Entering Link 1 = C:\G09W\l1.exe PID= 3736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 31-Oct-2011 ****************************************** %chk=H:\3rdyearlab\mini project\new and last attempt\XEF3CL GEMOPT#.chk ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=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=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- XeF3Cl geom opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe 0. 0. 0.26436 F 0. 2.10139 0.2804 F 0. 0. 2.40668 F 0. -2.10139 0.2804 Cl 0. 0. -2.41074 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 54 0 0.000000 0.000000 0.264358 2 9 0 0.000000 2.101392 0.280397 3 9 0 0.000000 0.000000 2.406683 4 9 0 0.000000 -2.101392 0.280397 5 17 0 0.000000 0.000000 -2.410742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.101453 0.000000 3 F 2.142325 2.989472 0.000000 4 F 2.101453 4.202784 2.989472 0.000000 5 Cl 2.675100 3.414393 4.817425 3.414393 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.264358 2 9 0 0.000000 2.101392 0.280397 3 9 0 0.000000 0.000000 2.406683 4 9 0 0.000000 -2.101392 0.280397 5 17 0 0.000000 0.000000 -2.410742 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0120068 1.5537752 1.0250120 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 130.4471590906 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 Defaulting to unpruned grid for atomic number 54. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 54. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1378971. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -329.640999300 A.U. after 20 cycles Convg = 0.3466D-08 -V/T = 2.0713 Range of M.O.s used for correlation: 1 43 NBasis= 43 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 43 NOA= 21 NOB= 21 NVA= 22 NVB= 22 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 54. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 54. Keep R1 ints in memory in canonical form, NReq=1249091. Defaulting to unpruned grid for atomic number 54. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.08D-15 6.67D-09 XBig12= 8.22D+02 2.67D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.08D-15 6.67D-09 XBig12= 2.29D+02 5.20D+00. 15 vectors produced by pass 2 Test12= 3.08D-15 6.67D-09 XBig12= 5.08D+00 8.40D-01. 15 vectors produced by pass 3 Test12= 3.08D-15 6.67D-09 XBig12= 1.54D-01 1.36D-01. 15 vectors produced by pass 4 Test12= 3.08D-15 6.67D-09 XBig12= 3.24D-04 1.03D-02. 9 vectors produced by pass 5 Test12= 3.08D-15 6.67D-09 XBig12= 6.89D-07 2.97D-04. 4 vectors produced by pass 6 Test12= 3.08D-15 6.67D-09 XBig12= 4.62D-10 6.26D-06. 1 vectors produced by pass 7 Test12= 3.08D-15 6.67D-09 XBig12= 2.01D-13 1.51D-07. Inverted reduced A of dimension 89 with in-core refinement. Isotropic polarizability for W= 0.000000 56.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.73012 -24.73012 -24.72600 -1.19906 -1.18223 Alpha occ. eigenvalues -- -1.16643 -0.96790 -0.83043 -0.58837 -0.57449 Alpha occ. eigenvalues -- -0.53902 -0.43847 -0.43349 -0.43284 -0.42540 Alpha occ. eigenvalues -- -0.42335 -0.41768 -0.40383 -0.37758 -0.36034 Alpha occ. eigenvalues -- -0.35780 Alpha virt. eigenvalues -- -0.25262 -0.22795 0.33852 0.36563 0.42383 Alpha virt. eigenvalues -- 0.60288 0.64823 0.67364 0.74667 0.74883 Alpha virt. eigenvalues -- 0.78478 0.81238 0.82933 0.83859 0.88855 Alpha virt. eigenvalues -- 0.90545 0.93941 1.27732 1.46641 1.67555 Alpha virt. eigenvalues -- 5.14563 13.65514 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -24.73012 -24.73012 -24.72600 -1.19906 -1.18223 1 1 Xe 1S 0.00000 -0.00001 -0.00001 0.13994 0.00000 2 2S 0.00000 0.00029 0.00020 0.19754 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY -0.00010 0.00000 0.00000 0.00000 0.08060 5 3PZ 0.00000 -0.00001 -0.00016 0.01972 0.00000 6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00096 0.00000 0.00000 0.00000 0.03711 8 4PZ 0.00000 0.00005 0.00075 0.00775 0.00000 9 2 F 1S 0.70647 0.70647 0.00002 -0.14344 -0.17512 10 2S 0.00314 0.00294 0.00002 0.30927 0.37957 11 3S -0.00148 -0.00101 -0.00005 0.29341 0.35999 12 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PY -0.00049 -0.00044 0.00000 -0.05223 -0.05551 14 4PZ -0.00001 -0.00001 0.00002 -0.00072 -0.00155 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00050 0.00025 0.00003 -0.02513 -0.02594 17 5PZ 0.00001 0.00000 -0.00009 -0.00091 -0.00112 18 3 F 1S 0.00000 -0.00002 0.99910 -0.10702 0.00000 19 2S 0.00000 0.00003 0.00428 0.23305 0.00000 20 3S 0.00000 -0.00007 -0.00176 0.21199 0.00000 21 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PY 0.00002 0.00000 0.00000 0.00000 0.00232 23 4PZ 0.00000 0.00000 -0.00056 -0.03938 0.00000 24 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PY -0.00012 0.00000 0.00000 0.00000 -0.00041 26 5PZ 0.00000 0.00005 0.00049 -0.01275 0.00000 27 4 F 1S -0.70647 0.70647 0.00002 -0.14344 0.17512 28 2S -0.00314 0.00294 0.00002 0.30927 -0.37957 29 3S 0.00148 -0.00101 -0.00005 0.29341 -0.35999 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY -0.00049 0.00044 0.00000 0.05223 -0.05551 32 4PZ 0.00001 -0.00001 0.00002 -0.00072 0.00155 33 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5PY 0.00050 -0.00025 -0.00003 0.02513 -0.02594 35 5PZ -0.00001 0.00000 -0.00009 -0.00091 0.00112 36 5 Cl 1S 0.00000 -0.00001 -0.00013 0.00899 0.00000 37 2S 0.00000 0.00000 0.00031 0.00209 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00003 0.00000 0.00000 0.00000 0.00061 40 3PZ 0.00000 0.00000 -0.00007 0.00540 0.00000 41 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PY -0.00010 0.00000 0.00000 0.00000 0.00032 43 4PZ 0.00000 0.00000 0.00026 -0.00147 0.00000 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.16643 -0.96790 -0.83043 -0.58837 -0.57449 1 1 Xe 1S 0.00927 0.38643 -0.09339 0.00000 -0.00831 2 2S 0.01448 0.58116 -0.14864 0.00000 -0.02197 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.48482 0.00000 5 3PZ 0.04484 -0.02994 -0.07253 0.00000 0.49326 6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.21002 0.00000 8 4PZ 0.02452 -0.03680 -0.04085 0.00000 0.29077 9 2 F 1S 0.08620 0.06703 -0.01013 0.04866 -0.00062 10 2S -0.18440 -0.14174 0.02201 -0.11693 0.00160 11 3S -0.18587 -0.17806 0.02899 -0.13347 0.00158 12 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PY 0.02217 -0.04134 0.01763 -0.31846 0.00242 14 4PZ 0.00229 -0.00207 -0.00665 -0.00240 0.10837 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.01792 0.00595 0.00491 -0.14699 0.00149 17 5PZ 0.00034 0.00192 -0.00033 -0.00147 0.04441 18 3 F 1S -0.22042 0.05648 -0.01804 0.00000 0.04801 19 2S 0.47667 -0.12257 0.03670 0.00000 -0.11125 20 3S 0.45971 -0.14047 0.05719 0.00000 -0.14785 21 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 0.07607 0.00000 23 4PZ -0.05735 -0.03495 0.02929 0.00000 -0.33335 24 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PY 0.00000 0.00000 0.00000 0.03357 0.00000 26 5PZ -0.03374 -0.00055 0.00038 0.00000 -0.14489 27 4 F 1S 0.08620 0.06703 -0.01013 -0.04866 -0.00062 28 2S -0.18440 -0.14174 0.02201 0.11693 0.00160 29 3S -0.18587 -0.17806 0.02899 0.13347 0.00158 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY -0.02217 0.04134 -0.01763 -0.31846 -0.00242 32 4PZ 0.00229 -0.00207 -0.00665 0.00240 0.10837 33 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5PY -0.01792 -0.00595 -0.00491 -0.14699 -0.00149 35 5PZ 0.00034 0.00192 -0.00033 0.00147 0.04441 36 5 Cl 1S -0.00304 0.10150 0.58309 0.00000 0.13297 37 2S 0.00242 0.05003 0.41714 0.00000 0.12597 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.02103 0.00000 40 3PZ -0.00290 0.03414 0.04138 0.00000 -0.12019 41 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 0.02013 0.00000 43 4PZ 0.00514 0.00263 0.05419 0.00000 -0.10406 11 12 13 14 15 (B1)--O (B2)--O (A1)--O (A2)--O (B1)--O Eigenvalues -- -0.53902 -0.43847 -0.43349 -0.43284 -0.42540 1 1 Xe 1S 0.00000 0.00000 0.03378 0.00000 0.00000 2 2S 0.00000 0.00000 0.07244 0.00000 0.00000 3 3PX 0.55584 0.00000 0.00000 0.00000 0.03572 4 3PY 0.00000 -0.01305 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00589 0.00000 0.00000 6 4PX 0.39248 0.00000 0.00000 0.00000 0.02356 7 4PY 0.00000 0.01694 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 -0.07910 0.00000 0.00000 9 2 F 1S 0.00000 -0.00119 -0.01091 0.00000 0.00000 10 2S 0.00000 0.00468 0.03759 0.00000 0.00000 11 3S 0.00000 -0.00351 -0.00137 0.00000 0.00000 12 4PX 0.17159 0.00000 0.00000 0.53069 -0.32631 13 4PY 0.00000 0.03839 0.36808 0.00000 0.00000 14 4PZ 0.00000 0.44530 -0.28441 0.00000 0.00000 15 5PX 0.07487 0.00000 0.00000 0.27354 -0.16454 16 5PY 0.00000 0.02232 0.20941 0.00000 0.00000 17 5PZ 0.00000 0.23684 -0.13697 0.00000 0.00000 18 3 F 1S 0.00000 0.00000 0.00842 0.00000 0.00000 19 2S 0.00000 0.00000 -0.03302 0.00000 0.00000 20 3S 0.00000 0.00000 0.01471 0.00000 0.00000 21 4PX 0.14594 0.00000 0.00000 0.00000 0.59796 22 4PY 0.00000 0.37051 0.00000 0.00000 0.00000 23 4PZ 0.00000 0.00000 -0.31388 0.00000 0.00000 24 5PX 0.06214 0.00000 0.00000 0.00000 0.30220 25 5PY 0.00000 0.20143 0.00000 0.00000 0.00000 26 5PZ 0.00000 0.00000 -0.18520 0.00000 0.00000 27 4 F 1S 0.00000 0.00119 -0.01091 0.00000 0.00000 28 2S 0.00000 -0.00468 0.03759 0.00000 0.00000 29 3S 0.00000 0.00351 -0.00137 0.00000 0.00000 30 4PX 0.17159 0.00000 0.00000 -0.53069 -0.32631 31 4PY 0.00000 0.03839 -0.36808 0.00000 0.00000 32 4PZ 0.00000 -0.44530 -0.28441 0.00000 0.00000 33 5PX 0.07487 0.00000 0.00000 -0.27354 -0.16454 34 5PY 0.00000 0.02232 -0.20941 0.00000 0.00000 35 5PZ 0.00000 -0.23684 -0.13697 0.00000 