Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/30241/Gau-16989.inp -scrdir=/home/scan-user-1/run/30241/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 16990. 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 1-Nov-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4703276.cx1/rwf %NoSave %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- # freq mp2/6-311g(d,p) 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=4,6=6,7=101,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=3/1,7; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- trans-PF2Cl3freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0 0. 0. 0. F 0 X1 0. 1.61869 F 0 X2 Y1 -1.61869 Cl 0 X3 Y2 Z1 Cl 0 X4 Y3 Z2 Cl 0 X5 Y4 Z3 Variables: X1 0. X2 0. X3 0. X4 1.74667 X5 -1.74667 Y1 0. Y2 2.01688 Y3 -1.00844 Y4 -1.00844 Z1 0. Z2 0. Z3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0 calculate D2E/DX2 analytically ! ! X2 0.0 calculate D2E/DX2 analytically ! ! X3 0.0 calculate D2E/DX2 analytically ! ! X4 1.7467 calculate D2E/DX2 analytically ! ! X5 -1.7467 calculate D2E/DX2 analytically ! ! Y1 0.0 calculate D2E/DX2 analytically ! ! Y2 2.0169 calculate D2E/DX2 analytically ! ! Y3 -1.0084 calculate D2E/DX2 analytically ! ! Y4 -1.0084 calculate D2E/DX2 analytically ! ! Z1 0.0 calculate D2E/DX2 analytically ! ! Z2 0.0 calculate D2E/DX2 analytically ! ! Z3 0.0 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 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.618694 3 9 0 0.000000 0.000000 -1.618694 4 17 0 0.000000 2.016879 0.000000 5 17 0 1.746669 -1.008440 0.000000 6 17 0 -1.746669 -1.008440 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.618694 0.000000 3 F 1.618694 3.237388 0.000000 4 Cl 2.016879 2.586111 2.586111 0.000000 5 Cl 2.016880 2.586112 2.586112 3.493338 0.000000 6 Cl 2.016880 2.586112 2.586112 3.493338 3.493338 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.618694 3 9 0 0.000000 0.000000 -1.618694 4 17 0 0.000000 2.016879 0.000000 5 17 0 1.746669 -1.008440 0.000000 6 17 0 -1.746669 -1.008440 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6150028 1.6150028 1.1842811 Standard basis: 6-311G(d,p) (5D, 7F) There are 58 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 257 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 621.4022303454 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 58 14 36 32 NBsUse= 140 1.00D-06 NBFU= 58 14 36 32 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 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 (E') (E') (A1') (A1') (A2") (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (E") (E") (A2') Virtual (A1') (E') (E') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (A1") (E") (E") (A2") (A1') (E") (E") (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (A2") (A2') (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (A2") (A1') (E") (E") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (E') (E') (A2") (E") (E") (A2') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=59255862. SCF Done: E(RHF) = -1918.23596592 A.U. after 11 cycles Convg = 0.7201D-08 -V/T = 1.9999 ExpMin= 6.85D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 23 140 NBasis= 140 NAE= 42 NBE= 42 NFC= 22 NFV= 0 NROrb= 118 NOA= 20 NOB= 20 NVA= 98 NVB= 98 Disk-based method using ON**2 memory for 20 occupieds at a time. Permanent disk used for amplitudes= 21033789 words. Estimated scratch disk usage= 63076440 words. Actual scratch disk usage= 56797272 words. JobTyp=1 Pass 1: I= 23 to 42 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3710835030D-01 E2= -0.1294967398D+00 alpha-beta T2 = 0.1933198170D+00 E2= -0.6874606203D+00 beta-beta T2 = 0.3710835030D-01 E2= -0.1294967398D+00 ANorm= 0.1125849243D+01 E2 = -0.9464540999D+00 EUMP2 = -0.19191824200176D+04 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=58404743. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5. 18 vectors produced by pass 0 Test12= 1.96D-14 4.76D-09 XBig12= 1.37D+01 1.52D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.96D-14 4.76D-09 XBig12= 7.05D-01 1.77D-01. 18 vectors produced by pass 2 Test12= 1.96D-14 4.76D-09 XBig12= 2.55D-02 5.24D-02. 18 vectors produced by pass 3 Test12= 1.96D-14 4.76D-09 XBig12= 1.15D-03 9.37D-03. 18 vectors produced by pass 4 Test12= 1.96D-14 4.76D-09 XBig12= 2.52D-05 1.06D-03. 18 vectors produced by pass 5 Test12= 1.96D-14 4.76D-09 XBig12= 3.37D-07 1.29D-04. 18 vectors produced by pass 6 Test12= 1.96D-14 4.76D-09 XBig12= 4.44D-09 1.67D-05. 14 vectors produced by pass 7 Test12= 1.96D-14 4.76D-09 XBig12= 3.46D-11 1.17D-06. 5 vectors produced by pass 8 Test12= 1.96D-14 4.76D-09 XBig12= 2.24D-13 9.42D-08. 2 vectors produced by pass 9 Test12= 1.96D-14 4.76D-09 XBig12= 1.93D-15 8.32D-09. Inverted reduced A of dimension 147 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. MDV= 917504000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 33882912 In DefCFB: NBatch= 1 ICI= 42 ICA= 98 LFMax= 49 Large arrays: LIAPS= 336524160 LIARS= 113576904 words. Semi-Direct transformation. ModeAB= 4 MOrb= 42 LenV= 916934508 LASXX= 44512104 LTotXX= 44512104 LenRXX= 90332886 LTotAB= 45820782 MaxLAS= 31710840 LenRXY= 0 NonZer= 134844990 LenScr= 203061248 LnRSAI= 31710840 LnScr1= 48346112 LExtra= 0 Total= 373451086 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 42. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3710835030D-01 E2= -0.1294967398D+00 alpha-beta T2 = 0.1933198170D+00 E2= -0.6874606203D+00 beta-beta T2 = 0.3710835030D-01 E2= -0.1294967398D+00 ANorm= 0.1592191268D+01 E2 = -0.9464540999D+00 EUMP2 = -0.19191824200176D+04 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=7.70D-02 LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=1.52D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.96D-04 Max=5.78D-03 LinEq1: Iter= 3 NonCon= 1 RMS=8.82D-05 Max=1.33D-03 LinEq1: Iter= 4 NonCon= 1 RMS=2.38D-05 Max=5.63D-04 LinEq1: Iter= 5 NonCon= 1 RMS=7.23D-06 Max=1.28D-04 LinEq1: Iter= 6 NonCon= 1 RMS=2.29D-06 Max=7.28D-05 LinEq1: Iter= 7 NonCon= 1 RMS=4.52D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.51D-08 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.70D-09 Max=2.43D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.02D-10 Max=5.10D-09 LinEq1: Iter= 12 NonCon= 1 RMS=4.70D-11 Max=1.00D-09 LinEq1: Iter= 13 NonCon= 0 RMS=5.20D-12 Max=7.57D-11 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. R2 and R3 integrals will be kept in memory, NReq= 116753280. DD1Dir will call FoFMem 1 times, MxPair= 1806 NAB= 903 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (E") (E") (A2') Virtual (A1') (E') (E') (A2") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A1") (A1') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (A2") (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A2") (A1') (E") (E") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (A1') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -104.89298-104.89298-104.89298 -80.24427 -26.32754 Alpha occ. eigenvalues -- -26.32753 -10.61972 -10.61972 -10.61970 -8.08803 Alpha occ. eigenvalues -- -8.08803 -8.08803 -8.08464 -8.08464 -8.08464 Alpha occ. eigenvalues -- -8.08430 -8.08430 -8.08430 -7.75843 -5.65641 Alpha occ. eigenvalues -- -5.65621 -5.65621 -1.65963 -1.64362 -1.20547 Alpha occ. eigenvalues -- -1.16303 -1.16303 -0.89404 -0.79536 -0.74992 Alpha occ. eigenvalues -- -0.74992 -0.72474 -0.72474 -0.61181 -0.59590 Alpha occ. eigenvalues -- -0.59590 -0.53496 -0.53496 -0.51986 -0.50503 Alpha occ. eigenvalues -- -0.50503 -0.50252 Alpha virt. eigenvalues -- 0.06205 0.12963 0.12963 0.24025 0.24357 Alpha virt. eigenvalues -- 0.24357 0.34913 0.34913 0.36609 0.38798 Alpha virt. eigenvalues -- 0.43065 0.43065 0.43939 0.43939 0.47298 Alpha virt. eigenvalues -- 0.50874 0.52763 0.68044 0.68044 0.78053 Alpha virt. eigenvalues -- 0.78053 0.95574 0.99534 0.99534 1.07389 Alpha virt. eigenvalues -- 1.07601 1.07688 1.07688 1.08800 1.09122 Alpha virt. eigenvalues -- 1.09122 1.09124 1.09746 1.16336 1.16336 Alpha virt. eigenvalues -- 1.23634 1.23634 1.35479 1.35479 1.37168 Alpha virt. eigenvalues -- 1.37413 1.37413 1.43626 1.45998 1.45998 Alpha virt. eigenvalues -- 1.46735 1.79345 1.86579 1.91618 1.91618 Alpha virt. eigenvalues -- 2.11556 2.43275 2.44372 2.44372 2.46969 Alpha virt. eigenvalues -- 2.46969 2.53776 2.63046 2.63046 2.63781 Alpha virt. eigenvalues -- 4.17429 4.17429 4.18009 4.18009 4.22903 Alpha virt. eigenvalues -- 4.22903 4.23702 4.23702 4.39688 4.58172 Alpha virt. eigenvalues -- 6.67221 6.67221 6.69235 6.73915 6.73915 Alpha virt. eigenvalues -- 6.74112 7.31554 10.24285 10.25807 10.25807 Alpha virt. eigenvalues -- 14.63260 14.63260 14.70838 26.25606 26.25673 Alpha virt. eigenvalues -- 26.25673 26.30903 26.30903 26.41937 26.68680 Alpha virt. eigenvalues -- 26.68680 26.82784 68.63578 68.68134 165.73749 Alpha virt. eigenvalues -- 219.07820 219.10124 219.10124 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (A1')--O Eigenvalues -- -104.89298-104.89298-104.89298 -80.24427 -26.32754 1 1 P 1S 0.00000 0.00000 0.00000 0.41928 0.00000 2 2S 0.00000 0.00000 0.00000 0.64665 0.00001 3 3S 0.00000 0.00000 -0.00001 0.01070 -0.00001 4 4S 0.00000 