Entering Link 1 = C:\G03W\l1.exe PID= 3384. 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 ****************************************** ------------------------------------ # 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; ---------------------- Al2Cl4Me2 geminal freq ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.28251 -0.00004 0.00001 Cl 0.38123 -0.00047 -1.66803 Al 2.28492 0. -0.00002 Cl 0.38122 -0.00031 1.66804 Cl -2.37567 1.89329 -0.0001 Cl -2.3768 -1.89264 0.00009 C 2.99583 -1.82448 -0.00003 H 3.61842 -1.99793 0.88667 H 2.19226 -2.56827 0.00047 H 3.61757 -1.99823 -0.88727 C 2.99503 1.82478 0.00005 H 3.61788 1.99839 -0.88645 H 2.19117 2.56825 -0.00083 H 3.61638 1.99888 0.8875 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 -1.282505 -0.000039 0.000013 2 17 0 0.381234 -0.000470 -1.668025 3 13 0 2.284922 -0.000004 -0.000022 4 17 0 0.381222 -0.000312 1.668038 5 17 0 -2.375673 1.893288 -0.000101 6 17 0 -2.376798 -1.892644 0.000085 7 6 0 2.995830 -1.824481 -0.000033 8 1 0 3.618417 -1.997934 0.886670 9 1 0 2.192262 -2.568265 0.000468 10 1 0 3.617573 -1.998231 -0.887271 11 6 0 2.995029 1.824782 0.000046 12 1 0 3.617876 1.998389 -0.886446 13 1 0 2.191169 2.568250 -0.000832 14 1 0 3.616375 1.998881 0.887495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.355924 0.000000 3 Al 3.567427 2.531060 0.000000 4 Cl 2.355906 3.336063 2.531106 0.000000 5 Cl 2.186253 3.737489 5.030477 3.737496 0.000000 6 Cl 2.186191 3.737600 5.031274 3.737601 3.785932 7 C 4.651101 3.597961 1.958087 3.598087 6.532599 8 H 5.366263 4.582105 2.560499 3.883357 7.201186 9 H 4.320855 3.557705 2.569932 3.557392 6.385255 10 H 5.365707 3.882591 2.560484 4.582058 7.200694 11 C 4.650513 3.598045 1.958085 3.597937 5.371139 12 H 5.365935 3.883575 2.560486 4.582153 6.059644 13 H 4.320014 3.557207 2.569965 3.557885 4.616451 14 H 5.364917 4.581945 2.560468 3.882298 6.058351 6 7 8 9 10 6 Cl 0.000000 7 C 5.373060 0.000000 8 H 6.061330 1.097243 0.000000 9 H 4.618742 1.094960 1.773288 0.000000 10 H 6.060613 1.097244 1.773941 1.773282 0.000000 11 C 6.532670 3.649263 3.973396 4.465792 3.973704 12 H 7.201541 3.973286 4.372018 4.865524 3.996620 13 H 6.384818 4.465822 4.865669 5.136515 4.865506 14 H 7.200666 3.973774 3.996816 4.865566 4.373408 11 12 13 14 11 C 0.000000 12 H 1.097245 0.000000 13 H 1.094960 1.773287 0.000000 14 H 1.097245 1.773942 1.773279 0.000000 Stoichiometry C2H6Al2Cl4 Framework group C1[X(C2H6Al2Cl4)] Deg. of freedom 36 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 -1.282505 -0.000039 0.000013 2 17 0 0.381234 -0.000470 -1.668025 3 13 0 2.284922 -0.000004 -0.000022 4 17 0 0.381222 -0.000312 1.668038 5 17 0 -2.375673 1.893288 -0.000101 6 17 0 -2.376798 -1.892644 0.000085 7 6 0 2.995830 -1.824481 -0.000033 8 1 0 3.618417 -1.997934 0.886670 9 1 0 2.192262 -2.568265 0.000468 10 1 0 3.617573 -1.998231 -0.887271 11 6 0 2.995029 1.824782 0.000046 12 1 0 3.617876 1.998389 -0.886446 13 1 0 2.191169 2.568250 -0.000832 14 1 0 3.616375 1.998881 0.887495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9062379 0.4750807 0.4122448 Standard basis: 6-31G (6D, 7F) There are 108 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. 