Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2ClCH2Cl Gauche\wl4015_c2h4cl2_freq_c2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------- CH3ClCH3Cl gauche frequencies and MOs ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29786 0.69666 0.89435 C 0.29786 -0.69666 0.89435 H -1.38544 0.66623 0.82275 H -0.00948 1.20737 1.81645 H 1.38544 -0.66623 0.82275 H 0.00948 -1.20737 1.81645 Cl 0.29786 1.72145 -0.4709 Cl -0.29786 -1.72145 -0.4709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297861 0.696664 0.894353 2 6 0 0.297861 -0.696664 0.894353 3 1 0 -1.385437 0.666228 0.822750 4 1 0 -0.009477 1.207372 1.816449 5 1 0 1.385437 -0.666228 0.822750 6 1 0 0.009477 -1.207372 1.816449 7 17 0 0.297861 1.721446 -0.470901 8 17 0 -0.297861 -1.721446 -0.470901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515337 0.000000 3 H 1.090355 2.167047 0.000000 4 H 1.092817 2.137772 1.781443 0.000000 5 H 2.167047 1.090355 3.074603 2.538425 0.000000 6 H 2.137772 1.092817 2.538425 2.414818 1.781443 7 Cl 1.808032 2.776900 2.370762 2.364466 2.925293 8 Cl 2.776900 1.808032 2.925293 3.727346 2.370762 6 7 8 6 H 0.000000 7 Cl 3.727346 0.000000 8 Cl 2.364466 3.494051 0.000000 Stoichiometry C2H4Cl2 Framework group C2[X(C2H4Cl2)] Deg. of freedom 10 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297861 0.696664 0.894353 2 6 0 0.297861 -0.696664 0.894353 3 1 0 -1.385437 0.666228 0.822750 4 1 0 -0.009477 1.207372 1.816449 5 1 0 1.385437 -0.666228 0.822750 6 1 0 0.009477 -1.207372 1.816449 7 17 0 0.297861 1.721446 -0.470901 8 17 0 -0.297861 -1.721446 -0.470901 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9843907 2.1511325 1.8788156 Standard basis: 6-31G(d,p) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A symmetry. There are 44 symmetry adapted cartesian basis functions of B symmetry. There are 44 symmetry adapted basis functions of A symmetry. There are 44 symmetry adapted basis functions of B symmetry. 88 basis functions, 188 primitive gaussians, 88 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.0367963346 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 88 RedAO= T EigKep= 5.06D-03 NBF= 44 44 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 44 44 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=11557498. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -999.021584578 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 88 NOA= 25 NOB= 25 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 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 symmetry-blocked form, NReq=11517048. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.05D-14 6.67D-09 XBig12= 3.06D+01 2.90D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.05D-14 6.67D-09 XBig12= 4.10D+00 4.19D-01. 15 vectors produced by pass 2 Test12= 1.05D-14 6.67D-09 XBig12= 7.50D-02 4.29D-02. 15 vectors produced by pass 3 Test12= 1.05D-14 6.67D-09 XBig12= 9.27D-04 6.77D-03. 15 vectors produced by pass 4 Test12= 1.05D-14 6.67D-09 XBig12= 2.80D-06 4.15D-04. 15 vectors produced by pass 5 Test12= 1.05D-14 6.67D-09 XBig12= 3.83D-09 1.30D-05. 4 vectors produced by pass 6 Test12= 1.05D-14 6.67D-09 XBig12= 5.22D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 6.67D-09 XBig12= 8.17D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 97 with 15 vectors. Isotropic polarizability for W= 0.000000 40.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54203-101.54203 -10.26788 -10.26764 -9.45855 Alpha occ. eigenvalues -- -9.45854 -7.22271 -7.22270 -7.21262 -7.21261 Alpha occ. eigenvalues -- -7.21241 -7.21240 -0.88585 -0.83933 -0.73685 Alpha occ. eigenvalues -- -0.62836 -0.49670 -0.48658 -0.44533 -0.40656 Alpha occ. eigenvalues -- -0.39885 -0.31337 -0.30825 -0.30174 -0.29893 Alpha virt. eigenvalues -- 0.00573 0.02798 0.08286 0.11881 0.13949 Alpha virt. eigenvalues -- 0.14447 0.18252 0.35595 0.39766 0.41740 Alpha virt. eigenvalues -- 0.43728 0.44002 0.45446 0.46004 0.49512 Alpha virt. eigenvalues -- 0.52456 0.53328 0.58405 0.58639 0.61407 Alpha virt. eigenvalues -- 0.67819 0.80456 0.80926 0.83394 0.84188 Alpha virt. eigenvalues -- 0.87071 0.88562 0.89025 0.89148 0.91075 Alpha virt. eigenvalues -- 0.93057 0.98589 1.02591 1.06932 1.09403 Alpha virt. eigenvalues -- 1.21983 1.39284 1.41800 1.48692 1.71498 Alpha virt. eigenvalues -- 1.77692 1.84801 2.02016 2.02734 2.06088 Alpha virt. eigenvalues -- 2.06319 2.22517 2.23721 2.34947 2.49235 Alpha virt. eigenvalues -- 2.52206 2.57998 2.63845 2.78761 2.80122 Alpha virt. eigenvalues -- 3.21802 3.22536 3.36340 3.45377 4.15116 Alpha virt. eigenvalues -- 4.25283 4.33411 4.49047 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.54203-101.54203 -10.26788 -10.26764 -9.45855 1 1 C 1S -0.00001 -0.00001 0.70210 0.70228 0.00003 2 2S 0.00003 0.00000 0.03489 0.03526 0.00076 3 2PX 0.00001 0.00001 0.00016 0.00022 -0.00015 4 2PY 0.00005 0.00002 0.00027 0.00011 -0.00026 5 2PZ -0.00003 -0.00004 -0.00029 -0.00027 0.00013 6 3S 0.00015 0.00017 -0.00906 -0.01557 -0.00184 7 3PX -0.00002 0.00002 -0.00021 -0.00117 -0.00015 8 3PY 0.00001 -0.00008 -0.00111 0.00193 0.00217 9 3PZ 0.00000 0.00003 0.00050 0.00053 0.00012 10 4XX -0.00001 0.00001 -0.00633 -0.00605 -0.00001 11 4YY -0.00003 0.00002 -0.00661 -0.00607 -0.00029 12 4ZZ -0.00003 0.00000 -0.00640 -0.00618 -0.00021 13 4XY 0.00000 -0.00001 0.00009 -0.00008 -0.00005 14 4XZ 0.00001 0.00001 0.00008 0.00009 0.00016 15 4YZ 0.00000 0.00002 0.00014 0.00010 0.00023 16 2 C 1S -0.00001 0.00001 0.70210 -0.70228 -0.00003 17 2S 0.00003 0.00000 0.03489 -0.03526 -0.00076 18 2PX -0.00001 0.00001 -0.00016 0.00022 -0.00015 19 2PY -0.00005 0.00002 -0.00027 0.00011 -0.00026 20 2PZ -0.00003 0.00004 -0.00029 0.00027 -0.00013 21 3S 0.00015 -0.00017 -0.00906 0.01557 0.00184 22 3PX 0.00002 0.00002 0.00021 -0.00117 -0.00015 23 3PY -0.00001 -0.00008 0.00111 0.00193 0.00217 24 3PZ 0.00000 -0.00003 0.00050 -0.00053 -0.00012 25 4XX -0.00001 -0.00001 -0.00633 0.00605 0.00001 26 4YY -0.00003 -0.00002 -0.00661 0.00607 0.00029 27 4ZZ -0.00003 0.00000 -0.00640 0.00618 0.00021 28 4XY 0.00000 0.00001 0.00009 0.00008 0.00005 29 4XZ -0.00001 0.00001 -0.00008 0.00009 0.00016 30 4YZ 0.00000 0.00002 -0.00014 0.00010 0.00023 31 3 H 1S -0.00002 -0.00003 -0.00015 0.00006 0.00016 32 2S -0.00010 -0.00002 0.00164 0.00177 0.00039 33 3PX -0.00002 -0.00001 -0.00008 -0.00014 0.00004 34 3PY 0.00000 -0.00001 -0.00004 -0.00002 0.00001 35 3PZ 0.00001 0.00000 -0.00002 -0.00003 -0.00012 36 4 H 1S -0.00002 -0.00002 -0.00012 0.00005 -0.00009 37 2S -0.00005 -0.00006 0.00173 0.00180 0.00021 38 3PX 0.00000 0.00000 0.00006 0.00006 0.00006 39 3PY 0.00000 0.00000 0.00004 0.00006 0.00001 40 3PZ 0.00001 0.00002 0.00008 0.00013 -0.00008 41 5 H 1S -0.00002 0.00003 -0.00015 -0.00006 -0.00016 42 2S -0.00010 0.00002 0.00164 -0.00177 -0.00039 43 3PX 0.00002 -0.00001 0.00008 -0.00014 0.00004 44 3PY 0.00000 -0.00001 0.00004 -0.00002 0.00001 45 3PZ 0.00001 0.00000 -0.00002 0.00003 0.00012 46 6 H 1S -0.00002 0.00002 -0.00012 -0.00005 0.00009 47 2S -0.00005 0.00006 0.00173 -0.00180 -0.00021 48 3PX 0.00000 0.00000 -0.00006 0.00006 0.00006 49 3PY 0.00000 0.00000 -0.00004 0.00006 0.00001 50 3PZ 0.00001 -0.00002 0.00008 -0.00013 0.00008 51 7 Cl 1S 0.70428 0.70428 -0.00001 -0.00001 -0.20128 52 2S 0.01073 0.01072 -0.00005 0.00001 0.72286 53 2PX -0.00001 -0.00001 0.00000 0.00000 -0.00128 54 2PY -0.00002 -0.00002 0.00000 0.00002 -0.00219 55 2PZ 0.00003 0.00003 0.00000 -0.00002 0.00311 56 3S -0.01487 -0.01487 0.00001 0.00007 0.05254 57 3PX 0.00001 0.00001 -0.00004 -0.00006 -0.00028 58 3PY 0.00001 0.00003 -0.00004 -0.00021 -0.00079 59 3PZ -0.00003 -0.00002 0.00006 0.00020 0.00059 60 4S 0.00106 0.00118 0.00224 0.00184 -0.01003 61 4PX 0.00001 -0.00002 -0.00038 -0.00035 0.00046 62 4PY 0.00002 -0.00005 -0.00086 -0.00068 0.00120 63 4PZ 0.00000 0.00002 0.00107 0.00081 -0.00100 64 5XX 0.00536 0.00533 -0.00019 -0.00003 -0.01155 65 5YY 0.00535 0.00534 -0.00011 -0.00003 -0.01148 66 5ZZ 0.00535 0.00533 -0.00017 -0.00002 -0.01142 67 5XY 0.00000 0.00000 -0.00002 0.00004 0.00011 68 5XZ 0.00000 0.00000 0.00000 0.00004 -0.00010 69 5YZ 0.00001 0.00000 -0.00002 -0.00003 -0.00024 70 8 Cl 1S 0.70428 -0.70428 -0.00001 0.00001 0.20128 71 2S 0.01073 -0.01072 -0.00005 -0.00001 -0.72286 72 2PX 0.00001 -0.00001 0.00000 0.00000 -0.00128 73 2PY 0.00002 -0.00002 0.00000 0.00002 -0.00219 74 2PZ 0.00003 -0.00003 0.00000 0.00002 -0.00311 75 3S -0.01487 0.01487 0.00001 -0.00007 -0.05254 76 3PX -0.00001 0.00001 0.00004 -0.00006 -0.00028 77 3PY -0.00001 0.00003 0.00004 -0.00021 -0.00079 78 3PZ -0.00003 0.00002 0.00006 -0.00020 -0.00059 79 4S 0.00106 -0.00118 0.00224 -0.00184 0.01003 80 4PX -0.00001 -0.00002 0.00038 -0.00035 0.00046 81 4PY -0.00002 -0.00005 0.00086 -0.00068 0.00120 82 4PZ 0.00000 -0.00002 0.00107 -0.00081 0.00100 83 5XX 0.00536 -0.00533 -0.00019 0.00003 0.01155 84 5YY 0.00535 -0.00534 -0.00011 0.00003 0.01148 85 5ZZ 0.00535 -0.00533 -0.00017 0.00002 0.01142 86 5XY 0.00000 0.00000 -0.00002 -0.00004 -0.00011 87 5XZ 0.00000 0.00000 0.00000 0.00004 -0.00010 88 5YZ -0.00001 0.00000 0.00002 -0.00003 -0.00024 6 7 8 9 10 O O O O O Eigenvalues -- -9.45854 -7.22271 -7.22270 -7.21262 -7.21261 1 1 C 1S -0.00005 0.00021 0.00005 0.00004 0.00000 2 2S 0.00027 0.00203 0.00116 0.00018 -0.00007 3 2PX -0.00007 -0.00023 -0.00009 -0.00004 -0.00001 4 2PY -0.00019 -0.00028 -0.00032 0.00004 0.00012 5 2PZ 0.00035 0.00030 0.00046 -0.00013 -0.00002 6 3S 0.00020 -0.00574 -0.00115 -0.00035 -0.00023 7 3PX 0.00012 -0.00060 -0.00125 -0.00045 -0.00033 8 3PY -0.00015 0.00154 -0.00141 0.00121 -0.00074 9 3PZ -0.00090 0.00190 0.00022 0.00102 -0.00006 10 4XX -0.00016 0.00018 -0.00002 0.00009 -0.00005 11 4YY -0.00018 -0.00038 -0.00027 0.00005 0.00020 12 4ZZ -0.00043 -0.00054 -0.00077 0.00006 -0.00002 13 4XY -0.00013 -0.00030 -0.00028 -0.00001 0.00003 14 4XZ 0.00019 0.00049 0.00048 0.00019 0.00018 15 4YZ 0.00032 0.00067 0.00093 -0.00020 0.00002 16 2 C 1S -0.00005 -0.00021 0.00005 -0.00004 0.00000 17 2S 0.00027 -0.00203 0.00116 -0.00018 -0.00007 18 2PX 0.00007 -0.00023 0.00009 -0.00004 0.00001 19 2PY 0.00019 -0.00028 0.00032 0.00004 -0.00012 20 2PZ 0.00035 -0.00030 0.00046 0.00013 -0.00002 21 3S 0.00020 0.00574 -0.00115 0.00035 -0.00023 22 3PX -0.00012 -0.00060 0.00125 -0.00045 0.00033 23 3PY 0.00015 0.00154 0.00141 0.00121 0.00074 24 3PZ -0.00090 -0.00190 0.00022 -0.00102 -0.00006 25 4XX -0.00016 -0.00018 -0.00002 -0.00009 -0.00005 26 4YY -0.00018 0.00038 -0.00027 -0.00005 0.00020 27 4ZZ -0.00043 0.00054 -0.00077 -0.00006 -0.00002 28 4XY -0.00013 0.00030 -0.00028 0.00001 0.00003 29 4XZ -0.00019 0.00049 -0.00048 0.00019 -0.00018 30 4YZ -0.00032 0.00067 -0.00093 -0.00020 -0.00002 31 3 H 1S -0.00019 0.00031 -0.00014 0.00023 -0.00015 32 2S 0.00094 0.00096 0.00046 -0.00141 -0.00009 33 3PX 0.00013 0.00003 0.00005 -0.00017 -0.00002 34 3PY 0.00005 0.00011 0.00012 -0.00008 -0.00012 35 3PZ -0.00006 -0.00027 -0.00018 0.00004 0.00007 36 4 H 1S 0.00002 0.00002 0.00017 -0.00006 0.00006 37 2S 0.00100 0.00062 0.00093 -0.00089 0.00004 38 3PX 0.00003 0.00015 0.00013 0.00006 0.00004 39 3PY 0.00004 0.00008 0.00023 -0.00004 0.00001 40 3PZ -0.00014 -0.00016 -0.00016 0.00007 0.00004 41 5 H 1S -0.00019 -0.00031 -0.00014 -0.00023 -0.00015 42 2S 0.00094 -0.00096 0.00046 0.00141 -0.00009 43 3PX -0.00013 0.00003 -0.00005 -0.00017 0.00002 44 3PY -0.00005 0.00011 -0.00012 -0.00008 0.00012 45 3PZ -0.00006 0.00027 -0.00018 -0.00004 0.00007 46 6 H 1S 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4XZ 0.00445 30 4YZ 0.01087 31 3 H 1S 0.52797 32 2S 0.28328 33 3PX 0.00788 34 3PY 0.00194 35 3PZ 0.00192 36 4 H 1S 0.52873 37 2S 0.29475 38 3PX 0.00252 39 3PY 0.00346 40 3PZ 0.00582 41 5 H 1S 0.52797 42 2S 0.28328 43 3PX 0.00788 44 3PY 0.00194 45 3PZ 0.00192 46 6 H 1S 0.52873 47 2S 0.29475 48 3PX 0.00252 49 3PY 0.00346 50 3PZ 0.00582 51 7 Cl 1S 1.99865 52 2S 1.98789 53 2PX 1.99207 54 2PY 1.99110 55 2PZ 1.99022 56 3S 1.46439 57 3PX 1.27999 58 3PY 1.20288 59 3PZ 1.11384 60 4S 0.53638 61 4PX 0.60237 62 4PY 0.51523 63 4PZ 0.41177 64 5XX -0.01900 65 5YY -0.01320 66 5ZZ -0.00524 67 5XY 0.00279 68 5XZ 0.00452 69 5YZ 0.00972 70 8 Cl 1S 1.99865 71 2S 1.98789 72 2PX 1.99207 73 2PY 1.99110 74 2PZ 1.99022 75 3S 1.46439 76 3PX 1.27999 77 3PY 1.20288 78 3PZ 1.11384 79 4S 0.53638 80 4PX 0.60237 81 4PY 0.51523 82 4PZ 0.41177 83 5XX -0.01900 84 5YY -0.01320 85 5ZZ -0.00524 86 5XY 0.00279 87 5XZ 0.00452 88 5YZ 0.00972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103596 0.312637 0.383275 0.368760 -0.037869 -0.030892 2 C 0.312637 5.103596 -0.037869 -0.030892 0.383275 0.368760 3 H 0.383275 -0.037869 0.552244 -0.030681 0.005090 -0.002036 4 H 0.368760 -0.030892 -0.030681 0.573877 -0.002036 -0.001936 5 H -0.037869 0.383275 0.005090 -0.002036 0.552244 -0.030681 6 H -0.030892 0.368760 -0.002036 -0.001936 -0.030681 0.573877 7 Cl 0.238488 -0.062621 -0.046611 -0.046724 -0.000425 0.004904 8 Cl -0.062621 0.238488 -0.000425 0.004904 -0.046611 -0.046724 7 8 1 C 0.238488 -0.062621 2 C -0.062621 0.238488 3 H -0.046611 -0.000425 4 H -0.046724 0.004904 5 H -0.000425 -0.046611 6 H 0.004904 -0.046724 7 Cl 16.976264 0.003091 8 Cl 0.003091 16.976264 Mulliken charges: 1 1 C -0.275374 2 C -0.275374 3 H 0.177013 4 H 0.164728 5 H 0.177013 6 H 0.164728 7 Cl -0.066366 8 Cl -0.066366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066366 2 C 0.066366 7 Cl -0.066366 8 Cl -0.066366 APT charges: 1 1 C 0.338567 2 C 0.338567 3 H -0.008612 4 H -0.027159 5 H -0.008612 6 H -0.027159 7 Cl -0.302796 8 Cl -0.302796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.302796 2 C 0.302796 7 Cl -0.302796 8 Cl -0.302796 Electronic spatial extent (au): = 597.4656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.9272 Tot= 2.9272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2898 YY= -42.3700 ZZ= -35.2061 XY= -1.2919 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9988 YY= -4.0814 ZZ= 3.0826 XY= -1.2919 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2785 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1935 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3049 XYZ= -1.6629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.7893 YYYY= -552.5090 ZZZZ= -145.1890 XXXY= -31.8496 XXXZ= 0.0000 YYYX= -26.5397 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.9938 XXZZ= -37.9157 YYZZ= -104.1776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.3705 N-N= 2.000367963346D+02 E-N=-2.769276116410D+03 KE= 9.954179333147D+02 Symmetry A KE= 4.987674397404D+02 Symmetry B KE= 4.966504935743D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.542034 136.906974 2 O -101.542033 136.907148 3 O -10.267882 15.883588 4 O -10.267644 15.889290 5 O -9.458554 21.547412 6 O -9.458537 21.547991 7 O -7.222707 20.534047 8 O -7.222699 20.536112 9 O -7.212616 20.553187 10 O -7.212609 20.554740 11 O -7.212412 20.553022 12 O -7.212395 20.556168 13 O -0.885855 2.130960 14 O -0.839328 2.805554 15 O -0.736851 2.357377 16 O -0.628358 1.740494 17 O -0.496702 1.159301 18 O -0.486577 1.237969 19 O -0.445331 1.473991 20 O -0.406564 1.739295 21 O -0.398853 1.926105 22 O -0.313373 2.352717 23 O -0.308254 2.188710 24 O -0.301741 2.269845 25 O -0.298925 2.356970 26 V 0.005734 2.163828 27 V 0.027977 2.225753 28 V 0.082862 1.037540 29 V 0.118808 1.005355 30 V 0.139487 0.963278 31 V 0.144468 1.005468 32 V 0.182523 1.559713 33 V 0.355946 2.112941 34 V 0.397657 2.413121 35 V 0.417403 2.551897 36 V 0.437280 2.500441 37 V 0.440019 2.498952 38 V 0.454461 2.591821 39 V 0.460041 2.438825 40 V 0.495119 2.023059 41 V 0.524556 2.457429 42 V 0.533281 2.126256 43 V 0.584049 2.130127 44 V 0.586387 2.074273 45 V 0.614073 2.375644 46 V 0.678186 2.636606 47 V 0.804560 2.453259 48 V 0.809261 2.447021 49 V 0.833939 2.572640 50 V 0.841875 2.540397 51 V 0.870712 2.600417 52 V 0.885616 2.621617 53 V 0.890253 2.541823 54 V 0.891480 2.608010 55 V 0.910754 2.566917 56 V 0.930567 2.462408 57 V 0.985886 2.692101 58 V 1.025906 2.586696 59 V 1.069317 3.103380 60 V 1.094035 2.615841 61 V 1.219830 2.442520 62 V 1.392841 2.565956 63 V 1.417995 2.585460 64 V 1.486920 2.564378 65 V 1.714979 2.812844 66 V 1.776916 2.944639 67 V 1.848006 3.332555 68 V 2.020162 3.425225 69 V 2.027337 3.581795 70 V 2.060884 3.236831 71 V 2.063195 3.195265 72 V 2.225166 3.175236 73 V 2.237214 3.267581 74 V 2.349474 3.522474 75 V 2.492348 3.401692 76 V 2.522057 3.763478 77 V 2.579984 3.758727 78 V 2.638450 3.750847 79 V 2.787606 3.821993 80 V 2.801223 3.897173 81 V 3.218020 5.091754 82 V 3.225358 5.000449 83 V 3.363401 5.052175 84 V 3.453775 5.165731 85 V 4.151160 12.157611 86 V 4.252833 14.604445 87 V 4.334108 12.715818 88 V 4.490467 10.410145 Total kinetic energy from orbitals= 9.954179333147D+02 Exact polarizability: 31.874 4.172 46.106 0.000 0.000 42.901 Approx polarizability: 45.109 7.011 58.580 0.000 0.000 63.488 ******************************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: CH3ClCH3Cl gauche frequencies and MOs Storage needed: 23704 in NPA, 31323 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.15146 2 C 1 S Val( 2S) 1.11839 -0.34776 3 C 1 S Ryd( 3S) 0.00103 1.16673 4 C 1 S Ryd( 4S) 0.00005 4.24133 5 C 1 px Val( 2p) 1.22020 -0.14611 6 C 1 px Ryd( 3p) 0.00261 0.62951 7 C 1 py Val( 2p) 1.03802 -0.15577 8 C 1 py Ryd( 3p) 0.00386 0.56034 9 C 1 pz Val( 2p) 1.06910 -0.16697 10 C 1 pz Ryd( 3p) 0.00262 0.62898 11 C 1 dxy Ryd( 3d) 0.00072 2.04889 12 C 1 dxz Ryd( 3d) 0.00076 1.98448 13 C 1 dyz Ryd( 3d) 0.00144 2.12780 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.32149 15 C 1 dz2 Ryd( 3d) 0.00120 2.20552 16 C 2 S Cor( 1S) 1.99911 -10.15146 17 C 2 S Val( 2S) 1.11839 -0.34776 18 C 2 S Ryd( 3S) 0.00103 1.16673 19 C 2 S Ryd( 4S) 0.00005 4.24133 20 C 2 px Val( 2p) 1.22020 -0.14611 21 C 2 px Ryd( 3p) 0.00261 0.62951 22 C 2 py Val( 2p) 1.03802 -0.15577 23 C 2 py Ryd( 3p) 0.00386 0.56034 24 C 2 pz Val( 2p) 1.06910 -0.16697 25 C 2 pz Ryd( 3p) 0.00262 0.62898 26 C 2 dxy Ryd( 3d) 0.00072 2.04889 27 C 2 dxz Ryd( 3d) 0.00076 1.98448 28 C 2 dyz Ryd( 3d) 0.00144 2.12780 29 C 2 dx2y2 Ryd( 3d) 0.00105 2.32149 30 C 2 dz2 Ryd( 3d) 0.00120 2.20552 31 H 3 S Val( 1S) 0.73110 0.07340 32 H 3 S Ryd( 2S) 0.00228 0.59510 33 H 3 px Ryd( 2p) 0.00040 2.97375 34 H 3 py Ryd( 2p) 0.00008 2.27499 35 H 3 pz Ryd( 2p) 0.00005 2.28763 36 H 4 S Val( 1S) 0.73415 0.06116 37 H 4 S Ryd( 2S) 0.00186 0.59386 38 H 4 px Ryd( 2p) 0.00009 2.33634 39 H 4 py Ryd( 2p) 0.00019 2.42094 40 H 4 pz Ryd( 2p) 0.00027 2.75937 41 H 5 S Val( 1S) 0.73110 0.07340 42 H 5 S Ryd( 2S) 0.00228 0.59510 43 H 5 px Ryd( 2p) 0.00040 2.97375 44 H 5 py Ryd( 2p) 0.00008 2.27499 45 H 5 pz Ryd( 2p) 0.00005 2.28763 46 H 6 S Val( 1S) 0.73415 0.06116 47 H 6 S Ryd( 2S) 0.00186 0.59386 48 H 6 px Ryd( 2p) 0.00009 2.33634 49 H 6 py Ryd( 2p) 0.00019 2.42094 50 H 6 pz Ryd( 2p) 0.00027 2.75937 51 Cl 7 S Cor( 1S) 2.00000 -100.31005 52 Cl 7 S Cor( 2S) 1.99984 -10.41678 53 Cl 7 S Val( 3S) 1.86221 -0.97035 54 Cl 7 S Ryd( 4S) 0.00311 0.53522 55 Cl 7 S Ryd( 5S) 0.00000 4.22706 56 Cl 7 px Cor( 2p) 1.99999 -7.20932 57 Cl 7 px Val( 3p) 1.89424 -0.30937 58 Cl 7 px Ryd( 4p) 0.00184 0.48065 59 Cl 7 py Cor( 2p) 1.99998 -7.21114 60 Cl 7 py Val( 3p) 1.73817 -0.30046 61 Cl 7 py Ryd( 4p) 0.00229 0.49955 62 Cl 7 pz Cor( 2p) 1.99996 -7.21309 63 Cl 7 pz Val( 3p) 1.55709 -0.28776 64 Cl 7 pz Ryd( 4p) 0.00289 0.46467 65 Cl 7 dxy Ryd( 3d) 0.00088 0.93978 66 Cl 7 dxz Ryd( 3d) 0.00146 0.96853 67 Cl 7 dyz