0.00000 0.00002 -0.00101 -0.00004 5 5S 0.00000 0.00000 -0.00005 0.00039 -0.00009 6 6S 0.00000 0.00000 0.00013 -0.00022 0.00061 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00001 0.00000 0.00000 0.00000 14 9PY 0.00001 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -0.00001 0.00000 0.00000 0.00000 17 10PY -0.00001 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000 134 11PY 0.00000 0.00000 0.00000 0.00001 0.00000 135 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 137 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 138 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 139 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 140 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2S 1.09936 117 3S -0.21775 0.61265 118 4S -0.16789 0.67706 1.08233 119 5S 0.01245 -0.08621 -0.31721 0.79338 120 6S 0.00717 -0.04946 -0.18303 0.60336 0.74875 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 137 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 138 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 139 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 140 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 7PX 1.36018 122 7PY 0.00000 1.37479 123 7PZ 0.00000 0.00000 1.38843 124 8PX 0.24579 0.00000 0.00000 0.16464 125 8PY 0.00000 0.24890 0.00000 0.00000 0.16708 126 8PZ 0.00000 0.00000 0.25174 0.00000 0.00000 127 9PX 0.00413 0.00000 0.00000 0.00009 0.00000 128 9PY 0.00000 -0.00657 0.00000 0.00000 0.00110 129 9PZ 0.00000 0.00000 -0.01719 0.00000 0.00000 130 10PX -0.05567 0.00000 0.00000 0.00991 0.00000 131 10PY 0.00000 -0.06683 0.00000 0.00000 0.01200 132 10PZ 0.00000 0.00000 -0.07658 0.00000 0.00000 133 11PX -0.00528 0.00000 0.00000 0.00115 0.00000 134 11PY 0.00000 -0.00797 0.00000 0.00000 0.00175 135 11PZ 0.00000 0.00000 -0.00976 0.00000 0.00000 136 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 137 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 138 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 139 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 140 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 8PZ 0.16925 127 9PX 0.00000 0.08461 128 9PY 0.00000 0.00000 0.10230 129 9PZ 0.00209 0.00000 0.00000 0.12140 130 10PX 0.00000 0.15412 0.00000 0.00000 0.54678 131 10PY 0.00000 0.00000 0.19012 0.00000 0.00000 132 10PZ 0.01379 0.00000 0.00000 0.22386 0.00000 133 11PX 0.00000 0.02126 0.00000 0.00000 0.13231 134 11PY 0.00000 0.00000 0.03243 0.00000 0.00000 135 11PZ 0.00214 0.00000 0.00000 0.04035 0.00000 136 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 137 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 138 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 139 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 140 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 10PY 0.67186 132 10PZ 0.00000 0.77394 133 11PX 0.00000 0.00000 0.08612 134 11PY 0.20106 0.00000 0.00000 0.15527 135 11PZ 0.00000 0.24498 0.00000 0.00000 0.19412 136 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 137 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 138 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 139 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 140 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 12D 0 0.00279 137 12D+1 0.00000 0.00094 138 12D-1 0.00000 0.00000 0.00033 139 12D+2 0.00000 0.00000 0.00000 0.00304 140 12D-2 0.00000 0.00000 0.00000 0.00000 0.00528 Gross orbital populations: 1 1 1 P 1S 0.79191 2 2S 1.17648 3 3S 0.91680 4 4S 1.06615 5 5S 0.88188 6 6S 0.24758 7 7PX 0.66908 8 7PY 0.66908 9 7PZ 0.66902 10 8PX 1.29783 11 8PY 1.29783 12 8PZ 1.29772 13 9PX 0.16814 14 9PY 0.16814 15 9PZ 0.19524 16 10PX 0.62465 17 10PY 0.62465 18 10PZ 0.34968 19 11PX -0.00526 20 11PY -0.00526 21 11PZ -0.03225 22 12D 0 0.23928 23 12D+1 0.05870 24 12D-1 0.05870 25 12D+2 0.08362 26 12D-2 0.08362 27 2 F 1S 1.07681 28 2S 0.91982 29 2PX 0.40940 30 2PY 0.40940 31 2PZ 0.32260 32 3S 1.08319 33 3PX 0.84689 34 3PY 0.84689 35 3PZ 0.72900 36 4S 0.89663 37 4PX 0.68792 38 4PY 0.68792 39 4PZ 0.53135 40 5D 0 0.00301 41 5D+1 0.00082 42 5D-1 0.00082 43 5D+2 0.00003 44 5D-2 0.00003 45 3 F 1S 1.07681 46 2S 0.91982 47 2PX 0.40940 48 2PY 0.40940 49 2PZ 0.32260 50 3S 1.08319 51 3PX 0.84689 52 3PY 0.84689 53 3PZ 0.72900 54 4S 0.89663 55 4PX 0.68792 56 4PY 0.68792 57 4PZ 0.53135 58 5D 0 0.00301 59 5D+1 0.00082 60 5D-1 0.00082 61 5D+2 0.00003 62 5D-2 0.00003 63 4 Cl 1S 0.77760 64 2S 1.18787 65 3S 0.90833 66 4S 1.07606 67 5S 0.98896 68 6S 1.04294 69 7PX 1.53847 70 7PY 1.54712 71 7PZ 1.53653 72 8PX 0.43558 73 8PY 0.41824 74 8PZ 0.43902 75 9PX 0.34918 76 9PY 0.26226 77 9PZ 0.37089 78 10PX 1.13647 79 10PY 0.84393 80 10PZ 1.17809 81 11PX 0.45919 82 11PY 0.18475 83 11PZ 0.45815 84 12D 0 0.00646 85 12D+1 0.00006 86 12D-1 0.00253 87 12D+2 0.01559 88 12D-2 0.00306 89 5 Cl 1S 0.77760 90 2S 1.18787 91 3S 0.90833 92 4S 1.07606 93 5S 0.98896 94 6S 1.04294 95 7PX 1.54496 96 7PY 1.54063 97 7PZ 1.53653 98 8PX 0.42257 99 8PY 0.43124 100 8PZ 0.43902 101 9PX 0.28399 102 9PY 0.32745 103 9PZ 0.37089 104 10PX 0.91707 105 10PY 1.06334 106 10PZ 1.17809 107 11PX 0.25336 108 11PY 0.39058 109 11PZ 0.45815 110 12D 0 0.00646 111 12D+1 0.00191 112 12D-1 0.00067 113 12D+2 0.00619 114 12D-2 0.01246 115 6 Cl 1S 0.77760 116 2S 1.18787 117 3S 0.90833 118 4S 1.07606 119 5S 0.98896 120 6S 1.04294 121 7PX 1.54496 122 7PY 1.54063 123 7PZ 1.53653 124 8PX 0.42257 125 8PY 0.43124 126 8PZ 0.43902 127 9PX 0.28399 128 9PY 0.32745 129 9PZ 0.37089 130 10PX 0.91707 131 10PY 1.06334 132 10PZ 1.17809 133 11PX 0.25336 134 11PY 0.39058 135 11PZ 0.45815 136 12D 0 0.00646 137 12D+1 0.00191 138 12D-1 0.00067 139 12D+2 0.00619 140 12D-2 0.01246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.378679 0.171801 0.171801 0.290232 0.290232 0.290232 2 F 0.171801 9.430659 0.000680 -0.050208 -0.050208 -0.050208 3 F 0.171801 0.000680 9.430659 -0.050208 -0.050208 -0.050208 4 Cl 0.290232 -0.050208 -0.050208 17.028870 -0.025678 -0.025678 5 Cl 0.290232 -0.050208 -0.050208 -0.025678 17.028870 -0.025678 6 Cl 0.290232 -0.050208 -0.050208 -0.025678 -0.025678 17.028870 Mulliken atomic charges: 1 1 P 1.407023 2 F -0.452516 3 F -0.452516 4 Cl -0.167330 5 Cl -0.167330 6 Cl -0.167330 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.407023 2 F -0.452516 3 F -0.452516 4 Cl -0.167330 5 Cl -0.167330 6 Cl -0.167330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 P 2.808656 2 F -0.747928 3 F -0.747928 4 Cl -0.437600 5 Cl -0.437600 6 Cl -0.437600 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 P 2.808656 2 F -0.747928 3 F -0.747928 4 Cl -0.437600 5 Cl -0.437600 6 Cl -0.437600 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1047.8653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4034 YY= -59.4034 ZZ= -67.6113 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7359 YY= 2.7359 ZZ= -5.4719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0489 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.0489 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.5157 YYYY= -502.5157 ZZZZ= -241.1630 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.5052 XXZZ= -127.4606 YYZZ= -127.4606 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.214022303454D+02 E-N=-5.811025210143D+03 KE= 1.918378997187D+03 Symmetry A1 KE= 1.153338865740D+03 Symmetry A2 KE= 5.216106749164D+01 Symmetry B1 KE= 4.970898136290D+02 Symmetry B2 KE= 2.157892503265D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -104.892978 137.113696 2 (E')--O -104.892978 137.113696 3 (A1')--O -104.892977 137.113715 4 (A1')--O -80.244267 106.211065 5 (A1')--O -26.327536 37.246642 6 (A2")--O -26.327535 37.246385 7 (E')--O -10.619721 21.813386 8 (E')--O -10.619721 21.813386 9 (A1')--O -10.619704 21.813644 10 (E')--O -8.088031 20.616065 11 (E')--O -8.088031 20.616065 12 (A1')--O -8.088030 20.616010 13 (A2')--O -8.084639 20.651411 14 (E')--O -8.084638 20.651390 15 (E')--O -8.084638 20.651390 16 (E")--O -8.084303 20.657349 17 (E")--O -8.084303 20.657349 18 (A2")--O -8.084303 20.657151 19 (A1')--O -7.758434 15.877082 20 (A2")--O -5.656408 14.801371 21 (E')--O -5.656209 14.804269 22 (E')--O -5.656209 14.804269 23 (A1')--O -1.659632 3.633687 24 (A2")--O -1.643623 3.783987 25 (A1')--O -1.205471 2.816713 26 (E')--O -1.163035 2.884381 27 (E')--O -1.163035 2.884381 28 (A1')--O -0.894037 3.007478 29 (A2")--O -0.795363 2.965599 30 (E')--O -0.749923 2.692026 31 (E')--O -0.749923 2.692026 32 (E")--O -0.724738 2.888195 33 (E")--O -0.724738 2.888195 34 (A1')--O -0.611812 2.795833 35 (E')--O -0.595900 2.780475 36 (E')--O -0.595900 2.780475 37 (E')--O -0.534958 2.181877 38 (E')--O -0.534958 2.181877 39 (A2")--O -0.519861 2.359599 40 (E")--O -0.505034 2.534989 41 (E")--O -0.505034 2.534989 42 (A2')--O -0.502520 2.355931 43 (A1')--V 0.062053 3.113811 44 (E')--V 0.129632 2.090387 45 (E')--V 0.129632 2.090387 46 (A2")--V 0.240251 1.367544 47 (E')--V 0.243566 1.077096 48 (E')--V 0.243566 1.077096 49 (E')--V 0.349128 1.360946 50 (E')--V 0.349128 1.360946 51 (A1')--V 0.366094 1.808360 52 (A2")--V 0.387984 1.867633 53 (E')--V 0.430647 1.136615 54 (E')--V 0.430647 1.136615 55 (E")--V 0.439393 1.235246 56 (E")--V 0.439393 1.235246 57 (A2')--V 