Entering Link 1 = C:\G09W\l1.exe PID= 3968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2010 ****************************************** %chk=F:\Computational Lab\Module 2\StuartHaylock_SiOSi_freq.chk ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- SiO Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0.00109 0.00189 1.63973 O 0.00327 0.00566 0. Si 0.00109 0.00189 -1.63973 Cl -1.01474 -1.75576 2.32442 Cl -1.01474 1.75566 2.33335 Cl 2.02781 -0.00278 2.33333 Cl 2.02781 -0.00278 -2.33333 Cl -1.01474 1.75566 -2.33335 Cl -1.01474 -1.75576 -2.32442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001086 0.001886 1.639734 2 8 0 0.003268 0.005663 0.000000 3 14 0 0.001086 0.001886 -1.639734 4 17 0 -1.014737 -1.755760 2.324421 5 17 0 -1.014737 1.755657 2.333353 6 17 0 2.027811 -0.002783 2.333330 7 17 0 2.027811 -0.002783 -2.333330 8 17 0 -1.014737 1.755657 -2.333353 9 17 0 -1.014737 -1.755760 -2.324421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.639740 0.000000 3 Si 3.279468 1.639740 0.000000 4 Cl 2.142431 3.088993 4.453733 0.000000 5 Cl 2.142129 3.089231 4.460160 3.511428 0.000000 6 Cl 2.142128 3.089219 4.460143 3.511425 3.514144 7 Cl 4.460143 3.089219 2.142128 5.833067 5.841844 8 Cl 4.460160 3.089231 2.142129 5.833087 4.666706 9 Cl 4.453733 3.088993 2.142431 4.648842 5.833087 6 7 8 9 6 Cl 0.000000 7 Cl 4.666660 0.000000 8 Cl 5.841844 3.514144 0.000000 9 Cl 5.833067 3.511425 3.511428 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001086 0.001886 1.639734 2 8 0 0.003268 0.005663 0.000000 3 14 0 0.001086 0.001886 -1.639734 4 17 0 -1.014737 -1.755760 2.324421 5 17 0 -1.014737 1.755657 2.333353 6 17 0 2.027811 -0.002783 2.333330 7 17 0 2.027811 -0.002783 -2.333330 8 17 0 -1.014737 1.755657 -2.333353 9 17 0 -1.014737 -1.755760 -2.324421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5857547 0.2936871 0.2935348 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.8785438919 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 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 (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921807041 A.U. after 12 cycles Convg = 0.5447D-08 -V/T = 2.5427 Range of M.O.s used for correlation: 1 73 NBasis= 73 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 73 NOA= 29 NOB= 29 NVA= 44 NVB= 44 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111 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=4450851. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 7.09D-15 5.56D-09 XBig12= 1.05D+02 3.64D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 7.09D-15 5.56D-09 XBig12= 1.08D+01 4.94D-01. 18 vectors produced by pass 2 Test12= 7.09D-15 5.56D-09 XBig12= 1.15D-01 7.68D-02. 18 vectors produced by pass 3 Test12= 7.09D-15 5.56D-09 XBig12= 6.64D-04 6.72D-03. 18 vectors produced by pass 4 Test12= 7.09D-15 5.56D-09 XBig12= 2.50D-06 3.48D-04. 