Entering Link 1 = C:\G09W\l1.exe PID= 3232. 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 16-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\jg1208\Computational Labs 2012\Module 3\Optional\jg_st ructurea_ts.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g* geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- TS Structure A -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 4 D2 0 Cl 1 B5 2 A4 5 D3 0 Variables: B1 1.07202 B2 1.78402 B3 1.78402 B4 1.36 B5 2.86 A1 108.31404 A2 108.31404 A3 111.54557 A4 111.54557 D1 121.77314 D2 119.11343 D3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.072 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.784 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.784 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.36 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.314 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.314 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5456 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.0756 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.314 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.314 calculate D2E/DX2 analytically ! ! A7 L(1,5,6,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,5,6,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -119.4334 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 119.1134 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -119.1134 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 121.7731 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 27 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072017 3 17 0 1.693653 0.000000 -0.560583 4 17 0 -0.891805 -1.439842 -0.560583 5 1 0 -0.615459 1.105152 -0.499448 6 17 0 -1.294275 2.324070 -1.050310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072017 0.000000 3 Cl 1.784016 2.352412 0.000000 4 Cl 1.784016 2.352412 2.959348 0.000000 5 H 1.360000 2.017338 2.560683 2.560683 0.000000 6 Cl 2.860000 3.403046 3.816916 3.816916 1.500000 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685386 0.087627 0.000000 2 1 0 -1.571744 0.690611 0.000000 3 17 0 -0.685386 -0.909007 1.479674 4 17 0 -0.685386 -0.909007 -1.479674 5 1 0 0.439080 0.852595 0.000000 6 17 0 1.679301 1.696309 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1440933 1.6876080 1.1357506 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 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. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 240.0692351447 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: 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') 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") Beta Orbitals: 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") 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") The electronic state of the initial guess is 2-A'. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93001668 A.U. after 19 cycles Convg = 0.9913D-08 -V/T = 2.0076 = 0.0000 = 0.0000 = 0.5000 = 0.7974 S= 0.5234 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7974, after 0.7508 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 30 NBE= 29 NFC= 0 NFV= 0 NROrb= 70 NOA= 30 NOB= 29 NVA= 40 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=6998327. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.33D-10 5.56D-07 XBig12= 1.13D-01 1.39D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.33D-10 5.56D-07 XBig12= 3.05D-03 1.95D-02. 15 vectors produced by pass 2 Test12= 1.33D-10 5.56D-07 XBig12= 1.89D-04 4.20D-03. 15 vectors produced by pass 3 Test12= 1.33D-10 5.56D-07 XBig12= 8.25D-06 5.88D-04. 15 vectors produced by pass 4 Test12= 1.33D-10 5.56D-07 XBig12= 3.26D-07 1.54D-04. 15 vectors produced by pass 5 Test12= 1.33D-10 5.56D-07 XBig12= 4.99D-09 1.55D-05. 5 vectors produced by pass 6 Test12= 1.33D-10 5.56D-07 XBig12= 1.12D-10 2.13D-06. Inverted reduced A of dimension 95 with in-core refinement. 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: Alpha Orbitals: 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') 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") Beta Orbitals: 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") 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") The electronic state is 2-A'. Alpha occ. eigenvalues -- -104.27143-104.27123-104.24800 -11.36730 -10.57516 Alpha occ. eigenvalues -- -10.57513 -10.55109 -8.04081 -8.04070 -8.03737 Alpha occ. eigenvalues -- -8.03726 -8.03664 -8.03651 -8.02865 -8.01081 Alpha occ. eigenvalues -- -8.01079 -1.23005 -1.12261 -1.12044 -0.92870 Alpha occ. eigenvalues -- -0.72609 -0.65942 -0.61656 -0.54927 -0.50249 Alpha occ. eigenvalues -- -0.48962 -0.48129 -0.48065 -0.47188 -0.43012 Alpha virt. eigenvalues -- 0.12155 0.16917 0.24960 0.29315 0.58670 Alpha virt. eigenvalues -- 0.65014 0.66504 0.71420 0.72822 0.73257 Alpha virt. eigenvalues -- 0.74686 0.77338 0.78291 0.80217 0.83504 Alpha virt. eigenvalues -- 0.85128 0.85215 0.91590 0.94942 1.08013 Alpha virt. eigenvalues -- 1.08574 1.09047 1.09092 1.10183 1.10610 Alpha virt. eigenvalues -- 1.11858 1.13386 1.13400 1.21204 1.25993 Alpha virt. eigenvalues -- 1.26855 1.31522 1.37677 1.38865 1.46242 Alpha virt. eigenvalues -- 1.47954 2.23521 4.26960 4.31246 4.33466 Beta occ. eigenvalues -- -104.27110-104.27091-104.24084 -11.34792 -10.57481 Beta occ. eigenvalues -- -10.57479 -10.54408 -8.04149 -8.04140 -8.03643 Beta occ. eigenvalues -- -8.03630 -8.03524 -8.03516 -8.00694 -8.00694 Beta occ. eigenvalues -- -7.99749 -1.20937 -1.11888 -1.05836 -0.88431 Beta occ. eigenvalues -- -0.66520 -0.62653 -0.60453 -0.49682 -0.48926 Beta occ. eigenvalues -- -0.48013 -0.47345 -0.46784 -0.46488 Beta virt. eigenvalues -- -0.04871 0.13924 0.19191 0.26214 0.33765 Beta virt. eigenvalues -- 0.58724 0.66596 0.67061 0.72410 0.73222 Beta virt. eigenvalues -- 0.73870 0.76474 0.77779 0.78279 0.83769 Beta virt. eigenvalues -- 0.85111 0.85545 0.85899 0.96116 0.96581 Beta virt. eigenvalues -- 1.08393 1.09470 1.10517 1.11036 1.11939 Beta virt. eigenvalues -- 1.13934 1.13958 1.14219 1.14815 1.21974 Beta virt. eigenvalues -- 1.26464 1.28015 1.33958 1.39351 1.40182 Beta virt. eigenvalues -- 1.46334 1.47785 2.25644 4.27060 4.32644 Beta virt. eigenvalues -- 4.33556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785348 0.347573 0.167763 0.167763 0.065101 -0.080023 2 H 0.347573 0.425870 -0.044258 -0.044258 -0.014678 0.000351 3 Cl 0.167763 -0.044258 16.942760 -0.073989 -0.038445 0.004133 4 Cl 0.167763 -0.044258 -0.073989 16.942760 -0.038445 0.004133 5 H 0.065101 -0.014678 -0.038445 -0.038445 0.747768 0.106911 6 Cl -0.080023 0.000351 0.004133 0.004133 0.106911 17.096230 Mulliken atomic charges: 1 1 C -0.453526 2 H 0.329400 3 Cl 0.042036 4 Cl 0.042036 5 H 0.171789 6 Cl -0.131735 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047663 3 Cl 0.042036 4 Cl 0.042036 6 Cl -0.131735 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.920527 -0.025137 -0.078466 -0.078466 0.056762 -0.089141 2 H -0.025137 -0.023387 0.004708 0.004708 0.006211 0.001517 3 Cl -0.078466 0.004708 0.057686 0.006480 0.006835 0.005822 4 Cl -0.078466 0.004708 0.006480 0.057686 0.006835 0.005822 5 H 0.056762 0.006211 0.006835 0.006835 -0.382369 0.035385 6 Cl -0.089141 0.001517 0.005822 0.005822 0.035385 0.630106 Mulliken atomic spin densities: 1 1 C 0.706079 2 H -0.031380 3 Cl 0.003065 4 Cl 0.003065 5 H -0.270339 6 Cl 0.589512 Sum of Mulliken atomic spin densities = 1.00000 APT atomic charges: 1 1 C -0.591042 2 H 0.585369 3 Cl -0.017162 4 Cl -0.017162 5 H 0.230878 6 Cl -0.190882 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.225205 2 H 0.000000 3 Cl -0.017162 4 Cl -0.017162 5 H 0.000000 6 Cl -0.190882 