0.472981 1.238683 58 (A1')--V 0.508743 2.067130 59 (A2")--V 0.527633 2.528056 60 (E")--V 0.680442 2.439978 61 (E")--V 0.680442 2.439978 62 (E')--V 0.780529 2.782004 63 (E')--V 0.780529 2.782004 64 (A1')--V 0.955738 3.073223 65 (E')--V 0.995342 3.196089 66 (E')--V 0.995342 3.196089 67 (A2')--V 1.073888 2.660308 68 (A1')--V 1.076011 2.595645 69 (E')--V 1.076879 2.651413 70 (E')--V 1.076879 2.651413 71 (A2")--V 1.088001 3.064776 72 (E")--V 1.091218 2.626553 73 (E")--V 1.091218 2.626553 74 (A1")--V 1.091237 2.625016 75 (A1')--V 1.097462 3.253437 76 (E")--V 1.163361 2.629394 77 (E")--V 1.163361 2.629394 78 (E')--V 1.236340 3.339891 79 (E')--V 1.236340 3.339891 80 (E")--V 1.354794 3.111691 81 (E")--V 1.354794 3.111691 82 (A1')--V 1.371677 3.801420 83 (E')--V 1.374130 3.511747 84 (E')--V 1.374130 3.511747 85 (A2")--V 1.436260 3.155037 86 (E')--V 1.459976 3.837832 87 (E')--V 1.459976 3.837832 88 (A1')--V 1.467348 3.633607 89 (A2")--V 1.793453 5.469782 90 (A1')--V 1.865787 5.056453 91 (E')--V 1.916176 5.027671 92 (E')--V 1.916176 5.027671 93 (A2")--V 2.115560 5.467943 94 (A2')--V 2.432747 8.594162 95 (E")--V 2.443725 8.557444 96 (E")--V 2.443725 8.557444 97 (E')--V 2.469694 8.562177 98 (E')--V 2.469694 8.562177 99 (A2")--V 2.537765 8.404081 100 (E')--V 2.630461 8.508118 101 (E')--V 2.630461 8.508118 102 (A1')--V 2.637811 8.865322 103 (E")--V 4.174288 6.127446 104 (E")--V 4.174288 6.127446 105 (E')--V 4.180087 6.138534 106 (E')--V 4.180087 6.138534 107 (E')--V 4.229034 6.256430 108 (E')--V 4.229034 6.256430 109 (E")--V 4.237017 6.247124 110 (E")--V 4.237017 6.247124 111 (A2")--V 4.396878 6.684036 112 (A1')--V 4.581718 7.336399 113 (E")--V 6.672209 15.165354 114 (E")--V 6.672209 15.165354 115 (A1')--V 6.692352 16.511212 116 (E')--V 6.739149 15.213343 117 (E')--V 6.739149 15.213343 118 (A2")--V 6.741121 15.307441 119 (A1')--V 7.315543 24.553460 120 (A1')--V 10.242847 36.857158 121 (E')--V 10.258067 36.900387 122 (E')--V 10.258067 36.900387 123 (E')--V 14.632595 44.535589 124 (E')--V 14.632595 44.535589 125 (A2")--V 14.708377 44.543298 126 (A2')--V 26.256060 43.234725 127 (E")--V 26.256730 43.223326 128 (E")--V 26.256730 43.223326 129 (E')--V 26.309032 43.337267 130 (E')--V 26.309032 43.337267 131 (A2")--V 26.419369 43.568247 132 (E')--V 26.686796 44.221894 133 (E')--V 26.686796 44.221894 134 (A1')--V 26.827836 44.490511 135 (A1')--V 68.635777 164.089438 136 (A2")--V 68.681343 164.046707 137 (A1')--V 165.737494 421.312766 138 (A1')--V 219.078198 553.138552 139 (E')--V 219.101245 553.164505 140 (E')--V 219.101245 553.164505 Total kinetic energy from orbitals= 1.918378997187D+03 Exact polarizability: 55.740 0.000 55.740 0.000 0.000 34.211 Approx polarizability: 45.240 0.000 45.240 0.000 0.000 31.263 ******************************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: trans-PF2Cl3freq Storage needed: 59522 in NPA, 78882 in NBO ( 917503748 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -79.44503 2 P 1 S Cor( 2S) 1.99981 -8.47612 3 P 1 S Val( 3S) 0.98877 -0.54762 4 P 1 S Ryd( 4S) 0.00433 0.67891 5 P 1 S Ryd( 5S) 0.00000 14.16101 6 P 1 S Ryd( 6S) 0.00000 158.49937 7 P 1 px Cor( 2p) 1.99997 -5.65110 8 P 1 px Val( 3p) 0.75878 -0.19924 9 P 1 px Ryd( 5p) 0.00620 1.29311 10 P 1 px Ryd( 4p) 0.00063 0.99338 11 P 1 px Ryd( 6p) 0.00002 14.27858 12 P 1 py Cor( 2p) 1.99997 -5.65110 13 P 1 py Val( 3p) 0.75878 -0.19924 14 P 1 py Ryd( 5p) 0.00620 1.29311 15 P 1 py Ryd( 4p) 0.00063 0.99338 16 P 1 py Ryd( 6p) 0.00002 14.27858 17 P 1 pz Cor( 2p) 1.99996 -5.64695 18 P 1 pz Val( 3p) 0.49956 0.02895 19 P 1 pz Ryd( 5p) 0.00874 1.27157 20 P 1 pz Ryd( 4p) 0.00105 1.11994 21 P 1 pz Ryd( 6p) 0.00003 14.18790 22 P 1 dxy Ryd( 3d) 0.03409 0.84158 23 P 1 dxz Ryd( 3d) 0.01315 0.78607 24 P 1 dyz Ryd( 3d) 0.01315 0.78607 25 P 1 dx2y2 Ryd( 3d) 0.03409 0.84158 26 P 1 dz2 Ryd( 3d) 0.05344 1.16041 27 F 2 S Cor( 1S) 1.99995 -26.03158 28 F 2 S Val( 2S) 1.90494 -1.76132 29 F 2 S Ryd( 3S) 0.00401 1.84343 30 F 2 S Ryd( 4S) 0.00000 68.51045 31 F 2 px Val( 2p) 1.97466 -0.68839 32 F 2 px Ryd( 3p) 0.00045 1.40663 33 F 2 px Ryd( 4p) 0.00001 6.62618 34 F 2 py Val( 2p) 1.97466 -0.68839 35 F 2 py Ryd( 3p) 0.00045 1.40663 36 F 2 py Ryd( 4p) 0.00001 6.62618 37 F 2 pz Val( 2p) 1.74943 -0.64446 38 F 2 pz Ryd( 3p) 0.00030 1.70127 39 F 2 pz Ryd( 4p) 0.00006 6.68601 40 F 2 dxy Ryd( 3d) 0.00000 4.17544 41 F 2 dxz Ryd( 3d) 0.00054 4.21102 42 F 2 dyz Ryd( 3d) 0.00054 4.21102 43 F 2 dx2y2 Ryd( 3d) 0.00000 4.17544 44 F 2 dz2 Ryd( 3d) 0.00149 4.45033 45 F 3 S Cor( 1S) 1.99995 -26.03158 46 F 3 S Val( 2S) 1.90494 -1.76132 47 F 3 S Ryd( 3S) 0.00401 1.84343 48 F 3 S Ryd( 4S) 0.00000 68.51045 49 F 3 px Val( 2p) 1.97466 -0.68839 50 F 3 px Ryd( 3p) 0.00045 1.40663 51 F 3 px Ryd( 4p) 0.00001 6.62618 52 F 3 py Val( 2p) 1.97466 -0.68839 53 F 3 py Ryd( 3p) 0.00045 1.40663 54 F 3 py Ryd( 4p) 0.00001 6.62618 55 F 3 pz Val( 2p) 1.74943 -0.64446 56 F 3 pz Ryd( 3p) 0.00030 1.70127 57 F 3 pz Ryd( 4p) 0.00006 6.68601 58 F 3 dxy Ryd( 3d) 0.00000 4.17544 59 F 3 dxz Ryd( 3d) 0.00054 4.21102 60 F 3 dyz Ryd( 3d) 0.00054 4.21102 61 F 3 dx2y2 Ryd( 3d) 0.00000 4.17544 62 F 3 dz2 Ryd( 3d) 0.00149 4.45033 63 Cl 4 S Cor( 1S) 2.00000 -103.78043 64 Cl 4 S Cor( 2S) 1.99983 -11.49848 65 Cl 4 S Val( 3S) 1.89732 -1.26060 66 Cl 4 S Ryd( 4S) 0.00020 1.27140 67 Cl 4 S Ryd( 5S) 0.00000 17.21491 68 Cl 4 S Ryd( 6S) 0.00000 211.97438 69 Cl 4 px Cor( 2p) 1.99999 -8.08104 70 Cl 4 px Val( 3p) 1.93795 -0.51037 71 Cl 4 px Ryd( 4p) 0.00069 0.54786 72 Cl 4 px Ryd( 5p) 0.00000 2.42700 73 Cl 4 px Ryd( 6p) 0.00000 26.25632 74 Cl 4 py Cor( 2p) 1.99990 -8.08258 75 Cl 4 py Val( 3p) 1.37009 -0.41027 76 Cl 4 py Ryd( 4p) 0.00210 0.51519 77 Cl 4 py Ryd( 5p) 0.00012 2.60244 78 Cl 4 py Ryd( 6p) 0.00001 26.62765 79 Cl 4 pz Cor( 2p) 1.99999 -8.08075 80 Cl 4 pz Val( 3p) 1.97717 -0.51499 81 Cl 4 pz Ryd( 4p) 0.00014 0.51984 82 Cl 4 pz Ryd( 5p) 0.00002 2.43933 83 Cl 4 pz Ryd( 6p) 0.00000 26.27493 84 Cl 4 dxy Ryd( 3d) 0.00210 1.14365 85 Cl 4 dxz Ryd( 3d) 0.00002 1.09206 86 Cl 4 dyz Ryd( 3d) 0.00132 1.17591 87 Cl 4 dx2y2 Ryd( 3d) 0.00667 1.29502 88 Cl 4 dz2 Ryd( 3d) 0.00289 1.16854 89 Cl 5 S Cor( 1S) 2.00000 -103.78043 90 Cl 5 S Cor( 2S) 1.99983 -11.49848 91 Cl 5 S Val( 3S) 1.89732 -1.26060 92 Cl 5 S Ryd( 4S) 0.00020 1.27140 93 Cl 5 S Ryd( 5S) 0.00000 17.21491 94 Cl 5 S Ryd( 6S) 0.00000 211.97438 95 Cl 5 px Cor( 2p) 1.99992 -8.08220 96 Cl 5 px Val( 3p) 1.51206 -0.43529 97 Cl 5 px Ryd( 4p) 0.00175 0.52336 98 Cl 5 px Ryd( 5p) 0.00009 2.55858 99 Cl 5 px Ryd( 6p) 0.00000 26.53481 100 Cl 5 py Cor( 2p) 1.99997 -8.08142 101 Cl 5 py Val( 3p) 1.79599 -0.48535 102 Cl 5 py Ryd( 4p) 0.00105 0.53970 103 Cl 5 py Ryd( 5p) 0.00003 2.47086 104 Cl 5 py Ryd( 6p) 0.00000 26.34915 105 Cl 5 pz Cor( 2p) 1.99999 -8.08075 106 Cl 5 pz Val( 3p) 1.97717 -0.51499 107 Cl 5 pz Ryd( 4p) 0.00014 0.51984 108 Cl 5 pz Ryd( 5p) 0.00002 2.43933 109 Cl 5 pz Ryd( 6p) 0.00000 26.27493 110 Cl 5 dxy Ryd( 3d) 0.00553 1.25718 111 Cl 5 dxz Ryd( 3d) 0.00100 1.15494 112 Cl 5 dyz Ryd( 3d) 0.00035 1.11302 113 Cl 5 dx2y2 Ryd( 3d) 0.00324 1.18149 114 Cl 5 dz2 Ryd( 3d) 0.00289 1.16854 115 Cl 6 S Cor( 1S) 2.00000 -103.78043 116 Cl 6 S Cor( 2S) 1.99983 -11.49848 117 Cl 6 S Val( 3S) 1.89732 -1.26060 118 Cl 6 S Ryd( 4S) 0.00020 1.27140 119 Cl 6 S Ryd( 5S) 0.00000 17.21491 120 Cl 6 S Ryd( 6S) 0.00000 211.97438 121 Cl 6 px Cor( 2p) 1.99992 -8.08220 122 Cl 6 px Val( 3p) 1.51206 -0.43529 123 Cl 6 px Ryd( 4p) 0.00175 0.52336 124 Cl 6 px Ryd( 5p) 0.00009 2.55858 125 Cl 6 px Ryd( 6p) 0.00000 26.53481 126 Cl 6 py Cor( 2p) 1.99997 -8.08142 127 Cl 6 py Val( 3p) 1.79599 -0.48535 128 Cl 6 py Ryd( 4p) 0.00105 0.53970 129 Cl 6 py Ryd( 5p) 0.00003 2.47086 130 Cl 6 py Ryd( 6p) 0.00000 26.34915 131 Cl 6 pz Cor( 2p) 1.99999 -8.08075 132 Cl 6 pz Val( 3p) 1.97717 -0.51499 133 Cl 6 pz Ryd( 4p) 0.00014 0.51984 134 Cl 6 pz Ryd( 5p) 0.00002 2.43933 135 Cl 6 pz Ryd( 6p) 0.00000 26.27493 136 Cl 6 dxy Ryd( 3d) 0.00553 1.25718 137 Cl 6 dxz Ryd( 3d) 0.00100 1.15494 138 Cl 6 dyz Ryd( 3d) 0.00035 1.11302 139 Cl 6 dx2y2 Ryd( 3d) 0.00324 1.18149 140 Cl 6 dz2 Ryd( 3d) 0.00289 1.16854 WARNING: Population inversion found on atom P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.81863 9.99972 3.00589 0.17576 13.18137 F 2 -0.61149 1.99995 7.60368 0.00786 9.61149 F 3 -0.61149 1.99995 7.60368 0.00786 9.61149 Cl 4 -0.19855 9.99971 7.18254 0.01629 17.19855 Cl 5 -0.19855 9.99971 7.18254 0.01629 17.19855 Cl 6 -0.19855 9.99971 7.18254 0.01629 17.19855 ======================================================================= * Total * 0.00000 43.99876 39.76087 0.24037 84.00000 Natural Population -------------------------------------------------------- Core 43.99876 ( 99.9972% of 44) Valence 39.76087 ( 99.4022% of 40) Natural Minimal Basis 83.75963 ( 99.7138% of 84) Natural Rydberg Basis 0.24037 ( 0.2862% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.99)3p( 2.02)3d( 0.15)5p( 0.02) F 2 [core]2S( 1.90)2p( 5.70) F 3 [core]2S( 1.90)2p( 5.70) Cl 4 [core]3S( 1.90)3p( 5.29)3d( 0.01) Cl 5 [core]3S( 1.90)3p( 5.29)3d( 0.01) Cl 6 [core]3S( 1.90)3p( 5.29)3d( 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 83.29081 0.70919 22 5 0 15 0 2 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 43.99876 ( 99.997% of 44) Valence Lewis 39.29205 ( 98.230% of 40) ================== ============================ Total Lewis 83.29081 ( 99.156% of 84) ----------------------------------------------------- Valence non-Lewis 0.59198 ( 0.705% of 84) Rydberg non-Lewis 0.11721 ( 0.140% of 84) ================== ============================ Total non-Lewis 0.70919 ( 0.844% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93762) BD ( 1) P 1 - F 2 ( 15.11%) 0.3887* P 1 s( 19.08%)p 2.62( 50.00%)d 1.62( 30.92%) 0.0000 0.0000 -0.4362 -0.0223 0.0021 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7066 -0.0057 -0.0244 0.0048 0.0000 0.0000 0.0000 0.0000 -0.5561 ( 84.89%) 0.9214* F 2 s( 26.38%)p 2.79( 73.55%)d 0.00( 0.08%) 0.0000 -0.5132 -0.0209 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8576 -0.0023 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0279 2. (1.93762) BD ( 1) P 1 - F 3 ( 15.11%) 0.3887* P 1 s( 19.08%)p 2.62( 50.00%)d 1.62( 30.92%) 0.0000 0.0000 0.4362 0.0223 -0.0021 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7066 -0.0057 -0.0244 0.0048 0.0000 0.0000 0.0000 0.0000 0.5561 ( 84.89%) 0.9214* F 3 s( 26.38%)p 2.79( 73.55%)d 0.00( 0.08%) 0.0000 0.5132 0.0209 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8576 -0.0023 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0279 3. (1.93148) BD ( 1) P 1 -Cl 4 ( 35.32%) 0.5943* P 1 s( 20.67%)p 3.13( 64.70%)d 0.71( 14.63%) 0.0000 -0.0001 -0.4544 0.0151 -0.0012 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8040 -0.0203 0.0114 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1404 0.3558 ( 64.68%) 0.8042*Cl 4 s( 13.69%)p 6.25( 85.61%)d 0.05( 0.70%) 0.0000 0.0000 -0.3700 0.0018 0.0011 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9246 -0.0354 -0.0032 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0703 0.0457 4. (1.93148) BD ( 1) P 1 -Cl 5 ( 35.32%) 0.5943* P 1 s( 20.67%)p 3.13( 64.70%)d 0.71( 14.63%) 0.0000 0.0001 0.4544 -0.0151 0.0012 0.0004 0.0000 0.6963 0.0176 -0.0099 0.0003 0.0000 -0.4020 -0.0101 0.0057 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1216 0.0000 0.0000 0.0702 -0.3558 ( 64.68%) 0.8042*Cl 5 s( 13.69%)p 6.25( 85.61%)d 0.05( 0.70%) 0.0000 0.0000 0.3700 -0.0018 -0.0011 -0.0004 0.0000 -0.8007 0.0307 0.0028 0.0003 0.0000 0.4623 -0.0177 -0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 0.0000 0.0000 0.0351 -0.0457 5. (1.93148) BD ( 1) P 1 -Cl 6 ( 35.32%) 0.5943* P 1 s( 20.67%)p 3.13( 64.70%)d 0.71( 14.63%) 0.0000 0.0001 0.4544 -0.0151 0.0012 0.0004 0.0000 -0.6963 -0.0176 0.0099 -0.0003 0.0000 -0.4020 -0.0101 0.0057 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.1216 0.0000 0.0000 0.0702 -0.3558 ( 64.68%) 0.8042*Cl 6 s( 13.69%)p 6.25( 85.61%)d 0.05( 0.70%) 0.0000 0.0000 0.3700 -0.0018 -0.0011 -0.0004 0.0000 0.8007 -0.0307 -0.0028 -0.0003 0.0000 0.4623 -0.0177 -0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0609 0.0000 0.0000 0.0351 -0.0457 6. (2.00000) CR ( 1) P 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99981) CR ( 2) P 1 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99997) CR ( 4) P 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 5) P 1 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 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 11. (1.99995) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 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 12. (1.99995) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 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 13. (2.00000) CR ( 1)Cl 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99983) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99990) CR ( 4)Cl 4 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 0.0000 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 0.0000 17. (1.99999) CR ( 5)Cl 4 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 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 18. (2.00000) CR ( 1)Cl 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 4)Cl 5 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 0.0000 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 0.0000 22. (1.99999) CR ( 5)Cl 5 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 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 23. (2.00000) CR ( 1)Cl 6 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99992) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 4)Cl 6 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 0.0000 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 0.0000 27. (1.99999) CR ( 5)Cl 6 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 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 28. (1.98995) LP ( 1) F 2 s( 73.68%)p 0.36( 26.31%)d 0.00( 0.01%) -0.0001 0.8582 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5129 -0.0075 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0102 29. (1.97519) LP ( 2) F 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0024 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0163 0.0000 0.0000 0.0000 30. (1.97519) LP ( 3) F 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 0.9999 0.0024 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0003 0.0000 31. (1.98995) LP ( 1) F 3 s( 73.68%)p 0.36( 26.31%)d 0.00( 0.01%) -0.0001 0.8582 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5129 0.0075 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0102 32. (1.97519) LP ( 2) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0024 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0163 0.0000 0.0000 0.0000 33. (1.97519) LP ( 3) F 3 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 0.9999 0.0024 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0003 0.0000 34. (1.99517) LP ( 1)Cl 4 s( 86.29%)p 0.16( 13.69%)d 0.00( 0.03%) 0.0000 -0.0002 0.9289 0.0007 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.3697 -0.0148 0.0031 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0086 35. (1.97821) LP ( 2)Cl 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0081 0.0008 0.0002 0.0000 0.0000 -0.0214 0.0000 0.0000 36. (1.94052) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9993 0.0179 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0317 0.0000 0.0000 0.0000 0.0000 37. (1.99517) LP ( 1)Cl 5 s( 86.29%)p 0.16( 13.69%)d 0.00( 0.03%) 0.0000 -0.0002 0.9289 0.0007 0.0003 0.0001 0.0001 0.3201 -0.0129 0.0027 0.0004 -0.0001 -0.1848 0.0074 -0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0070 0.0086 38. (1.97821) LP ( 2)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0081 0.0008 0.0002 0.0000 -0.0185 0.0107 0.0000 0.0000 39. (1.94052) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4997 0.0089 -0.0001 0.0000 0.0001 0.8655 0.0155 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0275 0.0000 40. (1.99517) LP ( 1)Cl 6 s( 86.29%)p 0.16( 13.69%)d 0.00( 0.03%) 0.0000 -0.0002 0.9289 0.0007 0.0003 0.0001 -0.0001 -0.3201 0.0129 -0.0027 -0.0004 -0.0001 -0.1848 0.0074 -0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0070 0.0086 41. (1.97821) LP ( 2)Cl 6 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0081 0.0008 0.0002 0.0000 0.0185 0.0107 0.0000 0.0000 42. (1.94052) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0089 0.0001 0.0000 0.0001 0.8655 0.0155 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0275 0.0000 43. (0.02953) RY*( 1) P 1 s( 0.00%)p 1.00( 17.72%)d 4.64( 82.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1690 -0.3762 0.0824 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9071 0.0000 0.0000 0.0000 0.0000 44. (0.02953) RY*( 2) P 1 s( 0.00%)p 1.00( 17.72%)d 4.64( 82.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1690 -0.3762 0.0824 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9071 0.0000 45. (0.01315) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 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 46. (0.01315) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 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 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 47. (0.00912) RY*( 5) P 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.9836 0.1797 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00424) RY*( 6) P 1 s( 99.83%)p 0.00( 0.00%)d 0.00( 0.17%) 0.0000 0.0000 0.0011 0.9992 0.0020 0.0007 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 0.0000 -0.0409 49. (0.00269) RY*( 7) P 1 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.9233 0.0905 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3658 0.0000 50. (0.00269) RY*( 8) P 1 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.9233 0.0905 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3658 0.0000 0.0000 0.0000 0.0000 51. (0.00062) RY*( 9) P 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0331 -0.1778 0.9692 -0.1672 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.00040) RY*(10) P 1 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0570 0.9883 0.0831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1142 0.0000 0.0000 0.0000 0.0000 53. (0.00040) RY*(11) P 1 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0570 0.9883 0.0831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1142 0.0000 54. (0.00000) RY*(12) P 1 s( 0.00%)p 1.00(100.00%) 55. (0.00000) RY*(13) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*(14) P 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 57. (0.00000) RY*(15) P 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 58. (0.00000) RY*(16) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 59. (0.00251) RY*( 1) F 2 s( 95.31%)p 0.04( 3.61%)d 0.01( 1.08%) 0.0000 0.0008 0.9763 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 -0.1864 0.0308 0.0000 0.0000 0.0000 0.0000 -0.1041 60. (0.00045) RY*( 2) F 2 s( 0.00%)p 1.00( 97.23%)d 0.03( 2.77%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.9829 0.0787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 0.1661 0.0000 0.0000 0.0000 61. (0.00045) RY*( 3) F 2 s( 0.00%)p 1.00( 97.23%)d 0.03( 2.