108 basis functions, 344 primitive gaussians, 108 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 876.0274321512 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 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) 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) 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) = -2405.68348295 A.U. after 13 cycles Convg = 0.5034D-08 -V/T = 2.0022 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 108 NOA= 56 NOB= 56 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTT 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 230 with in-core refinement. Isotropic polarizability for W= 0.000000 102.63 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56255-101.56253-101.52678-101.52677 -56.18984 Alpha occ. eigenvalues -- -56.11503 -10.18834 -10.18833 -9.49621 -9.49614 Alpha occ. eigenvalues -- -9.46049 -9.46048 -7.25523 -7.25521 -7.25271 Alpha occ. eigenvalues -- -7.25270 -7.24931 -7.24927 -7.22137 -7.22136 Alpha occ. eigenvalues -- -7.21437 -7.21434 -7.21420 -7.21419 -4.27876 Alpha occ. eigenvalues -- -4.20749 -2.83172 -2.83162 -2.83095 -2.76250 Alpha occ. eigenvalues -- -2.76157 -2.75488 -0.87331 -0.85184 -0.82812 Alpha occ. eigenvalues -- -0.82005 -0.71524 -0.70779 -0.48722 -0.45822 Alpha occ. eigenvalues -- -0.43655 -0.42735 -0.42469 -0.42263 -0.41347 Alpha occ. eigenvalues -- -0.40617 -0.39980 -0.36687 -0.36493 -0.36334 Alpha occ. eigenvalues -- -0.35704 -0.33769 -0.33756 -0.32817 -0.32597 Alpha occ. eigenvalues -- -0.31607 Alpha virt. eigenvalues -- -0.07565 -0.04020 -0.01853 -0.00226 0.01962 Alpha virt. eigenvalues -- 0.02516 0.03717 0.06209 0.09565 0.09996 Alpha virt. eigenvalues -- 0.11571 0.13813 0.14030 0.14839 0.15296 Alpha virt. eigenvalues -- 0.19450 0.19509 0.21871 0.22243 0.22775 Alpha virt. eigenvalues -- 0.27195 0.33259 0.37945 0.41987 0.43900 Alpha virt. eigenvalues -- 0.44053 0.45711 0.46855 0.52274 0.55635 Alpha virt. eigenvalues -- 0.56499 0.58629 0.59196 0.60309 0.60675 Alpha virt. eigenvalues -- 0.60756 0.61129 0.63211 0.64735 0.68882 Alpha virt. eigenvalues -- 0.69811 0.69857 0.80783 0.81571 0.90653 Alpha virt. eigenvalues -- 0.92488 0.95780 0.97461 1.00080 1.04323 Alpha virt. eigenvalues -- 1.14654 1.16406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.340077 0.128945 -0.028991 0.128953 0.309428 0.309443 2 Cl 0.128945 17.260902 0.124995 -0.052624 -0.024508 -0.024500 3 Al -0.028991 0.124995 11.184024 0.124985 -0.002836 -0.002835 4 Cl 0.128953 -0.052624 0.124985 17.260900 -0.024508 -0.024501 5 Cl 0.309428 -0.024508 -0.002836 -0.024508 17.065142 -0.024547 6 Cl 0.309443 -0.024500 -0.002835 -0.024501 -0.024547 17.065071 7 C 0.002263 -0.018085 0.367666 -0.018081 -0.000002 -0.000015 8 H 0.000058 0.000323 -0.019480 -0.000062 0.000000 0.000000 9 H -0.000349 -0.001020 -0.009473 -0.001021 0.000000 0.000017 10 H 0.000058 -0.000063 -0.019474 0.000322 0.000000 0.000000 11 C 0.002266 -0.018085 0.367654 -0.018086 -0.000016 -0.000002 12 H 0.000058 -0.000062 -0.019481 0.000323 0.000000 0.000000 13 H -0.000347 -0.001023 -0.009476 -0.001021 0.000017 0.000000 14 H 0.000058 0.000322 -0.019473 -0.000063 0.000000 0.000000 7 8 9 10 11 12 1 Al 0.002263 0.000058 -0.000349 0.000058 0.002266 0.000058 2 Cl -0.018085 0.000323 -0.001020 -0.000063 -0.018085 -0.000062 3 Al 0.367666 -0.019480 -0.009473 -0.019474 0.367654 -0.019481 4 Cl -0.018081 -0.000062 -0.001021 0.000322 -0.018086 0.000323 5 Cl -0.000002 0.000000 0.000000 0.000000 -0.000016 0.000000 6 Cl -0.000015 0.000000 0.000017 0.000000 -0.000002 0.000000 7 C 5.372765 0.359878 0.362091 0.359882 -0.011129 -0.000126 8 H 0.359878 0.521549 -0.022261 -0.021745 -0.000126 -0.000023 9 H 0.362091 -0.022261 0.492196 -0.022263 0.000219 