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 896.7612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9513 Y= 0.2254 Z= 0.0000 Tot= 1.9643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3744 YY= -47.2846 ZZ= -46.7442 XY= -2.5655 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0933 YY= -0.8169 ZZ= -0.2765 XY= -2.5655 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8340 YYY= -4.7568 ZZZ= 0.0000 XYY= -1.2496 XXY= 2.6387 XXZ= 0.0000 XZZ= -0.1326 YZZ= -5.0937 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.0823 YYYY= -407.6200 ZZZZ= -366.5484 XXXY= -151.6190 XXXZ= 0.0000 YYYX= -153.7232 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1462 XXZZ= -128.2189 YYZZ= -122.8916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -50.3120 N-N= 2.400692351447D+02 E-N=-5.730717478453D+03 KE= 2.099165251274D+03 Symmetry A' KE= 1.347717947886D+03 Symmetry A" KE= 7.514473033874D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.012 9.645 35.302 0.000 0.000 39.695 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.28849 324.31388 115.72325 108.17946 2 H(1) -0.00509 -22.75359 -8.11905 -7.58978 3 Cl(35) 0.01336 5.85599 2.08956 1.95335 4 Cl(35) 0.01336 5.85599 2.08956 1.95335 5 H(1) -0.06525 -291.64857 -104.06746 -97.28349 6 Cl(35) 0.00628 2.75428 0.98280 0.91873 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.353603 -0.065784 -0.287819 2 Atom 0.035627 0.007788 -0.043415 3 Atom 0.276873 0.057548 -0.334421 4 Atom 0.276873 0.057548 -0.334421 5 Atom 0.105238 -0.002926 -0.102312 6 Atom 1.899215 -0.180818 -1.718397 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.367272 0.000000 0.000000 2 Atom -0.036947 0.000000 0.000000 3 Atom 0.340333 -0.230216 0.060907 4 Atom 0.340333 0.230216 -0.060907 5 Atom 0.142840 0.000000 0.000000 6 Atom 2.356912 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2878 -38.623 -13.781 -12.883 0.0000 0.0000 1.0000 1 C(13) Bbb -0.2790 -37.440 -13.360 -12.489 -0.5021 0.8648 0.0000 Bcc 0.5668 76.063 27.141 25.372 0.8648 0.5021 0.0000 Baa -0.0434 -23.164 -8.266 -7.727 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0178 -9.484 -3.384 -3.163 0.5690 0.8224 0.0000 Bcc 0.0612 32.648 11.650 10.890 0.8224 -0.5690 0.0000 Baa -0.4763 -24.931 -8.896 -8.316 0.4181 -0.3616 0.8333 3 Cl(35) Bbb -0.0753 -3.941 -1.406 -1.314 -0.3894 0.7575 0.5240 Bcc 0.5516 28.871 10.302 9.630 0.8207 0.5436 -0.1759 Baa -0.4763 -24.931 -8.896 -8.316 -0.4181 0.3616 0.8333 4 Cl(35) Bbb -0.0753 -3.941 -1.406 -1.314 -0.3894 0.7575 -0.5240 Bcc 0.5516 28.871 10.302 9.630 0.8207 0.5436 0.1759 Baa -0.1023 -54.589 -19.479 -18.209 0.0000 0.0000 1.0000 5 H(1) Bbb -0.1016 -54.198 -19.339 -18.079 -0.5683 0.8228 0.0000 Bcc 0.2039 108.787 38.818 36.287 0.8228 0.5683 0.0000 Baa -1.7184 -89.937 -32.092 -30.000 0.0000 0.0000 1.0000 6 Cl(35) Bbb -1.7170 -89.862 -32.065 -29.975 -0.5460 0.8378 0.0000 Bcc 3.4354 179.799 64.157 59.975 0.8378 0.5460 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012981838 -0.023310899 -0.007238957 2 1 -0.006869352 0.012334985 0.000103894 3 17 -0.013952983 0.005933528 0.000613776 4 17 0.002302718 0.014986327 0.000613776 5 1 0.007712318 -0.013848661 0.007001457 6 17 -0.002174539 0.003904721 -0.001093946 ------------------------------------------------------------------- Cartesian Forces: Max 0.023310899 RMS 0.009847943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014869349 RMS 0.007870752 Search for a saddle point. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40091 R2 0.00265 0.20211 R3 0.00265 0.02528 0.20211 R4 -0.00029 0.01301 0.01301 -0.00670 R5 0.00190 -0.00739 -0.00739 0.12714 0.04028 A1 0.00040 0.01024 -0.00575 -0.00414 0.00227 A2 0.00085 -0.00335 0.01752 -0.00862 0.00483 A3 0.00295 -0.01152 -0.01394 0.00630 -0.00332 A4 0.00094 0.01520 0.01681 -0.00839 0.00512 A5 -0.00239 0.00301 -0.01299 0.00619 -0.00374 A6 -0.00265 -0.01363 -0.00174 0.00869 -0.00516 A7 0.00048 0.00039 -0.00088 0.00060 0.00128 A8 -0.00057 0.00053 0.00018 -0.00087 -0.00152 D1 -0.00162 -0.01976 -0.01454 0.01587 -0.00908 D2 0.00073 0.00762 -0.02369 0.00261 -0.00157 D3 -0.00113 0.01969 -0.01211 0.00131 -0.00067 D4 -0.00186 0.01207 0.01158 -0.00130 0.00090 A1 A2 A3 A4 A5 A1 0.02474 A2 -0.01111 0.04650 A3 -0.00997 -0.01955 0.05504 A4 -0.01347 -0.00016 0.02312 0.06829 A5 -0.01367 0.01935 -0.02838 -0.03326 0.07182 A6 0.02298 -0.03556 -0.01838 -0.04272 -0.01719 A7 0.00043 -0.00158 -0.00025 0.00009 -0.00293 A8 0.00051 0.00028 0.00043 0.00027 -0.00167 D1 -0.01520 -0.01648 0.01103 -0.02478 0.02456 D2 0.01578 -0.01307 0.00263 -0.02390 0.01188 D3 0.00502 -0.02290 0.00280 0.01353 0.00412 D4 -0.01076 -0.00982 0.00017 0.03743 -0.00776 A6 A7 A8 D1 D2 A6 0.08964 A7 0.00424 0.03611 A8 0.00020 -0.00048 0.01482 D1 0.02073 0.00045 -0.00098 0.04467 D2 0.00634 -0.00149 -0.00018 0.00353 0.02856 D3 -0.00227 -0.00060 -0.00072 0.00048 0.01048 D4 -0.00861 0.00089 -0.00055 -0.00305 -0.01808 D3 D4 D3 0.02795 D4 0.01747 0.03555 ITU= 0 Eigenvalues --- -0.11780 0.01470 0.03492 0.04412 0.05883 Eigenvalues --- 0.07723 0.12865 0.14560 0.15930 0.18902 Eigenvalues --- 0.24672 0.40111 Eigenvectors required to have negative eigenvalues: R4 R5 D1 R3 R2 1 0.76151 -0.62922 -0.09375 -0.05452 -0.05226 A3 A2 A4 A6 A5 1 -0.04916 0.04535 0.04001 -0.03612 -0.03284 RFO step: Lambda0=5.546385140D-04 Lambda=-9.24104373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07301889 RMS(Int)= 0.00726660 Iteration 2 RMS(Cart)= 0.00621950 RMS(Int)= 0.00397776 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00397775 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00397775 ClnCor: largest displacement from symmetrization is 1.51D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02582 0.00010 0.00000 0.00119 0.00119 2.02701 R2 3.37130 -0.01344 0.00000 -0.09229 -0.09563 3.27567 R3 3.37130 -0.01344 0.00000 -0.09334 -0.09563 3.27567 R4 2.57003 -0.01276 0.00000 0.00339 0.00339 2.57342 R5 2.83459 0.00456 0.00000 -0.02794 -0.02796 2.80663 A1 1.89044 0.00421 0.00000 0.08271 0.07378 1.96422 A2 1.89044 0.00840 0.00000 0.08234 0.07378 1.96422 A3 1.94684 -0.00878 0.00000 -0.15616 -0.15644 1.79040 A4 1.95609 0.00685 0.00000 0.06575 0.06372 2.01981 A5 1.89044 -0.00423 0.00000 -0.04215 -0.03957 1.85087 A6 1.89044 -0.00657 0.00000 -0.03556 -0.03957 1.85087 A7 3.14159 0.00086 0.00000 0.02073 0.01804 3.15964 A8 3.14159 -0.00102 0.00000 -0.05126 -0.05310 3.08849 D1 -2.08451 -0.01487 0.00000 -0.19623 -0.20807 -2.29257 D2 2.07892 -0.00277 0.00000 -0.01854 -0.01554 2.06338 D3 -2.07892 -0.00090 0.00000 0.01480 0.01554 -2.06338 D4 2.12534 0.00187 0.00000 0.03333 0.03108 2.15642 Item Value Threshold Converged? Maximum Force 0.014869 0.000450 NO RMS Force 0.007871 0.000300 NO Maximum Displacement 0.172786 0.001800 NO RMS Displacement 0.074337 0.001200 NO Predicted change in Energy=-4.820913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028632 -0.051413 -0.011017 2 1 0 -0.050920 0.091434 1.049096 3 17 0 1.667679 0.022279 -0.570309 4 17 0 -0.897069 -1.406029 -0.570309 5 1 0 -0.588466 1.056682 -0.506796 6 17 0 -1.271379 2.282957 -0.992298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072647 0.000000 3 Cl 1.733411 2.362379 0.000000 4 Cl 1.733411 2.362379 2.935642 0.000000 5 H 1.361794 1.908261 2.482783 2.482783 0.000000 6 Cl 2.846441 3.234127 3.731862 3.731862 1.485204 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698888 0.065682 0.000000 2 1 0 -1.442540 0.838697 0.000000 3 17 0 -0.698888 -0.856389 1.467821 4 17 0 -0.698888 -0.856389 -1.467821 5 1 0 0.464601 0.773337 0.000000 6 17 0 1.701968 1.594772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2009174 1.7721108 1.1789728 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 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. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 244.5655239463 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: 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') 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") Beta Orbitals: 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") 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7972 S= 0.5233 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93474061 A.U. after 17 cycles Convg = 0.7531D-08 -V/T = 2.0074 = 0.0000 = 0.0000 = 0.5000 = 0.7938 S= 0.5217 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7938, after 0.7508 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001303895 -0.002341346 0.003351347 2 1 -0.001173446 0.002107103 -0.000207685 3 17 0.002480028 0.001029889 -0.001562434 4 17 -0.002181426 -0.001566075 -0.001562434 5 1 -0.000381149 0.000684412 -0.000148511 6 17 -0.000047902 0.000086016 0.000129718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351347 RMS 0.001567742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002894654 RMS 0.001338841 Search for a saddle point. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40091 R2 0.00281 0.20851 R3 0.00281 0.03154 0.20825 R4 -0.00029 0.01436 0.01435 -0.00660 R5 0.00193 -0.00671 -0.00674 0.12743 0.04025 A1 0.00029 0.00806 -0.00786 -0.00493 0.00228 A2 0.00075 -0.00474 0.01619 -0.00933 0.00500 A3 0.00316 -0.00765 -0.01021 0.00789 -0.00350 A4 0.00086 0.01401 0.01568 -0.00900 0.00527 A5 -0.00234 0.00391 -0.01213 0.00659 -0.00380 A6 -0.00260 -0.01369 -0.00183 0.00899 -0.00541 A7 0.00045 -0.00022 -0.00148 0.00040 0.00127 A8 -0.00049 0.00211 0.00171 -0.00030 -0.00153 D1 -0.00134 -0.01566 -0.01063 0.01789 -0.00952 D2 0.00075 0.00790 -0.02342 0.00276 -0.00161 D3 -0.00115 0.01906 -0.01272 0.00113 -0.00070 D4 -0.00190 0.01116 0.01070 -0.00163 0.00091 A1 A2 A3 A4 A5 A1 0.02492 A2 -0.01136 0.04587 A3 -0.00993 -0.01865 0.05414 A4 -0.01370 -0.00071 0.02391 0.06780 A5 -0.01362 0.01962 -0.02870 -0.03302 0.07171 A6 0.02356 -0.03483 -0.01975 -0.04209 -0.01756 A7 0.00051 -0.00161 -0.00033 0.00007 -0.00294 A8 0.00037 0.00045 0.00042 0.00043 -0.00170 D1 -0.01458 -0.01477 0.00868 -0.02329 0.02385 D2 0.01584 -0.01293 0.00243 -0.02378 0.01182 D3 0.00515 -0.02287 0.00262 0.01356 0.00409 D4 -0.01069 -0.00994 0.00019 0.03734 -0.00773 A6 A7 A8 D1 D2 A6 0.08909 A7 0.00437 0.03614 A8 -0.00022 -0.00055 0.01492 D1 0.01871 0.00049 -0.00140 0.04010 D2 0.00618 -0.00149 -0.00022 0.00315 0.02853 D3 -0.00218 -0.00056 -0.00082 0.00037 0.01047 D4 -0.00837 0.00093 -0.00060 -0.00277 -0.01805 D3 D4 D3 0.02799 D4 0.01752 0.03558 ITU= 0 0 Eigenvalues --- -0.11875 0.01476 0.03488 0.04360 0.06008 Eigenvalues --- 0.07399 0.12717 0.14567 0.15897 0.18896 Eigenvalues --- 0.25340 0.40113 Eigenvectors required to have negative eigenvalues: R4 R5 D1 A3 R3 1 0.76079 -0.62733 -0.11330 -0.05586 -0.05268 R2 A2 A6 A4 A5 1 -0.05042 0.04019 -0.03800 0.03792 -0.03246 RFO step: Lambda0=5.831796773D-06 Lambda=-2.01448909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01327896 RMS(Int)= 0.00017565 Iteration 2 RMS(Cart)= 0.00015882 RMS(Int)= 0.00006427 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006427 ClnCor: largest displacement from symmetrization is 1.53D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02701 0.00016 0.00000 0.00015 0.00015 2.02716 R2 3.27567 0.00289 0.00000 0.00966 0.00989 3.28556 R3 3.27567 0.00289 0.00000 0.01017 0.00989 3.28556 R4 2.57342 0.00083 0.00000 -0.00620 -0.00620 2.56722 R5 2.80663 0.00005 0.00000 0.01117 0.01116 2.81779 A1 1.96422 0.00049 0.00000 0.01120 0.01028 1.97450 A2 1.96422 0.00109 0.00000 0.00933 0.01028 1.97450 A3 1.79040 -0.00165 0.00000 -0.02117 -0.02117 1.76922 A4 2.01981 0.00082 0.00000 0.00359 0.00344 2.02325 A5 1.85087 -0.00054 0.00000 -0.00496 -0.00452 1.84635 A6 1.85087 -0.00079 0.00000 -0.00379 -0.00452 1.84635 A7 3.15964 0.00019 0.00000 0.00562 0.00668 3.16631 A8 3.08849 -0.00026 0.00000 -0.02166 -0.02087 3.06762 D1 -2.29257 -0.00263 0.00000 -0.02946 -0.02953 -2.32211 D2 2.06338 -0.00041 0.00000 0.00105 0.00039 2.06377 D3 -2.06338 -0.00016 0.00000 0.00056 -0.00039 -2.06377 D4 2.15642 0.00024 0.00000 -0.00049 -0.00078 2.15564 Item Value Threshold Converged? Maximum Force 0.002895 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.034747 0.001800 NO RMS Displacement 0.013302 0.001200 NO Predicted change in Energy=-9.798113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031203 -0.056030 -0.010606 2 1 0 -0.061160 0.109822 1.045191 3 17 0 1.674462 0.022475 -0.573121 4 17 0 -0.900807 -1.411693 -0.573121 5 1 0 -0.583514 1.047790 -0.509873 6 17 0 -1.271881 2.283859 -0.980724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072728 0.000000 3 Cl 1.738645 2.374647 0.000000 4 Cl 1.738645 2.374647 2.947685 0.000000 5 H 1.358514 1.889672 2.480671 2.480671 0.000000 6 Cl 2.848549 3.208834 3.736433 3.736433 1.491112 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699722 0.065150 0.000000 2 1 0 -1.420647 0.859512 0.000000 3 17 0 -0.699722 -0.857171 1.473843 4 17 0 -0.699722 -0.857171 -1.473843 5 1 0 0.466503 0.761913 0.000000 6 17 0 1.702531 1.595970 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1761124 1.7699632 1.1746139 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 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. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 244.0237593012 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: 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') 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") Beta Orbitals: 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") 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7940 S= 0.5217 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93482895 A.U. after 14 cycles Convg = 0.6461D-08 -V/T = 2.0075 = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7945, after 0.7508 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349600 -0.000627760 -0.000007999 2 1 0.000055634 -0.000099899 0.000072849 3 17 -0.000459725 0.000059353 0.000106470 4 17 0.000191613 0.000422083 0.000106470 5 1 -0.000267612 0.000480539 -0.000311477 6 17 0.000130491 -0.000234317 0.000033686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627760 RMS 0.000284779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467095 RMS 0.000223889 Search for a saddle point. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40091 R2 0.00257 0.21198 R3 0.00257 0.03513 0.21195 R4 -0.00011 0.01174 0.01164 -0.00461 R5 0.00168 -0.00390 -0.00381 0.12528 0.04224 A1 0.00011 0.00851 -0.00734 -0.00532 0.00188 A2 0.00060 -0.00493 0.01607 -0.00924 0.00395 A3 0.00368 -0.01237 -0.01516 0.01158 -0.00644 A4 0.00081 0.01332 0.01500 -0.00851 0.00424 A5 -0.00227 0.00411 -0.01195 0.00646 -0.00321 A6 -0.00256 -0.01265 -0.00079 0.00823 -0.00399 A7 0.00031 0.00092 -0.00028 -0.00048 0.00188 A8 -0.00006 -0.00147 -0.00206 0.00248 -0.00347 D1 -0.00067 -0.02112 -0.01637 0.02216 -0.01251 D2 0.00075 0.00801 -0.02332 0.00269 -0.00152 D3 -0.00116 0.01927 -0.01251 0.00096 -0.00048 D4 -0.00190 0.01126 0.01081 -0.00172 0.00104 A1 A2 A3 A4 A5 A1 0.02293 A2 -0.01375 0.04316 A3 -0.00816 -0.01561 0.05798 A4 -0.01501 -0.00207 0.02627 0.06722 A5 -0.01247 0.02089 -0.03029 -0.03240 0.07112 A6 0.02522 -0.03314 -0.02299 -0.04139 -0.01832 A7 -0.00017 -0.00263 -0.00092 -0.00065 -0.00242 A8 0.00248 0.00362 0.00234 0.00267 -0.00332 D1 -0.01144 -0.01000 0.01181 -0.01991 0.02142 D2 0.01588 -0.01291 0.00228 -0.02379 0.01181 D3 0.00531 -0.02273 0.00215 0.01359 0.00403 D4 -0.01057 -0.00982 -0.00012 0.03738 -0.00778 A6 A7 A8 D1 D2 A6 0.08828 A7 0.00533 0.03618 A8 -0.00322 -0.00068 0.01539 D1 0.01415 0.00025 -0.00057 0.04164 D2 0.00620 -0.00144 -0.00035 0.00296 0.02853 