0.00000 36 5 Cl 1S 0.00000 0.00000 -0.02992 0.00000 0.00000 37 2S 0.00000 0.00000 -0.02878 0.00000 0.00000 38 3PX 0.03844 0.00000 0.00000 0.00000 -0.00068 39 3PY 0.00000 -0.03890 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.08884 0.00000 0.00000 41 4PX 0.03464 0.00000 0.00000 0.00000 -0.00538 42 4PY 0.00000 -0.06551 0.00000 0.00000 0.00000 43 4PZ 0.00000 0.00000 0.09428 0.00000 0.00000 16 17 18 19 20 (A1)--O (B2)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -0.42335 -0.41768 -0.40383 -0.37758 -0.36034 1 1 Xe 1S 0.05771 0.00000 0.00000 0.12395 0.00000 2 2S 0.11977 0.00000 0.00000 0.25003 0.00000 3 3PX 0.00000 0.00000 -0.30399 0.00000 0.00000 4 3PY 0.00000 -0.02395 0.00000 0.00000 0.01088 5 3PZ -0.08949 0.00000 0.00000 0.07288 0.00000 6 4PX 0.00000 0.00000 -0.17375 0.00000 0.00000 7 4PY 0.00000 0.06544 0.00000 0.00000 0.07966 8 4PZ 0.00127 0.00000 0.00000 0.08963 0.00000 9 2 F 1S -0.00789 -0.00005 0.00000 -0.00059 0.00263 10 2S 0.02907 0.00500 0.00000 0.00769 -0.00221 11 3S -0.00736 -0.01905 0.00000 -0.02076 -0.02624 12 4PX 0.00000 0.00000 0.38693 0.00000 0.00000 13 4PY 0.30489 0.09467 0.00000 0.21471 0.07635 14 4PZ 0.41538 -0.27785 0.00000 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39 40 36 5 Cl 1S 0.74241 37 2S 0.45416 0.38846 38 3PX 0.00000 0.00000 0.57586 39 3PY 0.00000 0.00000 0.00000 0.56238 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.33919 41 4PX 0.00000 0.00000 0.38912 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 0.37567 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.00000 0.23492 41 42 43 41 4PX 0.64673 42 4PY 0.00000 0.61843 43 4PZ 0.00000 0.00000 0.40459 Gross orbital populations: 1 1 1 Xe 1S 0.82350 2 2S 1.21188 3 3PX 1.24220 4 3PY 0.75995 5 3PZ 0.83685 6 4PX 0.77416 7 4PY 0.32281 8 4PZ 0.50308 9 2 F 1S 1.99945 10 2S 1.01213 11 3S 0.98112 12 4PX 1.42494 13 4PY 1.03758 14 4PZ 1.39139 15 5PX 0.57074 16 5PY 0.46589 17 5PZ 0.56234 18 3 F 1S 1.99946 19 2S 1.01505 20 3S 0.97617 21 4PX 1.42729 22 4PY 1.39082 23 4PZ 1.02348 24 5PX 0.56845 25 5PY 0.56066 26 5PZ 0.45044 27 4 F 1S 1.99945 28 2S 1.01213 29 3S 0.98112 30 4PX 1.42494 31 4PY 1.03758 32 4PZ 1.39139 33 5PX 0.57074 34 5PY 0.46589 35 5PZ 0.56234 36 5 Cl 1S 1.18668 37 2S 0.81020 38 3PX 0.96467 39 3PY 0.94113 40 3PZ 0.59595 41 4PX 1.03187 42 4PY 1.00651 43 4PZ 0.68559 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.500383 -0.016502 -0.037211 -0.016502 0.044249 2 F -0.016502 9.469012 -0.003385 0.000386 -0.003927 3 F -0.037211 -0.003385 9.455398 -0.003385 0.000402 4 F -0.016502 0.000386 -0.003385 9.469012 -0.003927 5 Cl 0.044249 -0.003927 0.000402 -0.003927 7.185796 Mulliken atomic charges: 1 1 Xe 1.525583 2 F -0.445584 3 F -0.411820 4 F -0.445584 5 Cl -0.222594 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.525583 2 F -0.445584 3 F -0.411820 4 F -0.445584 5 Cl -0.222594 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Xe 1.821189 2 F -0.488872 3 F -0.554009 4 F -0.488872 5 Cl -0.289436 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Xe 1.821189 2 F -0.488872 3 F -0.554009 4 F -0.488872 5 Cl -0.289436 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.0596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8110 Tot= 0.8110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7296 YY= -59.5396 ZZ= -58.1149 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3984 YY= -5.4116 ZZ= -3.9869 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.9907 XYY= 0.0000 XXY= 0.0000 XXZ= 10.3822 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.8618 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.9810 YYYY= -384.9095 ZZZZ= -707.4199 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.1154 XXZZ= -119.5429 YYZZ= -165.3074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.304471590906D+02 E-N=-1.035869843120D+03 KE= 3.076984022443D+02 Symmetry A1 KE= 1.856528406549D+02 Symmetry A2 KE= 6.271508044818D+00 Symmetry B1 KE= 1.575816063673D+01 Symmetry B2 KE= 1.000158929078D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -24.730124 37.177662 2 (A1)--O -24.730121 37.178879 3 (A1)--O -24.725997 37.178540 4 (A1)--O -1.199060 3.260229 5 (B2)--O -1.182229 3.781171 6 (A1)--O -1.166432 3.902419 7 (A1)--O -0.967904 1.183900 8 (A1)--O -0.830428 0.597602 9 (B2)--O -0.588371 1.820720 10 (A1)--O -0.574494 1.343113 11 (B1)--O -0.539016 0.916550 12 (B2)--O -0.438475 3.007716 13 (A1)--O -0.433492 3.043377 14 (A2)--O -0.432840 3.135754 15 (B1)--O -0.425396 3.169099 16 (A1)--O -0.423352 3.065116 17 (B2)--O -0.417675 3.233481 18 (B1)--O -0.403830 2.852885 19 (A1)--O -0.377585 2.073245 20 (B2)--O -0.360339 0.987197 21 (B1)--O -0.357801 0.940546 22 (A1)--V -0.252623 1.952576 23 (B2)--V -0.227954 2.670541 24 (B1)--V 0.338523 1.081673 25 (B2)--V 0.365630 