0.000003 10 H 0.359882 -0.021745 -0.022263 0.521532 -0.000126 -0.000043 11 C -0.011129 -0.000126 0.000219 -0.000126 5.372783 0.359876 12 H -0.000126 -0.000023 0.000003 -0.000043 0.359876 0.521559 13 H 0.000219 0.000003 -0.000001 0.000003 0.362095 -0.022260 14 H -0.000125 -0.000043 0.000003 -0.000023 0.359884 -0.021746 13 14 1 Al -0.000347 0.000058 2 Cl -0.001023 0.000322 3 Al -0.009476 -0.019473 4 Cl -0.001021 -0.000063 5 Cl 0.000017 0.000000 6 Cl 0.000000 0.000000 7 C 0.000219 -0.000125 8 H 0.000003 -0.000043 9 H -0.000001 0.000003 10 H 0.000003 -0.000023 11 C 0.362095 0.359884 12 H -0.022260 -0.021746 13 H 0.492182 -0.022263 14 H -0.022263 0.521528 Mulliken atomic charges: 1 1 Al 0.808080 2 Cl -0.375516 3 Al 0.962195 4 Cl -0.375517 5 Cl -0.298170 6 Cl -0.298129 7 C -0.777198 8 H 0.181928 9 H 0.201859 10 H 0.181939 11 C -0.777206 12 H 0.181921 13 H 0.201872 14 H 0.181941 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.808080 2 Cl -0.375516 3 Al 0.962195 4 Cl -0.375517 5 Cl -0.298170 6 Cl -0.298129 7 C -0.211472 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.211472 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Al 1.790821 2 Cl -0.762417 3 Al 1.502724 4 Cl -0.762413 5 Cl -0.567110 6 Cl -0.567101 7 C -0.430847 8 H 0.034167 9 H 0.045258 10 H 0.034173 11 C -0.430855 12 H 0.034163 13 H 0.045264 14 H 0.034176 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.790821 2 Cl -0.762417 3 Al 1.502724 4 Cl -0.762413 5 Cl -0.567110 6 Cl -0.567101 7 C -0.317249 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.317253 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2868.6445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8121 Y= -0.0004 Z= 0.0000 Tot= 5.8121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.4820 YY= -98.6656 ZZ= -95.3036 XY= 0.0006 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6684 YY= -4.5152 ZZ= -1.1532 XY= 0.0006 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.0653 YYY= -0.0097 ZZZ= 0.0005 XYY= 18.0470 XXY= 0.0053 XXZ= -0.0006 XZZ= -0.6600 YZZ= 0.0031 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2304.2870 YYYY= -1036.7675 ZZZZ= -585.7587 XXXY= -0.0153 XXXZ= -0.0069 YYYX= 0.0148 YYYZ= -0.0031 ZZZX= 0.0024 ZZZY= 0.0057 XXYY= -598.1102 XXZZ= -450.7622 YYZZ= -265.3251 XXYZ= 0.0038 YYXZ= 0.0008 ZZXY= 0.0029 N-N= 8.760274321512D+02 E-N=-7.468704404152D+03 KE= 2.400346786443D+03 Exact polarizability: 120.059 0.003 107.819 0.000 0.000 80.001 Approx polarizability: 140.936 0.006 142.504 0.001 0.000 111.181 Full mass-weighted force constant matrix: Low frequencies --- -10.5085 -8.3268 -6.2263 -0.0038 0.0015 0.0045 Low frequencies --- 18.8955 61.8421 77.7790 Diagonal vibrational polarizability: 118.7771377 43.5941880 42.7780409 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 -- 18.6941 61.8409 77.7769 Red. masses -- 6.4029 2.5692 1.5214 Frc consts -- 0.0013 0.0058 0.0054 IR Inten -- 0.1131 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 0.00 0.00 0.00 2 17 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 3 13 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 5 17 0.16 0.06 0.00 0.00 0.00 0.10 0.00 0.00 -0.07 6 17 -0.16 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.07 7 6 0.23 0.16 0.00 0.00 0.00 0.19 0.00 0.00 -0.03 8 1 0.26 0.24 0.00 -0.27 0.00 0.39 -0.33 -0.14 0.18 9 1 0.33 0.06 0.00 0.00 0.00 -0.05 0.00 0.00 -0.44 10 1 0.26 0.24 0.00 0.27 0.00 0.39 0.33 0.14 0.18 11 6 -0.24 0.16 0.00 0.00 0.00 -0.19 