D3 -0.00221 -0.00043 -0.00121 -0.00023 0.01048 D4 -0.00841 0.00101 -0.00086 -0.00319 -0.01805 D3 D4 D3 0.02800 D4 0.01753 0.03558 ITU= 0 0 0 Eigenvalues --- -0.11622 0.01503 0.03476 0.04354 0.06253 Eigenvalues --- 0.06918 0.12634 0.14586 0.15993 0.18894 Eigenvalues --- 0.26108 0.40111 Eigenvectors required to have negative eigenvalues: R4 R5 D1 A3 R3 1 0.75777 -0.62117 -0.14240 -0.08112 -0.04597 A2 R2 A4 A6 A8 1 0.04592 -0.04470 0.03884 -0.03715 -0.03544 RFO step: Lambda0=1.994107482D-06 Lambda=-3.94978807D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329468 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 1.29D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02716 0.00005 0.00000 0.00008 0.00008 2.02724 R2 3.28556 -0.00047 0.00000 -0.00146 -0.00143 3.28414 R3 3.28556 -0.00047 0.00000 -0.00140 -0.00143 3.28414 R4 2.56722 0.00037 0.00000 -0.00282 -0.00282 2.56440 R5 2.81779 -0.00027 0.00000 0.00273 0.00273 2.82053 A1 1.97450 -0.00003 0.00000 -0.00011 -0.00018 1.97432 A2 1.97450 -0.00001 0.00000 -0.00029 -0.00018 1.97432 A3 1.76922 0.00031 0.00000 0.00347 0.00347 1.77270 A4 2.02325 0.00012 0.00000 0.00018 0.00017 2.02343 A5 1.84635 -0.00020 0.00000 -0.00153 -0.00153 1.84481 A6 1.84635 -0.00020 0.00000 -0.00150 -0.00153 1.84481 A7 3.16631 -0.00006 0.00000 -0.00155 -0.00154 3.16478 A8 3.06762 0.00009 0.00000 0.00519 0.00520 3.07282 D1 -2.32211 -0.00007 0.00000 0.00029 0.00029 -2.32181 D2 2.06377 0.00003 0.00000 0.00079 0.00070 2.06447 D3 -2.06377 -0.00004 0.00000 -0.00060 -0.00070 -2.06447 D4 2.15564 -0.00007 0.00000 -0.00138 -0.00141 2.15424 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.006470 0.001800 NO RMS Displacement 0.003307 0.001200 NO Predicted change in Energy=-9.764083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031027 -0.055714 -0.009390 2 1 0 -0.059460 0.106769 1.047135 3 17 0 1.672678 0.024527 -0.574017 4 17 0 -0.901612 -1.409095 -0.574017 5 1 0 -0.583060 1.046975 -0.507877 6 17 0 -1.271286 2.282790 -0.984148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072769 0.000000 3 Cl 1.737890 2.373858 0.000000 4 Cl 1.737890 2.373858 2.946565 0.000000 5 H 1.357024 1.891086 2.477525 2.477525 0.000000 6 Cl 2.848644 3.213985 3.732946 3.732946 1.492558 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701978 0.068416 0.000000 2 1 0 -1.423185 0.862579 0.000000 3 17 0 -0.701978 -0.853376 1.473282 4 17 0 -0.701978 -0.853376 -1.473282 5 1 0 0.465157 0.760738 0.000000 6 17 0 1.708068 1.587116 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1775784 1.7731022 1.1764268 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 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. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 244.1499544894 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: 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') 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") Beta Orbitals: 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") 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 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 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93482958 A.U. after 13 cycles Convg = 0.6363D-08 -V/T = 2.0075 = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7945, after 0.7508 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008877 -0.000015940 0.000018277 2 1 -0.000000741 0.000001331 0.000007496 3 17 0.000058322 0.000005601 -0.000005793 4 17 -0.000035471 -0.000046633 -0.000005793 5 1 -0.000068256 0.000122565 -0.000043131 6 17 0.000037270 -0.000066924 0.000028943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122565 RMS 0.000044662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081833 RMS 0.000032985 Search for a saddle point. Step number 4 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40094 R2 0.00264 0.21695 R3 0.00263 0.04014 0.21700 R4 0.00047 0.01431 0.01408 0.00119 R5 0.00104 -0.00774 -0.00751 0.11845 0.05015 A1 0.00025 0.00796 -0.00794 -0.00331 -0.00023 A2 0.00079 -0.00577 0.01515 -0.00656 0.00113 A3 0.00332 -0.01490 -0.01763 0.00928 -0.00366 A4 0.00099 0.01328 0.01489 -0.00575 0.00136 A5 -0.00216 0.00597 -0.01009 0.00678 -0.00393 A6 -0.00252 -0.01044 0.00144 0.00762 -0.00369 A7 0.00045 0.00158 0.00036 0.00023 0.00088 A8 -0.00049 -0.00341 -0.00393 0.00058 -0.00066 D1 -0.00059 -0.01907 -0.01432 0.02408 -0.01512 D2 0.00063 0.00739 -0.02390 0.00174 -0.00041 D3 -0.00107 0.01998 -0.01182 0.00152 -0.00116 D4 -0.00170 0.01259 0.01209 -0.00022 -0.00075 A1 A2 A3 A4 A5 A1 0.02375 A2 -0.01264 0.04467 A3 -0.00908 -0.01685 0.05823 A4 -0.01409 -0.00082 0.02492 0.06825 A5 -0.01248 0.02085 -0.03023 -0.03216 0.07124 A6 0.02482 -0.03370 -0.02248 -0.04161 -0.01817 A7 0.00021 -0.00215 -0.00098 -0.00005 -0.00256 A8 0.00128 0.00209 0.00217 0.00075 -0.00268 D1 -0.01139 -0.01000 0.01025 -0.01956 0.02228 D2 0.01552 -0.01340 0.00253 -0.02428 0.01180 D3 0.00552 -0.02245 0.00210 0.01391 0.00403 D4 -0.01000 -0.00905 -0.00043 0.03819 -0.00777 A6 A7 A8 D1 D2 A6 0.08863 A7 0.00504 0.03609 A8 -0.00210 -0.00023 0.01344 D1 0.01504 0.00067 -0.00181 0.04255 D2 0.00636 -0.00153 -0.00016 0.00253 0.02866 D3 -0.00231 -0.00042 -0.00118 0.00019 0.01042 D4 -0.00867 0.00111 -0.00101 -0.00234 -0.01825 D3 D4 D3 0.02801 D4 0.01760 0.03584 ITU= 0 0 0 0 Eigenvalues --- -0.10347 0.01300 0.03465 0.04392 0.06141 Eigenvalues --- 0.07166 0.12656 0.14664 0.16150 0.18901 Eigenvalues --- 0.27017 0.40114 Eigenvectors required to have negative eigenvalues: R4 R5 D1 A3 R2 1 0.76213 -0.61272 -0.15127 -0.07497 -0.05640 R3 A2 A1 A5 A6 1 -0.05581 0.04559 0.04362 -0.04357 -0.03944 RFO step: Lambda0=8.114063797D-08 Lambda=-6.06430450D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018769 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.41D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 0.00001 0.00000 0.00002 0.00002 2.02726 R2 3.28414 0.00006 0.00000 0.00031 0.00029 3.28443 R3 3.28414 0.00006 0.00000 0.00030 0.00029 3.28443 R4 2.56440 0.00006 0.00000 -0.00069 -0.00069 2.56371 R5 2.82053 -0.00008 0.00000 0.00032 0.00032 2.82084 A1 1.97432 -0.00001 0.00000 -0.00023 -0.00021 1.97411 A2 1.97432 -0.00001 0.00000 -0.00019 -0.00021 1.97411 A3 1.77270 -0.00001 0.00000 0.00010 0.00010 1.77280 A4 2.02343 0.00001 0.00000 0.00000 0.00001 2.02344 A5 1.84481 0.00001 0.00000 0.00021 0.00020 1.84502 A6 1.84481 0.00001 0.00000 0.00021 0.00020 1.84502 A7 3.16478 0.00000 0.00000 0.00004 -0.00001 3.16477 A8 3.07282 -0.00001 0.00000 0.00005 0.00001 3.07284 D1 -2.32181 0.00001 0.00000 0.00055 0.00053 -2.32128 D2 2.06447 -0.00001 0.00000 -0.00013 -0.00011 2.06436 D3 -2.06447 0.00001 0.00000 0.00008 0.00011 -2.06436 D4 2.15424 0.00002 0.00000 0.00022 0.00022 2.15446 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy= 1.041886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0728 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7379 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7379 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.357 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.4926 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.12 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.12 -DE/DX = 0.0 ! ! A3 A(2,1,5) 101.5681 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.9339 -DE/DX = 0.0 ! ! A5 A(3,1,5) 105.7001 -DE/DX = 0.0 ! ! A6 A(4,1,5) 105.7001 -DE/DX = 0.0 ! ! A7 L(1,5,6,4,-1) 181.3285 -DE/DX = 0.0 ! ! A8 L(1,5,6,4,-2) 176.0598 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -133.0301 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 118.2857 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.2857 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 123.4287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031027 -0.055714 -0.009390 2 1 0 -0.059460 0.106769 1.047135 3 17 0 1.672678 0.024527 -0.574017 4 17 0 -0.901612 -1.409095 -0.574017 5 1 0 -0.583060 1.046975 -0.507877 6 17 0 -1.271286 2.282790 -0.984148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072769 0.000000 3 Cl 1.737890 2.373858 0.000000 4 Cl 1.737890 2.373858 2.946565 0.000000 5 H 1.357024 1.891086 2.477525 2.477525 0.000000 6 Cl 2.848644 3.213985 3.732946 3.732946 1.492558 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701978 0.068416 0.000000 2 1 0 -1.423185 0.862579 0.000000 3 17 0 -0.701978 -0.853376 1.473282 4 17 0 -0.701978 -0.853376 -1.473282 5 1 0 0.465157 0.760738 0.000000 6 17 0 1.708068 1.587116 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1775784 1.7731022 1.1764268 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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') 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") Beta Orbitals: 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") 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') The electronic state is 2-A'. Alpha occ. eigenvalues -- -104.27613-104.27595-104.23648 -11.35961 -10.58070 Alpha occ. eigenvalues -- -10.58068 -10.53959 -8.04633 -8.04621 -8.04312 Alpha occ. eigenvalues -- -8.04301 -8.04213 -8.04201 -8.01603 -7.99961 Alpha occ. eigenvalues -- -7.99959 -1.24899 -1.13651 -1.11002 -0.92980 Alpha occ. eigenvalues -- -0.72019 -0.67875 -0.63387 -0.54795 -0.50956 Alpha occ. eigenvalues -- -0.49518 -0.48185 -0.47203 -0.46980 -0.41527 Alpha virt. eigenvalues -- 0.13020 0.19092 0.25308 0.29003 0.58099 Alpha virt. eigenvalues -- 0.65392 0.65455 0.71583 0.72458 0.72968 Alpha virt. eigenvalues -- 0.75061 0.76701 0.77722 0.81247 0.82434 Alpha virt. eigenvalues -- 0.85220 0.85574 0.92452 0.95135 1.07097 Alpha virt. eigenvalues -- 1.07761 1.09481 1.09796 1.09931 1.10036 Alpha virt. eigenvalues -- 1.11480 1.14359 1.14382 1.23032 1.26159 Alpha virt. eigenvalues -- 1.30471 1.33509 1.39049 1.41358 1.42530 Alpha virt. eigenvalues -- 1.50596 2.24875 4.26805 4.32370 4.32687 Beta occ. eigenvalues -- -104.27573-104.27555-104.22992 -11.34000 -10.58028 Beta occ. eigenvalues -- -10.58026 -10.53312 -8.04719 -8.04711 -8.04189 Beta occ. eigenvalues -- -8.04176 -8.04048 -8.04041 -7.99604 -7.99603 Beta occ. eigenvalues -- -7.98763 -1.22572 -1.13218 -1.05433 -0.88353 Beta occ. eigenvalues -- -0.67435 -0.63246 -0.62211 -0.50038 -0.49260 Beta occ. eigenvalues -- -0.48138 -0.48063 -0.45966 -0.45745 Beta virt. eigenvalues -- -0.03531 0.14949 0.21092 0.26568 0.33353 Beta virt. eigenvalues -- 0.58175 0.65464 0.67330 0.72316 0.72828 Beta virt. eigenvalues -- 0.73659 0.76192 0.77795 0.77934 0.82459 Beta virt. eigenvalues -- 0.85761 0.86181 0.86690 0.96204 0.97454 Beta virt. eigenvalues -- 1.07643 1.08217 1.10020 1.10421 1.11447 Beta virt. eigenvalues -- 1.14837 1.14903 1.14994 1.15386 1.23818 Beta virt. eigenvalues -- 1.26625 1.32987 1.34392 1.41798 1.41897 Beta virt. eigenvalues -- 1.43434 1.49367 2.27096 4.26937 4.32801 Beta virt. eigenvalues -- 4.33644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.883511 0.349298 0.159686 0.159686 0.029476 -0.086918 2 H 0.349298 0.418214 -0.040380 -0.040380 -0.022505 0.000450 3 Cl 0.159686 -0.040380 16.921815 -0.072153 -0.045421 0.005078 4 Cl 0.159686 -0.040380 -0.072153 16.921815 -0.045421 0.005078 5 H 0.029476 -0.022505 -0.045421 -0.045421 0.780911 0.121795 6 Cl -0.086918 0.000450 0.005078 0.005078 0.121795 17.118996 Mulliken atomic charges: 1 1 C -0.494740 2 H 0.335304 3 Cl 0.071375 4 Cl 0.071375 5 H 0.181165 6 Cl -0.164479 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021729 3 Cl 0.071375 4 Cl 0.071375 6 Cl -0.164479 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.980041 -0.033327 -0.099042 -0.099042 0.082299 -0.094186 2 H -0.033327 -0.026293 0.004666 0.004666 0.009279 0.002626 3 Cl -0.099042 0.004666 0.079400 0.007944 0.006575 0.007698 4 Cl -0.099042 0.004666 0.007944 0.079400 0.006575 0.007698 5 H 0.082299 0.009279 0.006575 0.006575 -0.381700 0.023871 6 Cl -0.094186 0.002626 0.007698 0.007698 0.023871 0.592554 Mulliken atomic spin densities: 1 1 C 0.736742 2 H -0.038382 3 Cl 0.007240 4 Cl 0.007240 5 H -0.253101 6 Cl 0.540261 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 868.9375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2364 Y= -0.0711 Z= 0.0000 Tot= 2.2375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3767 YY= -47.0751 ZZ= -46.0558 XY= -3.1233 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1258 YY= -0.5726 ZZ= 0.4467 XY= -3.1233 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5931 YYY= -4.9663 ZZZ= 0.0000 XYY= -2.7076 XXY= 1.4205 XXZ= 0.0000 XZZ= -0.6025 YZZ= -5.5492 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.8174 YYYY= -366.3583 ZZZZ= -358.4109 XXXY= -146.7951 XXXZ= 0.0000 YYYX= -149.7700 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.7709 XXZZ= -129.3031 YYZZ= -115.6164 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -47.9851 N-N= 2.441499544894D+02 E-N=-5.743025501254D+03 KE= 2.099412997255D+03 Symmetry A' KE= 1.347854093871D+03 Symmetry A" KE= 7.515589033841D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.25279 284.17936 101.40226 94.79203 2 H(1) -0.00922 -41.20385 -14.70256 -13.74412 3 Cl(35) 0.01639 7.18848 2.56503 2.39782 4 Cl(35) 0.01639 7.18848 2.56503 2.39782 5 H(1) -0.05928 -264.98339 -94.55266 -88.38895 6 Cl(35) 0.01719 7.53669 2.68928 2.51397 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.488510 -0.166379 -0.322131 2 Atom 0.019455 0.028821 -0.048276 3 Atom 0.365920 -0.011342 -0.354578 4 Atom 0.365920 -0.011342 -0.354578 5 Atom 0.112772 -0.012010 -0.100762 6 Atom 1.778997 -0.213617 -1.565380 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.346784 0.000000 0.000000 2 Atom -0.040232 0.000000 0.000000 3 Atom 0.326683 -0.238315 0.071250 4 Atom 0.326683 0.238315 -0.071250 5 Atom 0.136997 0.000000 0.000000 6 Atom 2.124905 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3221 -43.227 -15.424 -14.419 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3159 -42.388 -15.125 -14.139 -0.3959 0.9183 0.0000 Bcc 0.6380 85.615 30.550 28.558 0.9183 0.3959 0.0000 Baa -0.0483 -25.758 -9.191 -8.592 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0164 -8.732 -3.116 -2.913 0.7469 0.6650 0.0000 Bcc 0.0646 34.490 12.307 11.505 -0.6650 0.7469 0.0000 Baa -0.4937 -25.841 -9.221 -8.620 0.3786 -0.3810 0.8435 3 Cl(35) Bbb -0.0932 -4.877 -1.740 -1.627 -0.3117 0.8056 0.5038 Bcc 0.5869 30.718 10.961 10.246 0.8715 0.4537 -0.1863 Baa -0.4937 -25.841 -9.221 -8.620 -0.3786 0.3810 0.8435 4 Cl(35) Bbb -0.0932 -4.877 -1.740 -1.627 -0.3117 0.8056 -0.5038 Bcc 0.5869 30.718 10.961 10.246 0.8715 0.4537 0.1863 Baa -0.1008 -53.762 -19.183 -17.933 0.0000 0.0000 1.0000 5 H(1) Bbb -0.1002 -53.438 -19.068 -17.825 -0.5411 0.8410 0.0000 Bcc 0.2009 107.199 38.251 35.758 0.8410 0.5411 0.0000 Baa -1.5654 -81.928 -29.234 -27.328 0.0000 0.0000 1.0000 6 Cl(35) Bbb -1.5642 -81.866 -29.212 -27.308 -0.5364 0.8440 0.0000 Bcc 3.1296 163.794 58.446 54.636 0.8440 0.5364 0.0000 --------------------------------------------------------------------------------- B after Tr= -0.287838 0.516857 -1.164024 Rot= -0.593802 0.046512 0.705575 0.383927 Ang= 252.85 deg. Final structure in terms of initial Z-matrix: C H,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,4,D2,0 Cl,1,B5,2,A4,5,D3,0 Variables: B1=1.07276869 B2=1.73789003 B3=1.73789003 B4=1.35702442 B5=2.84864426 A1=113.11996226 A2=113.11996226 A3=101.56806769 A4=100.02644336 D1=134.37382743 D2=112.81308629 D3=0. 