1.269155 26 (A1)--V 0.423828 1.383882 27 (B2)--V 0.602877 2.414940 28 (B1)--V 0.648233 1.688170 29 (A1)--V 0.673644 1.791267 30 (B2)--V 0.746666 2.704680 31 (A2)--V 0.748828 3.446117 32 (B1)--V 0.784777 3.426739 33 (A1)--V 0.812383 3.675411 34 (A1)--V 0.829330 3.455484 35 (B1)--V 0.838593 3.342073 36 (B2)--V 0.888545 3.454979 37 (A1)--V 0.905451 3.442127 38 (B2)--V 0.939406 3.477567 39 (A1)--V 1.277321 4.944707 40 (A1)--V 1.466413 4.920131 41 (B2)--V 1.675553 5.172967 42 (A1)--V 5.145633 2.354310 43 (A1)--V 13.655145 2.953460 Total kinetic energy from orbitals= 3.076984022443D+02 Exact polarizability: 3.102 0.000 59.284 0.000 0.000 105.983 Approx polarizability: 3.038 0.000 187.982 0.000 0.000 433.062 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: XeF3Cl geom opt Storage needed: 5773 in NPA, 7559 in NBO ( 33554324 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Xe 1 S Val( 5S) 1.99591 -0.96156 2 Xe 1 S Ryd( 6S) 0.00080 13.28552 3 Xe 1 px Val( 5p) 1.99931 -0.51293 4 Xe 1 px Ryd( 6p) 0.00091 0.34108 5 Xe 1 py Val( 5p) 1.03864 -0.45765 6 Xe 1 py Ryd( 6p) 0.00355 0.43804 7 Xe 1 pz Val( 5p) 1.28117 -0.48274 8 Xe 1 pz Ryd( 6p) 0.00162 0.47966 9 F 2 S Cor( 1S) 2.00000 -24.52748 10 F 2 S Val( 2S) 1.98675 -1.34345 11 F 2 S Ryd( 3S) 0.00103 1.49286 12 F 2 px Val( 2p) 1.99989 -0.43065 13 F 2 px Ryd( 3p) 0.00011 0.78665 14 F 2 py Val( 2p) 1.53235 -0.42953 15 F 2 py Ryd( 3p) 0.00090 0.86967 16 F 2 pz Val( 2p) 1.96183 -0.42901 17 F 2 pz Ryd( 3p) 0.00029 0.81707 18 F 3 S Cor( 1S) 2.00000 -24.51676 19 F 3 S Val( 2S) 1.99106 -1.34469 20 F 3 S Ryd( 3S) 0.00108 1.53286 21 F 3 px Val( 2p) 1.99988 -0.42328 22 F 3 px Ryd( 3p) 0.00011 0.79243 23 F 3 py Val( 2p) 1.95933 -0.42120 24 F 3 py Ryd( 3p) 0.00029 0.82343 25 F 3 pz Val( 2p) 1.50177 -0.41940 26 F 3 pz Ryd( 3p) 0.00110 0.87747 27 F 4 S Cor( 1S) 2.00000 -24.52748 28 F 4 S Val( 2S) 1.98675 -1.34345 29 F 4 S Ryd( 3S) 0.00103 1.49286 30 F 4 px Val( 2p) 1.99989 -0.43065 31 F 4 px Ryd( 3p) 0.00011 0.78665 32 F 4 py Val( 2p) 1.53235 -0.42953 33 F 4 py Ryd( 3p) 0.00090 0.86967 34 F 4 pz Val( 2p) 1.96183 -0.42901 35 F 4 pz Ryd( 3p) 0.00029 0.81707 36 Cl 5 S Val( 3S) 1.99575 -0.82026 37 Cl 5 S Ryd( 4S) 0.00011 5.14017 38 Cl 5 px Val( 3p) 1.99977 -0.36074 39 Cl 5 px Ryd( 4p) 0.00002 0.65153 40 Cl 5 py Val( 3p) 1.95442 -0.35882 41 Cl 5 py Ryd( 4p) 0.00019 0.66857 42 Cl 5 pz Val( 3p) 1.30651 -0.36154 43 Cl 5 pz Ryd( 4p) 0.00039 0.77980 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Xe 1 1.67810 46.00000 6.31503 0.00687 52.32190 F 2 -0.48315 2.00000 7.48082 0.00233 9.48315 F 3 -0.45462 2.00000 7.45204 0.00258 9.45462 F 4 -0.48315 2.00000 7.48082 0.00233 9.48315 Cl 5 -0.25717 10.00000 7.25646 0.00072 17.25717 ======================================================================= * Total * 0.00000 62.00000 35.98518 0.01483 98.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 6.00000 ( 99.9999% of 6) Valence 35.98518 ( 99.9588% of 36) Natural Minimal Basis 97.98517 ( 99.9849% of 98) Natural Rydberg Basis 0.01483 ( 0.0151% of 98) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Xe 1 [core]5S( 2.00)5p( 4.32)6p( 0.01) F 2 [core]2S( 1.99)2p( 5.49) F 3 [core]2S( 1.99)2p( 5.46) F 4 [core]2S( 1.99)2p( 5.49) Cl 5 [core]3S( 2.00)3p( 5.26) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 96.65458 1.34542 3 2 0 16 2 2 0.55 2(2) 1.90 96.84480 1.15520 3 2 0 16 2 2 0.49 3(3) 1.90 96.84480 1.15520 3 2 0 16 2 2 0.49 4(1) 1.80 96.84480 1.15520 3 2 0 16 2 2 0.49 5(2) 1.80 96.84480 1.15520 3 2 0 16 2 2 0.49 6(1) 1.70 96.84480 1.15520 3 2 0 16 2 2 0.49 7(2) 1.70 96.84480 1.15520 3 2 0 16 2 2 0.49 8(1) 1.60 96.84480 1.15520 3 2 0 16 2 2 0.49 9(2) 1.60 96.84480 1.15520 3 2 0 16 2 2 0.49 10(1) 1.50 96.36627 1.63373 3 1 0 17 1 2 0.49 11(2) 1.50 96.36627 1.63373 3 1 0 17 1 2 0.49 12(1) 1.90 96.84480 1.15520 3 2 0 16 2 2 0.49 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 56.00000 Core 6.00000 (100.000% of 6) Valence Lewis 34.84480 ( 96.791% of 36) ================== ============================ Total Lewis 96.84480 ( 98.821% of 98) ----------------------------------------------------- Valence non-Lewis 1.14347 ( 1.167% of 98) Rydberg non-Lewis 0.01174 ( 0.012% of 98) ================== ============================ Total non-Lewis 1.15520 ( 1.179% of 98) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99934) BD ( 1)Xe 1 - F 2 ( 33.29%) 0.5770*Xe 1 s( 0.02%)p99.99( 99.98%) -0.0018 -0.0155 0.0000 0.0000 -0.9987 -0.0372 -0.0311 0.0002 ( 66.71%) 0.8167* F 2 s( 2.64%)p36.90( 97.36%) 0.0000 -0.1621 0.0108 0.0000 0.0000 0.9867 0.0080 -0.0021 0.0017 2. (1.99836) BD ( 1)Xe 1 -Cl 5 ( 49.17%) 0.7012*Xe 1 s( 0.26%)p99.99( 99.74%) -0.0505 0.0089 0.0000 0.0000 0.0310 0.0012 -0.9982 0.0069 ( 50.83%) 0.7130*Cl 5 s( 0.59%)p99.99( 99.41%) 0.0766 -0.0020 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0066 3. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99984) LP ( 1)Xe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0163 0.0000 0.0000 0.0000 0.0000 7. (1.99779) LP ( 2)Xe 1 s( 99.74%)p 0.00( 0.26%) 0.9987 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0505 0.0036 8. (1.99993) LP ( 1) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0045 0.0000 0.0000 0.0000 0.0000 9. (1.99937) LP ( 2) F 2 s( 97.36%)p 0.03( 2.64%) 0.0000 0.9867 0.0019 0.0000 0.0000 0.1621 -0.0022 0.0111 -0.0002 10. (1.96188) LP ( 3) F 2 s( 0.01%)p99.99( 99.99%) 0.0000 0.0113 -0.0003 0.0000 0.0000 -0.0003 0.0000 -0.9999 0.0048 11. (1.99992) LP ( 1) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 12. (1.99948) LP ( 2) F 3 s( 98.34%)p 0.02( 1.66%) 0.0000 0.9917 0.0014 0.0000 0.0000 0.0000 0.0000 0.1288 -0.0029 13. (1.95938) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0049 0.0000 0.0000 14. (1.49390) LP ( 4) F 3 s( 1.68%)p58.61( 98.32%) 0.0000 0.1288 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.9915 -0.0128 15. (1.99993) LP ( 1) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0045 0.0000 0.0000 0.0000 0.0000 16. (1.99937) LP ( 2) F 4 s( 97.36%)p 0.03( 2.64%) 0.0000 0.9867 0.0019 0.0000 0.0000 -0.1621 0.0022 0.0111 -0.0002 17. (1.96188) LP ( 3) F 4 s( 0.01%)p99.99( 99.99%) 0.0000 0.0113 -0.0003 0.0000 0.0000 0.0003 0.0000 -0.9999 0.0048 18. (1.52036) LP ( 4) F 4 s( 2.65%)p36.73( 97.35%) 0.0000 0.1621 -0.0154 0.0000 0.0000 0.9866 0.0127 0.0021 -0.0015 19. (1.99985) LP ( 1)Cl 5 s( 99.41%)p 0.01( 0.59%) 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0766 -0.0012 20. (1.99978) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0024 0.0000 0.0000 0.0000 0.0000 21. (1.95444) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0033 0.0000 0.0000 22. (0.00270) RY*( 1)Xe 1 s( 0.95%)p99.99( 99.05%) -0.0001 0.0975 0.0000 0.0000 -0.0386 0.9931 0.0012 0.0517 23. (0.00202) RY*( 2)Xe 1 s( 27.43%)p 2.65( 72.57%) -0.0026 0.5238 0.0000 0.0000 -0.0047 -0.0957 0.0104 0.8464 24. (0.00081) RY*( 3)Xe 1 s( 71.59%)p 0.40( 28.41%) 0.0021 0.8461 0.0000 0.0000 -0.0113 -0.0559 0.0034 -0.5300 25. (0.00038) RY*( 4)Xe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0163 0.9999 0.0000 0.0000 0.0000 0.0000 26. (0.00136) RY*( 1) F 2 s( 50.70%)p 0.97( 49.30%) 0.0000 0.0023 0.7120 0.0000 0.0000 -0.0132 0.7012 0.0000 0.0344 27. (0.00024) RY*( 2) F 2 s( 0.06%)p99.99( 99.94%) 0.0000 -0.0003 0.0251 0.0000 0.0000 0.0012 0.0236 -0.0048 -0.9994 28. (0.00007) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 29. (0.00001) RY*( 4) F 2 s( 49.23%)p 1.03( 50.77%) 30. (0.00162) RY*( 1) F 3 s( 48.17%)p 1.08( 51.83%) 0.0000 0.0036 0.6940 0.0000 0.0000 0.0000 0.0000 -0.0186 0.7197 31. (0.00024) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 1.0000 0.0000 0.0000 32. (0.00007) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 33. (0.00001) RY*( 4) F 3 s( 51.81%)p 0.93( 48.19%) 34. (0.00129) RY*( 1) F 4 s( 50.77%)p 0.97( 49.23%) 0.0000 0.0034 0.7125 0.0000 0.0000 0.0197 -0.7003 0.0000 0.0388 35. (0.00024) RY*( 2) F 4 s( 0.08%)p99.99( 99.92%) 0.0000 -0.0002 0.0285 0.0000 0.0000 -0.0006 -0.0264 -0.0048 -0.9992 36. (0.00007) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 37. (0.00001) RY*( 4) F 4 s( 49.13%)p 1.04( 50.87%) 38. (0.00040) RY*( 1)Cl 5 s( 27.35%)p 2.66( 72.65%) -0.0013 0.5230 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.8523 39. (0.00017) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0033 1.0000 0.0000 0.0000 40. (0.00001) RY*( 3)Cl 5 s( 72.65%)p 0.38( 27.35%) 41. (0.00001) RY*( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 42. (0.56043) BD*( 1)Xe 1 - F 2 ( 66.71%) 0.8167*Xe 1 s( 0.02%)p99.99( 99.98%) -0.0018 -0.0155 0.0000 0.0000 -0.9987 -0.0372 -0.0311 0.0002 ( 33.29%) -0.5770* F 2 s( 2.64%)p36.90( 97.36%) 0.0000 -0.1621 0.0108 0.0000 0.0000 0.9867 0.0080 -0.0021 0.0017 43. (0.58303) BD*( 1)Xe 1 -Cl 5 ( 50.83%) 0.7130*Xe 1 s( 0.26%)p99.99( 99.74%) -0.0505 0.0089 0.0000 0.0000 0.0310 0.0012 -0.9982 0.0069 ( 49.17%) -0.7012*Cl 5 s( 0.59%)p99.99( 99.41%) 0.0766 -0.0020 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0066 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Xe 1 - F 2 89.6 90.0 88.3 90.0 1.3 -- -- -- 2. BD ( 1)Xe 1 -Cl 5 180.0 0.0 1.9 270.0 178.1 -- -- -- 6. LP ( 1)Xe 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 2 -- -- 180.0 0.0 -- -- -- -- 11. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 4) F 3 -- -- 180.0 0.0 -- -- -- -- 15. LP ( 1) F 4 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 180.0 0.0 -- -- -- -- 18. LP ( 4) F 4 -- -- 90.0 90.0 -- -- -- -- 20. LP ( 2)Cl 5 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3)Cl 5 -- -- 90.0 90.0 -- -- -- -- 42. BD*( 1)Xe 1 - F 2 89.6 90.0 88.3 90.0 1.3 -- -- -- 43. BD*( 1)Xe 1 -Cl 5 180.0 0.0 1.9 270.0 178.