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9829 0.0787 0.0000 0.0000 0.0000 0.0000 0.0000 0.1661 0.0091 0.0000 62. (0.00014) RY*( 4) F 2 s( 1.73%)p47.15( 81.36%)d 9.80( 16.92%) 0.0000 0.0083 0.1283 0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.8528 -0.2937 0.0000 0.0000 0.0000 0.0000 -0.4113 63. (0.00002) RY*( 5) F 2 s( 2.86%)p11.03( 31.60%)d22.88( 65.53%) 64. (0.00000) RY*( 6) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 65. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 66. (0.00000) RY*( 8) F 2 s( 0.23%)p99.99( 83.54%)d71.87( 16.24%) 67. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 68. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 2.80%)d34.66( 97.20%) 69. (0.00000) RY*(11) F 2 s( 0.00%)p 1.00( 2.80%)d34.66( 97.20%) 70. (0.00000) RY*(12) F 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 71. (0.00000) RY*(13) F 2 s( 99.82%)p 0.00( 0.04%)d 0.00( 0.14%) 72. (0.00251) RY*( 1) F 3 s( 95.31%)p 0.04( 3.61%)d 0.01( 1.08%) 0.0000 0.0008 0.9763 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0205 0.1864 -0.0308 0.0000 0.0000 0.0000 0.0000 -0.1041 73. (0.00045) RY*( 2) F 3 s( 0.00%)p 1.00( 97.23%)d 0.03( 2.77%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.9829 0.0787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 -0.1661 0.0000 0.0000 0.0000 74. (0.00045) RY*( 3) F 3 s( 0.00%)p 1.00( 97.23%)d 0.03( 2.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9829 0.0787 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1661 0.0091 0.0000 75. (0.00014) RY*( 4) F 3 s( 1.73%)p47.15( 81.36%)d 9.80( 16.92%) 0.0000 0.0083 0.1283 0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 -0.8528 0.2937 0.0000 0.0000 0.0000 0.0000 -0.4113 76. (0.00002) RY*( 5) F 3 s( 2.86%)p11.03( 31.60%)d22.88( 65.53%) 77. (0.00000) RY*( 6) F 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 78. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 79. (0.00000) RY*( 8) F 3 s( 0.23%)p99.99( 83.54%)d71.87( 16.24%) 80. (0.00000) RY*( 9) F 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 81. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 2.80%)d34.66( 97.20%) 82. (0.00000) RY*(11) F 3 s( 0.00%)p 1.00( 2.80%)d34.66( 97.20%) 83. (0.00000) RY*(12) F 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 84. (0.00000) RY*(13) F 3 s( 99.82%)p 0.00( 0.04%)d 0.00( 0.14%) 85. (0.00043) RY*( 1)Cl 4 s( 0.00%)p 1.00( 2.29%)d42.60( 97.71%) 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 0.0207 0.0353 0.1430 -0.0285 0.0000 0.0000 0.9885 0.0000 0.0000 86. (0.00040) RY*( 2)Cl 4 s( 22.70%)p 2.15( 48.88%)d 1.25( 28.42%) 0.0000 0.0000 -0.0080 0.4761 -0.0132 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0704 0.6920 0.0280 -0.0649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4087 -0.3422 87. (0.00025) RY*( 3)Cl 4 s( 25.23%)p 1.25( 31.61%)d 1.71( 43.16%) 0.0000 0.0000 0.0127 0.5018 -0.0170 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 0.1720 -0.5312 -0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5813 0.3061 88. (0.00018) RY*( 4)Cl 4 s( 0.00%)p 1.00( 24.56%)d 3.07( 75.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0188 0.4900 -0.0665 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8686 0.0000 0.0000 0.0000 0.0000 89. (0.00011) RY*( 5)Cl 4 s( 25.80%)p 1.24( 31.92%)d 1.64( 42.28%) 0.0000 0.0000 -0.0039 0.5072 0.0268 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.5352 0.1809 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2101 -0.6154 90. (0.00004) RY*( 6)Cl 4 s( 0.00%)p 1.00( 76.37%)d 0.31( 23.63%) 91. (0.00003) RY*( 7)Cl 4 s( 13.67%)p 4.21( 57.53%)d 2.11( 28.80%) 92. (0.00001) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 93. (0.00001) RY*( 9)Cl 4 s( 0.00%)p 1.00( 97.84%)d 0.02( 2.16%) 94. (0.00002) RY*(10)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.00000) RY*(11)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 96. (0.00000) RY*(12)Cl 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 97. (0.00000) RY*(13)Cl 4 s( 10.08%)p 3.58( 36.10%)d 5.34( 53.82%) 98. (0.00000) RY*(14)Cl 4 s( 99.66%)p 0.00( 0.13%)d 0.00( 0.21%) 99. (0.00000) RY*(15)Cl 4 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 100. (0.00000) RY*(16)Cl 4 s( 2.92%)p32.41( 94.50%)d 0.88( 2.58%) 101. (0.00000) RY*(17)Cl 4 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 102. (0.00043) RY*( 1)Cl 5 s( 0.00%)p 1.00( 2.29%)d42.60( 97.71%) 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 0.0207 0.0353 0.1430 -0.0285 0.0000 0.8560 -0.4942 0.0000 0.0000 103. (0.00040) RY*( 2)Cl 5 s( 22.70%)p 2.15( 48.88%)d 1.25( 28.42%) 0.0000 0.0000 -0.0080 0.4761 -0.0132 -0.0090 0.0000 0.0610 0.5993 0.0243 -0.0562 0.0000 -0.0352 -0.3460 -0.0140 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3539 0.0000 0.0000 0.2043 -0.3422 104. (0.00025) RY*( 3)Cl 5 s( 25.23%)p 1.25( 31.61%)d 1.71( 43.16%) 0.0000 0.0000 0.0127 0.5018 -0.0170 0.0039 0.0000 -0.0437 0.1490 -0.4600 -0.0369 0.0000 0.0252 -0.0860 0.2656 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.5034 0.0000 0.0000 -0.2907 0.3061 105. (0.00018) RY*( 4)Cl 5 s( 0.00%)p 1.00( 24.56%)d 3.07( 75.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.2450 -0.0333 -0.0128 0.0000 0.0163 0.4244 -0.0576 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.4343 0.0000 0.0000 0.7522 0.0000 106. (0.00011) RY*( 5)Cl 5 s( 25.80%)p 1.24( 31.92%)d 1.64( 42.28%) 0.0000 0.0000 -0.0039 0.5072 0.0268 -0.0018 0.0000 -0.0069 -0.4635 0.1567 0.0005 0.0000 0.0040 0.2676 -0.0904 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.1820 0.0000 0.0000 -0.1051 -0.6154 107. (0.00003) RY*( 6)Cl 5 s( 13.40%)p 4.32( 57.90%)d 2.14( 28.70%) 108. (0.00004) RY*( 7)Cl 5 s( 0.27%)p99.99( 76.00%)d88.83( 23.74%) 109. (0.00002) RY*( 8)Cl 5 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 110. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 97.21%)d 0.03( 2.79%) 111. (0.00001) RY*(10)Cl 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 112. (0.00000) RY*(11)Cl 5 s( 2.20%)p43.64( 95.85%)d 0.89( 1.96%) 113. (0.00000) RY*(12)Cl 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 114. (0.00000) RY*(13)Cl 5 s( 10.14%)p 3.55( 35.99%)d 5.31( 53.87%) 115. (0.00000) RY*(14)Cl 5 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 116. (0.00000) RY*(15)Cl 5 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 117. (0.00000) RY*(16)Cl 5 s( 0.67%)p99.99( 98.71%)d 0.93( 0.62%) 118. (0.00000) RY*(17)Cl 5 s( 99.65%)p 0.00( 0.14%)d 0.00( 0.21%) 119. (0.00043) RY*( 1)Cl 6 s( 0.00%)p 1.00( 2.29%)d42.60( 97.71%) 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 -0.0207 -0.0353 -0.1430 0.0285 0.0000 0.8560 0.4942 0.0000 0.0000 120. (0.00040) RY*( 2)Cl 6 s( 22.70%)p 2.15( 48.88%)d 1.25( 28.42%) 0.0000 0.0000 -0.0080 0.4761 -0.0132 -0.0090 0.0000 -0.0610 -0.5993 -0.0243 0.0562 0.0000 -0.0352 -0.3460 -0.0140 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.3539 0.0000 0.0000 0.2043 -0.3422 121. (0.00025) RY*( 3)Cl 6 s( 25.23%)p 1.25( 31.61%)d 1.71( 43.16%) 0.0000 0.0000 0.0127 0.5018 -0.0170 0.0039 0.0000 0.0437 -0.1490 0.4600 0.0369 0.0000 0.0252 -0.0860 0.2656 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5034 0.0000 0.0000 -0.2907 0.3061 122. (0.00018) RY*( 4)Cl 6 s( 0.00%)p 1.00( 24.56%)d 3.07( 75.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.2450 0.0333 0.0128 0.0000 0.0163 0.4244 -0.0576 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4343 0.0000 0.0000 0.7522 0.0000 123. (0.00011) RY*( 5)Cl 6 s( 25.80%)p 1.24( 31.92%)d 1.64( 42.28%) 0.0000 0.0000 -0.0039 0.5072 0.0268 -0.0018 0.0000 0.0069 0.4635 -0.1567 -0.0005 0.0000 0.0040 0.2676 -0.0904 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1820 0.0000 0.0000 -0.1051 -0.6154 124. (0.00003) RY*( 6)Cl 6 s( 13.40%)p 4.32( 57.90%)d 2.14( 28.70%) 125. (0.00004) RY*( 7)Cl 6 s( 0.27%)p99.99( 76.00%)d88.83( 23.74%) 126. (0.00002) RY*( 8)Cl 6 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 127. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 97.21%)d 0.03( 2.79%) 128. (0.00001) RY*(10)Cl 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 129. (0.00000) RY*(11)Cl 6 s( 2.20%)p43.64( 95.85%)d 0.89( 1.96%) 130. (0.00000) RY*(12)Cl 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 131. (0.00000) RY*(13)Cl 6 s( 10.14%)p 3.55( 35.99%)d 5.31( 53.87%) 132. (0.00000) RY*(14)Cl 6 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 133. (0.00000) RY*(15)Cl 6 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 134. (0.00000) RY*(16)Cl 6 s( 0.67%)p99.99( 98.71%)d 0.93( 0.62%) 135. (0.00000) RY*(17)Cl 6 s( 99.65%)p 0.00( 0.14%)d 0.00( 0.21%) 136. (0.15060) BD*( 1) P 1 - F 2 ( 84.89%) 0.9214* P 1 s( 19.08%)p 2.62( 50.00%)d 1.62( 30.92%) 0.0000 0.0000 -0.4362 -0.0223 0.0021 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7066 -0.0057 -0.0244 0.0048 0.0000 0.0000 0.0000 0.0000 -0.5561 ( 15.11%) -0.3887* F 2 s( 26.38%)p 2.79( 73.55%)d 0.00( 0.08%) 0.0000 -0.5132 -0.0209 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8576 -0.0023 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0279 137. (0.15060) BD*( 1) P 1 - F 3 ( 84.89%) 0.9214* P 1 s( 19.08%)p 2.62( 50.00%)d 1.62( 30.92%) 0.0000 0.0000 0.4362 0.0223 -0.0021 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7066 -0.0057 -0.0244 0.0048 0.0000 0.0000 0.0000 0.0000 0.5561 ( 15.11%) -0.3887* F 3 s( 26.38%)p 2.79( 73.55%)d 0.00( 0.08%) 0.0000 0.5132 0.0209 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8576 -0.0023 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0279 138. (0.09693) BD*( 1) P 1 -Cl 4 ( 64.68%) 0.8042* P 1 s( 20.67%)p 3.13( 64.70%)d 0.71( 14.63%) 0.0000 -0.0001 -0.4544 0.0151 -0.0012 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8040 -0.0203 0.0114 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1404 0.3558 ( 35.32%) -0.5943*Cl 4 s( 13.69%)p 6.25( 85.61%)d 0.05( 0.70%) 0.0000 0.0000 -0.3700 0.0018 0.0011 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9246 -0.0354 -0.0032 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0703 0.0457 139. (0.09693) BD*( 1) P 1 -Cl 5 ( 64.68%) 0.8042* P 1 s( 20.67%)p 3.13( 64.70%)d 0.71( 14.63%) 0.0000 0.0001 0.4544 -0.0151 0.0012 0.0004 0.0000 0.6963 0.0176 -0.0099 0.0003 0.0000 -0.4020 -0.0101 0.0057 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1216 0.0000 0.0000 0.0702 -0.3558 ( 35.32%) -0.5943*Cl 5 s( 13.69%)p 6.25( 85.61%)d 0.05( 0.70%) 0.0000 0.0000 0.3700 -0.0018 -0.0011 -0.0004 0.0000 -0.8007 0.0307 0.0028 0.0003 0.0000 0.4623 -0.0177 -0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0609 0.0000 0.0000 0.0351 -0.0457 140. (0.09693) BD*( 1) P 1 -Cl 6 ( 64.68%) 0.8042* P 1 s( 20.67%)p 3.13( 64.70%)d 0.71( 14.63%) 0.0000 0.0001 0.4544 -0.0151 0.0012 0.0004 0.0000 -0.6963 -0.0176 0.0099 -0.0003 0.0000 -0.4020 -0.0101 0.0057 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.1216 0.0000 0.0000 0.0702 -0.3558 ( 35.32%) -0.5943*Cl 6 s( 13.69%)p 6.25( 85.61%)d 0.05( 0.70%) 0.0000 0.0000 0.3700 -0.0018 -0.0011 -0.0004 0.0000 0.8007 -0.0307 -0.0028 -0.0003 0.0000 0.4623 -0.0177 -0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0609 0.0000 0.0000 0.0351 -0.0457 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 ======================================================================================== 28. LP ( 1) F 2 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 31. LP ( 1) F 3 -- -- 180.0 0.0 -- -- -- -- 32. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 33. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 2)Cl 4 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 39. LP ( 3)Cl 5 -- -- 90.0 60.0 -- -- -- -- 41. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 3)Cl 6 -- -- 90.0 120.0 -- -- -- -- 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) P 1 - F 2 / 47. RY*( 5) P 1 0.68 2.71 0.039 1. BD ( 1) P 1 - F 2 /137. BD*( 1) P 1 - F 3 31.99 1.75 0.216 1. BD ( 1) P 1 - F 2 /138. BD*( 1) P 1 -Cl 4 17.69 1.46 0.145 1. BD ( 1) P 1 - F 2 /139. BD*( 1) P 1 -Cl 5 17.69 1.46 0.145 1. BD ( 1) P 1 - F 2 /140. BD*( 1) P 1 -Cl 6 17.69 1.46 0.145 2. BD ( 1) P 1 - F 3 / 47. RY*( 5) P 1 0.68 2.71 0.039 2. BD ( 1) P 1 - F 3 /136. BD*( 1) P 1 - F 2 31.99 1.75 0.216 2. BD ( 1) P 1 - F 3 /138. BD*( 1) P 1 -Cl 4 17.69 1.46 0.145 2. BD ( 1) P 1 - F 3 /139. BD*( 1) P 1 -Cl 5 17.69 1.46 0.145 2. BD ( 1) P 1 - F 3 /140. BD*( 1) P 1 -Cl 6 17.69 1.46 0.145 3. BD ( 1) P 1 -Cl 4 / 59. RY*( 1) F 2 1.11 2.84 0.051 3. BD ( 1) P 1 -Cl 4 / 72. RY*( 1) F 3 1.11 2.84 0.051 3. BD ( 1) P 1 -Cl 4 /136. BD*( 1) P 1 - F 2 45.23 1.42 0.231 3. BD ( 1) P 1 -Cl 4 /137. BD*( 1) P 1 - F 3 45.23 1.42 0.231 3. BD ( 1) P 1 -Cl 4 /139. BD*( 1) P 1 -Cl 5 1.87 1.12 0.041 3. BD ( 1) P 1 -Cl 4 /140. BD*( 1) P 1 -Cl 6 1.87 1.12 0.041 4. BD ( 1) P 1 -Cl 5 / 59. RY*( 1) F 2 1.11 2.84 0.051 4. BD ( 1) P 1 -Cl 5 / 72. RY*( 1) F 3 1.11 2.84 0.051 4. BD ( 1) P 1 -Cl 5 /136. BD*( 1) P 1 - F 2 45.23 1.42 0.231 4. BD ( 1) P 1 -Cl 5 /137. BD*( 1) P 1 - F 3 45.23 1.42 0.231 4. BD ( 1) P 1 -Cl 5 /138. BD*( 1) P 1 -Cl 4 1.87 1.12 0.041 4. BD ( 1) P 1 -Cl 5 /140. BD*( 1) P 1 -Cl 6 1.87 1.12 0.041 5. BD ( 1) P 1 -Cl 6 / 59. RY*( 1) F 2 1.11 2.84 0.051 5. BD ( 1) P 1 -Cl 6 / 72. RY*( 1) F 3 1.11 2.84 0.051 5. BD ( 1) P 1 -Cl 6 /136. BD*( 1) P 1 - F 2 45.23 1.42 0.231 5. BD ( 1) P 1 -Cl 6 /137. BD*( 1) P 1 - F 3 45.23 1.42 0.231 5. BD ( 1) P 1 -Cl 6 /138. BD*( 1) P 1 -Cl 4 1.87 1.12 0.041 5. BD ( 1) P 1 -Cl 6 /139. BD*( 1) P 1 -Cl 5 1.87 1.12 0.041 7. CR ( 2) P 1 /136. BD*( 1) P 1 - F 2 2.04 9.04 0.126 7. CR ( 2) P 1 /137. BD*( 1) P 1 - F 3 2.04 9.04 0.126 11. CR ( 1) F 2 / 47. RY*( 5) P 1 1.62 27.56 0.189 11. CR ( 1) F 2 /137. BD*( 1) P 1 - F 3 3.50 26.60 0.283 12. CR ( 1) F 3 / 47. RY*( 5) P 1 1.62 27.56 0.189 12. CR ( 1) F 3 /136. BD*( 1) P 1 - F 2 3.50 26.60 0.283 14. CR ( 2)Cl 4 / 44. RY*( 2) P 1 1.20 12.21 0.109 14. CR ( 2)Cl 4 / 49. RY*( 7) P 1 0.75 13.21 0.089 14. CR ( 2)Cl 4 /136. BD*( 1) P 1 - F 2 0.76 12.06 0.089 14. CR ( 2)Cl 4 /137. BD*( 1) P 1 - F 3 0.76 12.06 0.089 19. CR ( 2)Cl 5 / 43. RY*( 1) P 1 0.90 12.21 0.094 19. CR ( 2)Cl 5 / 50. RY*( 8) P 1 0.56 13.21 0.077 19. CR ( 2)Cl 5 /136. BD*( 1) P 1 - F 2 0.76 12.06 0.089 19. CR ( 2)Cl 5 /137. BD*( 1) P 1 - F 3 0.76 12.06 0.089 24. CR ( 2)Cl 6 / 43. RY*( 1) P 1 0.90 12.21 0.094 24. CR ( 2)Cl 6 / 50. RY*( 8) P 1 0.56 13.21 0.077 24. CR ( 2)Cl 6 /136. BD*( 1) P 1 - F 2 0.76 12.06 0.089 24. CR ( 2)Cl 6 /137. BD*( 1) P 1 - F 3 0.76 12.06 0.089 28. LP ( 1) F 2 / 47. RY*( 5) P 1 9.34 3.00 0.149 28. LP ( 1) F 2 / 48. RY*( 6) P 1 1.56 2.15 0.052 28. LP ( 1) F 2 / 54. RY*( 12) P 1 0.87 15.35 0.103 28. LP ( 1) F 2 /137. BD*( 1) P 1 - F 3 12.23 2.04 0.146 28. LP ( 1) F 2 /138. BD*( 1) P 1 -Cl 4 0.59 1.75 0.029 28. LP ( 1) F 2 /139. BD*( 1) P 1 -Cl 5 0.59 1.75 0.029 28. LP ( 1) F 2 /140. BD*( 1) P 1 -Cl 6 0.59 1.75 0.029 29. LP ( 2) F 2 / 43. RY*( 1) P 1 0.74 1.40 0.029 29. LP ( 2) F 2 / 46. RY*( 4) P 1 4.26 1.48 0.071 29. LP ( 2) F 2 /139. BD*( 1) P 1 -Cl 5 4.78 0.96 0.062 29. LP ( 2) F 2 /140. BD*( 1) P 1 -Cl 6 4.78 0.96 0.062 30. LP ( 3) F 2 / 44. RY*( 2) P 1 0.74 1.40 0.029 30. LP ( 3) F 2 / 45. RY*( 3) P 1 4.26 1.48 0.071 30. LP ( 3) F 2 /138. BD*( 1) P 1 -Cl 4 6.37 0.96 0.071 30. LP ( 3) F 2 /139. BD*( 1) P 1 -Cl 5 1.59 0.96 0.036 30. LP ( 3) F 2 /140. BD*( 1) P 1 -Cl 6 1.59 0.96 0.036 31. LP ( 1) F 3 / 47. RY*( 5) P 1 9.34 3.00 0.149 31. LP ( 1) F 3 / 48. RY*( 6) P 1 1.56 2.15 0.052 31. LP ( 1) F 3 / 54. RY*( 12) P 1 0.87 15.35 0.103 31. LP ( 1) F 3 /136. BD*( 1) P 1 - F 2 12.23 2.04 0.146 31. LP ( 1) F 3 /138. BD*( 1) P 1 -Cl 4 0.59 1.75 0.029 31. LP ( 1) F 3 /139. BD*( 1) P 1 -Cl 5 0.59 1.75 0.029 31. LP ( 1) F 3 /140. BD*( 1) P 1 -Cl 6 0.59 1.75 0.029 32. LP ( 2) F 3 / 43. RY*( 1) P 1 0.74 1.40 0.029 32. LP ( 2) F 3 / 46. RY*( 4) P 1 4.26 1.48 0.071 32. LP ( 2) F 3 /139. BD*( 1) P 1 -Cl 5 4.78 0.96 0.062 32. LP ( 2) F 3 /140. BD*( 1) P 1 -Cl 6 4.78 0.96 0.062 33. LP ( 3) F 3 / 44. RY*( 2) P 1 0.74 1.40 0.029 33. LP ( 3) F 3 / 45. RY*( 3) P 1 4.26 1.48 0.071 33. LP ( 3) F 3 /138. BD*( 1) P 1 -Cl 4 6.37 0.96 0.071 33. LP ( 3) F 3 /139. BD*( 1) P 1 -Cl 5 1.59 0.96 0.036 33. LP ( 3) F 3 /140. BD*( 1) P 1 -Cl 6 1.59 0.96 0.036 34. LP ( 1)Cl 4 / 44. RY*( 2) P 1 1.54 1.89 0.049 34. LP ( 1)Cl 4 / 48. RY*( 6) P 1 0.96 1.86 0.038 34. LP ( 1)Cl 4 / 49. RY*( 7) P 1 3.62 2.90 0.092 34. LP ( 1)Cl 4 / 53. RY*( 11) P 1 0.70 2.22 0.035 34. LP ( 1)Cl 4 / 56. RY*( 14) P 1 0.50 15.10 0.078 34. LP ( 1)Cl 4 /136. BD*( 1) P 1 - F 2 1.33 1.75 0.045 34. LP ( 1)Cl 4 /137. BD*( 1) P 1 - F 3 1.33 1.75 0.045 34. LP ( 1)Cl 4 /139. BD*( 1) P 1 -Cl 5 0.76 1.46 0.030 34. LP ( 1)Cl 4 /140. BD*( 1) P 1 -Cl 6 0.76 1.46 0.030 35. LP ( 2)Cl 4 / 45. RY*( 3) P 1 2.63 1.30 0.052 35. LP ( 2)Cl 4 / 47. RY*( 5) P 1 1.12 2.04 0.043 35. LP ( 2)Cl 4 /136. BD*( 1) P 1 - F 2 5.23 1.08 0.069 35. LP ( 2)Cl 4 /137. BD*( 1) P 1 - F 3 5.23 1.08 0.069 36. LP ( 3)Cl 4 / 43. RY*( 1) P 1 7.77 1.22 0.087 36. LP ( 3)Cl 4 / 52. RY*( 10) P 1 1.22 1.55 0.039 36. LP ( 3)Cl 4 /139. BD*( 1) P 1 -Cl 5 8.55 0.78 0.074 36. LP ( 3)Cl 4 /140. BD*( 1) P 1 -Cl 6 8.55 0.78 0.074 37. LP ( 1)Cl 5 / 43. RY*( 1) P 1 1.16 1.89 0.042 37. LP ( 1)Cl 5 / 48. RY*( 6) P 1 0.96 1.86 0.038 37. LP ( 1)Cl 5 / 49. RY*( 7) P 1 0.91 2.90 0.046 37. LP ( 1)Cl 5 / 50. RY*( 8) P 1 2.72 2.90 0.079 37. LP ( 1)Cl 5 / 52. RY*( 10) P 1 0.53 2.22 0.031 37. LP ( 1)Cl 5 /136. BD*( 1) P 1 - F 2 1.33 1.75 0.045 37. LP ( 1)Cl 5 /137. BD*( 1) P 1 - F 3 1.33 1.75 0.045 37. LP ( 1)Cl 5 /138. BD*( 1) P 1 -Cl 4 0.76 1.46 0.030 37. LP ( 1)Cl 5 /140. BD*( 1) P 1 -Cl 6 0.76 1.46 0.030 38. LP ( 2)Cl 5 / 45. RY*( 3) P 1 0.66 