1|1|UNPC-CHWS-140|FTS|UHF|3-21G*|C1H2Cl3(2)|JG1208|16-Feb-2012|0||# op t=(calcfc,ts,noeigen) freq hf/3-21g* geom=connectivity||TS Structure A ||0,2|C,0.0310270283,-0.0557138307,-0.0093895457|H,-0.0594597205,0.106 7691296,1.0471349949|Cl,1.6726783322,0.0245269277,-0.5740170136|Cl,-0. 901612289,-1.4090953316,-0.5740170136|H,-0.5830602777,1.0469749578,-0. 5078767482|Cl,-1.2712858097,2.2827904041,-0.9841476246||Version=IA32W- G09RevB.01|State=2-A'|HF=-1410.9348296|S2=0.794549|S2-1=0.|S2A=0.75078 4|RMSD=6.363e-009|RMSF=4.466e-005|Dipole=0.2729728,-0.490165,0.67836|Q uadrupole=-0.3334286,-1.8138824,2.147311,1.1951144,-0.1596802,0.286730 6|PG=CS [SG(C1H2Cl1),X(Cl2)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 21:11:43 2012. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UHF/3-21G* Freq --------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,116=2/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,11=1,30=1/3; 99//99; -------------- TS Structure A -------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\jg1208\Computational Labs 2012\Module 3\Optional\jg_structurea_ts.chk Charge = 0 Multiplicity = 2 C,0,0.0310270283,-0.0557138307,-0.0093895457 H,0,-0.0594597205,0.1067691296,1.0471349949 Cl,0,1.6726783322,0.0245269277,-0.5740170136 Cl,0,-0.901612289,-1.4090953316,-0.5740170136 H,0,-0.5830602777,1.0469749578,-0.5078767482 Cl,0,-1.2712858097,2.2827904041,-0.9841476246 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0728 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7379 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7379 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.357 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.4926 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.12 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 113.12 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 101.5681 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.9339 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 105.7001 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 105.7001 calculate D2E/DX2 analytically ! ! A7 L(1,5,6,4,-1) 181.3285 calculate D2E/DX2 analytically ! ! A8 L(1,5,6,4,-2) 176.0598 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -133.0301 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 118.2857 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -118.2857 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 123.4287 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031027 -0.055714 -0.009390 2 1 0 -0.059460 0.106769 1.047135 3 17 0 1.672678 0.024527 -0.574017 4 17 0 -0.901612 -1.409095 -0.574017 5 1 0 -0.583060 1.046975 -0.507877 6 17 0 -1.271286 2.282790 -0.984148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072769 0.000000 3 Cl 1.737890 2.373858 0.000000 4 Cl 1.737890 2.373858 2.946565 0.000000 5 H 1.357024 1.891086 2.477525 2.477525 0.000000 6 Cl 2.848644 3.213985 3.732946 3.732946 1.492558 6 6 Cl 0.000000 Stoichiometry CH2Cl3(2) Framework group CS[SG(CH2Cl),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701978 0.068416 0.000000 2 1 0 -1.423185 0.862579 0.000000 3 17 0 -0.701978 -0.853376 1.473282 4 17 0 -0.701978 -0.853376 -1.473282 5 1 0 0.465157 0.760738 0.000000 6 17 0 1.708068 1.587116 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1775784 1.7731022 1.1764268 Standard basis: 3-21G* (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 26 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. 70 basis functions, 120 primitive gaussians, 70 cartesian basis functions 30 alpha electrons 29 beta electrons nuclear repulsion energy 244.1499544894 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 44 26 NBsUse= 70 1.00D-06 NBFU= 44 26 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\jg1208\Computational Labs 2012\Module 3\Optional\jg_structurea_ts.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: 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') 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") Beta Orbitals: 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") 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 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 and R2 ints in memory in canonical form, NReq=7031470. SCF Done: E(UHF) = -1410.93482958 A.U. after 1 cycles Convg = 0.1202D-08 -V/T = 2.0075 = 0.0000 = 0.0000 = 0.5000 = 0.7945 S= 0.5220 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7945, after 0.7508 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 30 NBE= 29 NFC= 0 NFV= 0 NROrb= 70 NOA= 30 NOB= 29 NVA= 40 NVB= 41 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 and R2 ints in memory in canonical form, NReq=6998255. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 7.96D-14 3.33D-08 XBig12= 2.44D+01 2.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.96D-14 3.33D-08 XBig12= 1.52D+00 3.59D-01. 3 vectors produced by pass 2 Test12= 7.96D-14 3.33D-08 XBig12= 1.59D-01 1.19D-01. 3 vectors produced by pass 3 Test12= 7.96D-14 3.33D-08 XBig12= 1.29D-02 3.57D-02. 3 vectors produced by pass 4 Test12= 7.96D-14 3.33D-08 XBig12= 9.58D-04 1.05D-02. 3 vectors produced by pass 5 Test12= 7.96D-14 3.33D-08 XBig12= 3.40D-05 3.15D-03. 3 vectors produced by pass 6 Test12= 7.96D-14 3.33D-08 XBig12= 2.77D-06 6.32D-04. 3 vectors produced by pass 7 Test12= 7.96D-14 3.33D-08 XBig12= 1.83D-07 1.03D-04. 3 vectors produced by pass 8 Test12= 7.96D-14 3.33D-08 XBig12= 1.17D-08 2.56D-05. 3 vectors produced by pass 9 Test12= 7.96D-14 3.33D-08 XBig12= 5.83D-10 5.08D-06. 3 vectors produced by pass 10 Test12= 7.96D-14 3.33D-08 XBig12= 2.24D-11 1.21D-06. 3 vectors produced by pass 11 Test12= 7.96D-14 3.33D-08 XBig12= 1.08D-12 2.74D-07. 3 vectors produced by pass 12 Test12= 7.96D-14 3.33D-08 XBig12= 5.13D-14 5.42D-08. Inverted reduced A of dimension 39 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=6998327. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 1.33D-14 5.56D-09 XBig12= 1.24D-01 1.46D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.33D-14 5.56D-09 XBig12= 3.21D-03 2.12D-02. 15 vectors produced by pass 2 Test12= 1.33D-14 5.56D-09 XBig12= 2.05D-04 4.22D-03. 15 vectors produced by pass 3 Test12= 1.33D-14 5.56D-09 XBig12= 8.94D-06 6.15D-04. 15 vectors produced by pass 4 Test12= 1.33D-14 5.56D-09 XBig12= 3.39D-07 1.59D-04. 15 vectors produced by pass 5 Test12= 1.33D-14 5.56D-09 XBig12= 6.00D-09 1.54D-05. 15 vectors produced by pass 6 Test12= 1.33D-14 5.56D-09 XBig12= 1.49D-10 3.43D-06. 15 vectors produced by pass 7 Test12= 1.33D-14 5.56D-09 XBig12= 2.59D-12 3.41D-07. 8 vectors produced by pass 8 Test12= 1.33D-14 5.56D-09 XBig12= 4.27D-14 3.24D-08. Inverted reduced A of dimension 128 with in-core refinement. Isotropic polarizability for W= 0.000000 45.83 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: Alpha Orbitals: 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') 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") Beta Orbitals: 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") 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') The electronic state is 2-A'. Alpha occ. eigenvalues -- -104.27613-104.27595-104.23648 -11.35961 -10.58070 Alpha occ. eigenvalues -- -10.58068 -10.53959 -8.04633 -8.04621 -8.04312 Alpha occ. eigenvalues -- -8.04301 -8.04213 -8.04201 -8.01603 -7.99961 Alpha occ. eigenvalues -- -7.99959 -1.24899 -1.13651 -1.11002 -0.92980 Alpha occ. eigenvalues -- -0.72019 -0.67875 -0.63387 -0.54795 -0.50956 Alpha occ. eigenvalues -- -0.49518 -0.48185 -0.47203 -0.46980 -0.41527 Alpha virt. eigenvalues -- 0.13020 0.19092 0.25308 0.29003 0.58099 Alpha virt. eigenvalues -- 0.65392 0.65455 0.71583 0.72458 0.72968 Alpha virt. eigenvalues -- 0.75061 0.76701 0.77722 0.81247 0.82434 Alpha virt. eigenvalues -- 0.85220 0.85574 0.92452 0.95135 1.07097 Alpha virt. eigenvalues -- 1.07761 