Ryd( 3d) 0.00304 1.04282 68 Cl 7 dx2y2 Ryd( 3d) 0.00072 0.91571 69 Cl 7 dz2 Ryd( 3d) 0.00167 0.97946 70 Cl 8 S Cor( 1S) 2.00000 -100.31005 71 Cl 8 S Cor( 2S) 1.99984 -10.41678 72 Cl 8 S Val( 3S) 1.86221 -0.97035 73 Cl 8 S Ryd( 4S) 0.00311 0.53522 74 Cl 8 S Ryd( 5S) 0.00000 4.22706 75 Cl 8 px Cor( 2p) 1.99999 -7.20932 76 Cl 8 px Val( 3p) 1.89424 -0.30937 77 Cl 8 px Ryd( 4p) 0.00184 0.48065 78 Cl 8 py Cor( 2p) 1.99998 -7.21114 79 Cl 8 py Val( 3p) 1.73817 -0.30046 80 Cl 8 py Ryd( 4p) 0.00229 0.49955 81 Cl 8 pz Cor( 2p) 1.99996 -7.21309 82 Cl 8 pz Val( 3p) 1.55709 -0.28776 83 Cl 8 pz Ryd( 4p) 0.00289 0.46467 84 Cl 8 dxy Ryd( 3d) 0.00088 0.93978 85 Cl 8 dxz Ryd( 3d) 0.00146 0.96853 86 Cl 8 dyz Ryd( 3d) 0.00304 1.04282 87 Cl 8 dx2y2 Ryd( 3d) 0.00072 0.91571 88 Cl 8 dz2 Ryd( 3d) 0.00167 0.97946 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46017 1.99911 4.44572 0.01534 6.46017 C 2 -0.46017 1.99911 4.44572 0.01534 6.46017 H 3 0.26609 0.00000 0.73110 0.00281 0.73391 H 4 0.26344 0.00000 0.73415 0.00241 0.73656 H 5 0.26609 0.00000 0.73110 0.00281 0.73391 H 6 0.26344 0.00000 0.73415 0.00241 0.73656 Cl 7 -0.06936 9.99977 7.05171 0.01789 17.06936 Cl 8 -0.06936 9.99977 7.05171 0.01789 17.06936 ======================================================================= * Total * 0.00000 23.99775 25.92533 0.07691 50.00000 Natural Population -------------------------------------------------------- Core 23.99775 ( 99.9906% of 24) Valence 25.92533 ( 99.7128% of 26) Natural Minimal Basis 49.92309 ( 99.8462% of 50) Natural Rydberg Basis 0.07691 ( 0.1538% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.33)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.12)2p( 3.33)3p( 0.01)3d( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) H 6 1S( 0.73) Cl 7 [core]3S( 1.86)3p( 5.19)3d( 0.01)4p( 0.01) Cl 8 [core]3S( 1.86)3p( 5.19)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 49.81505 0.18495 12 7 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 23.99775 ( 99.991% of 24) Valence Lewis 25.81730 ( 99.297% of 26) ================== ============================ Total Lewis 49.81505 ( 99.630% of 50) ----------------------------------------------------- Valence non-Lewis 0.14369 ( 0.287% of 50) Rydberg non-Lewis 0.04126 ( 0.083% of 50) ================== ============================ Total non-Lewis 0.18495 ( 0.370% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99519) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.85%)p 2.35( 70.11%)d 0.00( 0.05%) -0.0002 -0.5460 0.0182 -0.0015 -0.3440 -0.0039 0.7610 0.0144 0.0578 -0.0029 0.0141 0.0015 -0.0022 0.0121 0.0104 ( 50.00%) 0.7071* C 2 s( 29.85%)p 2.35( 70.11%)d 0.00( 0.05%) -0.0002 -0.5460 0.0182 -0.0015 0.3440 0.0039 -0.7610 -0.0144 0.0578 -0.0029 0.0141 -0.0015 0.0022 0.0121 0.0104 2. (1.98825) BD ( 1) C 1 - H 3 ( 63.78%) 0.7987* C 1 s( 26.39%)p 2.79( 73.56%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0050 -0.0011 0.8543 -0.0037 0.0125 -0.0126 0.0739 -0.0041 -0.0009 -0.0037 -0.0005 -0.0190 0.0113 ( 36.22%) 0.6018* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0054 -0.0224 -0.0004 -0.0019 3. (1.97814) BD ( 1) C 1 - H 4 ( 63.44%) 0.7965* C 1 s( 25.79%)p 2.88( 74.15%)d 0.00( 0.05%) -0.0001 0.5078 0.0055 0.0012 0.2372 -0.0120 0.4167 0.0077 0.7151 -0.0051 0.0055 0.0111 0.0154 -0.0025 0.0123 ( 36.56%) 0.6047* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0045 -0.0053 -0.0115 -0.0187 4. (1.99307) BD ( 1) C 1 -Cl 7 ( 44.64%) 0.6681* C 1 s( 18.01%)p 4.54( 81.81%)d 0.01( 0.17%) -0.0001 -0.4243 -0.0060 0.0054 -0.3074 0.0097 -0.4951 -0.0121 0.6916 -0.0046 -0.0133 0.0190 0.0303 0.0073 -0.0151 ( 55.36%) 0.7441*Cl 7 s( 15.35%)p 5.49( 84.21%)d 0.03( 0.44%) 0.0000 -0.0001 -0.3888 0.0484 -0.0004 0.0000 0.3082 -0.0191 0.0000 0.5166 -0.0293 0.0000 -0.6908 0.0425 -0.0212 0.0283 0.0491 0.0125 -0.0234 5. (1.98825) BD ( 1) C 2 - H 5 ( 63.78%) 0.7987* C 2 s( 26.39%)p 2.79( 73.56%)d 0.00( 0.05%) 0.0000 0.5136 0.0050 0.0011 0.8543 -0.0037 0.0125 -0.0126 -0.0739 0.0041 0.0009 -0.0037 -0.0005 0.0190 -0.0113 ( 36.22%) 0.6018* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0054 -0.0224 -0.0004 0.0019 6. (1.97814) BD ( 1) C 2 - H 6 ( 63.44%) 0.7965* C 2 s( 25.79%)p 2.88( 74.15%)d 0.00( 0.05%) -0.0001 0.5078 0.0055 0.0012 -0.2372 0.0120 -0.4167 -0.0077 0.7151 -0.0051 0.0055 -0.0111 -0.0154 -0.0025 0.0123 ( 36.56%) 0.6047* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0045 0.0053 0.0115 -0.0187 7. (1.99307) BD ( 1) C 2 -Cl 8 ( 44.64%) 0.6681* C 2 s( 18.01%)p 4.54( 81.81%)d 0.01( 0.17%) -0.0001 -0.4243 -0.0060 0.0054 0.3074 -0.0097 0.4951 0.0121 0.6916 -0.0046 -0.0133 -0.0190 -0.0303 0.0073 -0.0151 ( 55.36%) 0.7441*Cl 8 s( 15.35%)p 5.49( 84.21%)d 0.03( 0.44%) 0.0000 -0.0001 -0.3888 0.0484 -0.0004 0.0000 -0.3082 0.0191 0.0000 -0.5166 0.0293 0.0000 -0.6908 0.0425 -0.0212 -0.0283 -0.0491 0.0125 -0.0234 8. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 7 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 11. (1.99984) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 14. (1.99996) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 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 15. (2.00000) CR ( 1)Cl 8 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 16. (1.99984) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 19. (1.99996) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 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 20. (1.99650) LP ( 1)Cl 7 s( 84.48%)p 0.18( 15.52%)d 0.00( 0.01%) 0.0000 -0.0001 0.9190 0.0111 -0.0001 0.0000 0.1438 -0.0035 0.0001 0.1647 -0.0074 -0.0001 -0.3275 0.0090 -0.0026 0.0036 0.0053 0.0010 -0.0038 21. (1.98105) LP ( 2)Cl 7 s( 0.04%)p99.99( 99.94%)d 0.44( 0.02%) 0.0000 0.0000 0.0202 0.0025 0.0001 0.0000 0.8036 0.0134 0.0000 0.2541 0.0034 0.0000 0.5375 0.0094 -0.0073 0.0065 -0.0014 -0.0008 0.0092 22. (1.97405) LP ( 3)Cl 7 s( 0.33%)p99.99( 99.65%)d 0.07( 0.02%) 0.0000 -0.0001 0.0571 -0.0013 -0.0003 0.0000 -0.4869 -0.0075 0.0000 0.7988 0.0124 0.0000 0.3481 0.0054 -0.0003 -0.0072 0.0070 0.0084 0.0067 23. (1.99650) LP ( 1)Cl 8 s( 84.48%)p 0.18( 15.52%)d 0.00( 0.01%) 0.0000 -0.0001 0.9190 0.0111 -0.0001 0.0000 -0.1438 0.0035 -0.0001 -0.1647 0.0074 -0.0001 -0.3275 0.0090 -0.0026 -0.0036 -0.0053 0.0010 -0.0038 24. (1.98105) LP ( 2)Cl 8 s( 0.04%)p99.99( 99.94%)d 0.44( 0.02%) 0.0000 0.0000 0.0202 0.0025 0.0001 0.0000 -0.8036 -0.0134 0.0000 -0.2541 -0.0034 0.0000 0.5375 0.0094 -0.0073 -0.0065 0.0014 -0.0008 0.0092 25. (1.97405) LP ( 3)Cl 8 s( 0.33%)p99.99( 99.65%)d 0.07( 0.02%) 0.0000 -0.0001 0.0571 -0.0013 -0.0003 0.0000 0.4869 0.0075 0.0000 -0.7988 -0.0124 0.0000 0.3481 0.0054 -0.0003 0.0072 -0.0070 0.0084 0.0067 26. (0.00398) RY*( 1) C 1 s( 2.23%)p37.61( 83.97%)d 6.18( 13.80%) 0.0000 -0.0063 0.1487 0.0134 0.0140 0.0514 -0.0241 0.9116 0.0015 0.0727 -0.0532 -0.1011 0.0938 0.2643 0.2151 27. (0.00319) RY*( 2) C 1 s( 0.57%)p99.99( 86.92%)d21.99( 12.51%) 0.0000 0.0021 0.0752 0.0057 0.0025 0.5965 0.0100 -0.0876 0.0062 0.7110 -0.1979 0.1929 -0.1474 -0.0813 0.1430 28. (0.00248) RY*( 3) C 1 s( 10.08%)p 8.21( 82.75%)d 0.71( 7.17%) 0.0000 -0.0055 0.3173 -0.0071 -0.0037 -0.6820 -0.0185 -0.0835 0.0092 0.5957 0.1893 -0.1496 -0.0905 0.0410 0.0604 29. (0.00063) RY*( 4) C 1 s( 28.15%)p 0.31( 8.76%)d 2.24( 63.09%) 0.0000 0.0066 0.5217 0.0960 0.0209 0.1941 0.0097 -0.2216 -0.0140 -0.0110 -0.1298 -0.1666 0.4594 0.4839 -0.3756 30. (0.00046) RY*( 5) C 1 s( 0.29%)p22.22( 6.55%)d99.99( 93.16%) 0.0000 0.0027 0.0468 0.0274 -0.0102 -0.1175 -0.0034 -0.2129 -0.0227 -0.0759 -0.2065 0.1545 0.5417 -0.0386 0.7550 31. (0.00026) RY*( 6) C 1 s( 43.38%)p 0.28( 11.98%)d 1.03( 44.64%) 0.0000 0.0008 0.6576 -0.0364 -0.0046 0.0004 -0.0155 -0.0483 0.0124 -0.3422 -0.3038 0.0554 -0.5437 -0.1201 0.2024 32. (0.00009) RY*( 7) C 1 s( 14.95%)p 0.69( 10.37%)d 4.99( 74.67%) 33. (0.00004) RY*( 8) C 1 s( 7.51%)p 0.83( 6.20%)d11.49( 86.30%) 34. (0.00000) RY*( 9) C 1 s( 0.26%)p 6.35( 1.66%)d99.99( 98.08%) 35. (0.00001) RY*(10) C 1 s( 92.55%)p 0.01( 1.20%)d 0.07( 6.25%) 36. (0.00398) RY*( 1) C 2 s( 2.23%)p37.61( 83.97%)d 6.18( 13.80%) 0.0000 -0.0063 0.1487 0.0134 -0.0140 -0.0514 0.0241 -0.9116 0.0015 0.0727 -0.0532 0.1011 -0.0938 0.2643 0.2151 37. (0.00319) RY*( 2) C 2 s( 0.57%)p99.99( 86.92%)d21.99( 12.51%) 0.0000 0.0021 0.0752 0.0057 -0.0025 -0.5965 -0.0100 0.0876 0.0062 0.7110 -0.1979 -0.1929 0.1474 -0.0813 0.1430 38. (0.00248) RY*( 3) C 2 s( 10.08%)p 8.21( 82.75%)d 0.71( 7.17%) 0.0000 -0.0055 0.3173 -0.0071 0.0037 0.6820 0.0185 0.0835 0.0092 0.5957 0.1893 0.1496 0.0905 0.0410 0.0604 39. (0.00063) RY*( 4) C 2 s( 28.15%)p 0.31( 8.76%)d 2.24( 63.09%) 0.0000 0.0066 0.5217 0.0960 -0.0209 -0.1941 -0.0097 0.2216 -0.0140 -0.0110 -0.1298 0.1666 -0.4594 0.4839 -0.3756 40. (0.00046) RY*( 5) C 2 s( 0.29%)p22.22( 6.55%)d99.99( 93.16%) 0.0000 0.0027 0.0468 0.0274 0.0102 0.1175 0.0034 0.2129 -0.0227 -0.0759 -0.2065 -0.1545 -0.5417 -0.0386 0.7550 41. (0.00026) RY*( 6) C 2 s( 43.38%)p 0.28( 11.98%)d 1.03( 44.64%) 0.0000 0.0008 0.6576 -0.0364 0.0046 -0.0004 0.0155 0.0483 0.0124 -0.3422 -0.3038 -0.0554 0.5437 -0.1201 0.2024 42. (0.00009) RY*( 7) C 2 s( 14.95%)p 0.69( 10.37%)d 4.99( 74.67%) 43. (0.00004) RY*( 8) C 2 s( 7.51%)p 0.83( 6.20%)d11.49( 86.30%) 44. (0.00000) RY*( 9) C 2 s( 0.26%)p 6.35( 1.66%)d99.99( 98.08%) 45. (0.00001) RY*(10) C 2 s( 92.55%)p 0.01( 1.20%)d 0.07( 6.25%) 46. (0.00231) RY*( 1) H 3 s( 99.51%)p 0.00( 0.49%) -0.0045 0.9975 -0.0302 -0.0068 -0.0627 47. (0.00008) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 48. (0.00004) RY*( 3) H 3 s( 0.47%)p99.99( 99.53%) 49. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 50. (0.00188) RY*( 1) H 4 s( 99.38%)p 0.01( 0.62%) -0.0034 0.9969 0.0617 0.0478 0.0074 51. (0.00009) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 52. (0.00005) RY*( 3) H 4 s( 0.53%)p99.99( 99.47%) 53. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 54. (0.00231) RY*( 1) H 5 s( 99.51%)p 0.00( 0.49%) -0.0045 0.9975 0.0302 0.0068 -0.0627 55. (0.00008) RY*( 2) H 5 s( 0.01%)p 1.00( 99.99%) 56. (0.00004) RY*( 3) H 5 s( 0.47%)p99.99( 99.53%) 57. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 58. (0.00188) RY*( 1) H 6 s( 99.38%)p 0.01( 0.62%) -0.0034 0.9969 -0.0617 -0.0478 0.0074 59. (0.00009) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 60. (0.00005) RY*( 3) H 6 s( 0.53%)p99.99( 99.47%) 61. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 62. (0.00212) RY*( 1)Cl 7 s( 0.08%)p99.99( 52.73%)d99.99( 47.20%) 0.0000 0.0000 0.0000 0.0276 0.0016 0.0000 -0.0034 0.5764 0.0000 -0.0019 0.1847 0.0000 0.0003 0.4011 0.3329 -0.2797 0.0356 0.1136 -0.5184 63. (0.00200) RY*( 2)Cl 7 s( 4.26%)p12.40( 52.86%)d10.06( 42.88%) 0.0000 0.0000 0.0048 0.2062 0.0089 0.0000 -0.0095 0.2895 0.0000 -0.0119 -0.6526 0.0000 0.0183 -0.1353 0.0420 -0.2687 0.3169 0.4187 0.2813 64. (0.00077) RY*( 3)Cl 7 s( 37.47%)p 1.13( 42.52%)d 0.53( 20.01%) 0.0000 0.0000 0.0184 0.6101 0.0463 0.0000 -0.0321 -0.3075 0.0000 -0.0469 -0.2658 0.0000 0.0670 0.5022 -0.0954 0.2740 0.1918 -0.1430 -0.2423 65. (0.00005) RY*( 4)Cl 7 s( 2.87%)p 4.73( 13.58%)d29.07( 83.54%) 66. (0.00001) RY*( 5)Cl 7 s( 52.76%)p 0.87( 46.13%)d 0.02( 1.10%) 67. (0.00001) RY*( 6)Cl 7 s( 0.55%)p32.34( 17.67%)d99.99( 81.78%) 68. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 25.71%)d 2.89( 74.29%) 69. (0.00001) RY*( 8)Cl 7 s( 1.70%)p 8.77( 14.92%)d48.98( 83.38%) 70. (0.00000) RY*( 9)Cl 7 s( 97.93%)p 0.01( 0.55%)d 0.02( 1.52%) 71. (0.00001) RY*(10)Cl 7 s( 2.18%)p15.59( 34.01%)d29.25( 63.81%) 72. (0.00212) RY*( 1)Cl 8 s( 0.08%)p99.99( 52.73%)d99.99( 47.20%) 0.0000 0.0000 0.0000 0.0276 0.0016 0.0000 0.0034 -0.5764 0.0000 0.0019 -0.1847 0.0000 0.0003 0.4011 0.3329 0.2797 -0.0356 0.1136 -0.5184 73. (0.00200) RY*( 2)Cl 8 s( 4.26%)p12.40( 52.86%)d10.06( 42.88%) 0.0000 0.0000 0.0048 0.2062 0.0089 0.0000 0.0095 -0.2895 0.0000 0.0119 0.6526 0.0000 0.0183 -0.1353 0.0420 0.2687 -0.3169 0.4187 0.2813 74. (0.00077) RY*( 3)Cl 8 s( 37.47%)p 1.13( 42.52%)d 0.53( 20.01%) 0.0000 0.0000 0.0184 0.6101 0.0463 0.0000 0.0321 0.3075 0.0000 0.0469 0.2658 0.0000 0.0670 0.5022 -0.0954 -0.2740 -0.1918 -0.1430 -0.2423 75. (0.00005) RY*( 4)Cl 8 s( 2.87%)p 4.73( 13.58%)d29.07( 83.54%) 76. (0.00001) RY*( 5)Cl 8 s( 52.76%)p 0.87( 46.13%)d 0.02( 1.10%) 77. (0.00001) RY*( 6)Cl 8 s( 0.55%)p32.34( 17.67%)d99.99( 81.78%) 78. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 25.71%)d 2.89( 74.29%) 79. (0.00001) RY*( 8)Cl 8 s( 1.70%)p 8.77( 14.92%)d48.98( 83.38%) 80. (0.00000) RY*( 9)Cl 8 s( 97.93%)p 0.01( 0.55%)d 0.02( 1.52%) 81. (0.00001) RY*(10)Cl 8 s( 2.18%)p15.59( 34.01%)d29.25( 63.81%) 82. (0.02943) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.85%)p 2.35( 70.11%)d 0.00( 0.05%) -0.0002 -0.5460 0.0182 -0.0015 -0.3440 -0.0039 0.7610 0.0144 0.0578 -0.0029 0.0141 0.0015 -0.0022 0.0121 0.0104 ( 50.00%) -0.7071* C 2 s( 29.85%)p 2.35( 70.11%)d 0.00( 0.05%) -0.0002 -0.5460 0.0182 -0.0015 0.3440 0.0039 -0.7610 -0.0144 0.0578 -0.0029 0.0141 -0.0015 0.0022 0.0121 0.0104 83. (0.01790) BD*( 1) C 1 - H 3 ( 36.22%) 0.6018* C 1 s( 26.39%)p 2.79( 73.56%)d 0.00( 0.05%) 0.0000 0.5136 0.0050 0.0011 -0.8543 0.0037 -0.0125 0.0126 -0.0739 0.0041 0.0009 0.0037 0.0005 0.0190 -0.0113 ( 63.78%) -0.7987* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0054 0.0224 0.0004 0.0019 84. (0.01771) BD*( 1) C 1 - H 4 ( 36.56%) 0.6047* C 1 s( 25.79%)p 2.88( 74.15%)d 0.00( 0.05%) 0.0001 -0.5078 -0.0055 -0.0012 -0.2372 0.0120 -0.4167 -0.0077 -0.7151 0.0051 -0.0055 -0.0111 -0.0154 0.0025 -0.0123 ( 63.44%) -0.7965* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0045 0.0053 0.0115 0.0187 85. (0.02153) BD*( 1) C 1 -Cl 7 ( 55.36%) 0.7441* C 1 s( 18.01%)p 4.54( 81.81%)d 0.01( 0.17%) -0.0001 -0.4243 -0.0060 0.0054 -0.3074 0.0097 -0.4951 -0.0121 0.6916 -0.0046 -0.0133 0.0190 0.0303 0.0073 -0.0151 ( 44.64%) -0.6681*Cl 7 s( 15.35%)p 5.49( 84.21%)d 0.03( 0.44%) 0.0000 -0.0001 -0.3888 0.0484 -0.0004 0.0000 0.3082 -0.0191 0.0000 0.5166 -0.0293 0.0000 -0.6908 0.0425 -0.0212 0.0283 0.0491 0.0125 -0.0234 86. (0.01790) BD*( 1) C 2 - H 5 ( 36.22%) 0.6018* C 2 s( 26.39%)p 2.79( 73.56%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0050 -0.0011 -0.8543 0.0037 -0.0125 0.0126 0.0739 -0.0041 -0.0009 0.0037 0.0005 -0.0190 0.0113 ( 63.78%) -0.7987* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0054 0.0224 0.0004 -0.0019 87. (0.01771) BD*( 1) C 2 - H 6 ( 36.56%) 0.6047* C 2 s( 25.79%)p 2.88( 74.15%)d 0.00( 0.05%) 0.0001 -0.5078 -0.0055 -0.0012 0.2372 -0.0120 0.4167 0.0077 -0.7151 0.0051 -0.0055 0.0111 0.0154 0.0025 -0.0123 ( 63.44%) -0.7965* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0045 -0.0053 -0.0115 0.0187 88. (0.02153) BD*( 1) C 2 -Cl 8 ( 55.36%) 0.7441* C 2 s( 18.01%)p 4.54( 81.81%)d 0.01( 0.17%) -0.0001 -0.4243 -0.0060 0.0054 0.3074 -0.0097 0.4951 0.0121 0.6916 -0.0046 -0.0133 -0.0190 -0.0303 0.0073 -0.0151 ( 44.64%) -0.6681*Cl 8 s( 15.35%)p 5.49( 84.21%)d 0.03( 0.44%) 0.0000 -0.0001 -0.3888 0.0484 -0.0004 0.0000 -0.3082 0.0191 0.0000 -0.5166 0.0293 0.0000 -0.6908 0.0425 -0.0212 -0.0283 -0.0491 0.0125 -0.0234 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 90.0 293.1 93.7 294.2 3.8 93.7 114.2 3.8 2. BD ( 1) C 1 - H 3 93.8 181.6 94.7 180.0 1.9 -- -- -- 3. BD ( 1) C 1 - H 4 32.5 60.5 34.1 62.0 1.8 -- -- -- 5. BD ( 1) C 2 - H 5 93.8 1.6 94.7 0.0 1.9 -- -- -- 6. BD ( 1) C 2 - H 6 32.5 240.5 34.1 242.0 1.8 -- -- -- 21. LP ( 2)Cl 7 -- -- 57.4 17.5 -- -- -- -- 22. LP ( 3)Cl 7 -- -- 69.6 121.4 -- -- -- -- 24. LP ( 2)Cl 8 -- -- 57.4 197.5 -- -- -- -- 25. LP ( 3)Cl 8 -- -- 69.6 301.4 -- -- -- -- 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 / 63. RY*( 2)Cl 7 0.63 1.32 0.026 1. BD ( 1) C 1 - C 2 / 73. RY*( 2)Cl 8 0.63 1.32 0.026 1. BD ( 1) C 1 - C 2 / 83. BD*( 1) C 1 - H 3 0.61 1.12 0.024 1. BD ( 1) C 1 - C 2 / 84. BD*( 1) C 1 - H 4 0.51 1.11 0.021 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 2 - H 5 0.61 1.12 0.024 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 2 - H 6 0.51 1.11 0.021 2. BD ( 1) C 1 - H 3 / 36. RY*( 1) C 2 0.56 1.31 0.024 2. BD ( 1) C 1 - H 3 / 62. RY*( 1)Cl 7 0.67 1.20 0.025 2. BD ( 1) C 1 - H 3 / 85. BD*( 1) C 1 -Cl 7 0.58 0.65 0.017 2. BD ( 1) C 1 - H 3 / 86. BD*( 1) C 2 - H 5 2.54 0.99 0.045 3. BD ( 1) C 1 - H 4 / 62. RY*( 1)Cl 7 0.64 1.20 0.025 3. BD ( 1) C 1 - H 4 / 85. BD*( 1) C 1 -Cl 7 0.57 0.65 0.017 3. BD ( 1) C 1 - H 4 / 88. BD*( 1) C 2 -Cl 8 5.47 0.65 0.053 4. BD ( 1) C 1 -Cl 7 / 37. RY*( 2) C 2 0.87 1.45 0.032 4. BD ( 1) C 1 -Cl 7 / 87. BD*( 1) C 2 - H 6 1.69 1.09 0.039 5. BD ( 1) C 2 - H 5 / 26. RY*( 1) C 1 0.56 1.31 0.024 5. BD ( 1) C 2 - H 5 / 72. RY*( 1)Cl 8 0.67 1.20 0.025 5. BD ( 1) C 2 - H 5 / 83. BD*( 1) C 1 - H 3 2.54 0.99 0.045 5. BD ( 1) C 2 - H 5 / 88. BD*( 1) C 2 -Cl 8 0.58 0.65 0.017 6. BD ( 1) C 2 - H 6 / 72. RY*( 1)Cl 8 0.64 1.20 0.025 6. BD ( 1) C 2 - H 6 / 85. BD*( 1) C 1 -Cl 7 5.47 0.65 0.053 6. BD ( 1) C 2 - H 6 / 88. BD*( 1) C 2 -Cl 8 0.57 0.65 0.017 7. BD ( 1) C 2 -Cl 8 / 27. RY*( 2) C 1 0.87 1.45 0.032 7. BD ( 1) C 2 -Cl 8 / 84. BD*( 1) C 1 - H 4 1.69 1.09 0.039 8. CR ( 1) C 1 / 36. RY*( 1) C 2 1.42 10.91 0.111 8. CR ( 1) C 1 / 46. RY*( 1) H 3 0.54 10.75 0.068 8. CR ( 1) C 1 / 85. BD*( 1) C 1 -Cl 7 2.04 10.25 0.130 9. CR ( 1) C 2 / 26. RY*( 1) C 1 1.42 10.91 0.111 9. CR ( 1) C 2 / 54. RY*( 1) H 5 0.54 10.75 0.068 9. CR ( 1) C 2 / 88. BD*( 1) C 2 -Cl 8 2.04 10.25 0.130 11. CR ( 2)Cl 7 / 28. RY*( 3) C 1 0.75 11.22 0.082 16. CR ( 2)Cl 8 / 38. RY*( 3) C 2 0.75 11.22 0.082 20. LP ( 1)Cl 7 / 28. RY*( 3) C 1 1.27 1.71 0.042 21. LP ( 2)Cl 7 / 27. RY*( 2) C 1 0.67 1.11 0.024 21. LP ( 2)Cl 7 / 83. BD*( 1) C 1 - H 3 2.93 0.76 0.042 21. LP ( 2)Cl 7 / 84. BD*( 1) C 1 - H 4 2.47 0.75 0.038 22. LP ( 3)Cl 7 / 26. RY*( 1) C 1 0.68 1.07 0.024 22. LP ( 3)Cl 7 / 82. BD*( 1) C 1 - C 2 4.40 0.66 0.048 22. LP ( 3)Cl 7 / 83. BD*( 1) C 1 - H 3 0.60 0.76 0.019 22. LP ( 3)Cl 7 / 84. BD*( 1) C 1 - H 4 0.90 0.75 0.023 22. LP ( 3)Cl 7 / 87. BD*( 1) C 2 - H 6 0.78 0.75 0.022 23. LP ( 1)Cl 8 / 38. RY*( 3) C 2 1.27 1.71 0.042 24. LP ( 2)Cl 8 / 37. RY*( 2) C 2 0.67 1.11 0.024 24. LP ( 2)Cl 8 / 86. BD*( 1) C 2 - H 5 2.93 0.76 0.042 24. LP ( 2)Cl 8 / 87. BD*( 1) C 2 - H 6 2.47 0.75 0.038 25. LP ( 3)Cl 8 / 36. RY*( 1) C 2 0.68 1.07 0.024 25. LP ( 3)Cl 8 / 82. BD*( 1) C 1 - C 2 4.40 0.66 0.048 25. LP ( 3)Cl 8 / 84. BD*( 1) C 1 - H 4 0.78 0.75 0.022 25. LP ( 3)Cl 8 / 86. BD*( 1) C 2 - H 5 0.60 0.76 0.019 25. LP ( 3)Cl 8 / 87. BD*( 1) C 2 - H 6 0.90 0.75 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4Cl2) 1. BD ( 1) C 1 - C 2 1.99519 -0.67736 63(v),73(v),83(g),86(g) 84(g),87(g) 2. BD ( 1) C 1 - H 3 1.98825 -0.55085 86(v),62(v),85(g),36(v) 3. BD ( 1) C 1 - H 4 1.97814 -0.55129 88(v),62(v),85(g) 4. BD ( 1) C 1 -Cl 7 1.99307 -0.66115 87(v),37(v) 5. BD ( 1) C 2 - H 5 1.98825 -0.55085 83(v),72(v),88(g),26(v) 6. BD ( 1) C 2 - H 6 1.97814 -0.55129 85(v),72(v),88(g) 7. BD ( 1) C 2 -Cl 8 1.99307 -0.66115 84(v),27(v) 8. CR ( 1) C 1 1.99911 -10.15132 85(g),36(v),46(v) 9. CR ( 1) C 2 1.99911 -10.15132 88(g),26(v),54(v) 10. CR ( 1)Cl 7 2.00000 -100.31005 11. CR ( 2)Cl 7 1.99984 -10.41714 28(v) 12. CR ( 3)Cl 7 1.99999 -7.20933 13. CR ( 4)Cl 7 1.99998 -7.21113 14. CR ( 5)Cl 7 1.99996 -7.21308 15. CR ( 1)Cl 8 2.00000 -100.31005 16. CR ( 2)Cl 8 1.99984 -10.41714 38(v) 17. CR ( 3)Cl 8 1.99999 -7.20933 18. CR ( 4)Cl 8 1.99998 -7.21113 19. CR ( 5)Cl 8 1.99996 -7.21308 20. LP ( 1)Cl 7 1.99650 -0.90474 