1.30 0.026 38. LP ( 2)Cl 5 / 46. RY*( 4) P 1 1.97 1.30 0.045 38. LP ( 2)Cl 5 / 47. RY*( 5) P 1 1.12 2.04 0.043 38. LP ( 2)Cl 5 /136. BD*( 1) P 1 - F 2 5.23 1.08 0.069 38. LP ( 2)Cl 5 /137. BD*( 1) P 1 - F 3 5.23 1.08 0.069 39. LP ( 3)Cl 5 / 43. RY*( 1) P 1 1.94 1.22 0.044 39. LP ( 3)Cl 5 / 44. RY*( 2) P 1 5.83 1.22 0.076 39. LP ( 3)Cl 5 / 53. RY*( 11) P 1 0.92 1.55 0.034 39. LP ( 3)Cl 5 /138. BD*( 1) P 1 -Cl 4 8.55 0.78 0.074 39. LP ( 3)Cl 5 /140. BD*( 1) P 1 -Cl 6 8.55 0.78 0.074 40. LP ( 1)Cl 6 / 43. RY*( 1) P 1 1.16 1.89 0.042 40. LP ( 1)Cl 6 / 48. RY*( 6) P 1 0.96 1.86 0.038 40. LP ( 1)Cl 6 / 49. RY*( 7) P 1 0.91 2.90 0.046 40. LP ( 1)Cl 6 / 50. RY*( 8) P 1 2.72 2.90 0.079 40. LP ( 1)Cl 6 / 52. RY*( 10) P 1 0.53 2.22 0.031 40. LP ( 1)Cl 6 /136. BD*( 1) P 1 - F 2 1.33 1.75 0.045 40. LP ( 1)Cl 6 /137. BD*( 1) P 1 - F 3 1.33 1.75 0.045 40. LP ( 1)Cl 6 /138. BD*( 1) P 1 -Cl 4 0.76 1.46 0.030 40. LP ( 1)Cl 6 /139. BD*( 1) P 1 -Cl 5 0.76 1.46 0.030 41. LP ( 2)Cl 6 / 45. RY*( 3) P 1 0.66 1.30 0.026 41. LP ( 2)Cl 6 / 46. RY*( 4) P 1 1.97 1.30 0.045 41. LP ( 2)Cl 6 / 47. RY*( 5) P 1 1.12 2.04 0.043 41. LP ( 2)Cl 6 /136. BD*( 1) P 1 - F 2 5.23 1.08 0.069 41. LP ( 2)Cl 6 /137. BD*( 1) P 1 - F 3 5.23 1.08 0.069 42. LP ( 3)Cl 6 / 43. RY*( 1) P 1 1.94 1.22 0.044 42. LP ( 3)Cl 6 / 44. RY*( 2) P 1 5.83 1.22 0.076 42. LP ( 3)Cl 6 / 53. RY*( 11) P 1 0.92 1.55 0.034 42. LP ( 3)Cl 6 /138. BD*( 1) P 1 -Cl 4 8.55 0.78 0.074 42. LP ( 3)Cl 6 /139. BD*( 1) P 1 -Cl 5 8.55 0.78 0.074 136. BD*( 1) P 1 - F 2 / 47. RY*( 5) P 1 0.96 0.96 0.096 136. BD*( 1) P 1 - F 2 / 48. RY*( 6) P 1 0.70 0.11 0.028 136. BD*( 1) P 1 - F 2 / 51. RY*( 9) P 1 0.63 0.62 0.064 136. BD*( 1) P 1 - F 2 / 54. RY*( 12) P 1 1.11 13.31 0.395 136. BD*( 1) P 1 - F 2 / 85. RY*( 1)Cl 4 0.54 0.65 0.061 136. BD*( 1) P 1 - F 2 /102. RY*( 1)Cl 5 0.54 0.65 0.061 136. BD*( 1) P 1 - F 2 /119. RY*( 1)Cl 6 0.54 0.65 0.061 137. BD*( 1) P 1 - F 3 / 47. RY*( 5) P 1 0.96 0.96 0.096 137. BD*( 1) P 1 - F 3 / 48. RY*( 6) P 1 0.70 0.11 0.028 137. BD*( 1) P 1 - F 3 / 51. RY*( 9) P 1 0.63 0.62 0.064 137. BD*( 1) P 1 - F 3 / 54. RY*( 12) P 1 1.11 13.31 0.395 137. BD*( 1) P 1 - F 3 / 85. RY*( 1)Cl 4 0.54 0.65 0.061 137. BD*( 1) P 1 - F 3 /102. RY*( 1)Cl 5 0.54 0.65 0.061 137. BD*( 1) P 1 - F 3 /119. RY*( 1)Cl 6 0.54 0.65 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2PCl3) 1. BD ( 1) P 1 - F 2 1.93762 -1.18671 137(g),138(g),139(g),140(g) 47(g) 2. BD ( 1) P 1 - F 3 1.93762 -1.18671 136(g),138(g),139(g),140(g) 47(g) 3. BD ( 1) P 1 -Cl 4 1.93148 -0.85130 136(g),137(g),139(g),140(g) 59(v),72(v) 4. BD ( 1) P 1 -Cl 5 1.93148 -0.85130 136(g),137(g),138(g),140(g) 59(v),72(v) 5. BD ( 1) P 1 -Cl 6 1.93148 -0.85130 136(g),137(g),138(g),139(g) 59(v),72(v) 6. CR ( 1) P 1 2.00000 -79.44503 7. CR ( 2) P 1 1.99981 -8.47598 136(g),137(g) 8. CR ( 3) P 1 1.99997 -5.65110 9. CR ( 4) P 1 1.99997 -5.65110 10. CR ( 5) P 1 1.99996 -5.64695 11. CR ( 1) F 2 1.99995 -26.03220 137(v),47(v) 12. CR ( 1) F 3 1.99995 -26.03220 136(v),47(v) 13. CR ( 1)Cl 4 2.00000 -103.78043 14. CR ( 2)Cl 4 1.99983 -11.49896 44(v),136(v),137(v),49(v) 15. CR ( 3)Cl 4 1.99999 -8.08101 16. CR ( 4)Cl 4 1.99990 -8.08256 17. CR ( 5)Cl 4 1.99999 -8.08076 18. CR ( 1)Cl 5 2.00000 -103.78043 19. CR ( 2)Cl 5 1.99983 -11.49896 43(v),136(v),137(v),50(v) 20. CR ( 3)Cl 5 1.99992 -8.08217 21. CR ( 4)Cl 5 1.99997 -8.08139 22. CR ( 5)Cl 5 1.99999 -8.08076 23. CR ( 1)Cl 6 2.00000 -103.78043 24. CR ( 2)Cl 6 1.99983 -11.49896 43(v),136(v),137(v),50(v) 25. CR ( 3)Cl 6 1.99992 -8.08217 26. CR ( 4)Cl 6 1.99997 -8.08139 27. CR ( 5)Cl 6 1.99999 -8.08076 28. LP ( 1) F 2 1.98995 -1.47596 137(v),47(v),48(v),54(v) 138(v),139(v),140(v) 29. LP ( 2) F 2 1.97519 -0.68939 139(v),140(v),46(v),43(v) 30. LP ( 3) F 2 1.97519 -0.68939 138(v),45(v),139(v),140(v) 44(v) 31. LP ( 1) F 3 1.98995 -1.47596 136(v),47(v),48(v),54(v) 138(v),139(v),140(v) 32. LP ( 2) F 3 1.97519 -0.68939 139(v),140(v),46(v),43(v) 33. LP ( 3) F 3 1.97519 -0.68939 138(v),45(v),139(v),140(v) 44(v) 34. LP ( 1)Cl 4 1.99517 -1.18655 49(v),44(v),136(v),137(v) 48(v),139(v),140(v),53(v) 56(v) 35. LP ( 2)Cl 4 1.97821 -0.51512 136(v),137(v),45(v),47(v) 36. LP ( 3)Cl 4 1.94052 -0.51079 139(v),140(v),43(v),52(v) 37. LP ( 1)Cl 5 1.99517 -1.18655 50(v),136(v),137(v),43(v) 48(v),49(v),138(v),140(v) 52(v) 38. LP ( 2)Cl 5 1.97821 -0.51512 136(v),137(v),46(v),47(v) 45(v) 39. LP ( 3)Cl 5 1.94052 -0.51079 138(v),140(v),44(v),43(v) 53(v) 40. LP ( 1)Cl 6 1.99517 -1.18655 50(v),136(v),137(v),43(v) 48(v),49(v),138(v),139(v) 52(v) 41. LP ( 2)Cl 6 1.97821 -0.51512 136(v),137(v),46(v),47(v) 45(v) 42. LP ( 3)Cl 6 1.94052 -0.51079 138(v),139(v),44(v),43(v) 53(v) 43. RY*( 1) P 1 0.02953 0.70729 44. RY*( 2) P 1 0.02953 0.70729 45. RY*( 3) P 1 0.01315 0.78607 46. RY*( 4) P 1 0.01315 0.78607 47. RY*( 5) P 1 0.00912 1.52522 48. RY*( 6) P 1 0.00424 0.67355 49. RY*( 7) P 1 0.00269 1.71354 50. RY*( 8) P 1 0.00269 1.71354 51. RY*( 9) P 1 0.00062 1.18831 52. RY*( 10) P 1 0.00040 1.03548 53. RY*( 11) P 1 0.00040 1.03548 54. RY*( 12) P 1 0.00000 13.87505 55. RY*( 13) P 1 0.00000 158.50252 56. RY*( 14) P 1 0.00000 13.91385 57. RY*( 15) P 1 0.00000 13.91385 58. RY*( 16) P 1 0.00000 14.16562 59. RY*( 1) F 2 0.00251 1.99031 60. RY*( 2) F 2 0.00045 1.38618 61. RY*( 3) F 2 0.00045 1.38618 62. RY*( 4) F 2 0.00014 3.01344 63. RY*( 5) F 2 0.00002 3.42337 64. RY*( 6) F 2 0.00000 6.68262 65. RY*( 7) F 2 0.00000 6.68262 66. RY*( 8) F 2 0.00000 6.32881 67. RY*( 9) F 2 0.00000 4.17542 68. RY*( 10) F 2 0.00000 4.17605 69. RY*( 11) F 2 0.00000 4.17605 70. RY*( 12) F 2 0.00000 4.17542 71. RY*( 13) F 2 0.00000 68.44150 72. RY*( 1) F 3 0.00251 1.99031 73. RY*( 2) F 3 0.00045 1.38618 74. RY*( 3) F 3 0.00045 1.38618 75. RY*( 4) F 3 0.00014 3.01344 76. RY*( 5) F 3 0.00002 3.42337 77. RY*( 6) F 3 0.00000 6.68262 78. RY*( 7) F 3 0.00000 6.68262 79. RY*( 8) F 3 0.00000 6.32881 80. RY*( 9) F 3 0.00000 4.17542 81. RY*( 10) F 3 0.00000 4.17605 82. RY*( 11) F 3 0.00000 4.17605 83. RY*( 12) F 3 0.00000 4.17542 84. RY*( 13) F 3 0.00000 68.44150 85. RY*( 1)Cl 4 0.00043 1.21996 86. RY*( 2)Cl 4 0.00040 0.88825 87. RY*( 3)Cl 4 0.00025 2.05063 88. RY*( 4)Cl 4 0.00018 0.94224 89. RY*( 5)Cl 4 0.00011 0.95190 90. RY*( 6)Cl 4 0.00004 0.78309 91. RY*( 7)Cl 4 0.00003 4.30018 92. RY*( 8)Cl 4 0.00001 0.74956 93. RY*( 9)Cl 4 0.00001 3.38798 94. RY*( 10)Cl 4 0.00002 1.09206 95. RY*( 11)Cl 4 0.00000 26.22872 96. RY*( 12)Cl 4 0.00000 25.05265 97. RY*( 13)Cl 4 0.00000 1.12924 98. RY*( 14)Cl 4 0.00000 17.20430 99. RY*( 15)Cl 4 0.00000 211.86837 100. RY*( 16)Cl 4 0.00000 24.26509 101. RY*( 17)Cl 4 0.00000 2.42117 102. RY*( 1)Cl 5 0.00043 1.21996 103. RY*( 2)Cl 5 0.00040 0.88825 104. RY*( 3)Cl 5 0.00025 2.05063 105. RY*( 4)Cl 5 0.00018 0.94224 106. RY*( 5)Cl 5 0.00011 0.95190 107. RY*( 6)Cl 5 0.00003 4.23144 108. RY*( 7)Cl 5 0.00004 0.85183 109. RY*( 8)Cl 5 0.00002 1.10696 110. RY*( 9)Cl 5 0.00001 3.37325 111. RY*( 10)Cl 5 0.00001 0.74938 112. RY*( 11)Cl 5 0.00000 24.71806 113. RY*( 12)Cl 5 0.00000 25.05265 114. RY*( 13)Cl 5 0.00000 1.13028 115. RY*( 14)Cl 5 0.00000 211.87082 116. RY*( 15)Cl 5 0.00000 2.42051 117. RY*( 16)Cl 5 0.00000 25.77443 118. RY*( 17)Cl 5 0.00000 17.20280 119. RY*( 1)Cl 6 0.00043 1.21996 120. RY*( 2)Cl 6 0.00040 0.88825 121. RY*( 3)Cl 6 0.00025 2.05063 122. RY*( 4)Cl 6 0.00018 0.94224 123. RY*( 5)Cl 6 0.00011 0.95190 124. RY*( 6)Cl 6 0.00003 4.23144 125. RY*( 7)Cl 6 0.00004 0.85183 126. RY*( 8)Cl 6 0.00002 1.10696 127. RY*( 9)Cl 6 0.00001 3.37325 128. RY*( 10)Cl 6 0.00001 0.74938 129. RY*( 11)Cl 6 0.00000 24.71806 130. RY*( 12)Cl 6 0.00000 25.05265 131. RY*( 13)Cl 6 0.00000 1.13028 132. RY*( 14)Cl 6 0.00000 211.87082 133. RY*( 15)Cl 6 0.00000 2.42051 134. RY*( 16)Cl 6 0.00000 25.77443 135. RY*( 17)Cl 6 0.00000 17.20280 136. BD*( 1) P 1 - F 2 0.15060 0.56516 137(g),138(g),139(g),140(g) 54(g),47(g),48(g),51(g) 85(v),102(v),119(v) 137. BD*( 1) P 1 - F 3 0.15060 0.56516 136(g),138(g),139(g),140(g) 54(g),47(g),48(g),51(g) 85(v),102(v),119(v) 138. BD*( 1) P 1 -Cl 4 0.09693 0.27146 139. BD*( 1) P 1 -Cl 5 0.09693 0.27146 140. BD*( 1) P 1 -Cl 6 0.09693 0.27146 ------------------------------- Total Lewis 83.29081 ( 99.1557%) Valence non-Lewis 0.59198 ( 0.7047%) Rydberg non-Lewis 0.11721 ( 0.1395%) ------------------------------- Total unit 1 84.00000 (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 --- -3.3720 -3.3719 -2.8078 -0.0040 -0.0025 -0.0025 Low frequencies --- 121.4110 121.4110 333.5518 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 E' E' A2" Frequencies -- 121.4110 121.4110 333.5518 Red. masses -- 29.5501 29.5501 26.7832 Frc consts -- 0.2566 0.2566 1.7557 IR Inten -- 0.4041 0.4041 6.4974 Atom AN X Y Z X Y Z X Y Z 1 15 -0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.49 2 9 -0.41 -0.01 0.00 -0.01 0.41 0.00 0.00 0.00 0.48 3 9 -0.41 -0.01 0.00 -0.01 0.41 0.00 0.00 0.00 0.48 4 17 0.61 0.00 0.00 0.01 0.23 0.00 0.00 0.00 -0.32 5 17 -0.01 0.37 0.00 -0.36 -0.40 0.00 0.00 0.00 -0.32 6 17 -0.02 -0.36 0.00 0.36 -0.41 0.00 0.00 0.00 -0.32 4 5 6 E" E" A1' Frequencies -- 356.0043 356.0043 390.4493 Red. masses -- 22.2282 22.2282 33.6936 Frc consts -- 1.6598 1.6598 3.0264 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.63 