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Xe 1 - F 2 / 42. BD*( 1)Xe 1 - F 2 6.18 0.31 0.046 2. BD ( 1)Xe 1 -Cl 5 / 43. BD*( 1)Xe 1 -Cl 5 15.15 0.20 0.058 7. LP ( 2)Xe 1 / 26. RY*( 1) F 2 1.01 2.24 0.042 7. LP ( 2)Xe 1 / 38. RY*( 1)Cl 5 0.56 3.41 0.039 7. LP ( 2)Xe 1 / 42. BD*( 1)Xe 1 - F 2 3.85 0.65 0.053 7. LP ( 2)Xe 1 / 43. BD*( 1)Xe 1 -Cl 5 3.72 0.64 0.052 9. LP ( 2) F 2 / 22. RY*( 1)Xe 1 0.64 1.86 0.031 10. LP ( 3) F 2 / 43. BD*( 1)Xe 1 -Cl 5 6.05 0.10 0.026 21. LP ( 3)Cl 5 / 42. BD*( 1)Xe 1 - F 2 7.42 0.05 0.020 42. BD*( 1)Xe 1 - F 2 / 22. RY*( 1)Xe 1 1.10 0.87 0.052 42. BD*( 1)Xe 1 - F 2 / 23. RY*( 2)Xe 1 1.48 4.33 0.135 42. BD*( 1)Xe 1 - F 2 / 24. RY*( 3)Xe 1 1.71 9.93 0.220 42. BD*( 1)Xe 1 - F 2 / 26. RY*( 1) F 2 0.74 1.59 0.058 43. BD*( 1)Xe 1 -Cl 5 / 23. RY*( 2)Xe 1 0.89 4.34 0.102 43. BD*( 1)Xe 1 -Cl 5 / 24. RY*( 3)Xe 1 0.88 9.95 0.155 43. BD*( 1)Xe 1 -Cl 5 / 38. RY*( 1)Cl 5 0.71 2.77 0.074 43. BD*( 1)Xe 1 -Cl 5 / 40. RY*( 3)Cl 5 0.53 3.80 0.074 from unit 1 to unit 2 2. BD ( 1)Xe 1 -Cl 5 / 14. LP ( 4) F 3 30.58 0.08 0.086 2. BD ( 1)Xe 1 -Cl 5 / 30. RY*( 1) F 3 1.28 1.83 0.043 2. BD ( 1)Xe 1 -Cl 5 / 33. RY*( 4) F 3 0.05 1.63 0.008 6. LP ( 1)Xe 1 / 32. RY*( 3) F 3 0.05 1.31 0.007 7. LP ( 2)Xe 1 / 14. LP ( 4) F 3 3.67 0.51 0.077 7. LP ( 2)Xe 1 / 30. RY*( 1) F 3 0.50 2.27 0.030 10. LP ( 3) F 2 / 31. RY*( 2) F 3 0.08 1.25 0.009 19. LP ( 1)Cl 5 / 14. LP ( 4) F 3 0.08 0.37 0.010 43. BD*( 1)Xe 1 -Cl 5 / 30. RY*( 1) F 3 0.21 1.64 0.031 from unit 1 to unit 3 1. BD ( 1)Xe 1 - F 2 / 34. RY*( 1) F 4 0.41 1.90 0.025 7. LP ( 2)Xe 1 / 34. RY*( 1) F 4 1.04 2.25 0.043 42. BD*( 1)Xe 1 - F 2 / 34. RY*( 1) F 4 0.06 1.59 0.016 from unit 2 to unit 1 4. CR ( 1) F 3 / 43. BD*( 1)Xe 1 -Cl 5 0.98 24.19 0.163 12. LP ( 2) F 3 / 23. RY*( 2)Xe 1 0.11 5.34 0.022 12. LP ( 2) F 3 / 43. BD*( 1)Xe 1 -Cl 5 8.03 0.99 0.095 13. LP ( 3) F 3 / 22. RY*( 1)Xe 1 0.10 0.98 0.009 13. LP ( 3) F 3 / 27. RY*( 2) F 2 0.08 1.24 0.009 13. LP ( 3) F 3 / 42. BD*( 1)Xe 1 - F 2 6.92 0.11 0.029 14. LP ( 4) F 3 / 22. RY*( 1)Xe 1 0.17 1.01 0.014 14. LP ( 4) F 3 / 23. RY*( 2)Xe 1 1.46 4.46 0.083 14. LP ( 4) F 3 / 24. RY*( 3)Xe 1 0.95 10.07 0.101 14. LP ( 4) F 3 / 42. BD*( 1)Xe 1 - F 2 0.52 0.14 0.008 14. LP ( 4) F 3 / 43. BD*( 1)Xe 1 -Cl 5 131.23 0.12 0.115 within unit 2 4. CR ( 1) F 3 / 14. LP ( 4) F 3 0.97 24.07 0.271 12. LP ( 2) F 3 / 14. LP ( 4) F 3 9.23 0.87 0.159 from unit 2 to unit 3 13. LP ( 3) F 3 / 35. RY*( 2) F 4 0.08 1.24 0.009 from unit 3 to unit 1 5. CR ( 1) F 4 / 22. RY*( 1)Xe 1 0.08 25.09 0.040 5. CR ( 1) F 4 / 42. BD*( 1)Xe 1 - F 2 1.41 24.22 0.194 16. LP ( 2) F 4 / 22. RY*( 1)Xe 1 0.60 1.86 0.030 16. LP ( 2) F 4 / 42. BD*( 1)Xe 1 - F 2 10.83 1.00 0.109 17. LP ( 3) F 4 / 42. BD*( 1)Xe 1 - F 2 0.14 0.12 0.004 17. LP ( 3) F 4 / 43. BD*( 1)Xe 1 -Cl 5 5.97 0.10 0.026 18. LP ( 4) F 4 / 23. RY*( 2)Xe 1 1.42 4.49 0.082 18. LP ( 4) F 4 / 24. RY*( 3)Xe 1 1.59 10.09 0.129 18. LP ( 4) F 4 / 26. RY*( 1) F 2 0.08 1.75 0.012 18. LP ( 4) F 4 / 42. BD*( 1)Xe 1 - F 2 140.91 0.16 0.138 18. LP ( 4) F 4 / 43. BD*( 1)Xe 1 -Cl 5 0.38 0.14 0.007 from unit 3 to unit 2 17. LP ( 3) F 4 / 31. RY*( 2) F 3 0.08 1.25 0.009 18. LP ( 4) F 4 / 14. LP ( 4) F 3 0.44 0.02 0.004 within unit 3 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FXeCl) 1. BD ( 1)Xe 1 - F 2 1.99934 -0.61542 42(g),34(r) 2. BD ( 1)Xe 1 -Cl 5 1.99836 -0.52375 14(r),43(g),30(r),33(r) 3. CR ( 1) F 2 2.00000 -24.52748 6. LP ( 1)Xe 1 1.99984 -0.51318 32(r) 7. LP ( 2)Xe 1 1.99779 -0.96187 14(r),42(g),43(g),34(r) 26(v),38(v),30(r) 8. LP ( 1) F 2 1.99993 -0.43068 9. LP ( 2) F 2 1.99937 -1.30395 22(v) 10. LP ( 3) F 2 1.96188 -0.42921 43(v),14(r),31(r) 19. LP ( 1)Cl 5 1.99985 -0.81325 14(r) 20. LP ( 2)Cl 5 1.99978 -0.36075 21. LP ( 3)Cl 5 1.95444 -0.35884 42(v) 22. RY*( 1)Xe 1 0.00270 0.56003 23. RY*( 2)Xe 1 0.00202 4.01691 24. RY*( 3)Xe 1 0.00081 9.62131 25. RY*( 4)Xe 1 0.00038 0.34134 26. RY*( 1) F 2 0.00136 1.28288 27. RY*( 2) F 2 0.00024 0.81767 28. RY*( 3) F 2 0.00007 0.78667 29. RY*( 4) F 2 0.00001 1.08027 38. RY*( 1)Cl 5 0.00040 2.44364 39. RY*( 2)Cl 5 0.00017 0.66859 40. RY*( 3)Cl 5 0.00001 3.47634 41. RY*( 4)Cl 5 0.00001 0.65153 42. BD*( 1)Xe 1 - F 2 0.56043 -0.30850 24(g),23(g),22(g),26(g) 14(r),34(r) 43. BD*( 1)Xe 1 -Cl 5 0.58303 -0.32606 14(r),24(g),23(g),38(g) 40(g),30(r) ------------------------------- Total Lewis 77.91058 ( 98.5434%) Valence non-Lewis 1.14347 ( 1.4463%) Rydberg non-Lewis 0.00818 ( 0.0103%) ------------------------------- Total unit 1 79.06223 (100.0000%) Charge unit 1 0.93777 Molecular unit 2 (F) 4. CR ( 1) F 3 2.00000 -24.51676 14(g),43(r) 11. LP ( 1) F 3 1.99992 -0.42331 12. LP ( 2) F 3 1.99948 -1.31855 