28(v) 21. LP ( 2)Cl 7 1.98105 -0.31493 83(v),84(v),27(v) 22. LP ( 3)Cl 7 1.97405 -0.31665 82(v),84(v),87(r),26(v) 83(v) 23. LP ( 1)Cl 8 1.99650 -0.90474 38(v) 24. LP ( 2)Cl 8 1.98105 -0.31493 86(v),87(v),37(v) 25. LP ( 3)Cl 8 1.97405 -0.31665 82(v),87(v),84(r),36(v) 86(v) 26. RY*( 1) C 1 0.00398 0.75799 27. RY*( 2) C 1 0.00319 0.79039 28. RY*( 3) C 1 0.00248 0.80500 29. RY*( 4) C 1 0.00063 1.74317 30. RY*( 5) C 1 0.00046 2.20080 31. RY*( 6) C 1 0.00026 1.47200 32. RY*( 7) C 1 0.00009 2.02156 33. RY*( 8) C 1 0.00004 1.89019 34. RY*( 9) C 1 0.00000 2.18995 35. RY*( 10) C 1 0.00001 4.02228 36. RY*( 1) C 2 0.00398 0.75799 37. RY*( 2) C 2 0.00319 0.79039 38. RY*( 3) C 2 0.00248 0.80500 39. RY*( 4) C 2 0.00063 1.74317 40. RY*( 5) C 2 0.00046 2.20080 41. RY*( 6) C 2 0.00026 1.47200 42. RY*( 7) C 2 0.00009 2.02156 43. RY*( 8) C 2 0.00004 1.89019 44. RY*( 9) C 2 0.00000 2.18995 45. RY*( 10) C 2 0.00001 4.02228 46. RY*( 1) H 3 0.00231 0.59416 47. RY*( 2) H 3 0.00008 2.29538 48. RY*( 3) H 3 0.00004 2.34232 49. RY*( 4) H 3 0.00001 2.89186 50. RY*( 1) H 4 0.00188 0.59409 51. RY*( 2) H 4 0.00009 2.27798 52. RY*( 3) H 4 0.00005 2.31372 53. RY*( 4) H 4 0.00001 2.91752 54. RY*( 1) H 5 0.00231 0.59416 55. RY*( 2) H 5 0.00008 2.29538 56. RY*( 3) H 5 0.00004 2.34232 57. RY*( 4) H 5 0.00001 2.89186 58. RY*( 1) H 6 0.00188 0.59409 59. RY*( 2) H 6 0.00009 2.27798 60. RY*( 3) H 6 0.00005 2.31372 61. RY*( 4) H 6 0.00001 2.91752 62. RY*( 1)Cl 7 0.00212 0.64688 63. RY*( 2)Cl 7 0.00200 0.63818 64. RY*( 3)Cl 7 0.00077 0.54048 65. RY*( 4)Cl 7 0.00005 1.09181 66. RY*( 5)Cl 7 0.00001 0.45364 67. RY*( 6)Cl 7 0.00001 0.86414 68. RY*( 7)Cl 7 0.00001 0.85201 69. RY*( 8)Cl 7 0.00001 0.90766 70. RY*( 9)Cl 7 0.00000 4.16718 71. RY*( 10)Cl 7 0.00001 0.87525 72. RY*( 1)Cl 8 0.00212 0.64688 73. RY*( 2)Cl 8 0.00200 0.63818 74. RY*( 3)Cl 8 0.00077 0.54048 75. RY*( 4)Cl 8 0.00005 1.09181 76. RY*( 5)Cl 8 0.00001 0.45364 77. RY*( 6)Cl 8 0.00001 0.86414 78. RY*( 7)Cl 8 0.00001 0.85201 79. RY*( 8)Cl 8 0.00001 0.90766 80. RY*( 9)Cl 8 0.00000 4.16718 81. RY*( 10)Cl 8 0.00001 0.87525 82. BD*( 1) C 1 - C 2 0.02943 0.33967 83. BD*( 1) C 1 - H 3 0.01790 0.44380 84. BD*( 1) C 1 - H 4 0.01771 0.43164 85. BD*( 1) C 1 -Cl 7 0.02153 0.09617 86. BD*( 1) C 2 - H 5 0.01790 0.44380 87. BD*( 1) C 2 - H 6 0.01771 0.43164 88. BD*( 1) C 2 -Cl 8 0.02153 0.09617 ------------------------------- Total Lewis 49.81505 ( 99.6301%) Valence non-Lewis 0.14369 ( 0.2874%) Rydberg non-Lewis 0.04126 ( 0.0825%) ------------------------------- Total unit 1 50.00000 (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 --- -4.0480 -0.0068 -0.0062 -0.0042 6.1978 17.4667 Low frequencies --- 113.0682 260.0976 408.7754 Diagonal vibrational polarizability: 0.5262077 4.3639107 4.8221471 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 B Frequencies -- 113.0679 260.0972 408.7752 Red. masses -- 7.9958 2.4465 3.0801 Frc consts -- 0.0602 0.0975 0.3032 IR Inten -- 1.0447 1.0202 9.5052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.20 0.16 0.08 0.06 -0.07 0.20 0.14 2 6 0.09 0.03 -0.20 -0.16 -0.08 0.06 -0.07 0.20 -0.14 3 1 -0.07 -0.16 -0.43 0.13 0.32 0.33 -0.09 0.42 0.39 4 1 -0.35 -0.11 -0.08 0.48 -0.01 0.01 0.26 0.09 0.11 5 1 0.07 0.16 -0.43 -0.13 -0.32 0.33 -0.09 0.42 -0.39 6 1 0.35 0.11 -0.08 -0.48 0.01 0.01 0.26 0.09 -0.11 7 17 0.07 0.27 0.08 -0.03 0.09 -0.03 0.02 -0.08 0.04 8 17 -0.07 -0.27 0.08 0.03 -0.09 -0.03 0.02 -0.08 -0.04 4 5 6 A B B Frequencies -- 653.7138 677.7784 898.2968 Red. masses -- 5.1598 3.6225 1.7221 Frc consts -- 1.2991 0.9805 0.8188 IR Inten -- 21.6682 30.7064 19.7169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.32 0.15 0.17 -0.16 -0.03 -0.03 -0.17 2 6 0.14 0.00 0.32 0.15 0.17 0.16 -0.03 -0.03 0.17 3 1 -0.11 -0.17 -0.01 0.17 -0.20 -0.37 -0.06 0.30 0.26 4 1 -0.41 0.30 0.24 -0.31 0.31 -0.08 0.44 0.00 -0.33 5 1 0.11 0.17 -0.01 0.17 -0.20 0.37 -0.06 0.30 -0.26 6 1 0.41 -0.30 0.24 -0.31 0.31 0.08 0.44 0.00 0.33 7 17 0.05 0.08 -0.12 -0.05 -0.06 0.08 0.00 0.00 0.03 8 17 -0.05 -0.08 -0.12 -0.05 -0.06 -0.08 0.00 0.00 -0.03 7 8 9 A A B Frequencies -- 955.0888 1050.1285 1169.6016 Red. masses -- 1.7265 2.3957 1.0361 Frc consts -- 0.9279 1.5566 0.8351 IR Inten -- 13.2943 0.8366 0.9756 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.15 0.00 0.17 -0.18 0.05 0.03 -0.01 -0.01 2 6 -0.09 -0.15 0.00 -0.17 0.18 0.05 0.03 -0.01 0.01 3 1 0.12 0.13 -0.47 0.20 -0.23 -0.32 0.05 0.49 -0.35 4 1 -0.38 0.23 0.11 -0.17 -0.37 0.27 -0.01 -0.32 0.18 5 1 -0.12 -0.13 -0.47 -0.20 0.23 -0.32 0.05 0.49 0.35 6 1 0.38 -0.23 0.11 0.17 0.37 0.27 -0.01 -0.32 -0.18 7 17 -0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 8 17 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 10 11 12 A B A Frequencies -- 1236.4219 1328.3673 1353.1277 Red. masses -- 1.1548 1.2122 1.2487 Frc consts -- 1.0401 1.2603 1.3471 IR Inten -- 1.1397 47.9867 24.1447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.01 -0.06 0.07 -0.03 -0.10 0.03 2 6 0.06 -0.06 0.00 0.01 -0.06 -0.07 0.03 0.10 0.03 3 1 -0.06 0.27 -0.02 0.02 0.27 -0.24 -0.02 0.59 -0.30 4 1 -0.03 -0.55 0.34 0.00 0.53 -0.27 0.10 0.13 -0.15 5 1 0.06 -0.27 -0.02 0.02 0.27 0.24 0.02 -0.59 -0.30 6 1 0.03 0.55 0.34 0.00 0.53 0.27 -0.10 -0.13 -0.15 7 17 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 8 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 13 14 15 B A B Frequencies -- 1479.7537 1484.0162 3088.9775 Red. masses -- 1.0822 1.1011 1.0596 Frc consts -- 1.3962 1.4288 5.9570 IR Inten -- 10.4155 0.2654 3.1501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.04 -0.04 -0.04 0.01 -0.02 -0.04 2 6 -0.04 0.03 -0.03 -0.04 0.04 -0.04 0.01 -0.02 0.04 3 1 0.01 -0.27 -0.41 -0.01 0.26 0.43 -0.35 -0.01 -0.04 4 1 0.49 -0.09 -0.09 -0.48 0.09 0.06 0.18 0.29 0.51 5 1 0.01 -0.27 0.41 0.01 -0.26 0.43 -0.35 -0.01 0.04 6 1 0.49 -0.09 0.09 0.48 -0.09 0.06 0.18 0.29 -0.51 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A B Frequencies -- 3096.9389 3156.8236 3169.2277 Red. masses -- 1.0602 1.1090 1.1071 Frc consts -- 5.9908 6.5114 6.5514 IR Inten -- 21.4030 0.6737 5.5948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.06 -0.02 -0.03 -0.06 -0.01 -0.03 2 6 0.02 -0.02 0.04 0.06 0.02 -0.03 -0.06 -0.01 0.03 3 1 0.41 0.01 0.04 0.57 0.01 0.04 0.62 0.01 0.05 4 1 -0.16 -0.28 -0.48 0.11 0.20 0.34 0.09 0.17 0.28 5 1 -0.41 -0.01 0.04 -0.57 -0.01 0.04 0.62 0.01 -0.05 6 1 0.16 0.28 -0.48 -0.11 -0.20 0.34 0.09 0.17 -0.28 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 97.