0.00 -0.63 0.00 0.00 0.00 0.00 -0.20 3 9 0.00 0.63 0.00 0.63 0.00 0.00 0.00 0.00 0.20 4 17 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.55 0.00 5 17 0.00 0.00 0.18 0.00 0.00 -0.32 0.48 -0.28 0.00 6 17 0.00 0.00 0.18 0.00 0.00 0.32 -0.48 -0.28 0.00 7 8 9 E' E' A1' Frequencies -- 411.4804 411.4804 629.5455 Red. masses -- 23.9479 23.9479 19.3973 Frc consts -- 2.3890 2.3890 4.5294 IR Inten -- 17.2305 17.2305 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.16 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 2 9 -0.02 0.58 0.00 0.58 0.02 0.00 0.00 0.00 0.70 3 9 -0.02 0.58 0.00 0.58 0.02 0.00 0.00 0.00 -0.70 4 17 0.00 -0.43 0.00 0.10 -0.02 0.00 0.00 0.09 0.00 5 17 0.24 -0.04 0.00 -0.29 0.23 0.00 0.08 -0.05 0.00 6 17 -0.22 -0.02 0.00 -0.31 -0.23 0.00 -0.08 -0.05 0.00 10 11 12 E' E' A2" Frequencies -- 634.6507 634.6507 878.6768 Red. masses -- 31.2403 31.2403 23.9956 Frc consts -- 7.4137 7.4137 10.9154 IR Inten -- 335.6507 335.6507 295.4993 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.88 0.00 0.88 0.01 0.00 0.00 0.00 0.65 2 9 0.00 -0.14 0.00 -0.14 0.00 0.00 0.00 0.00 -0.54 3 9 0.00 -0.14 0.00 -0.14 0.00 0.00 0.00 0.00 -0.54 4 17 0.00 -0.35 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 5 17 0.13 -0.14 0.00 -0.28 0.12 0.00 0.00 0.00 0.00 6 17 -0.12 -0.13 0.00 -0.28 -0.13 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 173.87713 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1117.484901117.484901523.91292 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07751 0.07751 0.05684 Rotational constants (GHZ): 1.61500 1.61500 1.18428 Zero-point vibrational energy 31577.3 (Joules/Mol) 7.54716 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.68 174.68 479.91 512.21 512.21 (Kelvin) 561.77 592.03 592.03 905.77 913.12 913.12 1264.22 Zero-point correction= 0.012027 (Hartree/Particle) Thermal correction to Energy= 0.018740 Thermal correction to Enthalpy= 0.019684 Thermal correction to Gibbs Free Energy= -0.018659 Sum of electronic and zero-point Energies= -1919.170393 Sum of electronic and thermal Energies= -1919.163680 Sum of electronic and thermal Enthalpies= -1919.162736 Sum of electronic and thermal Free Energies= -1919.201079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.760 22.358 80.699 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.367 Rotational 0.889 2.981 25.472 Vibrational 9.982 16.396 13.860 Vibration 1 0.609 1.931 3.078 Vibration 2 0.609 1.931 3.078 Vibration 3 0.715 1.609 1.243 Vibration 4 0.732 1.563 1.140 Vibration 5 0.732 1.563 1.140 Vibration 6 0.758 1.491 0.998 Vibration 7 0.775 1.445 0.921 Vibration 8 0.775 1.445 0.921 Q Log10(Q) Ln(Q) Total Bot 0.382214D+09 8.582307 19.761492 Total V=0 0.130139D+15 14.114408 32.499625 Vib (Bot) 0.515313D-04 -4.287929 -9.873321 Vib (Bot) 1 0.168263D+01 0.225990 0.520361 Vib (Bot) 2 0.168263D+01 0.225990 0.520361 Vib (Bot) 3 0.558944D+00 -0.252632 -0.581707 Vib (Bot) 4 0.516220D+00 -0.287165 -0.661222 Vib (Bot) 5 0.516220D+00 -0.287165 -0.661223 Vib (Bot) 6 0.459659D+00 -0.337565 -0.777271 Vib (Bot) 7 0.429488D+00 -0.367049 -0.845161 Vib (Bot) 8 0.429488D+00 -0.367049 -0.845161 Vib (V=0) 0.175458D+02 1.244172 2.864812 Vib (V=0) 1 0.225535D+01 0.353214 0.813306 Vib (V=0) 2 0.225535D+01 0.353214 0.813306 Vib (V=0) 3 0.124995D+01 0.096891 0.223100 Vib (V=0) 4 0.121867D+01 0.085885 0.197758 Vib (V=0) 5 0.121867D+01 0.085885 0.197758 Vib (V=0) 6 0.117918D+01 0.071580 0.164820 Vib (V=0) 7 0.115914D+01 0.064134 0.147675 Vib (V=0) 8 0.115914D+01 0.064134 0.147675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.901195D+08 7.954819 18.316647 Rotational 0.823032D+05 4.915417 11.318166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000041449 3 9 0.000000000 0.000000000 -0.000041449 4 17 0.000000000 0.000039745 0.000000000 5 17 0.000034420 -0.000019872 0.000000000 6 17 -0.000034420 -0.000019872 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041449 RMS 0.000021311 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 P 0.000000( 1) 0.000000( 7) 0.000000( 13) 2 F 0.000000( 2) 0.000000( 8) 0.000041( 14) 3 F 0.000000( 3) 0.000000( 9) -0.000041( 15) 4 Cl 0.000000( 4) 0.000040( 10) 0.000000( 16) 5 Cl 0.000034( 5) -0.000020( 11) 0.000000( 17) 6 Cl -0.000034( 6) -0.000020( 12) 0.000000( 18) ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000041449 RMS 0.000021311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 X2 X3 X4 X5 X1 0.06883 X2 0.00670 0.06883 X3 0.01020 0.01020 0.01440 X4 -0.01780 -0.01780 0.00070 0.15850 X5 -0.01780 -0.01780 0.00070 -0.00836 0.15850 Y1 0.00000 0.00000 0.00000 0.01616 -0.01616 Y2 0.00000 0.00000 0.00000 0.00254 -0.00254 Y3 0.01616 0.01616 0.00791 -0.08320 -0.00268 Y4 -0.01616 -0.01616 -0.00791 0.00268 0.08320 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.02879 -0.02879 0.00000 0.00000 0.00000 Z3 -0.02879 0.02879 0.00000 0.00000 0.00000 Y1 Y2 Y3 Y4 Z1 Y1 0.06883 Y2 -0.02713 0.20653 Y3 0.00087 -0.00534 0.06243 Y4 0.00087 -0.00534 0.00372 0.06243 Z1 -0.03325 0.00000 0.00000 0.00000 0.05507 Z2 0.01662 0.00000 0.00000 0.00000 0.00171 Z3 0.01662 0.00000 0.00000 0.00000 0.00171 Z2 Z3 Z2 0.05507 Z3 0.00171 0.05507 ITU= 0 Eigenvalues --- -0.00001 -0.00001 0.01108 0.01592 0.02647 Eigenvalues --- 0.05849 0.06500 0.09739 0.11549 0.21051 Eigenvalues --- 0.21628 0.21787 Eigenvalue 1 is -1.19D-05 should be greater than 0.000000 Eigenvector: Z3 Z2 X1 X2 Z1 1 -0.51863 0.51863 -0.48065 0.48065 0.00000 X3 Y3 Y4 X4 X5 1 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalue 2 is -1.04D-05 should be greater than 0.000000 Eigenvector: X3 Y4 Y3 X4 X5 1 0.57735 0.50000 -0.50000 -0.28868 -0.28868 Y2 X1 X2 Z3 Z2 1 0.00000 0.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.30073 0.00003 0.00000 0.00016 0.00016 3.30089 X5 -3.30073 -0.00003 0.00000 -0.00016 -0.00016 -3.30089 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.81135 0.00004 0.00000 0.00018 0.00018 3.81153 Y3 -1.90568 -0.00002 0.00000 -0.00009 -0.00009 -1.90577 Y4 -1.90568 -0.00002 0.00000 -0.00009 -0.00009 -1.90577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.095566D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0 -DE/DX = 0.0 ! ! X2 0.0 -DE/DX = 0.0 ! ! X3 0.0 -DE/DX = 0.0 ! ! X4 1.7467 -DE/DX = 0.0 ! ! X5 -1.7467 -DE/DX = 0.0 ! ! Y1 0.0 -DE/DX = 0.0 ! ! Y2 2.0169 -DE/DX = 0.0 ! ! Y3 -1.0084 -DE/DX = 0.0 ! ! Y4 -1.0084 -DE/DX = 0.0 ! ! Z1 0.0 -DE/DX = 0.0 ! ! Z2 0.0 -DE/DX = 0.0 ! ! Z3 0.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RMP2-FC\6-311G(d,p)\Cl3F2P1\SCAN-USER-1\01-No v-2010\1\\# freq mp2/6-311g(d,p) geom=connectivity pop=(full,nbo)\\tra ns-PF2Cl3freq\\0,1\P,0,0.,0.,0.\F,0,X1,0.,1.618694\F,0,X2,Y1,-1.618694 \Cl,0,X3,Y2,Z1\Cl,0,X4,Y3,Z2\Cl,0,X5,Y4,Z3\\X1=0.\X2=0.\X3=0.\X4=1.746 669\X5=-1.746669\Y1=0.\Y2=2.016879\Y3=-1.00844\Y4=-1.00844\Z1=0.\Z2=0. \Z3=0.\\Version=EM64L-G09RevB.01\State=1-A1'\HF=-1918.2359659\MP2=-191 9.18242\RMSD=7.201e-09\RMSF=2.131e-05\ZeroPoint=0.0120272\Thermal=0.01 874\Dipole=0.,0.,0.\DipoleDeriv=2.9677864,0.,0.,0.,2.9677864,0.,0.,0., 2.4903942,-0.6167768,0.,0.,0.,-0.6167768,0.,0.,0.,-1.0102312,-0.616776 8,0.,0.,0.,-0.6167768,0.,0.,0.,-1.0102312,-0.2486433,-0.0000001,0.,-0. 0000001,-0.907512,0.,0.,0.,-0.1566439,-0.7427947,0.2852986,0.,0.285298 6,-0.4133605,0.,0.,0.,-0.1566439,-0.7427949,-0.2852985,0.,-0.2852985,- 0.4133603,0.,0.,0.,-0.1566439\Polar=55.7402725,0.,55.7402725,0.,0.,34. 2112092\PG=D03H [O(P1),C3(F1.F1),3C2(Cl1)]\NImag=0\\0.36696727,0.,0.36 696727,0.,0.,0.52430791,-0.05013780,0.,0.,0.06882924,0.,-0.05013780,0. ,0.,0.06882924,0.,0.,-0.22806611,0.,0.,0.27938193,-0.05013780,0.,0.,0. 00670438,0.,0.,0.06882924,0.,-0.05013780,0.,0.,0.00670438,0.,0.,0.0688 2924,0.,0.,-0.22806611,0.,0.,0.00233025,0.,0.,0.27938193,-0.03619449,- 0.00000002,0.,0.01019895,0.,0.,0.01019895,0.,0.,0.01439590,-0.00000002 ,-0.14159996,0.,0.,-0.02712949,0.02013745,0.,-0.02712949,-0.02013745,0 .00000003,0.20653276,0.,0.,-0.02272523,0.,0.03324709,-0.01788202,0.,-0 .03324709,-0.01788202,0.,0.,0.05506711,-0.11524857,0.04564192,0.,-0.01 779738,0.01616369,0.01743954,-0.01779738,0.01616369,-0.01743954,0.0007 0035,0.00254368,0.,0.15849851,0.04564192,-0.06254587,0.,0.01616369,0.0 0086683,-0.01006873,0.01616369,0.00086683,0.01006873,0.00791315,-0.005 33691,0.,-0.08319772,0.06243014,0.,0.,-0.02272523,0.02879282,-0.016623 55,-0.01788202,-0.02879282,0.01662355,-0.01788202,0.,0.,0.00171108,0., 0.,0.05506712,-0.11524861,-0.04564190,0.,-0.01779739,-0.01616368,-0.01 743955,-0.01779739,-0.01616368,0.01743955,0.00070035,-0.00254368,0.,-0 .00835554,-0.00268473,0.,0.15849857,-0.04564190,-0.06254584,0.,-0.0161 6368,0.00086684,-0.01006872,-0.01616368,0.00086684,0.01006872,-0.00791 315,-0.00533691,0.,0.00268474,0.00371898,0.,0.08319768,0.06243009,0.,0 .,-0.02272523,-0.02879283,-0.01662354,-0.01788202,0.02879283,0.0166235 4,-0.01788202,0.,0.,0.00171108,0.,0.,0.00171108,0.,0.,0.05506712\\0.,0 .,0.,0.,0.,-0.00004145,0.,0.,0.00004145,0.,-0.00003974,0.,-0.00003442, 0.00001987,0.,0.00003442,0.00001987,0.\\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 18 minutes 44.4 seconds. File lengths (MBytes): RWF= 3894 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 1 12:10:35 2010.