Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/36976/Gau-8339.inp -scrdir=/home/scan-user-1/run/36976/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 8340. 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. 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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: EM64L-G09RevB.01 12-Aug-2010 4-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5098282.cx1/rwf ------------------------------------------------------ # freq b3lyp/6-31g(d) geom=connectivity pop=(full,nbo) ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 3 B7 2 A6 1 D5 0 H 5 B8 4 A7 3 D6 0 Cl 4 B9 3 A8 2 D7 0 Cl 2 B10 1 A9 6 D8 0 Cl 6 B11 1 A10 2 D9 0 Variables: B1 1.39422 B2 1.39424 B3 1.39419 B4 1.39418 B5 1.39423 B6 1.08285 B7 1.08275 B8 1.08279 B9 1.7531 B10 1.75306 B11 1.75308 A1 122.04473 A2 117.96345 A3 122.03378 A4 117.95092 A5 121.0241 A6 121.01917 A7 121.02375 A8 118.98401 A9 118.98022 A10 118.9754 D1 0. D2 0. D3 0. D4 -180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3942 calculate D2E/DX2 analytically ! ! B2 1.3942 calculate D2E/DX2 analytically ! ! B3 1.3942 calculate D2E/DX2 analytically ! ! B4 1.3942 calculate D2E/DX2 analytically ! ! B5 1.3942 calculate D2E/DX2 analytically ! ! B6 1.0829 calculate D2E/DX2 analytically ! ! B7 1.0828 calculate D2E/DX2 analytically ! ! B8 1.0828 calculate D2E/DX2 analytically ! ! B9 1.7531 calculate D2E/DX2 analytically ! ! B10 1.7531 calculate D2E/DX2 analytically ! ! B11 1.7531 calculate D2E/DX2 analytically ! ! A1 122.0447 calculate D2E/DX2 analytically ! ! A2 117.9634 calculate D2E/DX2 analytically ! ! A3 122.0338 calculate D2E/DX2 analytically ! ! A4 117.9509 calculate D2E/DX2 analytically ! ! A5 121.0241 calculate D2E/DX2 analytically ! ! A6 121.0192 calculate D2E/DX2 analytically ! ! A7 121.0238 calculate D2E/DX2 analytically ! ! A8 118.984 calculate D2E/DX2 analytically ! ! A9 118.9802 calculate D2E/DX2 analytically ! ! A10 118.9754 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 0.0 calculate D2E/DX2 analytically ! ! D4 -180.0 calculate D2E/DX2 analytically ! ! D5 180.0 calculate D2E/DX2 analytically ! ! D6 180.0 calculate D2E/DX2 analytically ! ! D7 180.0 calculate D2E/DX2 analytically ! ! D8 180.0 calculate D2E/DX2 analytically ! ! D9 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.394222 3 6 0 1.181802 0.000000 2.133977 4 6 0 2.389309 0.000000 1.437052 5 6 0 2.438986 0.000000 0.043757 6 6 0 1.231593 0.000000 -0.653497 7 1 0 -0.927950 0.000000 -0.558100 8 1 0 1.162423 0.000000 3.216556 9 1 0 3.386179 0.000000 -0.480888 10 17 0 3.891628 0.000000 2.340599 11 17 0 -1.533555 0.000000 2.243594 12 17 0 1.262938 0.000000 -2.406298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394222 0.000000 3 C 2.439368 1.394236 0.000000 4 C 2.788175 2.389693 1.394194 0.000000 5 C 2.439378 2.787903 2.439166 1.394180 0.000000 6 C 1.394231 2.389556 2.787919 2.389708 1.394259 7 H 1.082851 2.161632 3.420283 3.871026 3.420305 8 H 3.420155 2.161510 1.082752 2.161454 3.419980 9 H 3.420155 3.870691 3.420058 2.161537 1.082787 10 Cl 4.541275 4.005047 2.717692 1.753100 2.717656 11 Cl 2.717628 1.753061 2.717569 4.004918 4.540964 12 Cl 2.717588 4.004868 4.541000 4.005004 2.717694 6 7 8 9 10 6 C 0.000000 7 H 2.161649 0.000000 8 H 3.870671 4.314821 0.000000 9 H 2.161489 4.314820 4.314647 0.000000 10 Cl 4.005047 5.624126 2.866333 2.866403 0.000000 11 Cl 4.004894 2.866399 2.866173 5.623752 5.426050 12 Cl 1.753081 2.866326 5.623752 2.866245 5.426145 11 12 11 Cl 0.000000 12 Cl 5.426036 0.000000 Stoichiometry C6H3Cl3 Framework group CS[SG(C6H3Cl3)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219739 0.704290 0.000000 2 6 0 0.000000 1.379635 0.000000 3 6 0 -1.219628 0.704061 0.000000 4 6 0 -1.194824 -0.689913 0.000000 5 6 0 0.000042 -1.408269 0.000000 6 6 0 1.194884 -0.689720 0.000000 7 1 0 2.157483 1.245772 0.000000 8 1 0 -2.157338 1.245403 0.000000 9 1 0 0.000219 -2.491056 0.000000 10 17 0 -2.713001 -1.566553 0.000000 11 17 0 -0.000239 3.132696 0.000000 12 17 0 2.713144 -1.566179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8506506 0.8505979 0.4253121 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 153 basis functions, 336 primitive gaussians, 153 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 612.0787028195 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 114 39 NBsUse= 153 1.00D-06 NBFU= 114 39 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=71417668. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1611.03255168 A.U. after 13 cycles Convg = 0.9061D-08 -V/T = 2.0040 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 153 NOA= 45 NOB= 45 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=70225864. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 1.25D-14 2.56D-09 XBig12= 1.37D+02 6.42D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.25D-14 2.56D-09 XBig12= 1.80D+01 7.38D-01. 36 vectors produced by pass 2 Test12= 1.25D-14 2.56D-09 XBig12= 2.33D-01 8.62D-02. 36 vectors produced by pass 3 Test12= 1.25D-14 2.56D-09 XBig12= 1.67D-03 9.78D-03. 36 vectors produced by pass 4 Test12= 1.25D-14 2.56D-09 XBig12= 3.75D-06 4.60D-04. 35 vectors produced by pass 5 Test12= 1.25D-14 2.56D-09 XBig12= 4.22D-09 1.06D-05. 12 vectors produced by pass 6 Test12= 1.25D-14 2.56D-09 XBig12= 4.59D-12 4.17D-07. 2 vectors produced by pass 7 Test12= 1.25D-14 2.56D-09 XBig12= 4.96D-15 1.06D-08. Inverted reduced A of dimension 229 with in-core refinement. Isotropic polarizability for W= 0.000000 90.70 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56662-101.56661-101.56660 -10.28124 -10.28124 Alpha occ. eigenvalues -- -10.28123 -10.22972 -10.22971 -10.22970 -9.48293 Alpha occ. eigenvalues -- -9.48293 -9.48291 -7.24705 -7.24704 -7.24703 Alpha occ. eigenvalues -- -7.23713 -7.23712 -7.23711 -7.23677 -7.23676 Alpha occ. eigenvalues -- -7.23674 -0.93136 -0.88904 -0.88904 -0.82519 Alpha occ. eigenvalues -- -0.75813 -0.75811 -0.62548 -0.62548 -0.54439 Alpha occ. eigenvalues -- -0.51502 -0.48471 -0.45854 -0.45851 -0.43547 Alpha occ. eigenvalues -- -0.40340 -0.40338 -0.37704 -0.37704 -0.33497 Alpha occ. eigenvalues -- -0.33497 -0.32329 -0.31897 -0.26636 -0.26634 Alpha virt. eigenvalues -- -0.03874 -0.03873 -0.01953 0.03851 0.03854 Alpha virt. eigenvalues -- 0.11425 0.13027 0.14976 0.14978 0.22278 Alpha virt. eigenvalues -- 0.22280 0.26724 0.26726 0.33095 0.35229 Alpha virt. eigenvalues -- 0.38760 0.38761 0.39159 0.41137 0.41138 Alpha virt. eigenvalues -- 0.41757 0.43621 0.43621 0.45643 0.45649 Alpha virt. eigenvalues -- 0.46895 0.48618 0.51063 0.54660 0.57579 Alpha virt. eigenvalues -- 0.57581 0.58490 0.58492 0.60050 0.62480 Alpha virt. eigenvalues -- 0.62481 0.69260 0.71944 0.71945 0.76007 Alpha virt. eigenvalues -- 0.80311 0.80313 0.82752 0.83723 0.83724 Alpha virt. eigenvalues -- 0.85060 0.85622 0.85622 0.87178 0.90070 Alpha virt. eigenvalues -- 0.90170 0.90171 0.91493 0.91494 0.94021 Alpha virt. eigenvalues -- 0.99109 0.99110 1.04420 1.10581 1.10583 Alpha virt. eigenvalues -- 1.14591 1.14595 1.20143 1.20487 1.24413 Alpha virt. eigenvalues -- 1.35641 1.35643 1.40448 1.40455 1.43166 Alpha virt. eigenvalues -- 1.43170 1.46189 1.54859 1.54863 1.71233 Alpha virt. eigenvalues -- 1.77433 1.80563 1.91290 1.91301 1.91956 Alpha virt. eigenvalues -- 2.05112 2.05120 2.10436 2.10446 2.11784 Alpha virt. eigenvalues -- 2.11786 2.25552 2.25556 2.27777 2.50684 Alpha virt. eigenvalues -- 2.50691 2.60177 2.64070 2.64077 2.72986 Alpha virt. eigenvalues -- 2.72989 2.76530 2.98077 3.28499 4.02440 Alpha virt. eigenvalues -- 4.03776 4.03778 4.21590 4.21592 4.26978 Alpha virt. eigenvalues -- 4.34710 4.34713 4.62374 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.56662-101.56661-101.56660 -10.28124 -10.28124 1 1 C 1S 0.00000 0.00000 0.00000 0.00649 0.00138 2 2S 0.00001 0.00002 0.00002 -0.00052 -0.00016 3 2PX 0.00000 -0.00001 0.00000 0.00017 0.00023 4 2PY 0.00000 0.00001 -0.00001 0.00022 -0.00028 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00015 -0.00005 -0.00005 0.00998 0.00279 7 3PX 0.00009 -0.00001 0.00005 -0.00323 -0.00214 8 3PY 0.00005 0.00006 -0.00003 -0.00259 0.00109 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00001 0.00000 -0.00036 -0.00014 11 4YY 0.00000 -0.00003 -0.00003 -0.00050 -0.00005 12 4ZZ 0.00000 -0.00001 -0.00001 -0.00033 -0.00009 13 4XY 0.00000 0.00003 0.00002 0.00009 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.42784 0.79317 17 2S -0.00001 -0.00001 0.00009 0.02136 0.03936 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 19 2PY 0.00001 0.00001 0.00004 0.00024 0.00047 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00009 0.00009 0.00006 -0.01176 -0.01395 22 3PX 0.00001 -0.00001 0.00000 -0.00004 0.00006 23 3PY -0.00012 -0.00012 0.00010 0.00264 0.00079 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00001 0.00003 -0.00377 -0.00713 26 4YY 0.00000 0.00000 -0.00006 -0.00395 -0.00744 27 4ZZ -0.00001 -0.00001 -0.00001 -0.00395 -0.00745 28 4XY 0.00000 0.00000 0.00000 -0.00002 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00379 0.00566 32 2S 0.00002 0.00001 0.00002 -0.00044 -0.00030 33 2PX 0.00001 0.00000 0.00000 -0.00016 -0.00024 34 2PY 0.00001 0.00000 -0.00001 0.00006 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00005 -0.00015 -0.00005 0.00772 0.00636 37 3PX 0.00000 -0.00009 -0.00005 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0.80230 142 3PY 0.00000 0.99626 143 3PZ 0.00000 0.00000 1.07106 144 4S 0.00000 0.00000 0.00000 0.26616 145 4PX 0.18287 0.00000 0.00000 0.00000 0.12216 146 4PY 0.00000 0.29754 0.00000 0.00000 0.00000 147 4PZ 0.00000 0.00000 0.35520 0.00000 0.00000 148 5XX 0.00000 0.00000 0.00000 -0.00849 0.00000 149 5YY 0.00000 0.00000 0.00000 -0.00315 0.00000 150 5ZZ 0.00000 0.00000 0.00000 -0.00084 0.00000 151 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4PY 0.23940 147 4PZ 0.00000 0.30547 148 5XX 0.00000 0.00000 0.00512 149 5YY 0.00000 0.00000 -0.00001 0.00159 150 5ZZ 0.00000 0.00000 -0.00030 0.00026 0.00162 151 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 151 5XY 0.00391 152 5XZ 0.00000 0.00188 153 5YZ 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71123 3 2PX 0.75723 4 2PY 0.74442 5 2PZ 0.59335 6 3S 0.50417 7 3PX 0.21995 8 3PY 0.17496 9 3PZ 0.41648 10 4XX 0.01097 11 4YY 0.00331 12 4ZZ -0.02472 13 4XY 0.01175 14 4XZ 0.00339 15 4YZ 0.00514 16 2 C 1S 1.99191 17 2S 0.71939 18 2PX 0.79496 19 2PY 0.60447 20 2PZ 0.61188 21 3S 0.50705 22 3PX 0.18823 23 3PY 0.20639 24 3PZ 0.41940 25 4XX 0.00362 26 4YY 0.01262 27 4ZZ -0.02490 28 4XY 0.01529 29 4XZ 0.00758 30 4YZ 0.00729 31 3 C 1S 1.99188 32 2S 0.71123 33 2PX 0.75726 34 2PY 0.74444 35 2PZ 0.59336 36 3S 0.50416 37 3PX 0.21992 38 3PY 0.17495 39 3PZ 0.41649 40 4XX 0.01097 41 4YY 0.00331 42 4ZZ -0.02472 43 4XY 0.01175 44 4XZ 0.00339 45 4YZ 0.00514 46 4 C 1S 1.99191 47 2S 0.71939 48 2PX 0.65210 49 2PY 0.74735 50 2PZ 0.61189 51 3S 0.50699 52 3PX 0.20182 53 3PY 0.19270 54 3PZ 0.41935 55 4XX 0.00994 56 4YY 0.00543 57 4ZZ -0.02490 58 4XY 0.01615 59 4XZ 0.00736 60 4YZ 0.00751 61 5 C 1S 1.99188 62 2S 0.71123 63 2PX 0.73800 64 2PY 0.76368 65 2PZ 0.59335 66 3S 0.50415 67 3PX 0.15250 68 3PY 0.24242 69 3PZ 0.41651 70 4XX -0.00020 71 4YY 0.01510 72 4ZZ -0.02472 73 4XY 0.01113 74 4XZ 0.00602 75 4YZ 0.00251 76 6 C 1S 1.99191 