1.09481 1.09796 1.09931 1.10036 Alpha virt. eigenvalues -- 1.11480 1.14359 1.14382 1.23032 1.26159 Alpha virt. eigenvalues -- 1.30471 1.33509 1.39049 1.41358 1.42530 Alpha virt. eigenvalues -- 1.50596 2.24875 4.26805 4.32370 4.32687 Beta occ. eigenvalues -- -104.27573-104.27555-104.22992 -11.34000 -10.58028 Beta occ. eigenvalues -- -10.58026 -10.53312 -8.04719 -8.04711 -8.04189 Beta occ. eigenvalues -- -8.04176 -8.04048 -8.04041 -7.99604 -7.99603 Beta occ. eigenvalues -- -7.98763 -1.22572 -1.13218 -1.05433 -0.88353 Beta occ. eigenvalues -- -0.67435 -0.63246 -0.62211 -0.50038 -0.49260 Beta occ. eigenvalues -- -0.48138 -0.48063 -0.45966 -0.45745 Beta virt. eigenvalues -- -0.03531 0.14949 0.21092 0.26568 0.33353 Beta virt. eigenvalues -- 0.58175 0.65464 0.67330 0.72316 0.72828 Beta virt. eigenvalues -- 0.73659 0.76192 0.77795 0.77934 0.82459 Beta virt. eigenvalues -- 0.85761 0.86181 0.86690 0.96204 0.97454 Beta virt. eigenvalues -- 1.07643 1.08217 1.10020 1.10421 1.11447 Beta virt. eigenvalues -- 1.14837 1.14903 1.14994 1.15386 1.23818 Beta virt. eigenvalues -- 1.26625 1.32987 1.34392 1.41798 1.41897 Beta virt. eigenvalues -- 1.43434 1.49367 2.27096 4.26937 4.32801 Beta virt. eigenvalues -- 4.33644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.883511 0.349298 0.159686 0.159686 0.029476 -0.086918 2 H 0.349298 0.418214 -0.040380 -0.040380 -0.022505 0.000450 3 Cl 0.159686 -0.040380 16.921815 -0.072153 -0.045421 0.005078 4 Cl 0.159686 -0.040380 -0.072153 16.921815 -0.045421 0.005078 5 H 0.029476 -0.022505 -0.045421 -0.045421 0.780911 0.121795 6 Cl -0.086918 0.000450 0.005078 0.005078 0.121795 17.118996 Mulliken atomic charges: 1 1 C -0.494740 2 H 0.335304 3 Cl 0.071375 4 Cl 0.071375 5 H 0.181165 6 Cl -0.164479 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021729 3 Cl 0.071375 4 Cl 0.071375 6 Cl -0.164479 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.980041 -0.033327 -0.099042 -0.099042 0.082299 -0.094186 2 H -0.033327 -0.026293 0.004666 0.004666 0.009279 0.002626 3 Cl -0.099042 0.004666 0.079400 0.007944 0.006575 0.007698 4 Cl -0.099042 0.004666 0.007944 0.079400 0.006575 0.007698 5 H 0.082299 0.009279 0.006575 0.006575 -0.381700 0.023871 6 Cl -0.094186 0.002626 0.007698 0.007698 0.023871 0.592554 Mulliken atomic spin densities: 1 1 C 0.736742 2 H -0.038382 3 Cl 0.007240 4 Cl 0.007240 5 H -0.253101 6 Cl 0.540261 Sum of Mulliken atomic spin densities = 1.00000 APT atomic charges: 1 1 C 1.093813 2 H -0.042020 3 Cl -0.332516 4 Cl -0.332516 5 H -0.391323 6 Cl 0.004562 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.660470 2 H 0.000000 3 Cl -0.332516 4 Cl -0.332516 5 H 0.000000 6 Cl 0.004562 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 868.9375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2364 Y= -0.0711 Z= 0.0000 Tot= 2.2375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3767 YY= -47.0751 ZZ= -46.0558 XY= -3.1233 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1258 YY= -0.5726 ZZ= 0.4467 XY= -3.1233 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5931 YYY= -4.9663 ZZZ= 0.0000 XYY= -2.7076 XXY= 1.4205 XXZ= 0.0000 XZZ= -0.6025 YZZ= -5.5492 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.8174 YYYY= -366.3583 ZZZZ= -358.4109 XXXY= -146.7951 XXXZ= 0.0000 YYYX= -149.7700 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.7709 XXZZ= -129.3031 YYZZ= -115.6164 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -47.9851 N-N= 2.441499544894D+02 E-N=-5.743025501230D+03 KE= 2.099412997273D+03 Symmetry A' KE= 1.347854093881D+03 Symmetry A" KE= 7.515589033921D+02 Exact polarizability: 47.907 20.503 44.746 0.000 0.000 44.843 Approx polarizability: 34.031 9.192 33.972 0.000 0.000 39.199 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.25279 284.17943 101.40229 94.79206 2 H(1) -0.00922 -41.20385 -14.70256 -13.74412 3 Cl(35) 0.01639 7.18848 2.56503 2.39782 4 Cl(35) 0.01639 7.18848 2.56503 2.39782 5 H(1) -0.05928 -264.98344 -94.55268 -88.38896 6 Cl(35) 0.01719 7.53669 2.68928 2.51397 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.488510 -0.166379 -0.322131 2 Atom 0.019455 0.028821 -0.048276 3 Atom 0.365920 -0.011342 -0.354578 4 Atom 0.365920 -0.011342 -0.354578 5 Atom 0.112772 -0.012010 -0.100762 6 Atom 1.778997 -0.213618 -1.565380 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.346784 0.000000 0.000000 2 Atom -0.040232 0.000000 0.000000 3 Atom 0.326683 -0.238315 0.071251 4 Atom 0.326683 0.238315 -0.071251 5 Atom 0.136997 0.000000 0.000000 6 Atom 2.124905 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3221 -43.227 -15.424 -14.419 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3159 -42.388 -15.125 -14.139 -0.3959 0.9183 0.0000 Bcc 0.6380 85.615 30.550 28.558 0.9183 0.3959 0.0000 Baa -0.0483 -25.758 -9.191 -8.592 0.0000 0.0000 1.0000 2 H(1) Bbb -0.0164 -8.732 -3.116 -2.913 0.7469 0.6650 0.0000 Bcc 0.0646 34.490 12.307 11.505 -0.6650 0.7469 0.0000 Baa -0.4937 -25.841 -9.221 -8.620 0.3786 -0.3810 0.8435 3 Cl(35) Bbb -0.0932 -4.877 -1.740 -1.627 -0.3117 0.8056 0.5038 Bcc 0.5869 30.718 10.961 10.246 0.8715 0.4537 -0.1863 Baa -0.4937 -25.841 -9.221 -8.620 -0.3786 0.3810 0.8435 4 Cl(35) Bbb -0.0932 -4.877 -1.740 -1.627 -0.3117 0.8056 -0.5038 Bcc 0.5869 30.718 10.961 10.246 0.8715 0.4537 0.1863 Baa -0.1008 -53.762 -19.183 -17.933 0.0000 0.0000 1.0000 5 H(1) Bbb -0.1002 -53.438 -19.068 -17.825 -0.5411 0.8410 0.0000 Bcc 0.2009 107.199 38.251 35.758 0.8410 0.5411 0.0000 Baa -1.5654 -81.928 -29.234 -27.328 0.0000 0.0000 1.0000 6 Cl(35) Bbb -1.5642 -81.866 -29.212 -27.308 -0.5364 0.8440 0.0000 Bcc 3.1296 163.794 58.446 54.636 0.8440 0.5364 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----2266.3083 -3.9534 -2.2039 -0.8588 -0.0045 -0.0042 Low frequencies --- -0.0003 100.6961 165.0640 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -2266.3083 100.6959 165.0640 Red. masses -- 1.0764 22.9198 10.6549 Frc consts -- 3.2574 0.1369 0.1710 IR Inten -- 1769.0985 1.2845 1.4162 Raman Activ -- 2422.7948 6.1940 8.5058 Depolar (P) -- 0.3783 0.7500 0.5075 Depolar (U) -- 0.5489 0.8571 0.6733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 0.00 0.00 -0.33 -0.30 0.07 0.00 2 1 0.09 0.08 0.00 0.00 0.00 -0.33 -0.57 -0.18 0.00 3 17 0.00 0.00 0.00 0.34 0.30 -0.14 0.18 0.14 0.04 4 17 0.00 0.00 0.00 -0.34 -0.30 -0.14 0.18 0.14 -0.04 5 1 0.83 0.53 0.00 0.00 0.00 -0.42 -0.49 0.22 0.00 6 17 -0.01 -0.01 0.00 0.00 0.00 0.41 -0.23 -0.30 0.00 4 5 6 A' A' A' Frequencies -- 317.7574 415.9454 774.1104 Red. masses -- 12.0943 3.7088 6.6653 Frc consts -- 0.7195 0.3781 2.3533 IR Inten -- 2.0354 4.4465 37.8251 Raman Activ -- 5.6094 21.6444 34.5137 Depolar (P) -- 0.6759 0.1899 0.7146 Depolar (U) -- 0.8066 0.3192 0.