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 180.75627 838.97258 960.57389 X 0.13400 0.00000 0.99098 Y 0.99098 0.00000 -0.13400 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.47917 0.10324 0.09017 Rotational constants (GHZ): 9.98439 2.15113 1.87882 Zero-point vibrational energy 153003.6 (Joules/Mol) 36.56874 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.68 374.22 588.14 940.55 975.17 (Kelvin) 1292.45 1374.16 1510.90 1682.79 1778.93 1911.22 1946.85 2129.03 2135.17 4444.34 4455.80 4541.96 4559.81 Zero-point correction= 0.058276 (Hartree/Particle) Thermal correction to Energy= 0.063038 Thermal correction to Enthalpy= 0.063982 Thermal correction to Gibbs Free Energy= 0.029892 Sum of electronic and zero-point Energies= -998.963309 Sum of electronic and thermal Energies= -998.958547 Sum of electronic and thermal Enthalpies= -998.957602 Sum of electronic and thermal Free Energies= -998.991693 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.557 14.973 71.749 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.657 Rotational 0.889 2.981 25.102 Vibrational 37.779 9.012 6.990 Vibration 1 0.607 1.939 3.216 Vibration 2 0.668 1.746 1.661 Vibration 3 0.773 1.451 0.931 Q Log10(Q) Ln(Q) Total Bot 0.178145D-13 -13.749226 -31.658763 Total V=0 0.113713D+14 13.055811 30.062116 Vib (Bot) 0.684200D-26 -26.164817 -60.246717 Vib (Bot) 1 0.181021D+01 0.257728 0.593442 Vib (Bot) 2 0.746730D+00 -0.126836 -0.292051 Vib (Bot) 3 0.433207D+00 -0.363305 -0.836540 Vib (V=0) 0.436737D+01 0.640220 1.474162 Vib (V=0) 1 0.237799D+01 0.376210 0.866256 Vib (V=0) 2 0.139867D+01 0.145715 0.335521 Vib (V=0) 3 0.116156D+01 0.065043 0.149768 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381143D+08 7.581088 17.456101 Rotational 0.683128D+05 4.834502 11.131853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021787 0.000018951 -0.000001580 2 6 -0.000021787 -0.000018951 -0.000001580 3 1 0.000040378 -0.000019904 0.000001289 4 1 -0.000025985 0.000001585 0.000003404 5 1 -0.000040378 0.000019904 0.000001289 6 1 0.000025985 -0.000001585 0.000003404 7 17 -0.000006106 -0.000014281 -0.000003113 8 17 0.000006106 0.000014281 -0.000003113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040378 RMS 0.000017806 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 --- 0.00357 0.02182 0.02254 0.05570 0.06106 Eigenvalues --- 0.06683 0.07510 0.09535 0.12269 0.13748 Eigenvalues --- 0.14805 0.21987 0.33381 0.48128 0.63156 Eigenvalues --- 0.77121 0.79738 0.90415 Angle between quadratic step and forces= 68.30 degrees. ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 7. TrRot= 0.000000 0.000000 0.000171 -0.000089 0.000000 -0.000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.56288 0.00002 0.00000 -0.00020 0.00004 -0.56284 Y1 1.31650 0.00002 0.00000 -0.00010 0.00000 1.31650 Z1 1.69008 0.00000 0.00000 -0.00007 0.00010 1.69018 X2 0.56288 -0.00002 0.00000 0.00020 -0.00004 0.56284 Y2 -1.31650 -0.00002 0.00000 0.00010 0.00000 -1.31650 Z2 1.69008 0.00000 0.00000 -0.00007 0.00010 1.69018 X3 -2.61810 0.00004 0.00000 0.00000 0.00022 -2.61788 Y3 1.25899 -0.00002 0.00000 -0.00089 -0.00042 1.25857 Z3 1.55477 0.00000 0.00000 -0.00112 -0.00095 1.55383 X4 -0.01791 -0.00003 0.00000 -0.00163 -0.00123 -0.01914 Y4 2.28160 0.00000 0.00000 0.00009 0.00009 2.28169 Z4 3.43259 0.00000 0.00000 0.00025 0.00042 3.43302 X5 2.61810 -0.00004 0.00000 0.00000 -0.00022 2.61788 Y5 -1.25899 0.00002 0.00000 0.00089 0.00042 -1.25857 Z5 1.55477 0.00000 0.00000 -0.00112 -0.00095 1.55383 X6 0.01791 0.00003 0.00000 0.00163 0.00123 0.01914 Y6 -2.28160 0.00000 0.00000 -0.00009 -0.00009 -2.28169 Z6 3.43259 0.00000 0.00000 0.00025 0.00042 3.43302 X7 0.56288 -0.00001 0.00000 0.00048 0.00106 0.56394 Y7 3.25306 -0.00001 0.00000 -0.00015 -0.00025 3.25281 Z7 -0.88987 0.00000 0.00000 0.00025 0.00042 -0.88945 X8 -0.56288 0.00001 0.00000 -0.00048 -0.00106 -0.56394 Y8 -3.25306 0.00001 0.00000 0.00015 0.00025 -3.25281 Z8 -0.88987 0.00000 0.00000 0.00025 0.00042 -0.88945 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-3.989506D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RB3LYP|6-31G(d,p)|C2H4Cl2|WL4015|0 3-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||CH3ClCH3Cl gauche frequencies and MOs||0,1|C,-0.297861,0.696664,0.89 4353|C,0.297861,-0.696664,0.894353|H,-1.385437,0.666228,0.82275|H,-0.0 09477,1.207372,1.816449|H,1.385437,-0.666228,0.82275|H,0.009477,-1.207 372,1.816449|Cl,0.297861,1.721446,-0.470901|Cl,-0.297861,-1.721446,-0. 470901||Version=EM64W-G09RevD.01|State=1-A|HF=-999.0215846|RMSD=3.909e -009|RMSF=1.781e-005|ZeroPoint=0.058276|Thermal=0.0630379|Dipole=0.,0. ,1.1516376|DipoleDeriv=0.1754247,0.1103523,-0.1589762,0.1098181,0.4262 651,-0.3240466,-0.1593231,-0.4666623,0.4140124,0.1754247,0.1103523,0.1 589762,0.1098181,0.4262651,0.3240466,0.1593231,0.4666623,0.4140124,-0. 0545275,-0.0136927,0.0340559,-0.0423098,0.0122917,0.0615424,0.0275001, 0.0839584,0.0163993,0.0718002,-0.017429,-0.00082,-0.0320327,-0.0573327 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85,-0.08997756,0.00302589,0.00987956,-0.01341668,0.00381927,0.00767958 ,-0.00918990,0.01387826,0.02252044,-0.02170032,-0.00025300,-0.00075429 ,0.00064721,-0.00101015,0.00175067,0.00223074,-0.04585506,-0.07644522, 0.12837627,0.00372313,0.00113002,0.00358676,-0.04840047,-0.01732591,-0 .02509373,0.00131529,-0.00045983,0.00082474,0.00068831,0.00164535,0.00 043511,-0.00318101,-0.01629343,-0.02461056,0.00186908,0.00007163,-0.00 111025,0.00020231,-0.00038949,0.00011287,0.04378336,-0.01170850,-0.019 72757,-0.03034918,-0.01845089,-0.05653862,-0.03576600,-0.00069144,0.00 184467,0.00089384,0.00245094,-0.00538546,0.00136095,-0.00345600,-0.005 68955,-0.00992465,0.00062371,0.00150772,-0.00201559,-0.00038949,-0.000 27529,-0.00064459,0.03162166,0.08426409,-0.00302589,-0.00987956,-0.013 41668,-0.02628192,-0.03601385,-0.08997756,0.00025300,0.00075429,0.0006 4721,0.00101015,-0.00175067,0.00223074,-0.00381927,-0.00767958,-0.0091 8990,-0.01387826,-0.02252044,-0.02170032,-0.00011287,0.00064459,0.0030 3024,0.04585506,0.07644522,0.12837627||-0.00002179,-0.00001895,0.00000 158,0.00002179,0.00001895,0.00000158,-0.00004038,0.00001990,-0.0000012 9,0.00002599,-0.00000158,-0.00000340,0.00004038,-0.00001990,-0.0000012 9,-0.00002599,0.00000158,-0.00000340,0.00000611,0.00001428,0.00000311, -0.00000611,-0.00001428,0.00000311|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:07:17 2018.