77 2S 0.71940 78 2PX 0.65208 79 2PY 0.74733 80 2PZ 0.61189 81 3S 0.50708 82 3PX 0.20182 83 3PY 0.19271 84 3PZ 0.41937 85 4XX 0.00994 86 4YY 0.00543 87 4ZZ -0.02490 88 4XY 0.01615 89 4XZ 0.00736 90 4YZ 0.00751 91 7 H 1S 0.52472 92 2S 0.29193 93 8 H 1S 0.52476 94 2S 0.29192 95 9 H 1S 0.52475 96 2S 0.29192 97 10 Cl 1S 1.99865 98 2S 1.98793 99 2PX 1.98915 100 2PY 1.99130 101 2PZ 1.99245 102 3S 1.46801 103 3PX 1.05409 104 3PY 1.24272 105 3PZ 1.31231 106 4S 0.51623 107 4PX 0.31278 108 4PY 0.51896 109 4PZ 0.62406 110 5XX 0.00405 111 5YY -0.01495 112 5ZZ -0.02142 113 5XY 0.01172 114 5XZ 0.00497 115 5YZ 0.00170 116 11 Cl 1S 1.99865 117 2S 1.98793 118 2PX 1.99237 119 2PY 1.98808 120 2PZ 1.99245 121 3S 1.46797 122 3PX 1.33709 123 3PY 0.95978 124 3PZ 1.31229 125 4S 0.51618 126 4PX 0.62206 127 4PY 0.20960 128 4PZ 0.62407 129 5XX -0.02055 130 5YY 0.01743 131 5ZZ -0.02140 132 5XY 0.00401 133 5XZ 0.00006 134 5YZ 0.00661 135 12 Cl 1S 1.99865 136 2S 1.98793 137 2PX 1.98915 138 2PY 1.99130 139 2PZ 1.99245 140 3S 1.46801 141 3PX 1.05405 142 3PY 1.24278 143 3PZ 1.31231 144 4S 0.51624 145 4PX 0.31273 146 4PY 0.51901 147 4PZ 0.62406 148 5XX 0.00406 149 5YY -0.01495 150 5ZZ -0.02142 151 5XY 0.01171 152 5XZ 0.00498 153 5YZ 0.00170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003830 0.504570 -0.049867 -0.030736 -0.049859 0.504548 2 C 0.504570 4.938443 0.504608 -0.016729 -0.030740 -0.016737 3 C -0.049867 0.504608 5.003792 0.504569 -0.049869 -0.030743 4 C -0.030736 -0.016729 0.504569 4.938329 0.504636 -0.016736 5 C -0.049859 -0.030740 -0.049869 0.504636 5.003735 0.504625 6 C 0.504548 -0.016737 -0.030743 -0.016736 0.504625 4.938439 7 H 0.363152 -0.037254 0.004322 0.000327 0.004321 -0.037267 8 H 0.004325 -0.037263 0.363159 -0.037278 0.004326 0.000327 9 H 0.004324 0.000327 0.004325 -0.037262 0.363147 -0.037263 10 Cl 0.000468 0.004450 -0.065608 0.246990 -0.065617 0.004450 11 Cl -0.065631 0.247053 -0.065635 0.004453 0.000468 0.004452 12 Cl -0.065620 0.004452 0.000469 0.004450 -0.065609 0.246973 7 8 9 10 11 12 1 C 0.363152 0.004325 0.004324 0.000468 -0.065631 -0.065620 2 C -0.037254 -0.037263 0.000327 0.004450 0.247053 0.004452 3 C 0.004322 0.363159 0.004325 -0.065608 -0.065635 0.000469 4 C 0.000327 -0.037278 -0.037262 0.246990 0.004453 0.004450 5 C 0.004321 0.004326 0.363147 -0.065617 0.000468 -0.065609 6 C -0.037267 0.000327 -0.037263 0.004450 0.004452 0.246973 7 H 0.521401 -0.000128 -0.000128 0.000009 -0.001049 -0.001051 8 H -0.000128 0.521437 -0.000128 -0.001049 -0.001053 0.000009 9 H -0.000128 -0.000128 0.521419 -0.001052 0.000009 -0.001052 10 Cl 0.000009 -0.001049 -0.001052 16.872030 -0.000175 -0.000175 11 Cl -0.001049 -0.001053 0.000009 -0.000175 16.871970 -0.000175 12 Cl -0.001051 0.000009 -0.001052 -0.000175 -0.000175 16.872070 Mulliken atomic charges: 1 1 C -0.123502 2 C -0.065180 3 C -0.123520 4 C -0.065014 5 C -0.123565 6 C -0.065068 7 H 0.183344 8 H 0.183317 9 H 0.183335 10 Cl 0.005281 11 Cl 0.005314 12 Cl 0.005259 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059842 2 C -0.065180 3 C 0.059797 4 C -0.065014 5 C 0.059769 6 C -0.065068 10 Cl 0.005281 11 Cl 0.005314 12 Cl 0.005259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.257057 2 C 0.513128 3 C -0.257140 4 C 0.513191 5 C -0.257138 6 C 0.513112 7 H 0.083893 8 H 0.083879 9 H 0.083705 10 Cl -0.339852 11 Cl -0.339843 12 Cl -0.339878 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.173163 2 C 0.513128 3 C -0.173261 4 C 0.513191 5 C -0.173433 6 C 0.513112 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl -0.339852 11 Cl -0.339843 12 Cl -0.339878 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2265.0415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8597 YY= -71.8592 ZZ= -73.2701 XY= 0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4700 YY= 0.4704 ZZ= -0.9405 XY= 0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -9.1749 ZZZ= 0.0000 XYY= 0.0013 XXY= 9.1818 XXZ= 0.0000 XZZ= -0.0006 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.8218 YYYY= -1364.7213 ZZZZ= -77.9211 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0108 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -454.9207 XXZZ= -252.9326 YYZZ= -252.9180 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0034 N-N= 6.120787028195D+02 E-N=-5.037806672839D+03 KE= 1.604540244525D+03 Symmetry A' KE= 1.460678038000D+03 Symmetry A" KE= 1.438622065250D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.566619 136.907087 2 O -101.566612 136.907087 3 O -101.566598 136.907087 4 O -10.281242 15.884519 5 O -10.281236 15.883532 6 O -10.281233 15.883438 7 O -10.229722 15.879434 8 O -10.229710 15.879412 9 O -10.229702 15.880216 10 O -9.482931 21.547627 11 O -9.482925 21.547630 12 O -9.482913 21.547630 13 O -7.247049 20.528947 14 O -7.247042 20.528949 15 O -7.247030 20.528948 16 O -7.237130 20.555156 17 O -7.237124 20.555163 18 O -7.237112 20.555163 19 O -7.236774 20.548259 20 O -7.236756 20.551769 21 O -7.236742 20.551607 22 O -0.931361 1.855432 23 O -0.889038 2.525642 24 O -0.889036 2.525676 25 O -0.825189 2.626607 26 O -0.758128 2.053447 27 O -0.758108 2.053329 28 O -0.625485 1.873994 29 O -0.625479 1.874131 30 O -0.544393 1.239158 31 O -0.515016 1.454603 32 O -0.484707 2.140417 33 O -0.458538 1.707860 34 O -0.458512 1.707909 35 O -0.435470 1.137743 36 O -0.403395 1.819130 37 O -0.403381 1.819164 38 O -0.377042 1.832644 39 O -0.377038 1.832697 40 O -0.334975 2.385264 41 O -0.334969 2.385308 42 O -0.323290 2.398772 43 O -0.318974 2.176663 44 O -0.266357 1.642960 45 O -0.266340 1.642913 46 V -0.038738 1.515601 47 V -0.038733 1.515600 48 V -0.019526 2.294917 49 V 0.038514 2.242686 50 V 0.038535 2.242609 51 V 0.114247 1.715231 52 V 0.130267 1.387595 53 V 0.149761 1.254857 54 V 0.149783 1.254868 55 V 0.222780 1.500434 56 V 0.222796 1.500288 57 V 0.267243 1.794458 58 V 0.267258 1.794473 59 V 0.330945 1.717951 60 V 0.352290 1.795630 61 V 0.387601 2.372414 62 V 0.387608 2.373036 63 V 0.391589 2.730550 64 V 0.411370 2.607931 65 V 0.411381 2.608234 66 V 0.417569 2.554765 67 V 0.436208 2.627141 68 V 0.436210 2.627146 69 V 0.456427 2.785230 70 V 0.456491 2.785045 71 V 0.468947 1.790097 72 V 0.486180 1.987421 73 V 0.510626 2.108377 74 V 0.546597 2.441142 75 V 0.575793 2.378947 76 V 0.575808 2.378978 77 V 0.584901 2.108228 78 V 0.584920 2.108206 79 V 0.600501 3.047801 80 V 0.624800 2.286281 81 V 0.624805 2.286266 82 V 0.692596 2.485286 83 V 0.719441 2.435457 84 V 0.719448 2.435544 85 V 0.760070 2.872468 86 V 0.803111 2.456761 87 V 0.803127 2.456748 88 V 0.827515 2.490676 89 V 0.837232 2.495125 90 V 0.837244 2.495218 91 V 0.850597 2.619488 92 V 0.856220 2.617133 93 V 0.856222 2.617131 94 V 0.871781 2.627542 95 V 0.900702 2.391318 96 V 0.901698 2.533112 97 V 0.901708 2.533164 98 V 0.914926 2.618384 99 V 0.914935 2.618395 100 V 0.940209 3.145936 101 V 0.991092 2.398072 102 V 0.991105 2.398040 103 V 1.044199 3.045346 104 V 1.105812 3.081518 105 V 1.105834 3.081410 106 V 1.145909 2.533367 107 V 1.145946 2.533572 108 V 1.201426 2.550159 109 V 1.204869 2.402835 110 V 1.244130 2.846664 111 V 1.356409 2.859647 112 V 1.356427 2.859704 113 V 1.404484 2.848679 114 V 1.404551 2.848780 115 V 1.431656 2.666255 116 V 1.431702 2.666314 117 V 1.461887 2.723886 118 V 1.548592 2.827753 119 V 1.548631 2.827780 120 V 1.712333 3.077865 121 V 1.774325 3.246899 122 V 1.805633 3.307837 123 V 1.912902 3.608247 124 V 1.913007 3.608418 125 V 1.919559 3.332660 126 V 2.051116 3.715538 127 V 2.051200 3.715465 128 V 2.104356 3.359410 129 V 2.104458 3.359539 130 V 2.117844 3.576174 131 V 2.117862 3.576265 132 V 2.255519 3.564136 133 V 2.255560 3.564186 134 V 2.277766 3.559206 135 V 2.506838 4.070295 136 V 2.506913 4.070499 137 V 2.601769 3.931966 138 V 2.640704 4.541665 139 V 2.640767 4.541825 140 V 2.729860 4.602402 141 V 2.729889 4.602577 142 V 2.765303 4.237322 143 V 2.980774 4.955366 144 V 3.284988 5.512782 145 V 4.024398 10.480380 146 V 4.037761 10.750023 147 V 4.037780 10.750226 148 V 4.215903 12.040635 149 V 4.215924 12.040986 150 V 4.269782 14.056355 151 V 4.347098 12.430460 152 V 4.347125 12.430399 153 V 4.623744 10.694575 Total kinetic energy from orbitals= 1.604540244525D+03 Exact polarizability: 118.490 0.001 118.485 0.000 0.000 35.110 Approx polarizability: 185.115 0.003 185.106 0.000 0.000 53.357 ******************************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: Title Card Required Storage needed: 70959 in NPA, 94258 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99878 -10.07475 2 C 1 S Val( 2S) 0.95831 -0.20108 3 C 1 S Ryd( 3S) 0.00144 1.01521 4 C 1 S Ryd( 4S) 0.00006 4.13470 5 C 1 px Val( 2p) 1.18292 -0.09858 6 C 1 px Ryd( 3p) 0.00534 0.98598 7 C 1 py Val( 2p) 1.09759 -0.08903 8 C 1 py Ryd( 3p) 0.00554 0.76825 9 C 1 pz Val( 2p) 1.01221 -0.13823 10 C 1 pz Ryd( 3p) 0.00101 0.59401 11 C 1 dxy Ryd( 3d) 0.00062 2.34663 12 C 1 dxz Ryd( 3d) 0.00045 1.80947 13 C 1 dyz Ryd( 3d) 0.00044 1.87587 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.37240 15 C 1 dz2 Ryd( 3d) 0.00045 2.27880 16 C 2 S Cor( 1S) 1.99856 -10.14916 17 C 2 S Val( 2S) 0.92753 -0.24100 18 C 2 S Ryd( 3S) 0.00057 1.18175 19 C 2 S Ryd( 4S) 0.00009 3.94117 20 C 2 px Val( 2p) 1.09617 -0.10218 21 C 2 px Ryd( 3p) 0.00779 0.77472 22 C 2 py Val( 2p) 0.92731 -0.17501 23 C 2 py Ryd( 3p) 0.00743 1.00762 24 C 2 pz Val( 2p) 1.05354 -0.16468 25 C 2 pz Ryd( 3p) 0.00088 0.62275 26 C 2 dxy Ryd( 3d) 0.00101 2.36462 27 C 2 dxz Ryd( 3d) 0.00076 1.88641 28 C 2 dyz Ryd( 3d) 0.00113 1.74968 29 C 2 dx2y2 Ryd( 3d) 0.00170 2.24128 30 C 2 dz2 Ryd( 3d) 0.00070 2.19506 31 C 3 S Cor( 1S) 1.99878 -10.07472 32 C 3 S Val( 2S) 0.95828 -0.20104 33 C 3 S Ryd( 3S) 0.00144 1.01522 34 C 3 S Ryd( 4S) 0.00006 4.13468 35 C 3 px Val( 2p) 1.18293 -0.09855 36 C 3 px Ryd( 3p) 0.00534 0.98608 37 C 3 py Val( 2p) 1.09759 -0.08901 38 C 3 py Ryd( 3p) 0.00553 0.76826 39 C 3 pz Val( 2p) 1.01222 -0.13822 40 C 3 pz Ryd( 3p) 0.00101 0.59403 41 C 3 dxy Ryd( 3d) 0.00062 2.34674 42 C 3 dxz Ryd( 3d) 0.00045 1.80943 43 C 3 dyz Ryd( 3d) 0.00044 1.87591 44 C 3 dx2y2 Ryd( 3d) 0.00067 2.37243 45 C 3 dz2 Ryd( 3d) 0.00045 2.27878 46 C 4 S Cor( 1S) 1.99856 -10.14915 47 C 4 S Val( 2S) 0.92750 -0.24096 48 C 4 S Ryd( 3S) 0.00057 1.18211 49 C 4 S Ryd( 4S) 0.00009 3.94078 50 C 4 px Val( 2p) 0.96953 -0.15679 51 C 4 px Ryd( 3p) 0.00752 0.94938 52 C 4 py Val( 2p) 1.05395 -0.12038 53 C 4 py Ryd( 3p) 0.00770 0.83293 54 C 4 pz Val( 2p) 1.05352 -0.16467 55 C 4 pz Ryd( 3p) 0.00088 0.62276 56 C 4 dxy Ryd( 3d) 0.00153 2.27210 57 C 4 dxz Ryd( 3d) 0.00104 1.78390 58 C 4 dyz Ryd( 3d) 0.00085 1.85223 59 C 4 dx2y2 Ryd( 3d) 0.00118 2.33386 60 C 4 dz2 Ryd( 3d) 0.00070 2.19513 61 C 5 S Cor( 1S) 1.99878 -10.07473 62 C 5 S Val( 2S) 0.95829 -0.20105 63 C 5 S Ryd( 3S) 0.00144 1.01525 64 C 5 S Ryd( 4S) 0.00006 4.13467 65 C 5 px Val( 2p) 1.05492 -0.08425 66 C 5 px Ryd( 3p) 0.00563 0.65937 67 C 5 py Val( 2p) 1.22561 -0.10333 68 C 5 py Ryd( 3p) 0.00525 1.09495 69 C 5 pz Val( 2p) 1.01223 -0.13822 70 C 5 pz Ryd( 3p) 0.00101 0.59401 71 C 5 dxy Ryd( 3d) 0.00069 2.38524 72 C 5 dxz Ryd( 3d) 0.00044 1.90913 73 C 5 dyz Ryd( 3d) 0.00045 1.77621 74 C 5 dx2y2 Ryd( 3d) 0.00060 2.33388 75 C 5 dz2 Ryd( 3d) 0.00045 2.27877 76 C 6 S Cor( 1S) 1.99856 -10.14917 77 C 6 S Val( 2S) 0.92754 -0.24101 78 C 6 S Ryd( 3S) 0.00057 1.18161 79 C 6 S Ryd( 4S) 0.00009 