Entering Link 1 = C:\G03W\l1.exe PID= 3316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\elc08\computational\module 2\mini project\AL2CL6 freq. chk ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; ----------- Al2Cl6 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.75481 0. -0.00004 Cl -0.00001 -0.00002 -1.64673 Al 1.75481 0. 0.00004 Cl 0.00001 -0.00001 1.64673 Cl -2.78647 -1.91109 -0.00003 Cl 2.78647 -1.91109 0.00004 Cl -2.78643 1.91111 0.00006 Cl 2.78643 1.91111 -0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -1.754808 -0.000002 -0.000041 2 17 0 -0.000012 -0.000024 -1.646729 3 13 0 1.754807 -0.000002 0.000041 4 17 0 0.000012 -0.000005 1.646729 5 17 0 -2.786468 -1.911090 -0.000032 6 17 0 2.786466 -1.911091 0.000040 7 17 0 -2.786428 1.911108 0.000058 8 17 0 2.786431 1.911105 -0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406427 0.000000 3 Al 3.509615 2.406500 0.000000 4 Cl 2.406501 3.293458 2.406426 0.000000 5 Cl 2.171769 3.758739 4.927011 3.758795 0.000000 6 Cl 4.927010 3.758788 2.171769 3.758745 5.572934 7 Cl 2.171769 3.758783 4.926983 3.758740 3.822198 8 Cl 4.926985 3.758746 2.171768 3.758778 6.757690 6 7 8 6 Cl 0.000000 7 Cl 6.757688 0.000000 8 Cl 3.822196 5.572859 0.000000 Stoichiometry Al2Cl6 Framework group C1[X(Al2Cl6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.754808 -0.000002 -0.000041 2 17 0 -0.000012 -0.000024 -1.646729 3 13 0 1.754807 -0.000002 0.000041 4 17 0 0.000012 -0.000005 1.646729 5 17 0 -2.786468 -1.911090 -0.000032 6 17 0 2.786466 -1.911091 0.000040 7 17 0 -2.786428 1.911108 0.000058 8 17 0 2.786431 1.911105 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7214363 0.3505058 0.2866469 Standard basis: 6-31G (6D, 7F) There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 368 primitive gaussians, 104 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1082.3126375208 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 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 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) (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) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -3246.31984878 A.U. after 11 cycles Convg = 0.5504D-08 -V/T = 2.0020 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 104 NOA= 64 NOB= 64 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 17 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 143 with in-core refinement. Isotropic polarizability for W= 0.000000 101.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.60448-101.60446-101.55592-101.55592-101.55591 Alpha occ. eigenvalues -- -101.55591 -56.22256 -56.22254 -9.53851 -9.53845 Alpha occ. eigenvalues -- -9.48972 -9.48970 -9.48969 -9.48968 -7.29740 Alpha occ. eigenvalues -- -7.29738 -7.29534 -7.29532 -7.29108 -7.29104 Alpha occ. eigenvalues -- -7.25077 -7.25077 -7.25076 -7.25076 -7.24345 Alpha occ. eigenvalues -- -7.24345 -7.24343 -7.24342 -7.24322 -7.24321 Alpha occ. eigenvalues -- -7.24320 -7.24319 -4.31157 -4.31155 -2.86457 Alpha occ. eigenvalues -- -2.86457 -2.86444 -2.86443 -2.86361 -2.86360 Alpha occ. eigenvalues -- -0.91844 -0.89414 -0.85971 -0.85691 -0.84988 Alpha occ. eigenvalues -- -0.84976 -0.52763 -0.50782 -0.46586 -0.44567 Alpha occ. eigenvalues -- -0.44054 -0.42646 -0.41576 -0.40748 -0.40188 Alpha occ. eigenvalues -- -0.39203 -0.37121 -0.36692 -0.36435 -0.36223 Alpha occ. eigenvalues -- -0.35736 -0.35488 -0.35370 -0.35198 Alpha virt. eigenvalues -- -0.12237 -0.10115 -0.06939 -0.01550 -0.01082 Alpha virt. eigenvalues -- -0.00476 0.01177 0.02594 0.07351 0.11835 Alpha virt. eigenvalues -- 0.12022 0.13131 0.14705 0.15581 0.17626 Alpha virt. eigenvalues -- 0.19744 0.34945 0.38001 0.38045 0.40307 Alpha virt. eigenvalues -- 0.41187 0.42044 0.42331 0.43075 0.49636 Alpha virt. eigenvalues -- 0.49694 0.50674 0.51163 0.53394 0.54595 Alpha virt. eigenvalues -- 0.55426 0.56464 0.57352 0.59471 0.61848 Alpha virt. eigenvalues -- 0.63769 0.67462 0.68638 0.79133 0.79857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.349817 0.118505 -0.047005 0.118497 0.321307 -0.003708 2 Cl 0.118505 17.220866 0.118497 -0.058293 -0.022489 -0.022485 3 Al -0.047005 0.118497 11.349817 0.118505 -0.003708 0.321307 4 Cl 0.118497 -0.058293 0.118505 17.220866 -0.022485 -0.022489 5 Cl 0.321307 -0.022489 -0.003708 -0.022485 17.006805 0.000021 6 Cl -0.003708 -0.022485 0.321307 -0.022489 0.000021 17.006806 7 Cl 0.321306 -0.022487 -0.003708 -0.022488 -0.021767 -0.000002 8 Cl -0.003708 -0.022487 0.321307 -0.022487 -0.000002 -0.021767 7 8 1 Al 0.321306 -0.003708 2 Cl -0.022487 -0.022487 3 Al -0.003708 0.321307 4 Cl -0.022488 -0.022487 5 Cl -0.021767 -0.000002 6 Cl -0.000002 -0.021767 7 Cl 17.006806 0.000021 8 Cl 0.000021 17.006806 Mulliken atomic charges: 1 1 Al 0.824990 2 Cl -0.309626 3 Al 0.824989 4 Cl -0.309626 5 Cl -0.257682 6 Cl -0.257682 7 Cl -0.257682 8 Cl -0.257682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.824990 2 Cl -0.309626 3 Al 0.824989 4 Cl -0.309626 5 Cl -0.257682 6 Cl -0.257682 7 Cl -0.257682 8 Cl -0.257682 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Al 1.789553 2 Cl -0.739578 3 Al 1.789553 4 Cl -0.739578 5 Cl -0.524987 6 Cl -0.524988 7 Cl -0.524987 8 Cl -0.524987 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.789553 2 Cl -0.739578 3 Al 1.789553 4 Cl -0.739578 5 Cl -0.524987 6 Cl -0.524988 7 Cl -0.524987 8 Cl -0.524987 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3637.5202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.2695 YY= -116.8258 ZZ= -104.2238 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1632 YY= -4.7194 ZZ= 7.8826 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3172.3617 YYYY= -1291.2553 ZZZZ= -560.5912 XXXY= 0.0001 XXXZ= 0.0036 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -803.9656 XXZZ= -572.2010 YYZZ= -306.5961 XXYZ= 0.0003 YYXZ= -0.0008 ZZXY= 0.0000 N-N= 1.082312637521D+03 E-N=-9.882636096969D+03 KE= 3.239890396586D+03 Exact polarizability: 118.726 0.000 114.319 -0.001 0.000 70.255 Approx polarizability: 138.503 0.000 165.180 -0.003 0.000 94.884 Full mass-weighted force constant matrix: Low frequencies --- -5.8229 -5.6361 -0.0035 -0.0025 0.0028 2.6199 Low frequencies --- 21.6041 51.6546 85.1422 Diagonal vibrational polarizability: 131.1206487 63.8890331 63.0962909 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 -- 21.6041 51.6546 85.1422 Red. masses -- 34.9517 34.9689 34.6778 Frc consts -- 0.0096 0.0550 0.1481 IR Inten -- 0.4226 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.00 0.00 0.00 0.13 0.00 0.00 2 17 