0.00 0.00 0.03 12 1 -0.26 0.24 0.00 -0.27 0.00 -0.39 -0.32 0.13 -0.17 13 1 -0.33 0.06 0.00 0.00 0.00 0.05 0.00 0.00 0.42 14 1 -0.26 0.24 0.00 0.27 0.00 -0.39 0.32 -0.13 -0.17 4 5 6 A A A Frequencies -- 78.5818 94.4252 112.0567 Red. masses -- 1.0704 8.3066 3.6870 Frc consts -- 0.0039 0.0436 0.0273 IR Inten -- 0.0106 2.9435 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 2 17 0.01 0.00 0.02 -0.06 0.00 -0.06 0.00 0.16 0.00 3 13 0.00 0.00 0.01 -0.14 0.00 0.00 0.00 0.00 0.00 4 17 -0.01 0.00 0.02 -0.06 0.00 0.06 0.00 -0.16 0.00 5 17 0.00 0.00 -0.02 0.23 0.11 0.00 0.00 0.00 -0.06 6 17 0.00 0.00 -0.01 0.23 -0.11 0.00 0.00 0.00 0.06 7 6 0.00 0.00 -0.02 -0.28 -0.05 0.00 0.00 0.00 0.17 8 1 0.33 0.10 -0.24 -0.30 -0.12 0.00 0.20 0.19 0.07 9 1 0.00 0.00 0.36 -0.36 0.04 0.00 0.00 0.00 0.52 10 1 -0.33 -0.10 -0.24 -0.30 -0.12 0.00 -0.20 -0.19 0.07 11 6 0.00 0.00 -0.02 -0.28 0.05 0.00 0.00 0.00 -0.17 12 1 -0.34 0.11 -0.24 -0.30 0.12 0.00 0.20 -0.19 -0.07 13 1 0.00 0.00 0.37 -0.36 -0.04 0.00 0.00 0.00 -0.52 14 1 0.34 -0.11 -0.24 -0.30 0.12 0.00 -0.20 0.19 -0.07 7 8 9 A A A Frequencies -- 117.5246 122.5693 138.4441 Red. masses -- 6.5354 7.8872 4.4632 Frc consts -- 0.0532 0.0698 0.0504 IR Inten -- 0.0623 2.9677 12.0081 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.16 0.00 0.00 0.00 0.23 0.12 0.00 0.00 2 17 0.00 -0.04 0.00 -0.03 0.00 0.19 0.10 0.00 -0.03 3 13 0.00 -0.18 0.00 0.00 0.00 -0.07 0.05 0.00 0.00 4 17 0.00 -0.04 0.00 0.03 0.00 0.19 0.10 0.00 0.03 5 17 -0.17 0.08 0.00 0.00 0.00 -0.17 -0.06 -0.11 0.00 6 17 0.17 0.08 0.00 0.00 0.00 -0.17 -0.06 0.11 0.00 7 6 0.25 -0.09 0.00 0.00 0.00 -0.19 -0.22 -0.11 0.00 8 1 0.29 0.03 0.00 -0.16 -0.17 -0.11 -0.26 -0.24 0.00 9 1 0.38 -0.22 0.00 0.00 0.00 -0.48 -0.38 0.07 0.00 10 1 0.29 0.03 0.00 0.16 0.17 -0.11 -0.26 -0.24 0.00 11 6 -0.25 -0.09 0.00 0.00 0.00 -0.19 -0.22 0.11 0.00 12 1 -0.29 0.03 0.00 0.16 -0.17 -0.11 -0.26 0.24 0.00 13 1 -0.38 -0.22 0.00 0.00 0.00 -0.48 -0.38 -0.07 0.00 14 1 -0.29 0.03 0.00 -0.16 0.17 -0.11 -0.26 0.24 0.00 10 11 12 A A A Frequencies -- 152.6322 164.9694 197.7412 Red. masses -- 3.6794 8.7512 26.5125 Frc consts -- 0.0505 0.1403 0.6108 IR Inten -- 0.0687 19.6395 11.9955 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.12 0.00 -0.13 0.00 0.00 0.00 0.08 2 17 0.07 0.00 0.02 0.00 0.23 0.00 0.50 0.00 0.06 3 13 0.00 0.00 0.20 0.00 -0.17 0.00 0.00 0.00 -0.51 4 17 -0.07 0.00 0.02 0.00 0.23 0.00 -0.50 0.00 0.06 5 17 0.00 0.00 0.04 0.13 -0.07 0.00 0.00 0.00 0.13 6 17 0.00 0.00 0.04 -0.13 -0.07 0.00 0.00 0.00 0.13 7 6 0.00 0.00 -0.19 0.22 -0.10 0.00 0.00 0.00 -0.07 8 1 0.01 -0.27 -0.25 0.26 0.02 0.00 -0.13 0.16 0.05 9 1 0.00 0.00 -0.41 0.37 -0.26 0.00 0.00 0.00 -0.06 10 1 -0.01 0.27 -0.25 0.26 0.02 0.00 0.13 -0.16 0.05 11 6 0.00 0.00 -0.19 -0.22 -0.10 0.00 0.00 0.00 -0.07 12 1 -0.01 -0.27 -0.25 -0.26 0.02 0.00 0.13 0.16 0.05 13 1 0.00 0.00 -0.41 -0.37 -0.26 0.00 0.00 0.00 -0.06 14 1 0.01 0.27 -0.25 -0.26 0.02 0.00 -0.13 -0.16 0.05 13 14 15 A A A Frequencies -- 198.9481 258.3228 296.9411 Red. masses -- 9.2350 13.6298 34.1940 Frc consts -- 0.2154 0.5359 1.7764 IR Inten -- 0.2239 138.5139 9.8789 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.07 0.00 0.00 -0.21 0.00 0.00 2 17 0.04 0.00 0.22 -0.25 0.00 -0.17 0.27 0.00 -0.45 3 13 0.24 0.00 0.00 0.46 0.00 0.00 0.05 0.00 0.00 4 17 0.04 0.00 -0.22 -0.25 0.00 0.17 0.27 0.00 0.45 5 17 -0.02 0.16 0.00 0.02 -0.02 0.00 -0.22 0.39 0.00 6 17 -0.02 -0.16 0.00 0.02 0.02 0.00 -0.22 -0.39 