 0,-0.00169327,0.11700505,-0.03652694,-0.02244533,-0.02108027,-0.000806 43,0.00248060,-0.00050077,-0.00136775,0.00271951,-0.00054151,0.0408126 4,0.02258686,-0.05716475,-0.02031480,-0.04416035,-0.00577889,-0.003292 52,-0.00563895,0.00177583,0.00008252,0.00259300,0.06204957,0.02478475, 0.04780187,-0.00185631,-0.00019326,0.00292667,-0.00101633,-0.00025017, -0.00145803,-0.00194461,0.00369358,0.00109691,-0.00003333,-0.00210094, -0.00101950,0.00772313,-0.00019326,-0.00081670,-0.01626991,-0.00025017 ,0.00032943,0.00810544,0.00303974,-0.00431695,-0.00002482,-0.00144710, -0.00622823,-0.00040552,-0.00772873,0.04929826,0.00127860,-0.00710797, 0.00256313,-0.00050831,0.00282579,-0.00904855,0.00216725,-0.00121475,- 0.00160124,-0.00160806,-0.00189386,-0.00160124,0.00911130,-0.05065133, 0.12620578,-0.00063387,0.00016354,-0.00152876,0.00089871,0.00102185,-0 .00014469,0.00009691,-0.00028303,0.00016866,0.00006582,-0.00001057,0.0 0013773,-0.00287255,0.00657953,-0.01044077,0.00244499,0.00016354,-0.00 151362,0.00849863,0.00102185,-0.00459811,0.00080437,-0.00009421,0.0008 5550,-0.00084886,-0.00019939,0.00088660,-0.00085443,0.00657953,-0.0382 6581,0.05804213,-0.00747132,0.04263543,-0.00083676,0.00465169,-0.00615 633,-0.00060935,0.00338751,0.00219073,-0.00014915,-0.00087517,0.001005 66,0.00044479,-0.00076833,0.00100566,-0.01065735,0.05924614,-0.1165178 7,0.01180783,-0.06564184,0.11847214\\0.00000649,-0.00003607,0.00022047 ,-0.00001444,0.00008026,0.00002755,0.00010641,0.00002616,-0.00007949,- 0.00010886,-0.00001256,-0.00007949,0.00000521,-0.00002898,-0.00006014, 0.00000518,-0.00002880,-0.00002891\\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 42.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 29 12:44:48 2018.