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.33 0.00 0.35 0.03 0.00 0.04 0.60 0.00 2 1 0.49 -0.14 0.00 0.68 0.33 0.00 0.11 0.68 0.00 3 17 -0.03 0.07 0.36 0.00 0.03 -0.08 0.01 -0.11 0.11 4 17 -0.03 0.07 -0.36 0.00 0.03 0.08 0.01 -0.11 -0.11 5 1 0.29 -0.46 0.00 0.35 -0.37 0.00 0.22 0.25 0.00 6 17 -0.06 -0.01 0.00 -0.14 -0.07 0.00 -0.03 -0.02 0.00 7 8 9 A" A' A" Frequencies -- 859.6359 978.5505 1157.3684 Red. masses -- 7.3824 1.3435 1.0387 Frc consts -- 3.2142 0.7580 0.8197 IR Inten -- 142.6857 1.9015 2.0968 Raman Activ -- 4.9565 58.4448 9.4814 Depolar (P) -- 0.7500 0.3687 0.7500 Depolar (U) -- 0.8571 0.5388 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.66 0.17 0.02 0.00 0.00 0.00 0.05 2 1 0.00 0.00 0.57 -0.37 -0.47 0.00 0.00 0.00 0.16 3 17 0.00 0.09 -0.13 -0.02 0.00 0.00 -0.01 0.00 0.00 4 17 0.00 -0.09 -0.13 -0.02 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.44 -0.24 0.75 0.00 0.00 0.00 -0.99 6 17 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 10 11 12 A' A" A' Frequencies -- 1311.5697 1374.2950 3365.8946 Red. masses -- 1.0578 1.0960 1.0863 Frc consts -- 1.0721 1.2196 7.2508 IR Inten -- 3.1635 28.6859 8.6865 Raman Activ -- 7.3913 7.8300 95.2019 Depolar (P) -- 0.5815 0.7500 0.1838 Depolar (U) -- 0.7354 0.8571 0.3105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 0.00 -0.09 0.06 -0.06 0.00 2 1 0.54 0.47 0.00 0.00 0.00 0.99 -0.68 0.73 0.00 3 17 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 1 -0.48 0.50 0.00 0.00 0.00 0.11 0.01 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 118.92221 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 567.961191017.843871534.08706 X 0.71266 0.00000 -0.70151 Y 0.70151 0.00000 0.71266 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15250 0.08510 0.05646 Rotational constants (GHZ): 3.17758 1.77310 1.17643 1 imaginary frequencies ignored. Zero-point vibrational energy 64723.3 (Joules/Mol) 15.46923 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.88 237.49 457.18 598.45 1113.77 (Kelvin) 1236.82 1407.91 1665.19 1887.05 1977.30 4842.77 Zero-point correction= 0.024652 (Hartree/Particle) Thermal correction to Energy= 0.029756 Thermal correction to Enthalpy= 0.030700 Thermal correction to Gibbs Free Energy= -0.006663 Sum of electronic and zero-point Energies= -1410.910178 Sum of electronic and thermal Energies= -1410.905074 Sum of electronic and thermal Enthalpies= -1410.904130 Sum of electronic and thermal Free Energies= -1410.941492 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.672 15.016 78.636 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.235 Rotational 0.889 2.981 28.274 Vibrational 16.894 9.055 8.750 Vibration 1 0.604 1.949 3.441 Vibration 2 0.623 1.885 2.491 Vibration 3 0.704 1.640 1.322 Vibration 4 0.779 1.436 0.906 Q Log10(Q) Ln(Q) Total Bot 0.116053D+04 3.064655 7.056629 Total V=0 0.253320D+15 14.403670 33.165675 Vib (Bot) 0.337679D-10 -10.471496 -24.111510 Vib (Bot) 1 0.203782D+01 0.309166 0.711880 Vib (Bot) 2 0.122284D+01 0.087368 0.201173 Vib (Bot) 3 0.592382D+00 -0.227398 -0.523603 Vib (Bot) 4 0.423450D+00 -0.373198 -0.859320 Vib (V=0) 0.737087D+01 0.867519 1.997535 Vib (V=0) 1 0.259826D+01 0.414683 0.954843 Vib (V=0) 2 0.182111D+01 0.260336 0.599446 Vib (V=0) 3 0.127519D+01 0.105574 0.243094 Vib (V=0) 4 0.115522D+01 0.062664 0.144288 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.509741D+08 7.707350 17.746828 Rotational 0.337110D+06 5.527771 12.728164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008877 -0.000015940 0.000018281 2 1 -0.000000741 0.000001331 0.000007495 3 17 0.000058324 0.000005601 -0.000005794 4 17 -0.000035473 -0.000046634 -0.000005794 5 1 -0.000068258 0.000122568 -0.000043131 6 17 0.000037271 -0.000066925 0.000028942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122568 RMS 0.000044663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081834 RMS 0.000032986 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39905 R2 0.00244 0.25008 R3 0.00245 0.02559 0.25008 R4 0.00238 0.01593 0.01591 0.00939 R5 0.00049 -0.00777 -0.00777 0.12075 0.05508 A1 0.00014 0.00740 -0.00850 -0.00369 0.00181 A2 0.00044 -0.00686 0.01195 -0.00878 0.00439 A3 0.00507 -0.01329 -0.01512 0.01308 -0.00649 A4 0.00061 0.01110 0.01228 -0.00772 0.00410 A5 -0.00307 0.01362 -0.01646 0.00541 -0.00288 A6 -0.00322 -0.01593 0.01081 0.00735 -0.00382 A7 0.00079 0.00058 -0.00150 -0.00016 -0.00020 A8 -0.00109 0.00095 0.00015 0.00045 0.00028 D1 -0.00131 -0.01548 -0.01254 0.02298 -0.01168 D2 0.00115 0.00771 -0.02222 0.00360 -0.00188 D3 -0.00143 0.01941 -0.01089 0.00129 -0.00061 D4 -0.00258 0.01170 0.01133 -0.00231 0.00127 A1 A2 A3 A4 A5 A1 0.02497 A2 -0.01108 0.03594 A3 -0.01019 -0.01639 0.06411 A4 -0.01791 -0.01012 0.02367 0.05828 A5 -0.00787 0.01847 -0.03150 -0.02938 0.08694 A6 0.02353 -0.02035 -0.02716 -0.03358 -0.03234 A7 0.00035 -0.00116 -0.00068 0.00035 -0.00447 A8 0.00045 -0.00005 0.00061 -0.00022 -0.00233 D1 -0.00761 -0.01088 0.00836 -0.02248 0.02283 D2 0.02026 -0.01221 0.00416 -0.02095 0.01112 D3 0.00761 -0.02496 0.00104 0.01393 0.00548 D4 -0.01265 -0.01275 -0.00312 0.03487 -0.00564 A6 A7 A8 D1 D2 A6 0.09728 A7 0.00565 0.04254 A8 0.00154 0.00063 0.01773 D1 0.02071 0.00033 -0.00041 0.04650 D2 0.00198 -0.00162 -0.00013 0.00392 0.02849 D3 -0.00313 -0.00060 -0.00080 0.00052 0.01098 D4 -0.00512 0.00102 -0.00067 -0.00340 -0.01751 D3 D4 D3 0.02839 D4 0.01742 0.03493 ITU= 0 Eigenvalues --- -0.09959 0.01759 0.04122 0.05384 0.07039 Eigenvalues --- 0.07623 0.13519 0.15362 0.15936 0.23795 Eigenvalues --- 0.28463 0.39936 Eigenvectors required to have negative eigenvalues: R4 R5 D1 A3 R3 1 0.75669 -0.61672 -0.15067 -0.09721 -0.05819 R2 A2 A4 A6 A1 1 -0.05565 0.05195 0.04294 -0.03518 0.03341 Angle between quadratic step and forces= 100.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020451 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 0.00001 0.00000 0.00002 0.00002 2.02726 R2 3.28414 0.00006 0.00000 0.00029 0.00029 3.28443 R3 3.28414 0.00006 0.00000 0.00029 0.00029 3.28443 R4 2.56440 0.00006 0.00000 -0.00073 -0.00073 2.56368 R5 2.82053 -0.00008 0.00000 0.00036 0.00036 2.82089 A1 1.97432 -0.00001 0.00000 -0.00020 -0.00020 1.97412 A2 1.97432 -0.00001 0.00000 -0.00020 -0.00020 1.97412 A3 1.77270 -0.00001 0.00000 0.00015 0.00015 1.77285 A4 2.02343 0.00001 0.00000 -0.00002 -0.00002 2.02341 A5 1.84481 0.00001 0.00000 0.00018 0.00018 1.84499 A6 1.84481 0.00001 0.00000 0.00018 0.00018 1.84499 A7 3.16478 0.00000 0.00000 0.00008 0.00008 3.16486 A8 3.07282 -0.00001 0.00000 -0.00026 -0.00026 3.07256 D1 -2.32181 0.00001 0.00000 0.00052 0.00052 -2.32129 D2 2.06447 -0.00001 0.00000 -0.00008 -0.00008 2.06439 D3 -2.06447 0.00001 0.00000 0.00008 0.00008 -2.06439 D4 2.15424 0.00002 0.00000 0.00017 0.00017 2.15441 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy= 1.486514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0728 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7379 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7379 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.357 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.4926 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.12 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.12 -DE/DX = 0.0 ! ! A3 A(2,1,5) 101.5681 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.9339 -DE/DX = 0.0 ! ! A5 A(3,1,5) 105.7001 -DE/DX = 0.0 ! ! A6 A(4,1,5) 105.7001 -DE/DX = 0.0 ! ! A7 L(1,5,6,4,-1) 181.3285 -DE/DX = 0.0 ! ! A8 L(1,5,6,4,-2) 176.0598 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -133.0301 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 118.2857 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.2857 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 123.4287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-140|Freq|UHF|3-21G*|C1H2Cl3(2)|JG1208|16-Feb-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UHF/3-21G* Freq||TS Struc ture A||0,2|C,0.0310270283,-0.0557138307,-0.0093895457|H,-0.0594597205 ,0.1067691296,1.0471349949|Cl,1.6726783322,0.0245269277,-0.5740170136| Cl,-0.901612289,-1.4090953316,-0.5740170136|H,-0.5830602777,1.04697495 78,-0.5078767482|Cl,-1.2712858097,2.2827904041,-0.9841476246||Version= IA32W-G09RevB.01|State=2-A'|HF=-1410.9348296|S2=0.794549|S2-1=0.|S2A=0 .750784|RMSD=1.202e-009|RMSF=4.466e-005|ZeroPoint=0.0246518|Thermal=0. 0297557|Dipole=0.2729728,-0.490165,0.67836|DipoleDeriv=1.4315518,-0.13 44942,0.0961103,-0.1344941,1.598157,-0.172581,0.0015533,-0.0027891,0.2 517303,-0.0833782,0.0245733,-0.0222782,0.0245733,-0.1138185,0.0400041, 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0004313,-0.00003727,0.00006693,-0.00002894|||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 21:11:53 2012.