0.00 7 6 -0.08 -0.14 0.00 0.10 -0.19 0.00 0.02 -0.03 0.00 8 1 -0.14 -0.32 0.00 0.04 -0.35 0.01 0.01 -0.05 0.00 9 1 -0.30 0.09 0.00 -0.12 0.05 0.00 -0.01 0.00 0.00 10 1 -0.14 -0.32 0.00 0.04 -0.34 -0.01 0.01 -0.05 0.00 11 6 -0.08 0.14 0.00 0.10 0.19 0.00 0.02 0.03 0.00 12 1 -0.14 0.32 0.00 0.04 0.35 -0.01 0.01 0.05 0.00 13 1 -0.30 -0.10 0.00 -0.12 -0.05 0.00 -0.01 0.00 0.00 14 1 -0.14 0.32 0.00 0.04 0.34 0.01 0.01 0.05 0.00 16 17 18 A A A Frequencies -- 349.3850 466.0891 553.3804 Red. masses -- 17.5545 26.1980 28.6300 Frc consts -- 1.2625 3.3532 5.1656 IR Inten -- 109.9171 204.7175 130.0081 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.60 0.78 0.00 0.00 0.00 0.85 0.00 2 17 0.10 0.00 -0.28 -0.10 0.00 0.12 0.00 -0.02 0.00 3 13 0.00 0.00 0.23 -0.03 0.00 0.00 0.00 -0.01 0.00 4 17 -0.10 0.00 -0.28 -0.10 0.00 -0.12 0.00 -0.02 0.00 5 17 0.00 0.00 -0.03 -0.18 0.28 0.00 0.17 -0.32 0.00 6 17 0.00 0.00 -0.03 -0.18 -0.28 0.00 -0.17 -0.32 0.00 7 6 0.00 0.00 -0.01 -0.04 0.10 0.00 0.00 0.02 0.00 8 1 0.11 -0.25 -0.13 -0.02 0.15 0.00 -0.01 -0.02 0.00 9 1 0.00 0.00 -0.15 0.04 0.01 0.00 -0.05 0.07 0.00 10 1 -0.11 0.25 -0.13 -0.02 0.15 0.00 -0.01 -0.02 0.00 11 6 0.00 0.00 -0.01 -0.04 -0.10 0.00 0.00 0.01 0.00 12 1 -0.11 -0.25 -0.13 -0.02 -0.15 0.00 0.01 -0.02 0.00 13 1 0.00 0.00 -0.15 0.04 -0.01 0.00 0.05 0.07 0.00 14 1 0.11 0.25 -0.13 -0.02 -0.15 0.00 0.01 -0.02 0.00 19 20 21 A A A Frequencies -- 558.3263 697.5872 728.5107 Red. masses -- 4.3310 1.9464 1.1843 Frc consts -- 0.7955 0.5581 0.3703 IR Inten -- 16.1642 2.5269 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.15 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.11 0.33 0.00 0.12 -0.10 0.00 0.00 0.00 0.09 8 1 -0.13 0.24 0.00 0.00 -0.41 0.02 0.18 -0.42 -0.14 9 1 -0.19 0.42 0.00 -0.24 0.28 0.00 0.00 0.00 -0.18 10 1 -0.13 0.24 0.00 0.00 -0.41 -0.02 -0.18 0.42 -0.14 11 6 -0.11 -0.33 0.00 -0.12 -0.10 0.00 0.00 0.00 -0.09 12 1 -0.13 -0.24 0.00 0.00 -0.41 0.02 0.18 0.42 0.14 13 1 -0.19 -0.42 0.00 0.24 0.28 0.00 0.00 0.00 0.18 14 1 -0.13 -0.24 0.00 0.00 -0.41 -0.02 -0.18 -0.42 0.14 22 23 24 A A A Frequencies -- 774.2398 810.3963 831.3166 Red. masses -- 2.1111 1.3209 1.3202 Frc consts -- 0.7456 0.5111 0.5375 IR Inten -- 67.7151 114.0238 180.4944 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 2 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.15 0.00 0.00 0.00 0.05 0.05 0.00 0.00 4 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.15 0.00 0.00 0.00 -0.10 -0.10 -0.03 0.00 8 1 0.10 0.17 -0.02 -0.19 0.41 0.13 0.06 0.32 -0.03 9 1 0.33 -0.52 0.00 0.00 0.00 0.19 0.30 -0.44 0.00 10 1 0.10 0.17 0.02 0.19 -0.41 0.13 0.06 0.32 0.03 11 6 0.04 -0.15 0.00 0.00 0.00 -0.10 -0.10 0.03 0.00 12 1 -0.10 0.17 -0.02 0.19 0.41 0.13 0.06 -0.32 0.03 13 1 -0.33 -0.52 0.00 0.00 0.00 0.19 0.30 0.44 0.00 14 1 -0.10 0.17 0.02 -0.19 -0.41 0.13 0.06 -0.32 -0.03 25 26 27 A A A Frequencies -- 1327.9218 1331.2536 1492.4477 Red. masses -- 1.1972 1.1846 1.0563 Frc consts -- 1.2439 1.2369 1.3863 IR Inten -- 45.7328 8.3355 2.3538 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.09 0.00 0.03 -0.08 0.00 0.04 0.02 0.00 8 1 0.07 -0.37 -0.14 -0.07 0.37 0.14 -0.38 -0.03 0.27 9 1 0.29 -0.29 0.00 -0.29 0.29 0.00 0.19 -0.16 0.00 10 1 0.07 -0.37 0.14 -0.07 0.37 -0.14 -0.38 -0.03 -0.27 11 6 0.03 0.09 0.00 0.03 0.08 0.00 -0.04 0.02 0.00 12 1 -0.07 -0.37 -0.14 -0.07 -0.37 -0.14 0.38 -0.03 0.27 13 1 -0.29 -0.29 0.00 -0.29 -0.29 0.00 -0.19 -0.16 0.00 14 1 -0.07 -0.37 