3.94128 80 C 6 px Val( 2p) 0.96950 -0.15680 81 C 6 px Ryd( 3p) 0.00752 0.94944 82 C 6 py Val( 2p) 1.05393 -0.12038 83 C 6 py Ryd( 3p) 0.00770 0.83293 84 C 6 pz Val( 2p) 1.05353 -0.16468 85 C 6 pz Ryd( 3p) 0.00088 0.62276 86 C 6 dxy Ryd( 3d) 0.00153 2.27208 87 C 6 dxz Ryd( 3d) 0.00104 1.78385 88 C 6 dyz Ryd( 3d) 0.00085 1.85222 89 C 6 dx2y2 Ryd( 3d) 0.00118 2.33378 90 C 6 dz2 Ryd( 3d) 0.00070 2.19504 91 H 7 S Val( 1S) 0.72644 0.07923 92 H 7 S Ryd( 2S) 0.00116 0.54791 93 H 8 S Val( 1S) 0.72646 0.07931 94 H 8 S Ryd( 2S) 0.00116 0.54790 95 H 9 S Val( 1S) 0.72645 0.07929 96 H 9 S Ryd( 2S) 0.00116 0.54792 97 Cl 10 S Cor( 1S) 2.00000 -100.12665 98 Cl 10 S Cor( 2S) 1.99978 -10.61284 99 Cl 10 S Val( 3S) 1.83464 -1.00205 100 Cl 10 S Ryd( 4S) 0.00339 0.56872 101 Cl 10 S Ryd( 5S) 0.00000 4.22194 102 Cl 10 px Cor( 2p) 1.99992 -7.23815 103 Cl 10 px Val( 3p) 1.41629 -0.29675 104 Cl 10 px Ryd( 4p) 0.00338 0.43266 105 Cl 10 py Cor( 2p) 1.99997 -7.23399 106 Cl 10 py Val( 3p) 1.78570 -0.32139 107 Cl 10 py Ryd( 4p) 0.00212 0.46527 108 Cl 10 pz Cor( 2p) 1.99999 -7.23229 109 Cl 10 pz Val( 3p) 1.92549 -0.33214 110 Cl 10 pz Ryd( 4p) 0.00169 0.45977 111 Cl 10 dxy Ryd( 3d) 0.00339 1.10882 112 Cl 10 dxz Ryd( 3d) 0.00179 0.89742 113 Cl 10 dyz Ryd( 3d) 0.00062 0.86882 114 Cl 10 dx2y2 Ryd( 3d) 0.00193 1.09950 115 Cl 10 dz2 Ryd( 3d) 0.00131 0.94296 116 Cl 11 S Cor( 1S) 2.00000 -100.12662 117 Cl 11 S Cor( 2S) 1.99978 -10.61279 118 Cl 11 S Val( 3S) 1.83463 -1.00205 119 Cl 11 S Ryd( 4S) 0.00338 0.56874 120 Cl 11 S Ryd( 5S) 0.00000 4.22202 121 Cl 11 px Cor( 2p) 1.99999 -7.23189 122 Cl 11 px Val( 3p) 1.97048 -0.33369 123 Cl 11 px Ryd( 4p) 0.00149 0.48146 124 Cl 11 py Cor( 2p) 1.99990 -7.24021 125 Cl 11 py Val( 3p) 1.23151 -0.28442 126 Cl 11 py Ryd( 4p) 0.00402 0.41636 127 Cl 11 pz Cor( 2p) 1.99999 -7.23228 128 Cl 11 pz Val( 3p) 1.92548 -0.33213 129 Cl 11 pz Ryd( 4p) 0.00169 0.45977 130 Cl 11 dxy Ryd( 3d) 0.00120 1.09482 131 Cl 11 dxz Ryd( 3d) 0.00003 0.85450 132 Cl 11 dyz Ryd( 3d) 0.00238 0.91174 133 Cl 11 dx2y2 Ryd( 3d) 0.00412 1.11348 134 Cl 11 dz2 Ryd( 3d) 0.00131 0.94297 135 Cl 12 S Cor( 1S) 2.00000 -100.12665 136 Cl 12 S Cor( 2S) 1.99978 -10.61281 137 Cl 12 S Val( 3S) 1.83463 -1.00205 138 Cl 12 S Ryd( 4S) 0.00339 0.56872 139 Cl 12 S Ryd( 5S) 0.00000 4.22195 140 Cl 12 px Cor( 2p) 1.99992 -7.23814 141 Cl 12 px Val( 3p) 1.41621 -0.29675 142 Cl 12 px Ryd( 4p) 0.00339 0.43266 143 Cl 12 py Cor( 2p) 1.99997 -7.23398 144 Cl 12 py Val( 3p) 1.78579 -0.32139 145 Cl 12 py Ryd( 4p) 0.00212 0.46530 146 Cl 12 pz Cor( 2p) 1.99999 -7.23229 147 Cl 12 pz Val( 3p) 1.92549 -0.33214 148 Cl 12 pz Ryd( 4p) 0.00169 0.45977 149 Cl 12 dxy Ryd( 3d) 0.00339 1.10881 150 Cl 12 dxz Ryd( 3d) 0.00179 0.89743 151 Cl 12 dyz Ryd( 3d) 0.00062 0.86882 152 Cl 12 dx2y2 Ryd( 3d) 0.00193 1.09951 153 Cl 12 dz2 Ryd( 3d) 0.00131 0.94297 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26584 1.99878 4.25103 0.01603 6.26584 C 2 -0.02516 1.99856 4.00455 0.02205 6.02516 C 3 -0.26583 1.99878 4.25102 0.01603 6.26583 C 4 -0.02511 1.99856 4.00450 0.02205 6.02511 C 5 -0.26586 1.99878 4.25105 0.01603 6.26586 C 6 -0.02512 1.99856 4.00451 0.02205 6.02512 H 7 0.27240 0.00000 0.72644 0.00116 0.72760 H 8 0.27238 0.00000 0.72646 0.00116 0.72762 H 9 0.27239 0.00000 0.72645 0.00116 0.72761 Cl 10 0.01858 9.99967 6.96213 0.01963 16.98142 Cl 11 0.01860 9.99967 6.96210 0.01963 16.98140 Cl 12 0.01857 9.99967 6.96213 0.01963 16.98143 ======================================================================= * Total * 0.00000 41.99104 47.83237 0.17659 90.00000 Natural Population -------------------------------------------------------- Core 41.99104 ( 99.9787% of 42) Valence 47.83237 ( 99.6508% of 48) Natural Minimal Basis 89.82341 ( 99.8038% of 90) Natural Rydberg Basis 0.17659 ( 0.1962% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.93)2p( 3.08)3p( 0.02)3d( 0.01) C 3 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.08)3p( 0.02)3d( 0.01) C 5 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 6 [core]2S( 0.93)2p( 3.08)3p( 0.02)3d( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) Cl 10 [core]3S( 1.83)3p( 5.13)3d( 0.01)4p( 0.01) Cl 11 [core]3S( 1.83)3p( 5.13)3d( 0.01)4p( 0.01) Cl 12 [core]3S( 1.83)3p( 5.13)3d( 0.01)4p( 0.01) 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 86.57114 3.42886 21 12 0 12 3 3 0.39 2(2) 1.90 86.57114 3.42886 21 12 0 12 3 3 0.39 3(1) 1.80 86.57114 3.42886 21 12 0 12 3 3 0.39 4(2) 1.80 86.57114 3.42886 21 12 0 12 3 3 0.39 5(1) 1.70 86.57114 3.42886 21 12 0 12 3 3 0.39 6(2) 1.70 86.57114 3.42886 21 12 0 12 3 3 0.39 7(1) 1.60 88.44261 1.55739 21 15 0 9 0 3 0.39 8(2) 1.60 87.81879 2.18121 21 14 0 10 1 3 0.39 9(3) 1.60 88.44261 1.55739 21 15 0 9 0 3 0.39 10(1) 1.50 88.44261 1.55739 21 15 0 9 0 3 0.39 11(2) 1.50 87.81879 2.18121 21 14 0 10 1 3 0.39 12(3) 1.50 88.44261 1.55739 21 15 0 9 0 3 0.39 13(1) 1.60 88.44261 1.55739 21 15 0 9 0 3 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 41.99106 ( 99.979% of 42) Valence Lewis 46.45156 ( 96.774% of 48) ================== ============================ Total Lewis 88.44261 ( 98.270% of 90) ----------------------------------------------------- Valence non-Lewis 1.44605 ( 1.607% of 90) Rydberg non-Lewis 0.11134 ( 0.124% of 90) ================== ============================ Total non-Lewis 1.55739 ( 1.730% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97504) BD ( 1) C 1 - C 2 ( 49.43%) 0.7031* C 1 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 -0.6924 0.0060 0.4159 0.0364 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0110 -0.0120 ( 50.57%) 0.7111* C 2 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 0.7068 0.0189 -0.3366 0.0169 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0085 -0.0114 2. (1.97504) BD ( 1) C 1 - C 6 ( 49.43%) 0.7031* C 1 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 0.0141 0.0345 -0.8075 -0.0129 0.0000 0.0000 0.0035 0.0000 0.0000 -0.0160 -0.0120 ( 50.57%) 0.7111* C 6 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 0.0618 0.0241 0.7804 0.0079 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0155 -0.0114 3. (1.67741) BD ( 2) C 1 - C 6 ( 48.41%) 0.6958* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0004 0.0000 -0.0130 -0.0181 0.0000 0.0000 ( 51.59%) 0.7182* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0010 0.0000 -0.0045 0.0157 0.0000 0.0000 4. (1.97800) BD ( 1) C 1 - H 7 ( 63.65%) 0.7978* C 1 s( 30.80%)p 2.25( 69.16%)d 0.00( 0.04%) -0.0003 0.5547 0.0156 -0.0028 0.7200 -0.0147 0.4158 -0.0085 0.0000 0.0000 0.0147 0.0000 0.0000 0.0085 -0.0119 ( 36.35%) 0.6029* H 7 s(100.00%) 1.0000 0.0022 5. (1.97503) BD ( 1) C 2 - C 3 ( 50.57%) 0.7111* C 2 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 -0.7067 -0.0189 -0.3368 0.0169 0.0000 0.0000 0.0130 0.0000 0.0000 0.0085 -0.0114 ( 49.43%) 0.7031* C 3 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 0.6923 -0.0061 0.4159 0.0363 0.0000 0.0000 0.0121 0.0000 0.0000 0.0110 -0.0120 6. (1.67742) BD ( 2) C 2 - C 3 ( 51.59%) 0.7182* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0010 0.0000 -0.0114 -0.0117 0.0000 0.0000 ( 48.41%) 0.6958* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0004 0.0000 0.0222 -0.0022 0.0000 0.0000 7. (1.98747) BD ( 1) C 2 -Cl 11 ( 46.02%) 0.6784* C 2 s( 22.70%)p 3.40( 77.13%)d 0.01( 0.16%) -0.0001 0.4764 0.0077 -0.0061 -0.0001 0.0000 0.8782 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 -0.0209 ( 53.98%) 0.7347*Cl 11 s( 17.68%)p 4.63( 81.84%)d 0.03( 0.47%) 0.0000 0.0002 0.4172 -0.0529 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.9029 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0598 -0.0339 8. (1.97504) BD ( 1) C 3 - C 4 ( 49.43%) 0.7031* C 3 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 -0.0140 -0.0345 -0.8075 -0.0129 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0160 -0.0120 ( 50.57%) 0.7111* C 4 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 -0.0618 -0.0241 0.7804 0.0079 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0155 -0.0114 9. (1.97800) BD ( 1) C 3 - H 8 ( 63.65%) 0.7978* C 3 s( 30.79%)p 2.25( 69.16%)d 0.00( 0.04%) 0.0003 -0.5547 -0.0156 0.0028 0.7201 -0.0147 -0.4157 0.0085 0.0000 0.0000 0.0147 0.0000 0.0000 -0.0085 0.0119 ( 36.35%) 0.6029* H 8 s(100.00%) -1.0000 -0.0022 10. (1.97504) BD ( 1) C 4 - C 5 ( 50.57%) 0.7111* C 4 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 0.6450 -0.0052 -0.4437 -0.0248 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0070 -0.0114 ( 49.43%) 0.7031* C 5 s( 34.59%)p 1.89( 65.36%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 -0.7064 -0.0285 0.3915 -0.0234 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0050 -0.0120 11. (1.67742) BD ( 2) C 4 - C 5 ( 51.58%) 0.7182* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0010 0.0000 0.0159 -0.0040 0.0000 0.0000 ( 48.42%) 0.6958* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0004 0.0000 -0.0092 0.0203 0.0000 0.0000 12. (1.98747) BD ( 1) C 4 -Cl 10 ( 46.02%) 0.6784* C 4 s( 22.70%)p 3.40( 77.13%)d 0.01( 0.16%) -0.0001 0.4764 0.0077 -0.0061 -0.7605 0.0111 -0.4391 0.0064 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0209 ( 53.98%) 0.7347*Cl 10 s( 17.68%)p 4.63( 81.85%)d 0.03( 0.47%) 0.0000 0.0002 0.4172 -0.0529 0.0000 0.0001 0.7819 -0.0496 0.0001 0.4515 -0.0287 0.0000 0.0000 0.0000 0.0518 0.0000 0.0000 0.0299 -0.0339 13. (1.97503) BD ( 1) C 5 - C 6 ( 49.43%) 0.7031* C 5 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 0.7063 0.0285 0.3917 -0.0234 0.0000 0.0000 0.0156 0.0000 0.0000 0.0050 -0.0120 ( 50.57%) 0.7111* C 6 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 -0.6450 0.0052 -0.4437 -0.0248 0.0000 0.0000 0.0138 0.0000 0.0000 0.0070 -0.0114 14. (1.97800) BD ( 1) C 5 - H 9 ( 63.65%) 0.7978* C 5 s( 30.79%)p 2.25( 69.16%)d 0.00( 0.04%) 0.0003 -0.5547 -0.0156 0.0028 -0.0001 0.0000 0.8315 -0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.0119 ( 36.35%) 0.6029* H 9 s(100.00%) -1.0000 -0.0022 15. (1.98747) BD ( 1) C 6 -Cl 12 ( 46.02%) 0.6784* C 6 s( 22.70%)p 3.40( 77.13%)d 0.01( 0.16%) -0.0001 0.4764 0.0077 -0.0061 0.7605 -0.0111 -0.4391 0.0064 0.0000 0.0000 -0.0301 0.0000 0.0000 0.0174 -0.0209 ( 53.98%) 0.7347*Cl 12 s( 17.68%)p 4.63( 81.84%)d 0.03( 0.47%) 0.0000 0.0002 0.4172 -0.0529 0.0000 -0.0001 -0.7819 0.0496 0.0001 0.4514 -0.0287 0.0000 0.0000 0.0000 -0.0518 0.0000 0.0000 0.0299 -0.0339 16. (1.99878) CR ( 1) C 1 s(100.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99857) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99878) CR ( 1) C 3 s(100.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99857) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99878) CR ( 1) C 5 s(100.