14(g),43(r),23(r) 13. LP ( 3) F 3 1.95938 -0.42124 42(r),22(r),27(r),35(r) 14. LP ( 4) F 3 1.49390 -0.44693 43(r),23(r),24(r),42(r) 22(r) 30. RY*( 1) F 3 0.00162 1.30984 31. RY*( 2) F 3 0.00024 0.82347 32. RY*( 3) F 3 0.00007 0.79245 33. RY*( 4) F 3 0.00001 1.10189 ------------------------------- Total Lewis 9.45268 ( 99.9795%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00194 ( 0.0205%) ------------------------------- Total unit 2 9.45462 (100.0000%) Charge unit 2 -0.45462 Molecular unit 3 (F) 5. CR ( 1) F 4 2.00000 -24.52748 42(r),22(r) 15. LP ( 1) F 4 1.99993 -0.43068 16. LP ( 2) F 4 1.99937 -1.30395 42(r),22(r) 17. LP ( 3) F 4 1.96188 -0.42921 43(r),14(r),42(r),31(r) 18. LP ( 4) F 4 1.52036 -0.47035 42(r),24(r),23(r),14(r) 43(r),26(r) 34. RY*( 1) F 4 0.00129 1.28368 35. RY*( 2) F 4 0.00024 0.81784 36. RY*( 3) F 4 0.00007 0.78667 37. RY*( 4) F 4 0.00001 1.07961 ------------------------------- Total Lewis 9.48154 ( 99.9830%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00162 ( 0.0170%) ------------------------------- Total unit 3 9.48315 (100.0000%) Charge unit 3 -0.48315 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 277 LenP2D= 1629. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0005 0.0006 22.8524 24.4683 42.3755 Low frequencies --- 84.6292 108.4196 131.9971 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 B2 B1 A1 Frequencies -- 84.4735 108.2758 131.9971 Red. masses -- 26.7645 21.6345 21.1917 Frc consts -- 0.1125 0.1494 0.2175 IR Inten -- 3.4040 1.2879 2.8012 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.18 0.00 0.09 0.00 0.00 0.00 0.00 -0.12 2 9 0.00 0.21 0.24 0.38 0.00 0.00 0.00 -0.01 0.68 3 9 0.00 -0.71 0.00 -0.77 0.00 0.00 0.00 0.00 -0.17 4 9 0.00 0.21 -0.24 0.38 0.00 0.00 0.00 0.01 0.68 5 17 0.00 -0.51 0.00 -0.33 0.00 0.00 0.00 0.00 -0.20 4 5 6 B2 B1 A1 Frequencies -- 138.1360 199.8151 254.7505 Red. masses -- 19.7428 27.2769 34.6488 Frc consts -- 0.2220 0.6417 1.3249 IR Inten -- 0.2573 43.4749 2.7915 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 -0.02 0.00 0.27 0.00 0.00 0.00 0.00 0.18 2 9 0.00 -0.05 0.55 -0.64 0.00 0.00 0.00 -0.04 -0.06 3 9 0.00 0.59 0.00 -0.31 0.00 0.00 0.00 0.00 0.46 4 9 0.00 -0.05 -0.55 -0.64 0.00 0.00 0.00 0.04 -0.06 5 17 0.00 -0.21 0.00 -0.14 0.00 0.00 0.00 0.00 -0.86 7 8 9 A1 A1 B2 Frequencies -- 426.7852 440.3476 513.5943 Red. masses -- 19.1079 23.0585 23.8534 Frc consts -- 2.0506 2.6343 3.7072 IR Inten -- 0.0085 86.3709 100.7282 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.21 0.00 2 9 0.00 0.70 0.00 0.00 -0.10 -0.05 0.00 -0.69 -0.02 3 9 0.00 0.00 -0.10 0.00 0.00 -0.96 0.00 -0.04 0.00 4 9 0.00 -0.70 0.00 0.00 0.10 -0.05 0.00 -0.69 0.02 5 17 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 54 and mass 131.90420 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 223.86826 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 599.182311161.520191760.70250 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14455 0.07457 0.04919 Rotational constants (GHZ): 3.01201 1.55378 1.02501 Zero-point vibrational energy 13746.1 (Joules/Mol) 3.28541 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.54 155.78 189.91 198.75 287.49 (Kelvin) 366.53 614.05 633.56 738.95 Zero-point correction= 0.005236 (Hartree/Particle) Thermal correction to Energy= 0.012703 Thermal correction to Enthalpy= 0.013647 Thermal correction to Gibbs Free Energy= -0.028317 Sum of electronic and zero-point Energies= -329.635764 Sum of electronic and thermal Energies= -329.628297 Sum of electronic and thermal Enthalpies= -329.627352 Sum of electronic and thermal Free Energies= -329.669316 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.971 21.310 88.320 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.120 Rotational 0.889 2.981 27.218 Vibrational 6.194 15.348 18.982 Vibration 1 0.601 1.960 3.784 Vibration 2 0.606 1.943 3.300 Vibration 3 0.612 1.921 2.917 Vibration 4 0.614 1.915 2.830 Vibration 5 0.638 1.840 2.135 Vibration 6 0.665 1.755 1.697 Vibration 7 0.788 1.412 0.869 Vibration 8 0.800 1.382 0.826 Vibration 9 0.869 1.220 0.625 Q Log10(Q) Ln(Q) Total Bot 0.105901D+14 13.024899 29.990939 Total V=0 0.271091D+16 15.433116 35.536063 Vib (Bot) 0.405978D+00 -0.391497 -0.901455 Vib (Bot) 1 0.243623D+01 0.386718 0.890452 Vib (Bot) 2 0.189226D+01 0.276981 0.637773 Vib (Bot) 3 0.154369D+01 0.188560 0.434176 Vib (Bot) 4 0.147273D+01 0.168124 0.387119 Vib (Bot) 5 0.997970D+00 -0.000883 -0.002032 Vib (Bot) 6 0.764391D+00 -0.116684 -0.268676 Vib (Bot) 7 0.409280D+00 -0.387979 -0.893355 Vib (Bot) 8 0.392470D+00 -0.406193 -0.935295 Vib (Bot) 9 0.316125D+00 -0.500141 -1.151618 Vib (V=0) 0.103925D+03 2.016720 4.643668 Vib (V=0) 1 0.298701D+01 0.475237 1.094273 Vib (V=0) 2 0.245721D+01 0.390442 0.899025 Vib (V=0) 