0.14 -0.07 -0.37 0.14 0.38 -0.03 -0.27 28 29 30 A A A Frequencies -- 1495.0089 1497.3230 1504.3120 Red. masses -- 1.0600 1.0533 1.0536 Frc consts -- 1.3958 1.3913 1.4047 IR Inten -- 0.0000 5.2688 12.1669 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.05 -0.04 -0.02 0.00 0.00 0.00 0.05 8 1 -0.19 -0.27 0.05 0.38 0.03 -0.27 0.18 0.28 -0.05 9 1 0.00 0.00 0.52 -0.19 0.17 0.00 0.00 0.00 -0.52 10 1 0.18 0.27 0.05 0.38 0.03 0.27 -0.18 -0.28 -0.04 11 6 0.00 0.00 0.05 -0.04 0.02 0.00 0.00 0.00 0.05 12 1 -0.19 0.27 -0.05 0.38 -0.03 0.27 -0.18 0.28 -0.05 13 1 0.00 0.00 -0.52 -0.19 -0.17 0.00 0.00 0.00 -0.52 14 1 0.18 -0.27 -0.05 0.38 -0.03 -0.27 0.18 -0.28 -0.04 31 32 33 A A A Frequencies -- 3043.9849 3045.3841 3126.5632 Red. masses -- 1.0336 1.0336 1.0973 Frc consts -- 5.6429 5.6478 6.3202 IR Inten -- 3.3681 2.6841 0.0010 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.03 0.00 0.02 -0.03 0.00 0.00 0.00 -0.06 8 1 0.24 -0.06 0.36 -0.24 0.06 -0.36 0.29 -0.08 0.39 9 1 -0.26 -0.22 0.00 0.26 0.22 0.00 0.00 0.00 -0.02 10 1 0.24 -0.06 -0.36 -0.24 0.06 0.36 -0.29 0.08 0.39 11 6 0.02 0.03 0.00 0.02 0.03 0.00 0.00 0.00 0.06 12 1 -0.24 -0.06 0.36 -0.24 -0.06 0.36 0.29 0.08 -0.40 13 1 0.26 -0.22 0.00 0.26 -0.22 0.00 0.00 0.00 0.02 14 1 -0.24 -0.06 -0.36 -0.24 -0.06 -0.36 -0.29 -0.08 -0.40 34 35 36 A A A Frequencies -- 3127.2717 3145.7625 3145.9852 Red. masses -- 1.0974 1.0975 1.0979 Frc consts -- 6.3235 6.3988 6.4020 IR Inten -- 11.5244 0.7623 8.7272 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.06 -0.06 -0.03 0.00 0.06 0.03 0.00 8 1 -0.29 0.08 -0.40 0.12 -0.05 0.20 -0.12 0.05 -0.20 9 1 0.00 0.00 0.02 0.45 0.42 0.00 -0.45 -0.42 0.00 10 1 0.29 -0.08 -0.40 0.12 -0.05 -0.20 -0.12 0.05 0.20 11 6 0.00 0.00 0.06 0.06 -0.03 0.00 0.06 -0.03 0.00 12 1 0.29 0.08 -0.39 -0.12 -0.05 0.20 -0.12 -0.05 0.20 13 1 0.00 0.00 0.02 -0.45 0.42 0.00 -0.45 0.42 0.00 14 1 -0.29 -0.08 -0.39 -0.12 -0.05 -0.20 -0.12 -0.05 -0.20 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 223.88544 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1991.465073798.809904377.83879 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) 0.04349 0.02280 0.01978 Rotational constants (GHZ): 0.90624 0.47508 0.41224 Zero-point vibrational energy 210207.3 (Joules/Mol) 50.24075 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.90 88.98 111.90 113.06 135.86 (Kelvin) 161.22 169.09 176.35 199.19 219.60 237.35 284.51 286.24 371.67 427.23 502.69 670.60 796.19 803.31 1003.67 1048.16 1113.96 1165.98 1196.08 1910.58 1915.37 2147.30 2150.98 2154.31 2164.37 4379.61 4381.62 4498.42 4499.44 4526.05 4526.37 Zero-point correction= 0.080064 (Hartree/Particle) Thermal correction to Energy= 0.094431 Thermal correction to Enthalpy= 0.095375 Thermal correction to Gibbs Free Energy= 0.035669 Sum of electronic and zero-point Energies= -2405.603419 Sum of electronic and thermal Energies= -2405.589052 Sum of electronic and thermal Enthalpies= -2405.588108 Sum of electronic and thermal Free Energies= -2405.647814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.256 43.683 125.662 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.120 Rotational 0.889 2.981 31.871 Vibrational 57.479 37.722 51.670 Vibration 1 0.593 1.986 6.768 Vibration 2 0.597 1.973 4.398 Vibration 3 0.599 1.964 3.946 Vibration 4 0.600 1.964 3.926 Vibration 5 0.603 1.953 3.566 Vibration 6 0.607 1.939 3.233 Vibration 7 0.608 1.935 3.141 Vibration 8 0.610 1.930 3.059 Vibration 