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99857) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1)Cl 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99978) CR ( 2)Cl 10 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99992) CR ( 3)Cl 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99997) CR ( 4)Cl 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 5)Cl 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 1)Cl 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99978) CR ( 2)Cl 11 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99999) CR ( 3)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99990) CR ( 4)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 5)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (2.00000) CR ( 1)Cl 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99978) CR ( 2)Cl 12 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99992) CR ( 3)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99997) CR ( 4)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 5)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99289) LP ( 1)Cl 10 s( 82.55%)p 0.21( 17.44%)d 0.00( 0.01%) 0.0000 -0.0003 0.9085 0.0131 0.0000 -0.0002 -0.3615 0.0105 -0.0001 -0.2088 0.0061 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0047 0.0047 38. (1.97132) LP ( 2)Cl 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 -0.0078 -0.0001 0.8658 0.0135 0.0000 0.0000 0.0000 0.0068 0.0000 0.0000 -0.0118 0.0000 39. (1.92668) LP ( 3)Cl 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0177 0.0000 0.0151 0.0087 0.0000 0.0000 40. (1.99289) LP ( 1)Cl 11 s( 82.55%)p 0.21( 17.44%)d 0.00( 0.01%) 0.0000 -0.0003 0.9085 0.0131 0.0000 0.0000 -0.0001 0.0000 0.0002 0.4174 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.0047 41. (1.97132) LP ( 2)Cl 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0156 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0000 0.0000 42. (1.92668) LP ( 3)Cl 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0177 0.0000 0.0000 -0.0174 0.0000 0.0000 43. (1.99289) LP ( 1)Cl 12 s( 82.55%)p 0.21( 17.44%)d 0.00( 0.01%) 0.0000 -0.0003 0.9085 0.0131 0.0000 0.0002 0.3615 -0.0105 -0.0001 -0.2088 0.0061 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 -0.0047 0.0047 44. (1.97132) LP ( 2)Cl 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.4999 0.0078 -0.0001 0.8659 0.0135 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0118 0.0000 45. (1.92668) LP ( 3)Cl 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0177 0.0000 -0.0151 0.0087 0.0000 0.0000 46. (0.00434) RY*( 1) C 1 s( 1.40%)p67.90( 94.88%)d 2.67( 3.73%) 0.0000 0.0173 0.1145 -0.0239 -0.0327 -0.8430 -0.0189 -0.4865 0.0000 0.0000 0.1661 0.0000 0.0000 0.0959 -0.0220 47. (0.00416) RY*( 2) C 1 s( 0.00%)p 1.00( 99.26%)d 0.01( 0.74%) 0.0000 0.0000 0.0000 0.0000 0.0191 -0.4976 -0.0331 0.8623 0.0000 0.0000 0.0430 0.0000 0.0000 -0.0746 0.0000 48. (0.00102) RY*( 3) C 1 s( 0.00%)p 1.00( 97.71%)d 0.02( 2.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9885 0.0000 -0.0157 -0.1507 0.0000 0.0000 49. (0.00093) RY*( 4) C 1 s( 96.80%)p 0.02( 1.88%)d 0.01( 1.32%) 0.0000 0.0032 0.9776 0.1110 -0.0171 0.1176 -0.0099 0.0679 0.0000 0.0000 0.0993 0.0000 0.0000 0.0573 -0.0045 50. (0.00051) RY*( 5) C 1 s( 0.00%)p 1.00( 1.50%)d65.77( 98.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.1221 0.0000 -0.5069 0.8533 0.0000 0.0000 51. (0.00013) RY*( 6) C 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 0.0000 0.0000 0.0000 0.0001 0.0127 -0.0426 -0.0220 0.0737 0.0000 0.0000 -0.4980 0.0000 0.0000 0.8626 0.0000 52. (0.00005) RY*( 7) C 1 s( 24.31%)p 0.09( 2.29%)d 3.02( 73.40%) 53. (0.00005) RY*( 8) C 1 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 54. (0.00003) RY*( 9) C 1 s( 48.28%)p 0.02( 0.80%)d 1.05( 50.92%) 55. (0.00002) RY*(10) C 1 s( 29.23%)p 0.01( 0.21%)d 2.41( 70.56%) 56. (0.00773) RY*( 1) C 2 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 -0.0293 0.9866 0.0000 0.0000 0.0000 0.0000 -0.1602 0.0000 0.0000 0.0001 0.0000 57. (0.00731) RY*( 2) C 2 s( 0.26%)p99.99( 94.49%)d20.09( 5.25%) 0.0000 -0.0121 0.0327 0.0374 0.0000 0.0000 0.0307 0.9716 0.0000 0.0000 0.0000 0.0000 0.0000 0.2248 0.0448 58. (0.00198) RY*( 3) C 2 s( 0.00%)p 1.00( 43.92%)d 1.28( 56.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.6626 0.0000 0.0801 0.7446 0.0000 0.0000 59. (0.00089) RY*( 4) C 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0502 0.0000 0.9967 -0.0627 0.0000 0.0000 60. (0.00066) RY*( 5) C 2 s( 62.90%)p 0.05( 2.85%)d 0.54( 34.25%) 0.0000 0.0100 0.7857 0.1072 0.0000 0.0002 0.0120 -0.1684 0.0000 0.0000 0.0015 0.0000 0.0000 0.5625 0.1616 61. (0.00054) RY*( 6) C 2 s( 0.00%)p 1.00( 2.60%)d37.46( 97.40%) 0.0000 0.0000 0.0010 0.0001 -0.0139 -0.1606 0.0000 -0.0003 0.0000 0.0000 -0.9869 0.0000 0.0000 0.0011 0.0002 62. (0.00016) RY*( 7) C 2 s( 38.02%)p 0.07( 2.76%)d 1.56( 59.23%) 0.0000 -0.0116 0.6148 -0.0450 0.0000 0.0000 -0.0312 0.1630 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.7434 -0.1989 63. (0.00006) RY*( 8) C 2 s( 49.17%)p 0.00( 0.00%)d 1.03( 50.82%) 64. (0.00003) RY*( 9) C 2 s( 0.00%)p 1.00( 55.84%)d 0.79( 44.16%) 65. (0.00001) RY*(10) C 2 s( 49.72%)p 0.00( 0.04%)d 1.01( 50.24%) 66. (0.00435) RY*( 1) C 3 s( 1.39%)p68.03( 94.88%)d 2.67( 3.73%) 0.0000 0.0173 0.1144 -0.0239 0.0328 0.8424 -0.0189 -0.4876 0.0000 0.0000 -0.1660 0.0000 0.0000 0.0960 -0.0220 67. (0.00416) RY*( 2) C 3 s( 0.00%)p 1.00( 99.26%)d 0.01( 0.74%) 0.0000 0.0000 0.0000 0.0000 -0.0191 0.4987 -0.0331 0.8616 0.0000 0.0000 -0.0433 0.0000 0.0000 -0.0745 0.0000 68. (0.00102) RY*( 3) C 3 s( 0.00%)p 1.00( 97.71%)d 0.02( 2.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9885 0.0000 0.1382 0.0614 0.0000 0.0000 69. (0.00093) RY*( 4) C 3 s( 96.81%)p 0.02( 1.88%)d 0.01( 1.31%) 0.0000 0.0032 0.9776 0.1110 0.0171 -0.1174 -0.0099 0.0679 0.0000 0.0000 -0.0991 0.0000 0.0000 0.0574 -0.0044 70. (0.00051) RY*( 5) C 3 s( 0.00%)p 1.00( 1.49%)d66.20( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.1217 0.0000 0.4855 0.8657 0.0000 0.0000 71. (0.00013) RY*( 6) C 3 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 0.0000 0.0000 0.0002 -0.0001 0.0127 -0.0426 0.0220 -0.0738 0.0000 0.0000 -0.4980 0.0000 0.0000 -0.8626 0.0000 72. (0.00005) RY*( 7) C 3 s( 24.28%)p 0.09( 2.29%)d 3.02( 73.43%) 73. (0.00005) RY*( 8) C 3 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 74. (0.00003) RY*( 9) C 3 s( 48.29%)p 0.02( 0.80%)d 1.05( 50.92%) 75. (0.00002) RY*(10) C 3 s( 29.25%)p 0.01( 0.21%)d 2.41( 70.54%) 76. (0.00773) RY*( 1) C 4 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 0.0146 -0.4943 -0.0254 0.8539 0.0000 0.0000 0.0799 0.0000 0.0000 -0.1388 0.0000 77. (0.00731) RY*( 2) C 4 s( 0.26%)p99.99( 94.49%)d20.11( 5.25%) 0.0000 -0.0121 0.0327 0.0374 -0.0266 -0.8408 -0.0153 -0.4867 0.0000 0.0000 -0.1948 0.0000 0.0000 -0.1122 0.0448 78. (0.00198) RY*( 3) C 4 s( 0.00%)p 1.00( 43.92%)d 1.28( 56.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.6627 0.0000 0.6849 0.3029 0.0000 0.0000 79. (0.00089) RY*( 4) C 4 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0503 0.0000 -0.4441 0.8945 0.0000 0.0000 80. (0.00066) RY*( 5) C 4 s( 62.89%)p 0.05( 2.85%)d 0.54( 34.26%) 0.0000 0.0100 0.7857 0.1073 -0.0104 0.1459 -0.0060 0.0842 0.0000 0.0000 -0.4872 0.0000 0.0000 -0.2813 0.1616 81. (0.00054) RY*( 6) C 4 s( 0.00%)p 1.00( 2.60%)d37.47( 97.40%) 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0803 0.0120 0.1391 0.0000 0.0000 -0.4934 0.0000 0.0000 0.8547 0.0000 82. (0.00016) RY*( 7) C 4 s( 38.03%)p 0.07( 2.76%)d 1.56( 59.22%) 0.0000 -0.0116 0.6149 -0.0451 0.0270 -0.1412 0.0156 -0.0815 0.0000 0.0000 0.6437 0.0000 0.0000 0.3716 -0.1991 83. (0.00006) RY*( 8) C 4 s( 49.18%)p 0.00( 0.00%)d 1.03( 50.82%) 84. (0.00003) RY*( 9) C 4 s( 0.00%)p 1.00( 55.84%)d 0.79( 44.16%) 85. (0.00001) RY*(10) C 4 s( 49.71%)p 0.00( 0.04%)d 1.01( 50.25%) 86. (0.00434) RY*( 1) C 5 s( 1.39%)p68.06( 94.88%)d 2.67( 3.73%) 0.0000 0.0173 0.1143 -0.0239 0.0000 0.0004 0.0378 0.9733 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.1918 -0.0220 87. (0.00416) RY*( 2) C 5 s( 0.00%)p 1.00( 99.26%)d 0.01( 0.74%) 0.0000 0.0000 -0.0001 0.0000 -0.0382 0.9955 0.0000 -0.0004 0.0000 0.0000 -0.0862 0.0000 0.0000 0.0001 0.0000 88. (0.00102) RY*( 3) C 5 s( 0.00%)p 1.00( 97.70%)d 0.02( 2.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9884 0.0000 -0.1228 0.0889 0.0000 0.0000 89. (0.00093) RY*( 4) C 5 s( 96.81%)p 0.02( 1.88%)d 0.01( 1.31%) 0.0000 0.0032 0.9776 0.1110 0.0000 0.0000 0.0197 -0.1356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1146 -0.0044 90. (0.00051) RY*( 5) C 5 s( 0.00%)p 1.00( 1.50%)d65.56( 98.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.1222 0.0000 0.9924 0.0123 0.0000 0.0000 91. (0.00013) RY*( 6) C 5 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 0.0000 0.0000 0.0000 -0.0001 -0.0254 0.0852 0.0000 0.0001 0.0000 0.0000 0.9960 0.0000 0.0000 0.0000 0.0000 92. (0.00005) RY*( 7) C 5 s( 24.28%)p 0.09( 2.29%)d 3.02( 73.43%) 93. (0.00005) RY*( 8) C 5 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 94. (0.00003) RY*( 9) C 5 s( 48.29%)p 0.02( 0.80%)d 1.05( 50.91%) 95. (0.00002) RY*(10) C 5 s( 29.25%)p 0.01( 0.21%)d 2.41( 70.54%) 96. (0.00773) RY*( 1) C 6 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0001 0.0000 -0.0147 0.4934 -0.0254 0.8544 0.0000 0.0000 -0.0801 0.0000 0.0000 -0.1387 0.0000 97. (0.00731) RY*( 2) C 6 s( 0.26%)p99.99( 94.49%)d20.09( 5.25%) 0.0000 -0.0121 0.0327 0.0374 0.0266 0.8414 -0.0153 -0.4858 0.0000 0.0000 0.1946 0.0000 0.0000 -0.1124 0.0448 98. (0.00198) RY*( 3) C 6 s( 0.00%)p 1.00( 43.92%)d 1.28( 56.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.6626 0.0000 0.6046 -0.4419 0.0000 0.0000 99. (0.00088) RY*( 4) C 6 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0503 0.0000 0.5529 0.8317 0.0000 0.0000 100. (0.00066) RY*( 5) C 6 s( 62.90%)p 0.05( 2.85%)d 0.54( 34.25%) 0.0000 0.0100 0.7858 0.1072 0.0104 -0.1458 -0.0060 0.0843 0.0000 0.0000 0.4877 0.0000 0.0000 -0.2803 0.1616 101. (0.00054) RY*( 6) C 6 s( 0.00%)p 1.00( 2.60%)d37.46( 97.40%) 0.0000 0.0000 0.0008 0.0001 -0.0069 -0.0805 -0.0120 -0.1390 0.0000 0.0000 -0.4928 0.0000 0.0000 -0.8551 0.0002 102. (0.00016) RY*( 7) C 6 s( 38.01%)p 0.07( 2.75%)d 1.56( 59.23%) 0.0000 -0.0116 0.6148 -0.0450 -0.0270 0.1412 0.0156 -0.0815 0.0000 0.0000 -0.6439 0.0000 0.0000 0.3716 -0.1988 103. (0.00006) RY*( 8) C 6 s( 49.18%)p 0.00( 0.00%)d 1.03( 50.82%) 104. (0.00003) RY*( 9) C 6 s( 0.00%)p 1.00( 55.85%)d 0.79( 44.15%) 105. (0.00001) RY*(10) C 6 s( 49.71%)p 0.00( 0.04%)d 1.01( 50.25%) 106. (0.00116) RY*( 1) H 7 s(100.00%) -0.0022 1.0000 107. (0.00116) RY*( 1) H 8 s(100.00%) -0.0022 1.0000 108. (0.00116) RY*( 1) H 9 s(100.00%) -0.0022 1.0000 109. (0.00286) RY*( 1)Cl 10 s( 0.00%)p 1.00( 37.47%)d 1.67( 62.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.6121 0.0000 0.6848 0.3954 0.0000 0.0000 110. (0.00184) RY*( 2)Cl 10 s( 0.00%)p 1.00( 54.89%)d 0.82( 45.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.3705 0.0000 -0.0021 0.6416 0.0000 0.0000 0.0000 -0.3358 0.0000 0.0000 0.5817 0.0000 111. (0.00051) RY*( 3)Cl 10 s( 12.62%)p 5.10( 64.32%)d 1.83( 23.06%) 0.0000 0.0000 0.0231 0.3478 0.0688 0.0000 0.0832 0.6895 0.0000 0.0481 0.3982 0.0000 0.0000 0.0000 -0.3161 0.0000 0.0000 -0.1824 0.3120 112. (0.00004) RY*( 4)Cl 10 s( 1.93%)p 4.57( 8.84%)d46.18( 89.23%) 113. (0.00002) RY*( 5)Cl 10 s( 0.00%)p 1.00( 55.62%)d 0.80( 44.38%) 114. (0.00003) RY*( 6)Cl 10 s( 0.00%)p 1.00( 6.94%)d13.41( 93.06%) 115. (0.00001) RY*( 7)Cl 10 s( 0.00%)p 1.00( 45.13%)d 1.22( 54.87%) 116. (0.00001) RY*( 8)Cl 10 s( 41.13%)p 0.03( 1.21%)d 1.40( 57.67%) 117. (0.00000) RY*( 9)Cl 10 s( 46.27%)p 0.55( 25.38%)d 0.61( 28.34%) 118. (0.00000) RY*(10)Cl 10 s( 97.81%)p 0.01( 0.97%)d 0.01( 1.22%) 119. (0.00286) RY*( 1)Cl 11 s( 0.00%)p 1.00( 37.48%)d 1.67( 62.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.6122 0.0000 -0.0001 0.7907 0.0000 0.0000 120. (0.00184) RY*( 2)Cl 11 s( 0.00%)p 1.00( 54.89%)d 0.82( 45.