3 0.212265D+01 0.326878 0.752663 Vib (V=0) 4 0.205529D+01 0.312874 0.720419 Vib (V=0) 5 0.161622D+01 0.208500 0.480089 Vib (V=0) 6 0.141340D+01 0.150264 0.345996 Vib (V=0) 7 0.114615D+01 0.059242 0.136409 Vib (V=0) 8 0.113564D+01 0.055239 0.127193 Vib (V=0) 9 0.109155D+01 0.038045 0.087601 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131657D+09 8.119444 18.695711 Rotational 0.198131D+06 5.296952 12.196683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000008716 2 9 0.000000000 -0.000004168 -0.000001897 3 9 0.000000000 0.000000000 -0.000010280 4 9 0.000000000 0.000004168 -0.000001897 5 17 0.000000000 0.000000000 0.000005359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010280 RMS 0.000004101 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.07021 Y1 0.00000 0.31835 Z1 0.00000 0.00000 0.23994 X2 -0.02179 0.00000 0.00000 0.00986 Y2 0.00000 -0.14917 0.00052 0.00000 0.13772 Z2 0.00000 -0.00364 -0.01488 0.00000 0.00253 X3 -0.01520 0.00000 0.00000 0.00186 0.00000 Y3 0.00000 -0.01391 0.00000 0.00000 0.00380 Z3 0.00000 0.00000 -0.12736 0.00000 0.00134 X4 -0.02179 0.00000 0.00000 0.00857 0.00000 Y4 0.00000 -0.14917 -0.00052 0.00000 0.00683 Z4 0.00000 0.00364 -0.01488 0.00000 -0.00091 X5 -0.01142 0.00000 0.00000 0.00150 0.00000 Y5 0.00000 -0.00610 0.00000 0.00000 0.00083 Z5 0.00000 0.00000 -0.08282 0.00000 -0.00349 Z2 X3 Y3 Z3 X4 Z2 0.00998 X3 0.00000 0.00690 Y3 0.00359 0.00000 0.00686 Z3 0.00293 0.00000 0.00000 0.11351 X4 0.00000 0.00186 0.00000 0.00000 0.00986 Y4 0.00091 0.00000 0.00380 -0.00134 0.00000 Z4 0.00101 0.00000 -0.00359 0.00293 0.00000 X5 0.00000 0.00457 0.00000 0.00000 0.00150 Y5 -0.00339 0.00000 -0.00055 0.00000 0.00000 Z5 0.00097 0.00000 0.00000 0.00799 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.13772 Z4 -0.00253 0.00998 X5 0.00000 0.00000 0.00386 Y5 0.00083 0.00339 0.00000 0.00500 Z5 0.00349 0.00097 0.00000 0.00000 0.07290 ITU= 0 Eigenvalues --- 0.00819 0.00975 0.01466 0.01627 0.07912 Eigenvalues --- 0.08893 0.13141 0.34128 0.46002 Angle between quadratic step and forces= 49.57 degrees. ClnCor: largest displacement from symmetrization is 2.08D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.03D-28 for atom 5. TrRot= 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.49956 0.00001 0.00000 0.00007 0.00006 0.49963 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.97106 0.00000 0.00000 -0.00003 -0.00003 3.97103 Z2 0.52987 0.00000 0.00000 -0.00009 -0.00009 0.52978 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 4.54797 -0.00001 0.00000 -0.00002 -0.00003 4.54795 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.97106 0.00000 0.00000 0.00003 0.00003 -3.97103 Z4 0.52987 0.00000 0.00000 -0.00009 -0.00009 0.52978 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -4.55564 0.00001 0.00000 0.00015 0.00015 -4.55550 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-1.080687D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RB3LYP|LANL2DZ|Cl1F3Xe1|DS2909|31-Oct-2011|0||# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||XeF3Cl geom opt| |0,1|Xe,0.,0.,0.264358|F,0.,2.101392,0.280397|F,0.,0.,2.406683|F,0.,-2 .101392,0.280397|Cl,0.,0.,-2.410742||Version=IA32W-G09RevB.01|State=1- A1|HF=-329.6409993|RMSD=3.466e-009|RMSF=4.101e-006|ZeroPoint=0.0052356 |Thermal=0.0127027|Dipole=0.,0.,-0.3190856|DipoleDeriv=1.491717,0.,0., 0.,2.0655883,0.,0.,0.,1.906261,-0.4353082,0.,0.,0.,-0.8170194,-0.11248 86,0.,0.0032199,-0.214289,-0.3770132,0.,0.,0.,-0.266567,0.,0.,0.,-1.01 84461,-0.4353082,0.,0.,0.,-0.8170194,0.1124886,0.,-0.0032199,-0.214289 ,-0.2440874,0.,0.,0.,-0.1649825,0.,0.,0.,-0.4592369|Polar=3.1019075,0. ,59.2836776,0.,0.,105.9834327|PG=C02V [C2(Cl1Xe1F1),SGV(F2)]|NImag=0|| 0.07020524,0.,0.31835024,0.,0.,0.23994335,-0.02178871,0.,0.,0.00985878 ,0.,-0.14917301,0.00052470,0.,0.13772078,0.,-0.00363600,-0.01488058,0. ,0.00252998,0.00997852,-0.01520379,0.,0.,0.00186446,0.,0.,0.00690327,0 .,-0.01390582,0.,0.,0.00379592,0.00358916,0.,0.00686401,0.,0.,-0.12735 903,0.,0.00134223,0.00292725,0.,0.,0.11351299,-0.02178871,0.,0.,0.0085 6775,0.,0.,0.00186446,0.,0.,0.00985878,0.,-0.14917301,-0.00052470,0.,0 .00683109,0.00091063,0.,0.00379592,-0.00134223,0.,0.13772078,0.,0.0036 3600,-0.01488058,0.,-0.00091063,0.00100836,0.,-0.00358916,0.00292725,0 .,-0.00252998,0.00997852,-0.01142405,0.,0.,0.00149771,0.,0.,0.00457159 ,0.,0.,0.00149771,0.,0.,0.00385703,0.,-0.00609841,0.,0.,0.00082522,-0. 00339376,0.,-0.00055004,0.,0.,0.00082522,0.00339376,0.,0.00499802,0.,0 .,-0.08282316,0.,-0.00348628,0.00096645,0.,0.,0.00799155,0.,0.00348628 ,0.00096645,0.,0.,0.07289872||0.,0.,-0.00000872,0.,0.00000417,0.000001 90,0.,0.,0.00001028,0.,-0.00000417,0.00000190,0.,0.,-0.00000536|||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 15:08:07 2011.