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 3 13 0.00 -0.03 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 4 17 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.09 5 17 -0.40 0.18 0.00 0.00 0.00 0.50 0.46 -0.17 0.00 6 17 0.40 0.18 0.00 0.00 0.00 -0.50 -0.46 -0.17 0.00 7 17 0.40 0.18 0.00 0.00 0.00 -0.50 0.46 0.17 0.00 8 17 -0.40 0.18 0.00 0.00 0.00 0.50 -0.46 0.17 0.00 4 5 6 A A A Frequencies -- 98.4962 101.8742 112.8125 Red. masses -- 34.9689 32.7480 33.6093 Frc consts -- 0.1999 0.2002 0.2520 IR Inten -- 0.0000 0.0000 14.3267 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.29 2 17 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.44 3 13 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.29 4 17 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.44 5 17 0.00 0.00 0.26 0.39 0.17 0.00 0.00 0.00 -0.33 6 17 0.00 0.00 0.26 0.39 -0.17 0.00 0.00 0.00 -0.33 7 17 0.00 0.00 -0.26 -0.39 0.17 0.00 0.00 0.00 -0.33 8 17 0.00 0.00 -0.26 -0.39 -0.17 0.00 0.00 0.00 -0.33 7 8 9 A A A Frequencies -- 124.2496 145.0339 159.2412 Red. masses -- 33.6847 29.9598 33.9408 Frc consts -- 0.3064 0.3713 0.5071 IR Inten -- 24.8290 0.0000 17.7816 Atom AN X Y Z X Y Z X Y Z 1 13 0.28 0.00 0.00 0.00 0.00 0.56 0.00 -0.25 0.00 2 17 0.31 0.00 0.00 -0.29 0.00 0.00 0.00 0.49 0.00 3 13 0.28 0.00 0.00 0.00 0.00 -0.56 0.00 -0.25 0.00 4 17 0.31 0.00 0.00 0.29 0.00 0.00 0.00 0.49 0.00 5 17 -0.26 0.30 0.00 0.00 0.00 -0.22 -0.27 -0.15 0.00 6 17 -0.26 -0.30 0.00 0.00 0.00 0.22 0.27 -0.15 0.00 7 17 -0.26 -0.30 0.00 0.00 0.00 -0.22 0.27 -0.15 0.00 8 17 -0.26 0.30 0.00 0.00 0.00 0.22 -0.27 -0.15 0.00 10 11 12 A A A Frequencies -- 199.1854 222.2923 276.6212 Red. masses -- 32.1712 31.9432 33.7183 Frc consts -- 0.7520 0.9300 1.5202 IR Inten -- 0.0000 0.0000 103.2432 Atom AN X Y Z X Y Z X Y Z 1 13 0.42 0.00 0.00 0.00 0.00 0.44 -0.28 0.00 0.00 2 17 0.00 0.00 -0.36 0.55 0.00 0.00 0.49 0.00 0.00 3 13 -0.42 0.00 0.00 0.00 0.00 -0.44 -0.28 0.00 0.00 4 17 0.00 0.00 0.36 -0.55 0.00 0.00 0.49 0.00 0.00 5 17 0.03 0.31 0.00 0.00 0.00 0.06 -0.14 -0.27 0.00 6 17 -0.03 0.31 0.00 0.00 0.00 -0.06 -0.14 0.27 0.00 7 17 0.03 -0.31 0.00 0.00 0.00 0.06 -0.14 0.27 0.00 8 17 -0.03 -0.31 0.00 0.00 0.00 -0.06 -0.14 -0.27 0.00 13 14 15 A A A Frequencies -- 294.0240 354.6751 436.7909 Red. masses -- 34.6224 29.2622 30.1389 Frc consts -- 1.7635 2.1688 3.3879 IR Inten -- 0.0000 153.3286 365.3158 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.00 0.00 0.00 0.00 0.60 0.55 0.00 0.00 2 17 0.00 0.00 0.57 0.00 0.00 -0.37 -0.13 0.00 0.00 3 13 -0.15 0.00 0.00 0.00 0.00 0.60 0.55 0.00 0.00 4 17 0.00 0.00 -0.57 0.00 0.00 -0.37 -0.13 0.00 0.00 5 17 0.13 0.24 0.00 0.00 0.00 -0.04 -0.15 -0.26 0.00 6 17 -0.13 0.24 0.00 0.00 0.00 -0.04 -0.15 0.26 0.00 7 17 0.13 -0.24 0.00 0.00 0.00 -0.04 -0.15 0.26 0.00 8 17 -0.13 -0.24 0.00 0.00 0.00 -0.04 -0.15 -0.26 0.00 16 17 18 A A A Frequencies -- 475.5396 569.5748 580.2308 Red. masses -- 29.3692 29.1332 29.0273 Frc consts -- 3.9130 5.5685 5.7578 IR Inten -- 0.0000 0.0000 258.3439 Atom AN X Y Z X Y Z X Y Z 1 13 0.59 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 17 0.00 0.00 0.13 0.00 0.00 0.00 0.00 -0.02 0.00 3 13 -0.59 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 4 17 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 -0.02 0.00 5 17 -0.13 -0.22 0.00 -0.12 -0.23 0.00 -0.11 -0.23 0.00 6 17 0.13 -0.22 0.00 -0.12 0.23 0.00 0.11 -0.23 0.00 7 17 -0.13 0.22 0.00 0.12 -0.23 0.00 0.11 -0.23 0.00 8 17 0.13 0.22 0.00 0.12 0.23 0.00 -0.11 -0.23 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 13 and mass 26.98154 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 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 263.77620 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2501.594625148.962016296.04299 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03462 0.01682 0.01376 Rotational constants (GHZ): 0.72144 0.35051 0.28665 Zero-point vibrational energy 25773.8 (Joules/Mol) 6.16009 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.08 74.32 122.50 141.71 146.57 (Kelvin) 162.31 178.77 208.67 229.11 286.58 319.83 398.00 423.03 510.30 628.44 684.19 819.49 834.82 Zero-point correction= 0.009817 (Hartree/Particle) Thermal correction to Energy= 0.022477 Thermal correction to Enthalpy= 0.023421 Thermal correction to Gibbs Free Energy= -0.033406 Sum of electronic and zero-point Energies= -3246.310032 Sum of electronic and thermal Energies= -3246.297372 Sum of electronic and thermal Enthalpies= -3246.296428 Sum of electronic and thermal Free Energies= -3246.353255 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.105 36.930 119.604 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.609 Rotational 0.889 2.981 32.761 Vibrational 12.327 30.968 44.234 Vibration 1 0.593 1.985 6.481 Vibration 2 0.596 1.977 4.753 Vibration 3 0.601 1.959 3.769 Vibration 4 0.604 1.950 3.484 Vibration 5 0.604 1.948 3.418 Vibration 6 0.607 1.939 3.220 Vibration 7 0.610 1.929 3.033 Vibration 8 0.616 1.908 2.736 Vibration 9 0.621 1.892 2.559 Vibration 10 0.637 1.841 2.141 Vibration 11 0.648 1.807 1.940 Vibration 12 0.678 1.717 1.554 Vibration 13 0.689 1.685 1.451 Vibration 14 0.731 1.566 1.145 Vibration 15 0.797 1.390 0.837 Vibration 16 0.832 1.304 0.722 Vibration 17 0.926 1.097 0.505 Vibration 18 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.232215D+16 15.365890 35.381269 Total V=0 0.760780D+20 19.881259 45.778290 Vib (Bot) 0.427792D+01 0.631233 1.453468 Vib (Bot) 1 0.958760D+01 0.981710 2.260471 Vib (Bot) 2 0.400137D+01 0.602209 1.386638 Vib (Bot) 3 0.241683D+01 0.383246 0.882457 Vib (Bot) 4 0.208421D+01 0.318942 0.734391 Vib (Bot) 5 0.201378D+01 0.304013 0.700016 Vib (Bot) 6 0.181441D+01 0.258735 0.595759 Vib (Bot) 7 0.164309D+01 0.215661 0.496577 Vib (Bot) 8 0.140005D+01 0.146144 0.336509 Vib (Bot) 9 0.126985D+01 0.103753 0.238900 Vib (Bot) 10 0.100137D+01 0.000593 0.001364 Vib (Bot) 11 0.888978D+00 -0.051109 -0.117683 Vib (Bot) 12 0.696269D+00 -0.157223 -0.362019 Vib (Bot) 13 0.648966D+00 -0.187778 -0.432376 Vib (Bot) 14 0.518608D+00 -0.285161 -0.656607 Vib (Bot) 15 0.396784D+00 -0.401445 -0.924362 Vib (Bot) 16 0.353041D+00 -0.452175 -1.041171 Vib (Bot) 17 0.270325D+00 -0.568114 -1.308132 Vib (Bot) 18 0.262563D+00 -0.580767 -1.337266 Vib (V=0) 0.140153D+06 5.146602 11.850489 Vib (V=0) 1 0.101006D+02 1.004348 2.312598 Vib (V=0) 2 0.453249D+01 0.656337 1.511272 Vib (V=0) 3 0.296801D+01 0.472465 1.087892 Vib (V=0) 4 0.264335D+01 0.422154 0.972047 Vib (V=0) 5 0.257493D+01 0.410765 0.945822 Vib (V=0) 6 0.238204D+01 0.376949 0.867958 Vib (V=0) 7 0.221748D+01 0.345860 0.796371 Vib (V=0) 8 0.198666D+01 0.298123 0.686453 Vib (V=0) 9 0.186474D+01 0.270619 0.623123 Vib (V=0) 10 0.161926D+01 0.209315 0.481966 Vib (V=0) 11 0.151994D+01 0.181827 0.418672 Vib (V=0) 12 0.135720D+01 0.132644 0.305423 Vib (V=0) 13 0.131924D+01 0.120324 0.277057 Vib (V=0) 14 0.122038D+01 0.086497 0.199166 Vib (V=0) 15 0.113831D+01 0.056260 0.129543 Vib (V=0) 16 0.111208D+01 0.046135 0.106229 Vib (V=0) 17 0.106840D+01 0.028733 0.066160 Vib (V=0) 18 0.106475D+01 0.027246 0.062737 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.168387D+09 8.226309 18.941775 Rotational 0.322365D+07 6.508349 14.986026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000008681 0.000000129 0.000002770 2 17 0.000002039 0.000000052 -0.000057290 3 13 -0.000008587 -0.000000177 -0.000002790 4 17 -0.000002138 -0.000000152 0.000057293 5 17 -0.000003062 -0.000018100 0.000000118 6 17 0.000003017 -0.000018048 -0.000000020 7 17 -0.000003161 0.000018045 -0.000000629 8 17 0.000003211 0.000018251 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057293 RMS 0.000018359 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Al 0.000009( 1) 0.000000( 9) 0.000003( 17) 2 Cl 0.000002( 2) 0.000000( 10) -0.000057( 18) 3 Al -0.000009( 3) 0.000000( 11) -0.000003( 19) 4 Cl -0.000002( 4) 0.000000( 12) 0.000057( 20) 5 Cl -0.000003( 5) -0.000018( 13) 0.000000( 21) 6 Cl 0.000003( 6) -0.000018( 14) 0.000000( 22) 7 Cl -0.000003( 7) 0.000018( 15) -0.000001( 23) 8 Cl 0.000003( 8) 0.000018( 16) 0.000001( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000057293 RMS 0.000018359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- 0.00062 0.00353 0.00951 0.01284 0.01287 Eigenvalues --- 0.01620 0.01969 0.02375 0.03260 0.04817 Eigenvalues --- 0.06105 0.09760 0.11333 0.14117 0.22166 Eigenvalues --- 0.25626 0.36267 0.37433 Angle between quadratic step and forces= 55.66 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.31611 0.00001 0.00000 0.00042 0.00042 -3.31568 Y1 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 Z1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 X2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Y2 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 Z2 -3.11187 -0.00006 0.00000 -0.00079 -0.00079 -3.11266 X3 3.31610 -0.00001 0.00000 -0.00042 -0.00042 3.31568 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 X4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Y4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 Z4 3.11187 0.00006 0.00000 0.00079 0.00079 3.11266 X5 -5.26566 0.00000 0.00000 0.00088 0.00088 -5.26478 Y5 -3.61144 -0.00002 0.00000 -0.00037 -0.00038 -3.61181 Z5 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 X6 5.26566 0.00000 0.00000 -0.00088 -0.00088 5.26477 Y6 -3.61144 -0.00002 0.00000 -0.00038 -0.00038 -3.61182 Z6 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 X7 -5.26559 0.00000 0.00000 0.00081 0.00081 -5.26477 Y7 3.61147 0.00002 0.00000 0.00034 0.00034 3.61182 Z7 0.00011 0.00000 0.00000 -0.00011 -0.00012 -0.00001 X8 5.26559 0.00000 0.00000 -0.00081 -0.00081 5.26478 Y8 3.61147 0.00002 0.00000 0.00035 0.00035 3.61181 Z8 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-5.711417D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 14:32:18 2011.