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.7409 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.6717 0.0000 0.0000 -0.0002 0.0000 121. (0.00051) RY*( 3)Cl 11 s( 12.62%)p 5.10( 64.32%)d 1.83( 23.06%) 0.0000 0.0000 0.0231 0.3478 0.0688 0.0000 0.0000 0.0001 0.0000 -0.0961 -0.7962 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.3650 0.3121 122. (0.00004) RY*( 4)Cl 11 s( 1.93%)p 4.57( 8.84%)d46.18( 89.23%) 123. (0.00003) RY*( 5)Cl 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 124. (0.00001) RY*( 6)Cl 11 s( 84.24%)p 0.05( 4.42%)d 0.13( 11.34%) 125. (0.00002) RY*( 7)Cl 11 s( 0.00%)p 1.00( 62.55%)d 0.60( 37.45%) 126. (0.00001) RY*( 8)Cl 11 s( 0.00%)p 1.00( 45.13%)d 1.22( 54.87%) 127. (0.00000) RY*( 9)Cl 11 s( 97.96%)p 0.01( 0.59%)d 0.01( 1.45%) 128. (0.00001) RY*(10)Cl 11 s( 3.02%)p 7.47( 22.55%)d24.65( 74.43%) 129. (0.00286) RY*( 1)Cl 12 s( 0.00%)p 1.00( 37.47%)d 1.67( 62.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.6121 0.0000 0.6848 -0.3953 0.0000 0.0000 130. (0.00184) RY*( 2)Cl 12 s( 0.00%)p 1.00( 54.89%)d 0.82( 45.11%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0012 0.3703 0.0000 -0.0021 0.6417 0.0000 0.0000 0.0000 0.3359 0.0000 0.0000 0.5816 0.0001 131. (0.00051) RY*( 3)Cl 12 s( 12.62%)p 5.10( 64.32%)d 1.83( 23.06%) 0.0000 0.0000 0.0231 0.3477 0.0688 0.0000 -0.0832 -0.6896 0.0000 0.0480 0.3979 0.0000 0.0000 0.0000 0.3161 0.0000 0.0000 -0.1826 0.3121 132. (0.00004) RY*( 4)Cl 12 s( 1.93%)p 4.58( 8.84%)d46.22( 89.23%) 133. (0.00002) RY*( 5)Cl 12 s( 0.00%)p 1.00( 55.62%)d 0.80( 44.38%) 134. (0.00003) RY*( 6)Cl 12 s( 0.00%)p 1.00( 6.94%)d13.41( 93.06%) 135. (0.00001) RY*( 7)Cl 12 s( 0.00%)p 1.00( 45.13%)d 1.22( 54.87%) 136. (0.00001) RY*( 8)Cl 12 s( 41.14%)p 0.03( 1.20%)d 1.40( 57.66%) 137. (0.00000) RY*( 9)Cl 12 s( 46.27%)p 0.55( 25.39%)d 0.61( 28.34%) 138. (0.00000) RY*(10)Cl 12 s( 97.81%)p 0.01( 0.97%)d 0.01( 1.22%) 139. (0.02714) BD*( 1) C 1 - C 2 ( 50.57%) 0.7111* C 1 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 -0.6924 0.0060 0.4159 0.0364 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0110 -0.0120 ( 49.43%) -0.7031* C 2 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 0.7068 0.0189 -0.3366 0.0169 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0085 -0.0114 140. (0.02714) BD*( 1) C 1 - C 6 ( 50.57%) 0.7111* C 1 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 0.0141 0.0345 -0.8075 -0.0129 0.0000 0.0000 0.0035 0.0000 0.0000 -0.0160 -0.0120 ( 49.43%) -0.7031* C 6 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 0.0618 0.0241 0.7804 0.0079 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0155 -0.0114 141. (0.38851) BD*( 2) C 1 - C 6 ( 51.59%) 0.7182* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0004 0.0000 -0.0130 -0.0181 0.0000 0.0000 ( 48.41%) -0.6958* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0010 0.0000 -0.0045 0.0157 0.0000 0.0000 142. (0.01172) BD*( 1) C 1 - H 7 ( 36.35%) 0.6029* C 1 s( 30.80%)p 2.25( 69.16%)d 0.00( 0.04%) 0.0003 -0.5547 -0.0156 0.0028 -0.7200 0.0147 -0.4158 0.0085 0.0000 0.0000 -0.0147 0.0000 0.0000 -0.0085 0.0119 ( 63.65%) -0.7978* H 7 s(100.00%) -1.0000 -0.0022 143. (0.02714) BD*( 1) C 2 - C 3 ( 49.43%) 0.7031* C 2 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 -0.6214 0.0031 -0.0023 0.7067 0.0189 0.3368 -0.0169 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0085 0.0114 ( 50.57%) -0.7111* C 3 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) 0.0003 -0.5880 0.0127 -0.0015 -0.6923 0.0061 -0.4159 -0.0363 0.0000 0.0000 -0.0121 0.0000 0.0000 -0.0110 0.0120 144. (0.38854) BD*( 2) C 2 - C 3 ( 48.41%) 0.6958* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 -0.0010 0.0000 0.0114 0.0117 0.0000 0.0000 ( 51.59%) -0.7182* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0004 0.0000 -0.0222 0.0022 0.0000 0.0000 145. (0.02749) BD*( 1) C 2 -Cl 11 ( 53.98%) 0.7347* C 2 s( 22.70%)p 3.40( 77.13%)d 0.01( 0.16%) -0.0001 0.4764 0.0077 -0.0061 -0.0001 0.0000 0.8782 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 -0.0209 ( 46.02%) -0.6784*Cl 11 s( 17.68%)p 4.63( 81.84%)d 0.03( 0.47%) 0.0000 0.0002 0.4172 -0.0529 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.9029 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0598 -0.0339 146. (0.02714) BD*( 1) C 3 - C 4 ( 50.57%) 0.7111* C 3 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 -0.0140 -0.0345 -0.8075 -0.0129 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0160 -0.0120 ( 49.43%) -0.7031* C 4 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 -0.0618 -0.0241 0.7804 0.0079 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0155 -0.0114 147. (0.01172) BD*( 1) C 3 - H 8 ( 36.35%) 0.6029* C 3 s( 30.79%)p 2.25( 69.16%)d 0.00( 0.04%) -0.0003 0.5547 0.0156 -0.0028 -0.7201 0.0147 0.4157 -0.0085 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0085 -0.0119 ( 63.65%) -0.7978* H 8 s(100.00%) 1.0000 0.0022 148. (0.02714) BD*( 1) C 4 - C 5 ( 49.43%) 0.7031* C 4 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 -0.6214 0.0031 -0.0023 -0.6450 0.0052 0.4437 0.0248 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0070 0.0114 ( 50.57%) -0.7111* C 5 s( 34.59%)p 1.89( 65.36%)d 0.00( 0.04%) 0.0003 -0.5880 0.0127 -0.0015 0.7064 0.0285 -0.3915 0.0234 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0050 0.0120 149. (0.38851) BD*( 2) C 4 - C 5 ( 48.42%) 0.6958* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 -0.0010 0.0000 -0.0159 0.0040 0.0000 0.0000 ( 51.58%) -0.7182* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0004 0.0000 0.0092 -0.0203 0.0000 0.0000 150. (0.02750) BD*( 1) C 4 -Cl 10 ( 53.98%) 0.7347* C 4 s( 22.70%)p 3.40( 77.13%)d 0.01( 0.16%) -0.0001 0.4764 0.0077 -0.0061 -0.7605 0.0111 -0.4391 0.0064 0.0000 0.0000 0.0301 0.0000 0.0000 0.0174 -0.0209 ( 46.02%) -0.6784*Cl 10 s( 17.68%)p 4.63( 81.85%)d 0.03( 0.47%) 0.0000 0.0002 0.4172 -0.0529 0.0000 0.0001 0.7819 -0.0496 0.0001 0.4515 -0.0287 0.0000 0.0000 0.0000 0.0518 0.0000 0.0000 0.0299 -0.0339 151. (0.02714) BD*( 1) C 5 - C 6 ( 50.57%) 0.7111* C 5 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0003 0.5880 -0.0127 0.0015 0.7063 0.0285 0.3917 -0.0234 0.0000 0.0000 0.0156 0.0000 0.0000 0.0050 -0.0120 ( 49.43%) -0.7031* C 6 s( 38.61%)p 1.59( 61.35%)d 0.00( 0.04%) 0.0000 0.6214 -0.0031 0.0023 -0.6450 0.0052 -0.4437 -0.0248 0.0000 0.0000 0.0138 0.0000 0.0000 0.0070 -0.0114 152. (0.01172) BD*( 1) C 5 - H 9 ( 36.35%) 0.6029* C 5 s( 30.79%)p 2.25( 69.16%)d 0.00( 0.04%) -0.0003 0.5547 0.0156 -0.0028 0.0001 0.0000 -0.8315 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0119 ( 63.65%) -0.7978* H 9 s(100.00%) 1.0000 0.0022 153. (0.02749) BD*( 1) C 6 -Cl 12 ( 53.98%) 0.7347* C 6 s( 22.70%)p 3.40( 77.13%)d 0.01( 0.16%) -0.0001 0.4764 0.0077 -0.0061 0.7605 -0.0111 -0.4391 0.0064 0.0000 0.0000 -0.0301 0.0000 0.0000 0.0174 -0.0209 ( 46.02%) -0.6784*Cl 12 s( 17.68%)p 4.63( 81.84%)d 0.03( 0.47%) 0.0000 0.0002 0.4172 -0.0529 0.0000 -0.0001 -0.7819 0.0496 0.0001 0.4514 -0.0287 0.0000 0.0000 0.0000 -0.0518 0.0000 0.0000 0.0299 -0.0339 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) C 1 - C 2 90.0 151.0 90.0 146.6 4.4 90.0 336.2 5.2 2. BD ( 1) C 1 - C 6 90.0 269.0 90.0 273.4 4.4 90.0 83.8 5.2 3. BD ( 2) C 1 - C 6 90.0 269.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 209.0 90.0 203.8 5.2 90.0 33.4 4.4 6. BD ( 2) C 2 - C 3 90.0 209.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 271.0 90.0 266.6 4.4 90.0 96.2 5.2 10. BD ( 1) C 4 - C 5 90.0 329.0 90.0 323.8 5.2 90.0 153.4 4.4 11. BD ( 2) C 4 - C 5 90.0 329.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 31.0 90.0 26.6 4.4 90.0 216.2 5.2 38. LP ( 2)Cl 10 -- -- 90.0 120.0 -- -- -- -- 39. LP ( 3)Cl 10 -- -- 0.0 0.0 -- -- -- -- 41. LP ( 2)Cl 11 -- -- 90.0 0.0 -- -- -- -- 42. LP ( 3)Cl 11 -- -- 0.0 0.0 -- -- -- -- 44. LP ( 2)Cl 12 -- -- 90.0 60.0 -- -- -- -- 45. LP ( 3)Cl 12 -- -- 0.0 0.0 -- -- -- -- 141. BD*( 2) C 1 - C 6 90.0 269.0 0.0 0.0 90.0 0.0 0.0 90.0 144. BD*( 2) C 2 - C 3 90.0 209.0 0.0 0.0 90.0 0.0 0.0 90.0 149. BD*( 2) C 4 - C 5 90.0 329.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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) C 1 - C 2 / 66. RY*( 1) C 3 0.65 1.90 0.032 1. BD ( 1) C 1 - C 2 / 67. RY*( 2) C 3 1.04 1.41 0.034 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) C 6 1.65 1.54 0.045 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) C 6 0.76 1.85 0.034 1. BD ( 1) C 1 - C 2 /140. BD*( 1) C 1 - C 6 2.80 1.28 0.054 1. BD ( 1) C 1 - C 2 /142. BD*( 1) C 1 - H 7 1.55 1.20 0.039 1. BD ( 1) C 1 - C 2 /143. BD*( 1) C 2 - C 3 3.75 1.28 0.062 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 3 - H 8 1.98 1.20 0.044 1. BD ( 1) C 1 - C 2 /153. BD*( 1) C 6 -Cl 12 4.30 0.87 0.055 2. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 1.65 1.54 0.045 2. BD ( 1) C 1 - C 6 / 57. RY*( 2) C 2 0.76 1.85 0.034 2. BD ( 1) C 1 - C 6 / 86. RY*( 1) C 5 0.65 1.90 0.032 2. BD ( 1) C 1 - C 6 / 87. RY*( 2) C 5 1.04 1.41 0.034 2. BD ( 1) C 1 - C 6 /139. BD*( 1) C 1 - C 2 2.80 1.28 0.054 2. BD ( 1) C 1 - C 6 /142. BD*( 1) C 1 - H 7 1.55 1.20 0.039 2. BD ( 1) C 1 - C 6 /145. BD*( 1) C 2 -Cl 11 4.30 0.87 0.055 2. BD ( 1) C 1 - C 6 /151. BD*( 1) C 5 - C 6 3.74 1.28 0.062 2. BD ( 1) C 1 - C 6 /152. BD*( 1) C 5 - H 9 1.98 1.20 0.044 3. BD ( 2) C 1 - C 6 / 58. RY*( 3) C 2 0.53 1.53 0.028 3. BD ( 2) C 1 - C 6 / 59. RY*( 4) C 2 0.53 2.17 0.033 3. BD ( 2) C 1 - C 6 / 88. RY*( 3) C 5 1.17 0.91 0.032 3. BD ( 2) C 1 - C 6 /129. RY*( 1)Cl 12 1.75 0.98 0.040 3. BD ( 2) C 1 - C 6 /144. BD*( 2) C 2 - C 3 19.75 0.28 0.068 3. BD ( 2) C 1 - C 6 /149. BD*( 2) C 4 - C 5 19.59 0.28 0.068 4. BD ( 1) C 1 - H 7 / 57. RY*( 2) C 2 1.36 1.65 0.042 4. BD ( 1) C 1 - H 7 / 97. RY*( 2) C 6 1.36 1.65 0.042 4. BD ( 1) C 1 - H 7 /139. BD*( 1) C 1 - C 2 1.24 1.09 0.033 4. BD ( 1) C 1 - H 7 /140. BD*( 1) C 1 - C 6 1.24 1.09 0.033 4. BD ( 1) C 1 - H 7 /143. BD*( 1) C 2 - C 3 3.91 1.09 0.058 4. BD ( 1) C 1 - H 7 /151. BD*( 1) C 5 - C 6 3.91 1.09 0.058 5. BD ( 1) C 2 - C 3 / 46. RY*( 1) C 1 0.65 1.90 0.032 5. BD ( 1) C 2 - C 3 / 47. RY*( 2) C 1 1.04 1.41 0.034 5. BD ( 1) C 2 - C 3 / 76. RY*( 1) C 4 1.65 1.54 0.045 5. BD ( 1) C 2 - C 3 / 77. RY*( 2) C 4 0.76 1.85 0.034 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 1 - C 2 3.75 1.28 0.062 5. BD ( 1) C 2 - C 3 /142. BD*( 1) C 1 - H 7 1.98 1.20 0.044 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 3 - C 4 2.80 1.28 0.054 5. BD ( 1) C 2 - C 3 /147. BD*( 1) C 3 - H 8 1.55 1.20 0.039 5. BD ( 1) C 2 - C 3 /150. BD*( 1) C 4 -Cl 10 4.30 0.87 0.055 6. BD ( 2) C 2 - C 3 / 48. RY*( 3) C 1 1.17 0.91 0.032 6. BD ( 2) C 2 - C 3 / 78. RY*( 3) C 4 0.53 1.53 0.028 6. BD ( 2) C 2 - C 3 / 79. RY*( 4) C 4 0.53 2.17 0.033 6. BD ( 2) C 2 - C 3 /119. RY*( 1)Cl 11 1.75 0.98 0.040 6. BD ( 2) C 2 - C 3 /141. BD*( 2) C 1 - C 6 19.59 0.28 0.068 6. BD ( 2) C 2 - C 3 /149. BD*( 2) C 4 - C 5 19.74 0.28 0.068 7. BD ( 1) C 2 -Cl 11 / 46. RY*( 1) C 1 0.86 1.89 0.036 7. BD ( 1) C 2 -Cl 11 / 66. RY*( 1) C 3 0.86 1.89 0.036 7. BD ( 1) C 2 -Cl 11 /140. BD*( 1) C 1 - C 6 2.50 1.27 0.050 7. BD ( 1) C 2 -Cl 11 /146. BD*( 1) C 3 - C 4 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 / 56. RY*( 1) C 2 1.65 1.54 0.045 8. BD ( 1) C 3 - C 4 / 