9 0.614 1.915 2.825 Vibration 10 0.619 1.900 2.639 Vibration 11 0.623 1.885 2.492 Vibration 12 0.637 1.843 2.154 Vibration 13 0.637 1.841 2.143 Vibration 14 0.667 1.749 1.673 Vibration 15 0.691 1.679 1.434 Vibration 16 0.727 1.577 1.169 Vibration 17 0.823 1.325 0.749 Vibration 18 0.909 1.132 0.537 Vibration 19 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.392148D-16 -16.406550 -37.777477 Total V=0 0.263109D+21 20.420136 47.019100 Vib (Bot) 0.144567D-30 -30.839930 -71.011564 Vib (Bot) 1 0.110813D+02 1.044589 2.405255 Vib (Bot) 2 0.333853D+01 0.523555 1.205531 Vib (Bot) 3 0.264878D+01 0.423045 0.974097 Vib (Bot) 4 0.262132D+01 0.418521 0.963680 Vib (Bot) 5 0.217572D+01 0.337603 0.777360 Vib (Bot) 6 0.182695D+01 0.261726 0.602645 Vib (Bot) 7 0.173984D+01 0.240508 0.553791 Vib (Bot) 8 0.166628D+01 0.221748 0.510593 Vib (Bot) 9 0.146933D+01 0.167120 0.384809 Vib (Bot) 10 0.132746D+01 0.123023 0.283270 Vib (Bot) 11 0.122357D+01 0.087630 0.201776 Vib (Bot) 12 0.100923D+01 0.003991 0.009189 Vib (Bot) 13 0.100265D+01 0.001149 0.002647 Vib (Bot) 14 0.752514D+00 -0.123485 -0.284336 Vib (Bot) 15 0.641551D+00 -0.192769 -0.443866 Vib (Bot) 16 0.528280D+00 -0.277136 -0.638129 Vib (Bot) 17 0.363083D+00 -0.439994 -1.013125 Vib (Bot) 18 0.282668D+00 -0.548724 -1.263483 Vib (Bot) 19 0.278826D+00 -0.554667 -1.277169 Vib (V=0) 0.969963D+06 5.986755 13.785013 Vib (V=0) 1 0.115925D+02 1.064178 2.450361 Vib (V=0) 2 0.387577D+01 0.588357 1.354743 Vib (V=0) 3 0.319555D+01 0.504546 1.161760 Vib (V=0) 4 0.316858D+01 0.500865 1.153285 Vib (V=0) 5 0.273243D+01 0.436550 1.005193 Vib (V=0) 6 0.239413D+01 0.379148 0.873020 Vib (V=0) 7 0.231026D+01 0.363660 0.837359 Vib (V=0) 8 0.223968D+01 0.350186 0.806333 Vib (V=0) 9 0.205208D+01 0.312194 0.718852 Vib (V=0) 10 0.191851D+01 0.282963 0.651547 Vib (V=0) 11 0.182179D+01 0.260499 0.599821 Vib (V=0) 12 0.162630D+01 0.211200 0.486307 Vib (V=0) 13 0.162041D+01 0.209624 0.482676 Vib (V=0) 14 0.140348D+01 0.147206 0.338955 Vib (V=0) 15 0.131338D+01 0.118391 0.272604 Vib (V=0) 16 0.122738D+01 0.088979 0.204881 Vib (V=0) 17 0.111792D+01 0.048412 0.111473 Vib (V=0) 18 0.107437D+01 0.031154 0.071735 Vib (V=0) 19 0.107249D+01 0.030393 0.069982 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131672D+09 8.119494 18.695826 Rotational 0.206009D+07 6.313886 14.538261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000012024 0.000013877 -0.000000455 2 17 -0.000008979 -0.000000711 -0.000018210 3 13 0.000000439 -0.000000518 0.000001614 4 17 -0.000007495 -0.000000604 0.000017048 5 17 0.000017493 0.000010837 0.000000067 6 17 0.000012839 -0.000022629 0.000000084 7 6 -0.000020392 -0.000003556 0.000000169 8 1 0.000003883 -0.000002281 -0.000001873 9 1 0.000010353 -0.000000681 -0.000000183 10 1 0.000004215 -0.000002206 0.000002050 11 6 -0.000017853 0.000004186 -0.000000568 12 1 0.000003775 0.000002867 0.000002366 13 1 0.000009259 -0.000001027 0.000000380 14 1 0.000004488 0.000002445 -0.000002490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022629 RMS 0.000008825 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Al -0.000012( 1) 0.000014( 15) 0.000000( 29) 2 Cl -0.000009( 2) -0.000001( 16) -0.000018( 30) 3 Al 0.000000( 3) -0.000001( 17) 0.000002( 31) 4 Cl -0.000007( 4) -0.000001( 18) 0.000017( 32) 5 Cl 0.000017( 5) 0.000011( 19) 0.000000( 33) 6 Cl 0.000013( 6) -0.000023( 20) 0.000000( 34) 7 C -0.000020( 7) -0.000004( 21) 0.000000( 35) 8 H 0.000004( 8) -0.000002( 