57. RY*( 2) C 2 0.76 1.85 0.034 8. BD ( 1) C 3 - C 4 / 86. RY*( 1) C 5 0.65 1.90 0.032 8. BD ( 1) C 3 - C 4 / 87. RY*( 2) C 5 1.04 1.41 0.034 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 2 - C 3 2.80 1.28 0.054 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 2 -Cl 11 4.30 0.87 0.055 8. BD ( 1) C 3 - C 4 /147. BD*( 1) C 3 - H 8 1.55 1.20 0.039 8. BD ( 1) C 3 - C 4 /148. BD*( 1) C 4 - C 5 3.75 1.28 0.062 8. BD ( 1) C 3 - C 4 /152. BD*( 1) C 5 - H 9 1.98 1.20 0.044 9. BD ( 1) C 3 - H 8 / 57. RY*( 2) C 2 1.36 1.65 0.042 9. BD ( 1) C 3 - H 8 / 77. RY*( 2) C 4 1.36 1.65 0.042 9. BD ( 1) C 3 - H 8 /139. BD*( 1) C 1 - C 2 3.91 1.09 0.058 9. BD ( 1) C 3 - H 8 /143. BD*( 1) C 2 - C 3 1.24 1.09 0.033 9. BD ( 1) C 3 - H 8 /146. BD*( 1) C 3 - C 4 1.24 1.09 0.033 9. BD ( 1) C 3 - H 8 /148. BD*( 1) C 4 - C 5 3.91 1.09 0.058 10. BD ( 1) C 4 - C 5 / 66. RY*( 1) C 3 0.65 1.90 0.031 10. BD ( 1) C 4 - C 5 / 67. RY*( 2) C 3 1.04 1.41 0.034 10. BD ( 1) C 4 - C 5 / 96. RY*( 1) C 6 1.65 1.54 0.045 10. BD ( 1) C 4 - C 5 / 97. RY*( 2) C 6 0.76 1.85 0.034 10. BD ( 1) C 4 - C 5 /146. BD*( 1) C 3 - C 4 3.75 1.28 0.062 10. BD ( 1) C 4 - C 5 /147. BD*( 1) C 3 - H 8 1.98 1.20 0.044 10. BD ( 1) C 4 - C 5 /151. BD*( 1) C 5 - C 6 2.80 1.28 0.054 10. BD ( 1) C 4 - C 5 /152. BD*( 1) C 5 - H 9 1.55 1.20 0.039 10. BD ( 1) C 4 - C 5 /153. BD*( 1) C 6 -Cl 12 4.30 0.87 0.055 11. BD ( 2) C 4 - C 5 / 68. RY*( 3) C 3 1.17 0.91 0.032 11. BD ( 2) C 4 - C 5 / 98. RY*( 3) C 6 0.53 1.53 0.028 11. BD ( 2) C 4 - C 5 / 99. RY*( 4) C 6 0.53 2.17 0.033 11. BD ( 2) C 4 - C 5 /109. RY*( 1)Cl 10 1.75 0.98 0.040 11. BD ( 2) C 4 - C 5 /141. BD*( 2) C 1 - C 6 19.74 0.28 0.068 11. BD ( 2) C 4 - C 5 /144. BD*( 2) C 2 - C 3 19.60 0.28 0.068 12. BD ( 1) C 4 -Cl 10 / 66. RY*( 1) C 3 0.86 1.89 0.036 12. BD ( 1) C 4 -Cl 10 / 86. RY*( 1) C 5 0.86 1.89 0.036 12. BD ( 1) C 4 -Cl 10 /143. BD*( 1) C 2 - C 3 2.50 1.27 0.050 12. BD ( 1) C 4 -Cl 10 /151. BD*( 1) C 5 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 / 46. RY*( 1) C 1 0.65 1.90 0.032 13. BD ( 1) C 5 - C 6 / 47. RY*( 2) C 1 1.04 1.41 0.034 13. BD ( 1) C 5 - C 6 / 76. RY*( 1) C 4 1.65 1.54 0.045 13. BD ( 1) C 5 - C 6 / 77. RY*( 2) C 4 0.76 1.85 0.034 13. BD ( 1) C 5 - C 6 /140. BD*( 1) C 1 - C 6 3.75 1.28 0.062 13. BD ( 1) C 5 - C 6 /142. BD*( 1) C 1 - H 7 1.98 1.20 0.044 13. BD ( 1) C 5 - C 6 /148. BD*( 1) C 4 - C 5 2.80 1.28 0.054 13. BD ( 1) C 5 - C 6 /150. BD*( 1) C 4 -Cl 10 4.30 0.87 0.055 13. BD ( 1) C 5 - C 6 /152. BD*( 1) C 5 - H 9 1.55 1.20 0.039 14. BD ( 1) C 5 - H 9 / 77. RY*( 2) C 4 1.36 1.65 0.042 14. BD ( 1) C 5 - H 9 / 97. RY*( 2) C 6 1.36 1.65 0.042 14. BD ( 1) C 5 - H 9 /140. BD*( 1) C 1 - C 6 3.91 1.09 0.058 14. BD ( 1) C 5 - H 9 /146. BD*( 1) C 3 - C 4 3.91 1.09 0.058 14. BD ( 1) C 5 - H 9 /148. BD*( 1) C 4 - C 5 1.24 1.09 0.033 14. BD ( 1) C 5 - H 9 /151. BD*( 1) C 5 - C 6 1.23 1.09 0.033 15. BD ( 1) C 6 -Cl 12 / 46. RY*( 1) C 1 0.86 1.89 0.036 15. BD ( 1) C 6 -Cl 12 / 86. RY*( 1) C 5 0.86 1.89 0.036 15. BD ( 1) C 6 -Cl 12 /139. BD*( 1) C 1 - C 2 2.50 1.27 0.050 15. BD ( 1) C 6 -Cl 12 /148. BD*( 1) C 4 - C 5 2.50 1.27 0.050 16. CR ( 1) C 1 / 56. RY*( 1) C 2 2.37 10.87 0.144 16. CR ( 1) C 1 / 96. RY*( 1) C 6 2.37 10.87 0.144 16. CR ( 1) C 1 /106. RY*( 1) H 7 0.50 10.62 0.065 16. CR ( 1) C 1 /143. BD*( 1) C 2 - C 3 1.04 10.61 0.094 16. CR ( 1) C 1 /145. BD*( 1) C 2 -Cl 11 0.99 10.20 0.090 16. CR ( 1) C 1 /151. BD*( 1) C 5 - C 6 1.04 10.61 0.094 16. CR ( 1) C 1 /153. BD*( 1) C 6 -Cl 12 0.99 10.20 0.090 17. CR ( 1) C 2 / 47. RY*( 2) C 1 1.59 10.81 0.117 17. CR ( 1) C 2 / 49. RY*( 4) C 1 0.54 11.18 0.069 17. CR ( 1) C 2 / 67. RY*( 2) C 3 1.59 10.81 0.117 17. CR ( 1) C 2 / 69. RY*( 4) C 3 0.54 11.18 0.069 17. CR ( 1) C 2 /139. BD*( 1) C 1 - C 2 0.75 10.69 0.081 17. CR ( 1) C 2 /140. BD*( 1) C 1 - C 6 0.66 10.69 0.076 17. CR ( 1) C 2 /142. BD*( 1) C 1 - H 7 0.71 10.60 0.078 17. CR ( 1) C 2 /143. BD*( 1) C 2 - C 3 0.75 10.69 0.081 17. CR ( 1) C 2 /145. BD*( 1) C 2 -Cl 11 2.60 10.28 0.147 17. CR ( 1) C 2 /146. BD*( 1) C 3 - C 4 0.66 10.69 0.076 17. CR ( 1) C 2 /147. BD*( 1) C 3 - H 8 0.71 10.60 0.078 18. CR ( 1) C 3 / 56. RY*( 1) C 2 2.37 10.87 0.144 18. CR ( 1) C 3 / 76. RY*( 1) C 4 2.37 10.87 0.144 18. CR ( 1) C 3 /107. RY*( 1) H 8 0.50 10.62 0.065 18. CR ( 1) C 3 /139. BD*( 1) C 1 - C 2 1.04 10.61 0.094 18. CR ( 1) C 3 /145. BD*( 1) C 2 -Cl 11 0.99 10.20 0.090 18. CR ( 1) C 3 /148. BD*( 1) C 4 - C 5 1.04 10.61 0.094 18. CR ( 1) C 3 /150. BD*( 1) C 4 -Cl 10 0.99 10.20 0.090 19. CR ( 1) C 4 / 67. RY*( 2) C 3 1.59 10.81 0.117 19. CR ( 1) C 4 / 69. RY*( 4) C 3 0.54 11.18 0.069 19. CR ( 1) C 4 / 87. RY*( 2) C 5 1.59 10.81 0.117 19. CR ( 1) C 4 / 89. RY*( 4) C 5 0.54 11.18 0.069 19. CR ( 1) C 4 /143. BD*( 1) C 2 - C 3 0.66 10.69 0.076 19. CR ( 1) C 4 /146. BD*( 1) C 3 - C 4 0.75 10.69 0.081 19. CR ( 1) C 4 /147. BD*( 1) C 3 - H 8 0.71 10.60 0.078 19. CR ( 1) C 4 /148. BD*( 1) C 4 - C 5 0.75 10.69 0.081 19. CR ( 1) C 4 /150. BD*( 1) C 4 -Cl 10 2.60 10.28 0.147 19. CR ( 1) C 4 /151. BD*( 1) C 5 - C 6 0.66 10.69 0.076 19. CR ( 1) C 4 /152. BD*( 1) C 5 - H 9 0.71 10.60 0.078 20. CR ( 1) C 5 / 76. RY*( 1) C 4 2.38 10.87 0.144 20. CR ( 1) C 5 / 96. RY*( 1) C 6 2.37 10.87 0.144 20. CR ( 1) C 5 /108. RY*( 1) H 9 0.50 10.62 0.065 20. CR ( 1) C 5 /140. BD*( 1) C 1 - C 6 1.04 10.61 0.094 20. CR ( 1) C 5 /146. BD*( 1) C 3 - C 4 1.04 10.61 0.094 20. CR ( 1) C 5 /150. BD*( 1) C 4 -Cl 10 0.99 10.20 0.090 20. CR ( 1) C 5 /153. BD*( 1) C 6 -Cl 12 0.99 10.20 0.090 21. CR ( 1) C 6 / 47. RY*( 2) C 1 1.59 10.81 0.117 21. CR ( 1) C 6 / 49. RY*( 4) C 1 0.54 11.18 0.069 21. CR ( 1) C 6 / 87. RY*( 2) C 5 1.59 10.81 0.117 21. CR ( 1) C 6 / 89. RY*( 4) C 5 0.54 11.18 0.069 21. CR ( 1) C 6 /139. BD*( 1) C 1 - C 2 0.66 10.69 0.076 21. CR ( 1) C 6 /140. BD*( 1) C 1 - C 6 0.75 10.69 0.081 21. CR ( 1) C 6 /142. BD*( 1) C 1 - H 7 0.71 10.60 0.078 21. CR ( 1) C 6 /148. BD*( 1) C 4 - C 5 0.66 10.69 0.076 21. CR ( 1) C 6 /151. BD*( 1) C 5 - C 6 0.75 10.69 0.081 21. CR ( 1) C 6 /152. BD*( 1) C 5 - H 9 0.71 10.60 0.077 21. CR ( 1) C 6 /153. BD*( 1) C 6 -Cl 12 2.60 10.28 0.147 23. CR ( 2)Cl 10 / 77. RY*( 2) C 4 1.64 11.71 0.124 23. CR ( 2)Cl 10 / 80. RY*( 5) C 4 0.55 11.92 0.073 23. CR ( 2)Cl 10 /146. BD*( 1) C 3 - C 4 0.63 11.15 0.075 23. CR ( 2)Cl 10 /148. BD*( 1) C 4 - C 5 0.63 11.15 0.075 28. CR ( 2)Cl 11 / 57. RY*( 2) C 2 1.64 11.71 0.124 28. CR ( 2)Cl 11 / 60. RY*( 5) C 2 0.55 11.92 0.073 28. CR ( 2)Cl 11 /139. BD*( 1) C 1 - C 2 0.63 11.15 0.075 28. CR ( 2)Cl 11 /143. BD*( 1) C 2 - C 3 0.62 11.15 0.075 33. CR ( 2)Cl 12 / 97. RY*( 2) C 6 1.64 11.71 0.124 33. CR ( 2)Cl 12 /100. RY*( 5) C 6 0.55 11.92 0.073 33. CR ( 2)Cl 12 /140. BD*( 1) C 1 - C 6 0.62 11.15 0.075 33. CR ( 2)Cl 12 /151. BD*( 1) C 5 - C 6 0.63 11.15 0.075 37. LP ( 1)Cl 10 / 77. RY*( 2) C 4 3.19 2.03 0.072 37. LP ( 1)Cl 10 / 80. RY*( 5) C 4 0.63 2.24 0.034 37. LP ( 1)Cl 10 /146. BD*( 1) C 3 - C 4 1.27 1.47 0.039 37. LP ( 1)Cl 10 /148. BD*( 1) C 4 - C 5 1.27 1.47 0.039 38. LP ( 2)Cl 10 / 76. RY*( 1) C 4 1.35 1.13 0.035 38. LP ( 2)Cl 10 /146. BD*( 1) C 3 - C 4 3.94 0.87 0.052 38. LP ( 2)Cl 10 /148. BD*( 1) C 4 - C 5 3.94 0.87 0.052 39. LP ( 3)Cl 10 / 78. RY*( 3) C 4 0.90 1.57 0.034 39. LP ( 3)Cl 10 /149. BD*( 2) C 4 - C 5 12.66 0.32 0.062 40. LP ( 1)Cl 11 / 57. RY*( 2) C 2 3.19 2.03 0.072 40. LP ( 1)Cl 11 / 60. RY*( 5) C 2 0.63 2.24 0.034 40. LP ( 1)Cl 11 /139. BD*( 1) C 1 - C 2 1.27 1.47 0.039 40. LP ( 1)Cl 11 /143. BD*( 1) C 2 - C 3 1.26 1.47 0.039 41. LP ( 2)Cl 11 / 56. RY*( 1) C 2 1.35 1.13 0.035 41. LP ( 2)Cl 11 /139. BD*( 1) C 1 - C 2 3.94 0.87 0.052 41. LP ( 2)Cl 11 /143. BD*( 1) C 2 - C 3 3.94 0.87 0.052 42. LP ( 3)Cl 11 / 58. RY*( 3) C 2 0.90 1.57 0.034 42. LP ( 3)Cl 11 /144. BD*( 2) C 2 - C 3 12.66 0.32 0.062 43. LP ( 1)Cl 12 / 97. RY*( 2) C 6 3.20 2.03 0.072 43. LP ( 1)Cl 12 /100. RY*( 5) C 6 0.63 2.24 0.034 43. LP ( 1)Cl 12 /140. BD*( 1) C 1 - C 6 1.26 1.47 0.039 43. LP ( 1)Cl 12 /151. BD*( 1) C 5 - C 6 1.27 1.47 0.039 44. LP ( 2)Cl 12 / 96. RY*( 1) C 6 1.35 1.13 0.035 44. LP ( 2)Cl 12 /140. BD*( 1) C 1 - C 6 3.94 0.87 0.052 44. LP ( 2)Cl 12 /151. BD*( 1) C 5 - C 6 3.94 0.87 0.052 45. LP ( 3)Cl 12 / 98. RY*( 3) C 6 0.90 1.57 0.034 45. LP ( 3)Cl 12 /141. BD*( 2) C 1 - C 6 12.66 0.32 0.062 141. BD*( 2) C 1 - C 6 / 48. RY*( 3) C 1 3.46 0.62 0.094 141. BD*( 2) C 1 - C 6 / 98. RY*( 3) C 6 1.13 1.25 0.076 141. BD*( 2) C 1 - C 6 /129. RY*( 1)Cl 12 0.77 0.70 0.047 144. BD*( 2) C 2 - C 3 / 58. RY*( 3) C 2 1.13 1.25 0.076 144. BD*( 2) C 2 - C 3 / 68. RY*( 3) C 3 3.46 0.62 0.094 144. BD*( 2) C 2 - C 3 /119. RY*( 1)Cl 11 0.77 0.70 0.047 149. BD*( 2) C 4 - C 5 / 78. RY*( 3) C 4 1.13 1.25 0.076 149. BD*( 2) C 4 - C 5 / 88. RY*( 3) C 5 3.46 0.62 0.094 149. BD*( 2) C 4 - C 5 /109. RY*( 1)Cl 10 0.77 0.70 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H3Cl3) 1. BD ( 1) C 1 - C 2 1.97504 -0.74701 153(v),143(g),140(g),147(v) 96(v),142(g),67(v),97(v) 66(v) 2. BD ( 1) C 1 - C 6 1.97504 -0.74700 145(v),151(g),139(g),152(v) 56(v),142(g),87(v),57(v) 86(v) 3. BD ( 2) C 1 - C 6 1.67741 -0.29171 144(v),149(v),129(v),88(v) 58(v),59(v) 4. BD ( 1) C 1 - H 7 1.97800 -0.55231 143(v),151(v),57(v),97(v) 139(g),140(g) 5. BD ( 1) C 2 - C 3 1.97503 -0.74700 150(v),139(g),146(g),142(v) 76(v),147(g),47(v),77(v) 46(v) 6. BD ( 2) C 2 - C 3 1.67742 -0.29171 149(v),141(v),119(v),48(v) 78(v),79(v) 7. BD ( 1) C 2 -Cl 11 1.98747 -0.73204 146(v),140(v),66(v),46(v) 8. BD ( 1) C 3 - C 4 1.97504 -0.74702 145(v),148(g),143(g),152(v) 56(v),147(g),87(v),57(v) 86(v) 9. BD ( 1) C 3 - H 8 1.97800 -0.55232 139(v),148(v),77(v),57(v) 143(g),146(g) 10. BD ( 1) C 4 - C 5 1.97504 -0.74704 153(v),146(g),151(g),147(v) 96(v),152(g),67(v),97(v) 66(v) 11. BD ( 2) C 4 - C 5 1.67742 -0.29172 141(v),144(v),109(v),68(v) 98(v),99(v) 12. BD ( 1) C 4 -Cl 10 1.98747 -0.73203 151(v),143(v),86(v),66(v) 13. BD ( 1) C 5 - C 6 1.97503 -0.74698 150(v),140(g),148(g),142(v) 76(v),152(g),47(v),77(v) 46(v) 14. BD ( 1) C 5 - H 9 1.97800 -0.55231 140(v),146(v),97(v),77(v) 148(g),151(g) 15. BD ( 1) C 6 -Cl 12 1.98747 -0.73204 139(v),148(v),46(v),86(v) 16. CR ( 1) C 1 1.99878 -10.07555 56(v),96(v),143(v),151(v) 145(v),153(v),106(v) 17. CR ( 1) C 2 1.99857 -10.14921 145(g),67(v),47(v),139(g) 143(g),142(v),147(v),146(v) 140(v),49(v),69(v) 18. CR ( 1) C 3 1.99878 -10.07553 56(v),76(v),139(v),148(v) 150(v),145(v),107(v) 19. CR ( 1) C 4 1.99857 -10.14920 150(g),87(v),67(v),148(g) 146(g),152(v),147(v),143(v) 151(v),69(v),89(v) 20. CR ( 1) C 5 1.99878 -10.07554 76(v),96(v),140(v),146(v) 150(v),153(v),108(v) 21. CR ( 1) C 6 1.99857 -10.14922 153(g),47(v),87(v),140(g) 151(g),142(v),152(v),148(v) 139(v),49(v),89(v) 22. CR ( 1)Cl 10 2.00000 -100.12665 23. CR ( 2)Cl 10 1.99978 -10.61344 77(v),146(v),148(v),80(v) 24. CR ( 3)Cl 10 1.99992 -7.23810 25. CR ( 4)Cl 10 1.99997 -7.23399 26. CR ( 5)Cl 10 1.99999 -7.23228 27. CR ( 1)Cl 11 2.00000 -100.12663 28. CR ( 2)Cl 11 1.99978 -10.61340 57(v),139(v),143(v),60(v) 29. CR ( 3)Cl 11 1.99999 -7.23191 30. CR ( 4)Cl 11 1.99990 -7.24014 31. CR ( 5)Cl 11 1.99999 -7.23226 32. CR ( 1)Cl 12 2.00000 -100.12665 33. CR ( 2)Cl 12 1.99978 -10.61341 97(v),151(v),140(v),100(v) 34. CR ( 3)Cl 12 1.99992 -7.23809 35. CR ( 4)Cl 12 1.99997 -7.23398 36. CR ( 5)Cl 12 1.99999 -7.23227 37. LP ( 1)Cl 10 1.99289 -0.93419 77(v),146(v),148(v),80(v) 38. LP ( 2)Cl 10 1.97132 -0.33381 148(v),146(v),76(v) 39. LP ( 3)Cl 10 1.92668 -0.33244 149(v),78(v) 40. LP ( 1)Cl 11 1.99289 -0.93419 57(v),139(v),143(v),60(v) 41. LP ( 2)Cl 11 1.97132 -0.33380 139(v),143(v),56(v) 42. LP ( 3)Cl 11 1.92668 -0.33244 144(v),58(v) 43. LP ( 1)Cl 12 1.99289 -0.93419 97(v),151(v),140(v),100(v) 44. LP ( 2)Cl 12 1.97132 -0.33381 151(v),140(v),96(v) 45. LP ( 3)Cl 12 1.92668 -0.33244 141(v),98(v) 46. RY*( 1) C 1 0.00434 1.15744 47. RY*( 2) C 1 0.00416 0.66294 48. RY*( 3) C 1 0.00102 0.61389 49. RY*( 4) C 1 0.00093 1.02733 50. RY*( 5) C 1 0.00051 1.88932 51. RY*( 6) C 1 0.00013 2.36706 52. RY*( 7) C 1 0.00005 2.58676 53. RY*( 8) C 1 0.00005 1.77504 54. RY*( 9) C 1 0.00003 3.27708 55. RY*( 10) C 1 0.00002 2.80462 56. RY*( 1) C 2 0.00773 0.79641 57. RY*( 2) C 2 0.00731 1.09862 58. RY*( 3) C 2 0.00198 1.23964 59. RY*( 4) C 2 0.00089 1.88242 60. RY*( 5) C 2 0.00066 1.30366 61. RY*( 6) C 2 0.00054 2.33389 62. RY*( 7) C 2 0.00016 1.85076 63. RY*( 8) C 2 0.00006 3.20992 64. RY*( 9) C 2 0.00003 1.13585 65. RY*( 10) C 2 0.00001 3.10147 66. RY*( 1) C 3 0.00435 1.15750 67. RY*( 2) C 3 0.00416 0.66304 68. RY*( 3) C 3 0.00102 0.61378 69. RY*( 4) C 3 0.00093 1.02728 70. RY*( 5) C 3 0.00051 1.88949 71. RY*( 6) C 3 0.00013 2.36701 72. RY*( 7) C 3 0.00005 2.58633 73. RY*( 8) C 3 0.00005 1.77500 74. RY*( 9) C 3 0.00003 3.27740 75. RY*( 10) C 3 0.00002 2.80491 76. RY*( 1) C 4 0.00773 0.79636 77. RY*( 2) C 4 0.00731 1.09863 78. RY*( 3) C 4 0.00198 1.23963 79. RY*( 4) C 4 0.00089 1.88242 80. RY*( 5) C 4 0.00066 1.30384 81. RY*( 6) C 4 0.00054 2.33399 82. RY*( 7) C 4 0.00016 1.85092 83. RY*( 8) C 4 0.00006 3.20977 84. RY*( 9) C 4 0.00003 1.13593 85. RY*( 10) C 4 0.00001 3.10130 86. RY*( 1) C 5 0.00434 1.15751 87. RY*( 2) C 5 0.00416 0.66302 88. RY*( 3) C 5 0.00102 0.61396 89. RY*( 4) C 5 0.00093 1.02729 90. RY*( 5) C 5 0.00051 1.88930 91. RY*( 6) C 5 0.00013 2.36700 92. RY*( 7) C 5 0.00005 2.58620 93. RY*( 8) C 5 0.00005 1.77500 94. RY*( 9) C 5 0.00003 3.27746 95. RY*( 10) C 5 0.00002 2.80493 96. RY*( 1) C 6 0.00773 0.79641 97. RY*( 2) C 6 0.00731 1.09862 98. RY*( 3) C 6 0.00198 1.23968 99. RY*( 4) C 6 0.00088 1.88239 100. RY*( 5) C 6 0.00066 1.30359 101. RY*( 6) C 6 0.00054 2.33388 102. RY*( 7) C 6 0.00016 1.85067 103. RY*( 8) C 6 0.00006 3.21014 104. RY*( 9) C 6 0.00003 1.13585 105. RY*( 10) C 6 0.00001 3.10135 106. RY*( 1) H 7 0.00116 0.54674 107. RY*( 1) H 8 0.00116 0.54672 108. RY*( 1) H 9 0.00116 0.54675 109. RY*( 1)Cl 10 0.00286 0.68896 110. RY*( 2)Cl 10 0.00184 0.69657 111. RY*( 3)Cl 10 0.00051 0.51074 112. RY*( 4)Cl 10 0.00004 1.03719 113. RY*( 5)Cl 10 0.00002 0.70188 114. RY*( 6)Cl 10 0.00003 0.83546 115. RY*( 7)Cl 10 0.00001 0.87993 116. RY*( 8)Cl 10 0.00001 0.95725 117. RY*( 9)Cl 10 0.00000 0.58082 118. RY*( 10)Cl 10 0.00000 4.15774 119. RY*( 1)Cl 11 0.00286 0.68894 120. RY*( 2)Cl 11 0.00184 0.69654 121. RY*( 3)Cl 11 0.00051 0.51075 122. RY*( 4)Cl 11 0.00004 1.03721 123. RY*( 5)Cl 11 0.00003 0.85450 124. RY*( 6)Cl 11 0.00001 0.67184 125. RY*( 7)Cl 11 0.00002 0.68286 126. RY*( 8)Cl 11 0.00001 0.87986 127. RY*( 9)Cl 11 0.00000 4.16270 128. RY*( 10)Cl 11 0.00001 0.86130 129. RY*( 1)Cl 12 0.00286 0.68897 130. RY*( 2)Cl 12 0.00184 0.69658 131. RY*( 3)Cl 12 0.00051 0.51078 132. RY*( 4)Cl 12 0.00004 1.03724 133. RY*( 5)Cl 12 0.00002 0.70187 134. RY*( 6)Cl 12 0.00003 0.83547 135. RY*( 7)Cl 12 0.00001 0.87994 136. RY*( 8)Cl 12 0.00001 0.95714 137. RY*( 9)Cl 12 0.00000 0.58084 138. RY*( 10)Cl 12 0.00000 4.15777 139. BD*( 1) C 1 - C 2 0.02714 0.53618 140. BD*( 1) C 1 - C 6 0.02714 0.53616 141. BD*( 2) C 1 - C 6 0.38851 -0.00917 144(v),149(v),48(g),98(g) 129(v) 142. BD*( 1) C 1 - H 7 0.01172 0.45105 143. BD*( 1) C 2 - C 3 0.02714 0.53617 144. BD*( 2) C 2 - C 3 0.38854 -0.00917 141(v),149(v),68(g),58(g) 119(v) 145. BD*( 1) C 2 -Cl 11 0.02749 0.12761 146. BD*( 1) C 3 - C 4 0.02714 0.53622 147. BD*( 1) C 3 - H 8 0.01172 0.45121 148. BD*( 1) C 4 - C 5 0.02714 0.53624 149. BD*( 2) C 4 - C 5 0.38851 -0.00915 144(v),141(v),88(g),78(g) 109(v) 150. BD*( 1) C 4 -Cl 10 0.02750 0.12757 151. BD*( 1) C 5 - C 6 0.02714 0.53613 152. BD*( 1) C 5 - H 9 0.01172 0.45116 153. BD*( 1) C 6 -Cl 12 0.02749 0.12759 ------------------------------- Total Lewis 88.44261 ( 98.2696%) Valence non-Lewis 1.44605 ( 1.6067%) Rydberg non-Lewis 0.11134 ( 0.1237%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0032 0.0024 0.0038 2.4126 6.2665 6.5802 Low frequencies --- 135.7342 188.6586 188.9823 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 -- 135.7341 188.6586 188.9823 Red. masses -- 14.1780 23.3548 23.3430 Frc consts -- 0.1539 0.4898 0.4912 IR Inten -- 0.3610 0.1781 0.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.35 -0.03 -0.21 0.00 0.24 0.03 0.00 2 6 0.00 0.00 0.32 0.00 -0.21 0.00 0.19 0.00 0.00 3 6 0.00 0.00 0.35 0.03 -0.21 0.00 0.24 -0.03 0.00 4 6 0.00 0.00 0.32 -0.01 -0.19 0.00 0.20 0.01 0.00 5 6 0.00 0.00 0.36 0.00 -0.26 0.00 0.19 0.00 0.00 6 6 0.00 0.00 0.32 0.01 -0.19 0.00 0.20 -0.01 0.00 7 1 0.00 0.00 0.23 -0.03 -0.21 0.00 0.24 0.03 0.00 8 1 0.00 0.00 0.22 0.03 -0.21 0.00 0.24 -0.03 0.00 9 1 0.00 0.00 0.23 0.00 -0.26 0.00 0.19 0.00 0.00 10 17 0.00 0.00 -0.24 -0.35 0.36 0.00 0.06 0.35 0.00 11 17 0.00 0.00 -0.24 -0.01 -0.26 0.00 -0.56 0.00 0.00 12 17 0.00 0.00 -0.24 0.36 0.35 0.00 0.05 -0.36 0.00 4 5 6 A" A" A' Frequencies -- 206.8934 207.0768 375.3729 Red. masses -- 4.7416 4.7335 32.8541 Frc consts -- 0.1196 0.1196 2.7275 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.39 -0.02 -0.01 0.00 2 6 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 -0.17 0.00 3 6 0.00 0.00 -0.30 0.00 0.00 -0.26 0.02 -0.01 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.18 0.15 0.08 0.00 5 6 0.00 0.00 0.38 0.00 0.00 -0.13 0.00 0.03 0.00 6 6 0.00 0.00 0.14 0.00 0.00 0.12 -0.15 0.08 0.00 7 1 0.00 0.00 -0.13 0.00 0.00 0.67 -0.03 -0.02 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.45 0.03 -0.02 0.00 9 1 0.00 0.00 0.64 0.00 0.00 -0.22 0.00 0.03 0.00 10 17 0.00 0.00 -0.02 0.00 0.00 0.10 0.48 0.28 0.00 11 17 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 -0.55 0.00 12 17 0.00 0.00 -0.08 0.00 0.00 -0.07 -0.48 0.28 0.00 7 8 9 A' A' A' Frequencies -- 430.5471 430.8062 446.7931 Red. masses -- 9.5625 9.5590 5.1341 Frc consts -- 1.0444 1.0453 0.6038 IR Inten -- 6.6855 6.6524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.14 0.00 0.11 0.18 0.00 0.12 -0.19 0.00 2 6 0.30 0.00 0.00 -0.02 -0.05 0.00 0.24 0.00 0.00 3 6 0.33 -0.13 0.00 -0.15 0.19 0.00 0.12 0.19 0.00 4 6 0.04 -0.15 0.00 -0.16 0.23 0.00 -0.11 0.20 0.00 5 6 0.12 0.02 0.00 -0.01 0.41 0.00 -0.22 0.00 0.00 6 6 0.05 0.17 0.00 0.15 0.21 0.00 -0.12 -0.20 0.00 7 1 0.40 0.05 0.00 -0.01 0.38 0.00 0.24 -0.41 0.00 8 1 0.39 -0.01 0.00 -0.03 0.39 0.00 0.24 0.41 0.00 9 1 0.39 0.02 0.00 -0.02 0.41 0.00 -0.46 0.00 0.00 10 17 -0.22 -0.12 0.00 -0.10 -0.07 0.00 0.04 -0.07 0.00 11 17 -0.01 -0.01 0.00 0.00 -0.28 0.00 -0.08 0.00 0.00 12 17 -0.21 0.11 0.00 0.13 -0.08 0.00 0.04 0.07 0.00 10 11 12 A" A" A" Frequencies -- 537.2420 537.8410 669.4506 Red. masses -- 5.4148 5.4206 2.8657 Frc consts -- 0.9208 0.9239 0.7567 IR Inten -- 0.0000 0.0000 8.7247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 -0.08 0.00 0.00 -0.14 2 6 0.00 0.00 0.01 0.00 0.00 0.49 0.00 0.00 0.19 3 6 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 -0.14 4 6 0.00 0.00 0.42 0.00 0.00 -0.25 0.00 0.00 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.14 6 6 0.00 0.00 -0.43 0.00 0.00 -0.24 0.00 0.00 0.19 7 1 0.00 0.00 0.54 0.00 0.00 -0.32 0.00 0.00 -0.53 8 1 0.00 0.00 -0.55 0.00 0.00 -0.31 0.00 0.00 -0.53 9 1 0.00 0.00 0.01 0.00 0.00 0.63 0.00 0.00 -0.52 10 17 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 17 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 13 14 15 A' A' A" Frequencies -- 807.0609 807.1535 860.8193 Red. masses -- 11.3235 11.3316 1.4259 Frc consts -- 4.3455 4.3496 0.6225 IR Inten -- 89.9068 89.9913 48.7304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.26 0.00 -0.27 0.24 0.00 0.00 0.00 -0.10 2 6 -0.04 0.09 0.00 0.01 0.55 0.00 0.00 0.00 0.06 3 6 -0.09 0.32 0.00 0.31 0.15 0.00 0.00 0.00 -0.10 4 6 0.44 0.27 0.00 0.19 0.07 0.00 0.00 0.00 0.06 5 6 0.36 -0.05 0.00 -0.06 -0.31 0.00 0.00 0.00 -0.09 6 6 0.36 -0.23 0.00 -0.32 0.15 0.00 0.00 0.00 0.06 7 1 -0.25 -0.16 0.00 -0.11 -0.03 0.00 0.00 0.00 0.57 8 1 -0.20 0.14 0.00 0.19 -0.07 0.00 0.00 0.00 0.59 9 1 0.04 -0.05 0.00 -0.01 -0.31 0.00 0.00 0.00 0.54 10 17 -0.14 -0.07 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 11 17 -0.02 -0.03 0.00 0.00 -0.16 0.00 0.00 0.00 -0.01 12 17 -0.12 0.05 0.00 0.08 -0.07 0.00 0.00 0.00 0.00 16 17 18 A" A" A' Frequencies -- 878.1603 879.0776 1010.1532 Red. masses -- 1.3491 1.3478 6.4930 Frc consts -- 0.6130 0.6136 3.9036 IR Inten -- 0.0089 0.0526 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.08 -0.34 -0.20 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 3 6 0.00 0.00 -0.13 0.00 0.00 0.05 0.34 -0.20 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.03 -0.09 -0.05 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.39 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.09 -0.05 0.00 7 1 0.00 0.00 -0.65 0.00 0.00 -0.47 -0.35 -0.21 0.00 8 1 0.00 0.00 0.73 0.00 0.00 -0.29 0.35 -0.20 0.00 9 1 0.00 0.00 -0.11 0.00 0.00 0.82 0.00 0.41 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A' A' A' Frequencies -- 1130.0510 1130.1095 1159.9059 Red. masses -- 1.4982 1.4975 11.3083 Frc consts -- 1.1273 1.1268 8.9638 IR Inten -- 18.9849 18.8752 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.00 -0.09 0.03 0.00 0.11 0.06 0.00 2 6 0.02 0.03 0.00 0.01 -0.11 0.00 0.00 0.53 0.00 3 6 -0.06 0.06 0.00 0.06 0.07 0.00 -0.11 0.06 0.00 4 6 -0.06 -0.05 0.00 -0.08 -0.02 0.00 -0.46 -0.27 0.00 5 6 0.09 0.02 0.00 0.03 -0.08 0.00 0.00 -0.13 0.00 6 6 -0.09 0.06 0.00 0.03 0.01 0.00 0.46 -0.27 0.00 7 1 0.22 -0.53 0.00 -0.34 0.44 0.00 0.14 0.09 0.00 8 1 0.02 0.22 0.00 0.41 0.65 0.00 -0.14 0.09 0.00 9 1 0.76 0.03 0.00 0.21 -0.09 0.00 0.00 -0.17 0.00 10 17 0.01 0.01 0.00 0.01 0.00 0.00 0.05 0.03 0.00 11 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 12 17 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 22 23 24 A' A' A' Frequencies -- 1277.4526 1339.6266 1455.2663 Red. masses -- 1.3943 4.4406 2.9065 Frc consts -- 1.3406 4.6952 3.6266 IR Inten -- 0.0001 0.0001 48.0107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.13 0.23 0.00 0.00 0.13 0.00 2 6 0.11 0.00 0.00 0.18 0.00 0.00 -0.20 -0.08 0.00 3 6 -0.01 -0.01 0.00 -0.13 -0.23 0.00 0.13 -0.06 0.00 4 6 -0.05 0.09 0.00 -0.09 0.16 0.00 -0.05 0.22 0.00 5 6 0.01 0.00 0.00 0.27 0.00 0.00 -0.10 -0.08 0.00 6 6 -0.05 -0.09 0.00 -0.09 -0.16 0.00 0.14 -0.06 0.00 7 1 -0.28 0.49 0.00 0.24 -0.41 0.00 0.39 -0.53 0.00 8 1 -0.28 -0.49 0.00 0.24 0.41 0.00 0.12 -0.13 0.00 9 1 0.57 0.00 0.00 -0.48 0.00 0.00 0.60 -0.10 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A' A' A' Frequencies -- 1455.3003 1618.4959 1618.5928 Red. masses -- 2.9093 6.8607 6.8585 Frc consts -- 3.6303 10.5887 10.5865 IR Inten -- 48.0343 119.6309 119.6360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.00 0.02 0.24 0.00 0.25 -0.27 0.00 2 6 0.13 -0.12 0.00 -0.18 -0.16 0.00 -0.31 0.10 0.00 3 6 0.05 0.11 0.00 0.20 0.35 0.00 0.14 -0.08 0.00 4 6 -0.17 0.02 0.00 -0.05 -0.24 0.00 -0.24 0.22 0.00 5 6 0.07 -0.12 0.00 0.20 0.14 0.00 0.35 -0.08 0.00 6 6 0.11 0.21 0.00 -0.18 -0.31 0.00 -0.16 0.10 0.00 7 1 0.02 -0.35 0.00 0.27 -0.15 0.00 -0.15 0.44 0.00 8 1 -0.37 -0.62 0.00 -0.26 -0.46 0.00 0.16 -0.09 0.00 9 1 -0.41 -0.14 0.00 -0.27 0.15 0.00 -0.46 -0.09 0.00 10 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A' A' A' Frequencies -- 3249.0589 3249.9749 3251.2852 Red. masses -- 1.0928 1.0928 1.0927 Frc consts -- 6.7966 6.8009 6.8058 IR Inten -- 1.1800 1.0330 0.8981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.08 0.04 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.86 0.50 0.00 -0.08 -0.05 0.00 -0.04 -0.02 0.00 8 1 0.08 -0.05 0.00 0.86 -0.49 0.00 0.06 -0.04 0.00 9 1 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.99 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 17 and mass 34.96885 Molecular mass: 179.93003 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2121.601072121.732544243.33360 X 0.97567 -0.21926 0.00000 Y 0.21926 0.97567 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04082 0.04082 0.02041 Rotational constants (GHZ): 0.85065 0.85060 0.42531 Zero-point vibrational energy 188608.9 (Joules/Mol) 45.07860 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.29 271.44 271.90 297.67 297.94 (Kelvin) 540.08 619.46 619.83 642.83 772.97 773.83 963.19 1161.18 1161.31 1238.53 1263.48 1264.80 1453.38 1625.89 1625.97 1668.84 1837.97 1927.42 2093.80 2093.85 2328.65 2328.79 4674.67 4675.98 4677.87 Zero-point correction= 0.071837 (Hartree/Particle) Thermal correction to Energy= 0.079750 Thermal correction to Enthalpy= 0.080694 Thermal correction to Gibbs Free Energy= 0.037669 Sum of electronic and zero-point Energies= -1610.960714 Sum of electronic and thermal Energies= -1610.952802 Sum of electronic and thermal Enthalpies= -1610.951858 Sum of electronic and thermal Free Energies= -1610.994882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.044 28.736 90.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.469 Rotational 0.889 2.981 31.324 Vibrational 48.266 22.774 17.759 Vibration 1 0.614 1.918 2.863 Vibration 2 0.633 1.855 2.241 Vibration 3 0.633 1.855 2.238 Vibration 4 0.641 1.830 2.071 Vibration 5 0.641 1.830 2.069 Vibration 6 0.746 1.523 1.058 Vibration 7 0.792 1.404 0.857 Vibration 8 0.792 1.403 0.856 Vibration 9 0.806 1.368 0.806 Vibration 10 0.892 1.168 0.571 Vibration 11 0.893 1.166 0.570 Q Log10(Q) Ln(Q) Total Bot 0.471340D-17 -17.326665 -39.896121 Total V=0 0.520166D+16 15.716142 36.187754 Vib (Bot) 0.317575D-31 -31.498153 -72.527178 Vib (Bot) 1 0.149974D+01 0.176017 0.405294 Vib (Bot) 2 0.106138D+01 0.025869 0.059566 Vib (Bot) 3 0.105943D+01 0.025074 0.057735 Vib (Bot) 4 0.961181D+00 -0.017195 -0.039593 Vib (Bot) 5 0.960260D+00 -0.017611 -0.040552 Vib (Bot) 6 0.483221D+00 -0.315854 -0.727280 Vib (Bot) 7 0.404519D+00 -0.393061 -0.905057 Vib (Bot) 8 0.404194D+00 -0.393410 -0.905861 Vib (Bot) 9 0.384815D+00 -0.414748 -0.954992 Vib (Bot) 10 0.295673D+00 -0.529189 -1.218502 Vib (Bot) 11 0.295177D+00 -0.529918 -1.220180 Vib (V=0) 0.350473D+02 1.544654 3.556698 Vib (V=0) 1 0.208090D+01 0.318250 0.732798 Vib (V=0) 2 0.167325D+01 0.223561 0.514769 Vib (V=0) 3 0.167149D+01 0.223105 0.513718 Vib (V=0) 4 0.158345D+01 0.199605 0.459607 Vib (V=0) 5 0.158264D+01 0.199381 0.459091 Vib (V=0) 6 0.119534D+01 0.077493 0.178434 Vib (V=0) 7 0.114314D+01 0.058101 0.133783 Vib (V=0) 8 0.114294D+01 0.058024 0.133604 Vib (V=0) 9 0.113094D+01 0.053439 0.123047 Vib (V=0) 10 0.108088D+01 0.033778 0.077776 Vib (V=0) 11 0.108063D+01 0.033676 0.077543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.948660D+08 7.977111 18.367976 Rotational 0.156451D+07 6.194377 14.263081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342211 0.000000000 0.000169929 2 6 -0.000083942 0.000000000 0.000059803 3 6 0.000018838 0.000000000 -0.000382682 4 6 0.000077207 0.000000000 0.000038305 5 6 -0.000286579 0.000000000 0.000087574 6 6 0.000008477 0.000000000 -0.000077537 7 1 -0.000032636 0.000000000 -0.000005080 8 1 -0.000020543 0.000000000 0.000103471 9 1 0.000001528 0.000000000 0.000007009 10 17 0.000066849 0.000000000 0.000058840 11 17 -0.000087823 0.000000000 0.000044308 12 17 -0.000003587 0.000000000 -0.000103941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382682 RMS 0.000111481 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000017( 1) 3 C 2 -0.000167( 2) 1 -0.000381( 12) 4 C 3 -0.000218( 3) 2 -0.000423( 13) 1 0.000000( 22) 0 5 C 4 -0.000105( 4) 3 -0.000728( 14) 2 0.000000( 23) 0 6 C 1 0.000089( 5) 2 0.000434( 15) 3 0.000000( 24) 0 7 H 1 0.000031( 6) 2 -0.000026( 16) 3 0.000000( 25) 0 8 H 3 0.000104( 7) 2 -0.000038( 17) 1 0.000000( 26) 0 9 H 5 -0.000002( 8) 4 -0.000014( 18) 3 0.000000( 27) 0 10 Cl 4 0.000088( 9) 3 -0.000053( 19) 2 0.000000( 28) 0 11 Cl 2 0.000098( 10) 1 -0.000013( 20) 6 0.000000( 29) 0 12 Cl 6 0.000104( 11) 1 -0.000018( 21) 2 0.000000( 30) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000727585 RMS 0.000198482 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. ITU= 0 Eigenvalues --- 0.02644 0.03504 0.05708 0.06477 0.07415 Eigenvalues --- 0.10241 0.14698 0.15463 0.16473 0.18664 Eigenvalues --- 0.21238 0.22433 0.22708 0.23806 0.27572 Eigenvalues --- 0.30598 0.31178 0.34479 0.37063 0.37200 Eigenvalues --- 0.37522 0.44346 0.45721 0.48604 0.51360 Eigenvalues --- 0.57637 0.62768 1.47221 2.84177 25.03682 Angle between quadratic step and forces= 60.06 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.63470 0.00002 0.00000 -0.00014 -0.00014 2.63456 B2 2.63472 -0.00017 0.00000 -0.00016 -0.00016 2.63456 B3 2.63465 -0.00022 0.00000 -0.00011 -0.00011 2.63453 B4 2.63462 -0.00010 0.00000 -0.00005 -0.00005 2.63457 B5 2.63472 0.00009 0.00000 -0.00018 -0.00018 2.63453 B6 2.04629 0.00003 0.00000 0.00014 0.00014 2.04643 B7 2.04610 0.00010 0.00000 0.00033 0.00033 2.04643 B8 2.04617 0.00000 0.00000 0.00004 0.00004 2.04622 B9 3.31288 0.00009 0.00000 0.00020 0.00020 3.31308 B10 3.31280 0.00010 0.00000 0.00021 0.00021 3.31301 B11 3.31284 0.00010 0.00000 0.00024 0.00024 3.31308 A1 2.13008 -0.00038 0.00000 -0.00066 -0.00066 2.12942 A2 2.05885 -0.00042 0.00000 0.00054 0.00054 2.05939 A3 2.12989 -0.00073 0.00000 -0.00051 -0.00051 2.12938 A4 2.05863 0.00043 0.00000 0.00075 0.00075 2.05938 A5 2.11227 -0.00003 0.00000 -0.00049 -0.00049 2.11178 A6 2.11218 -0.00004 0.00000 -0.00040 -0.00040 2.11178 A7 2.11226 -0.00001 0.00000 -0.00038 -0.00038 2.11188 A8 2.07666 -0.00005 0.00000 0.00014 0.00014 2.07680 A9 2.07660 -0.00001 0.00000 0.00028 0.00028 2.07688 A10 2.07651 -0.00002 0.00000 0.00029 0.00029 2.07680 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-4.408823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-17-4\Freq\RB3LYP\6-31G(d)\C6H3Cl3\SCAN-USER-1\04-Feb-2 011\1\\# freq b3lyp/6-31g(d) geom=connectivity pop=(full,nbo)\\Title C ard Required\\0,1\C\C,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\C,4,B4,3,A3, 2,D2,0\C,1,B5,2,A4,3,D3,0\H,1,B6,2,A5,3,D4,0\H,3,B7,2,A6,1,D5,0\H,5,B8 ,4,A7,3,D6,0\Cl,4,B9,3,A8,2,D7,0\Cl,2,B10,1,A9,6,D8,0\Cl,6,B11,1,A10,2 ,D9,0\\B1=1.39422197\B2=1.39423599\B3=1.3941941\B4=1.39418048\B5=1.394 23132\B6=1.08285107\B7=1.082752\B8=1.08278728\B9=1.75310014\B10=1.7530 609\B11=1.75308131\A1=122.04472515\A2=117.96344742\A3=122.0337848\A4=1 17.95091886\A5=121.02410457\A6=121.01917179\A7=121.02375063\A8=118.984 00692\A9=118.98022479\A10=118.97539616\D1=0.\D2=0.\D3=0.\D4=-180.\D5=1 80.\D6=180.\D7=180.\D8=180.\D9=180.\\Version=EM64L-G09RevB.01\State=1- A'\HF=-1611.0325517\RMSD=9.061e-09\RMSF=1.115e-04\ZeroPoint=0.0718373\ Thermal=0.0797495\Dipole=-0.0001306,0.,0.0000076\DipoleDeriv=-0.244517 5,0.,0.1768351,0.,-0.0943423,0.,0.176787,0.,-0.4323107,1.0310543,0.,-0 .4411164,0.,0.0293781,0.,-0.4410419,0.,0.4789501,-0.5385583,0.,-0.0071 902,0.,-0.0943582,0.,-0.0073282,0.,-0.1385042,0.9990755,0.,0.4597959,0 .,0.029437,0.,0.4597948,0.,0.5110613,-0.2323833,0.,-0.1695679,0.,-0.09 44143,0.,-0.1694682,0.,-0.4446173,0.2347714,0.,-0.0186718,0.,0.0294076 ,0.,-0.0187043,0.,1.2751558,0.0417583,0.,-0.0286611,0.,0.1377473,0.,-0 .0285792,0.,0.0721745,0.0893434,0.,0.0012175,0.,0.1377391,0.,0.0011462 ,0.,0.0245543,0.0394395,0.,0.0275836,0.,0.1377226,0.,0.0275843,0.,0.07 39534,-0.6442363,0.,-0.3221196,0.,-0.0727667,0.,-0.3222811,0.,-0.30255 27,-0.6668014,0.,0.3090421,0.,-0.0727773,0.,0.3090755,0.,-0.2799492,-0 .1089456,0.,0.0128529,0.,-0.0727729,0.,0.0130153,0.,-0.8379153\Polar=1 18.4875841,0.,35.1100126,0.0027845,0.,118.487924\PG=CS [SG(C6H3Cl3)]\N Imag=0\\0.74194303,0.,0.11728465,0.04967162,0.,0.68944905,-0.11323027, 0.,0.01762088,0.54508532,0.,-0.05710411,0.,0.,0.11858403,-0.04830235,0 .,-0.33137866,0.06452807,0.,0.62592869,0.03366090,0.,-0.06963249,-0.25 614120,0.,-0.07182481,0.65961545,0.,0.00634594,0.,0.,-0.05710850,0.,0. ,0.11725406,-0.02451807,0.,-0.02528457,-0.13775372,0.,-0.18842370,-0.0 0198486,0.,0.77202475,-0.01816858,0.,0.03128087,-0.06499800,0.,-0.0339 3584,-0.26378424,0.,0.13504104,0.55004281,0.,-0.00151857,0.,0.,0.00371 778,0.,0.,-0.05699374,0.,0.,0.11838209,0.03128576,0.,-0.05149970,0.029 24288,0.,0.06748167,0.06914789,0.,-0.18121749,-0.06733118,0.,0.6214765 1,-0.05132594,0.,0.02061984,-0.01601432,0.,-0.03005371,0.03018671,0.,0 .02650704,-0.11464459,0.,0.05602814,0.74561840,0.,0.00636052,0.,0.,-0. 00151881,0.,0.,0.00636629,0.,0.,-0.05709679,0.,0.,0.11740361,-0.024539 48,0.,0.05968421,-0.03005737,0.,-0.05364279,0.07166614,0.,-0.02184187, 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.00062073,0.00006083,0.,0.00008841,-0.00216712,0.,-0.00009882,0.187875 20,0.,0.00410629,0.,0.,-0.02308607,0.,0.,0.00410691,0.,0.,0.00472766,0 .,0.,-0.00076854,0.,0.,0.00472715,0.,0.,-0.00268998,0.,0.,-0.00269075, 0.,0.,-0.00040271,0.,0.,0.00001858,0.,0.,0.01193279,0.03804241,0.,-0.0 1923865,0.05155251,0.,-0.06842252,-0.00319373,0.,0.00557232,-0.0012175 6,0.,-0.00148297,0.00201016,0.,0.00088908,-0.00504662,0.,-0.00197607,0 .00069253,0.,0.00103634,-0.00061910,0.,0.00115443,0.00008839,0.,0.0001 7147,0.00001164,0.,0.00027026,-0.08334308,0.,0.08354694,0.00227900,0., 0.02815254,-0.00347114,0.,-0.00190832,0.00200017,0.,0.00008434,-0.0034 4999,0.,0.00164449,0.00328571,0.,-0.02675217,-0.03982371,0.,0.00225562 ,0.00127090,0.,0.00072905,0.00022042,0.,0.00000383,0.00110219,0.,-0.00 061222,-0.00030170,0.,-0.00097874,-0.00037694,0.,0.00102245,0.03726509 ,0.,0.00409771,0.,0.,0.00472739,0.,0.,-0.00076976,0.,0.,0.00472606,0., 0.,0.00410605,0.,0.,-0.02300527,0.,0.,-0.00267485,0.,0.,-0.00040260,0. ,0.,-0.00268942,0.,0.,0.00001881,0.,0.,0.00001868,0.,0.,0.01184720,0.0 0251946,0.,-0.03774032,0.00222611,0.,0.00393119,0.00008558,0.,-0.00273 781,-0.00248663,0.,0.00391166,-0.00105149,0.,-0.03879253,0.00225731,0. ,-0.16135184,-0.00050418,0.,0.00105596,0.00000404,0.,0.00001260,0.0005 4669,0.,0.00105059,-0.00108831,0.,-0.00159561,0.00113228,0.,-0.0015206 3,-0.00364085,0.,0.23377674\\-0.00034221,0.,-0.00016993,0.00008394,0., -0.00005980,-0.00001884,0.,0.00038268,-0.00007721,0.,-0.00003830,0.000 28658,0.,-0.00008757,-0.00000848,0.,0.00007754,0.00003264,0.,0.0000050 8,0.00002054,0.,-0.00010347,-0.00000153,0.,-0.00000701,-0.00006685,0., -0.00005884,0.00008782,0.,-0.00004431,0.00000359,0.,0.00010394\\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 5 minutes 10.8 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 4 22:36:24 2011.