22) -0.000002( 36) 9 H 0.000010( 9) -0.000001( 23) 0.000000( 37) 10 H 0.000004( 10) -0.000002( 24) 0.000002( 38) 11 C -0.000018( 11) 0.000004( 25) -0.000001( 39) 12 H 0.000004( 12) 0.000003( 26) 0.000002( 40) 13 H 0.000009( 13) -0.000001( 27) 0.000000( 41) 14 H 0.000004( 14) 0.000002( 28) -0.000002( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000022629 RMS 0.000008825 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 --- 0.00012 0.00021 0.00026 0.00136 0.00201 Eigenvalues --- 0.00400 0.00492 0.01051 0.01164 0.01717 Eigenvalues --- 0.02620 0.02719 0.03307 0.03479 0.03676 Eigenvalues --- 0.04340 0.06295 0.07345 0.10706 0.10784 Eigenvalues --- 0.10969 0.11019 0.11502 0.12793 0.12977 Eigenvalues --- 0.15628 0.19970 0.24965 0.30273 0.34248 Eigenvalues --- 0.53785 0.58541 0.74638 0.76239 0.77052 Eigenvalues --- 0.79372 Angle between quadratic step and forces= 71.12 degrees. Linear search not attempted -- first point. TrRot= 0.000228 -0.000088 -0.000036 0.000033 -0.000010 0.000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.42358 -0.00001 0.00000 0.00000 0.00023 -2.42336 Y1 -0.00007 0.00001 0.00000 0.00015 -0.00010 -0.00018 Z1 0.00002 0.00000 0.00000 -0.00005 -0.00011 -0.00008 X2 0.72043 -0.00001 0.00000 -0.00037 -0.00011 0.72032 Y2 -0.00089 0.00000 0.00000 0.00086 0.00082 -0.00007 Z2 -3.15211 -0.00002 0.00000 -0.00043 -0.00046 -3.15257 X3 4.31788 0.00000 0.00000 -0.00058 -0.00035 4.31752 Y3 -0.00001 0.00000 0.00000 0.00006 0.00026 0.00025 Z3 -0.00004 0.00000 0.00000 0.00007 0.00008 0.00004 X4 0.72041 -0.00001 0.00000 -0.00040 -0.00020 0.72021 Y4 -0.00059 0.00000 0.00000 0.00074 0.00070 0.00012 Z4 3.15214 0.00002 0.00000 0.00040 0.00037 3.15251 X5 -4.48937 0.00002 0.00000 0.00039 0.00038 -4.48899 Y5 3.57780 0.00001 0.00000 0.00034 -0.00005 3.57775 Z5 -0.00019 0.00000 0.00000 0.00005 -0.00004 -0.00023 X6 -4.49150 0.00001 0.00000 0.00249 0.00296 -4.48854 Y6 -3.57658 -0.00002 0.00000 -0.00140 -0.00178 -3.57836 Z6 0.00016 0.00000 0.00000 -0.00009 -0.00018 -0.00001 X7 5.66130 -0.00002 0.00000 -0.00143 -0.00097 5.66033 Y7 -3.44777 0.00000 0.00000 -0.00030 -0.00001 -3.44778 Z7 -0.00006 0.00000 0.00000 0.00020 0.00022 0.00016 X8 6.83782 0.00000 0.00000 -0.00222 -0.00176 6.83606 Y8 -3.77555 0.00000 0.00000 -0.00077 -0.00040 -3.77595 Z8 1.67556 0.00000 0.00000 0.00067 0.00071 1.67627 X9 4.14277 0.00001 0.00000 -0.00158 -0.00103 4.14174 Y9 -4.85332 0.00000 0.00000 -0.00009 0.00010 -4.85322 Z9 0.00088 0.00000 0.00000 -0.00071 -0.00071 0.00018 X10 6.83622 0.00000 0.00000 -0.00061 -0.00012 6.83610 Y10 -3.77611 0.00000 0.00000 -0.00031 0.00006 -3.77605 Z10 -1.67670 0.00000 0.00000 0.00076 0.00079 -1.67591 X11 5.65978 -0.00002 0.00000 0.00011 0.00011 5.65989 Y11 3.44834 0.00000 0.00000 -0.00018 0.00011 3.44845 Z11 0.00009 0.00000 0.00000 -0.00014 -0.00012 -0.00004 X12 6.83679 0.00000 0.00000 -0.00114 -0.00115 6.83565 Y12 3.77641 0.00000 0.00000 -0.00001 0.00036 3.77677 Z12 -1.67514 0.00000 0.00000 -0.00100 -0.00097 -1.67611 X13 4.14071 0.00001 0.00000 0.00051 0.00042 4.14112 Y13 4.85329 0.00000 0.00000 0.00022 0.00041 4.85370 Z13 -0.00157 0.00000 0.00000 0.00145 0.00145 -0.00012 X14 6.83396 0.00000 0.00000 0.00164 0.00160 6.83556 Y14 3.77734 0.00000 0.00000 -0.00083 -0.00047 3.77687 Z14 1.67712 0.00000 0.00000 -0.00108 -0.00105 1.67608 Item Value Threshold Converged? 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 6 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 17:44:37 2011.