13 vectors produced by pass 5 Test12= 7.09D-15 5.56D-09 XBig12= 2.09D-09 8.22D-06. 6 vectors produced by pass 6 Test12= 7.09D-15 5.56D-09 XBig12= 1.56D-12 2.86D-07. 3 vectors produced by pass 7 Test12= 7.09D-15 5.56D-09 XBig12= 1.85D-15 1.20D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 86.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23328 -1.09789 -0.90201 -0.89203 -0.86468 Alpha occ. eigenvalues -- -0.86452 -0.86385 -0.86368 -0.68533 -0.54789 Alpha occ. eigenvalues -- -0.51795 -0.50373 -0.50367 -0.45961 -0.45947 Alpha occ. eigenvalues -- -0.41391 -0.41383 -0.39734 -0.38403 -0.38075 Alpha occ. eigenvalues -- -0.38074 -0.38059 -0.38058 -0.36593 -0.36578 Alpha occ. eigenvalues -- -0.36445 -0.36439 -0.35913 -0.35874 Alpha virt. eigenvalues -- -0.12307 -0.10241 -0.02861 -0.02819 -0.01036 Alpha virt. eigenvalues -- 0.00976 0.01006 0.05539 0.21069 0.21080 Alpha virt. eigenvalues -- 0.28203 0.31131 0.31180 0.39109 0.54254 Alpha virt. eigenvalues -- 0.54258 0.65149 0.65239 0.66460 0.67164 Alpha virt. eigenvalues -- 0.68406 0.68430 0.69595 0.69623 0.71652 Alpha virt. eigenvalues -- 0.72048 0.73375 0.73387 0.75584 0.76244 Alpha virt. eigenvalues -- 0.76568 0.76609 0.82106 0.82128 0.90451 Alpha virt. eigenvalues -- 1.43332 4.32967 6.88023 6.88137 7.04870 Alpha virt. eigenvalues -- 7.06427 7.57713 10.57996 12.59421 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23328 -1.09789 -0.90201 -0.89203 -0.86468 1 1 Si 1S 0.00002 0.09527 0.13859 0.10223 0.00000 2 2S 0.00106 0.02738 0.08012 0.05045 0.00000 3 3PX 0.00000 0.00009 0.00003 -0.00002 -0.07273 4 3PY 0.00000 0.00015 0.00006 -0.00003 0.04214 5 3PZ -0.00028 -0.07583 0.02910 0.05804 0.00000 6 4PX 0.00000 0.00000 -0.00009 -0.00002 0.00526 7 4PY 0.00000 0.00001 -0.00016 -0.00003 -0.00305 8 4PZ -0.00047 0.02005 -0.02054 0.00151 0.00000 9 2 O 1S 0.99878 -0.23182 0.00000 0.04153 0.00000 10 2S 0.00666 0.47760 0.00000 -0.08121 0.00000 11 3S -0.00415 0.48540 0.00000 -0.12115 0.00000 12 4PX 0.00000 -0.00039 0.00000 0.00005 -0.01975 13 4PY -0.00001 -0.00068 0.00000 0.00009 0.01144 14 4PZ 0.00000 0.00000 0.07958 0.00000 0.00000 15 5PX 0.00000 -0.00016 0.00000 0.00001 0.00049 16 5PY 0.00001 -0.00027 0.00000 0.00002 -0.00029 17 5PZ 0.00000 0.00000 0.00588 0.00000 0.00000 18 3 Si 1S 0.00002 0.09527 -0.13859 0.10223 0.00000 19 2S 0.00106 0.02738 -0.08012 0.05045 0.00000 20 3PX 0.00000 0.00009 -0.00003 -0.00002 -0.07273 21 3PY 0.00000 0.00015 -0.00006 -0.00003 0.04214 22 3PZ 0.00028 0.07583 0.02910 -0.05804 0.00000 23 4PX 0.00000 0.00000 0.00009 -0.00002 0.00526 24 4PY 0.00000 0.00001 0.00016 -0.00003 -0.00305 25 4PZ 0.00047 -0.02005 -0.02054 -0.00151 0.00000 26 4 Cl 1S 0.00009 0.01760 0.20969 0.21755 -0.00038 27 2S -0.00026 0.00386 0.13404 0.14212 -0.00027 28 3PX 0.00001 0.00372 0.02197 0.02128 -0.00387 29 3PY 0.00001 0.00644 0.03801 0.03682 0.00217 30 3PZ -0.00005 -0.00353 -0.01435 -0.01162 0.00002 31 4PX -0.00006 -0.00049 0.01329 0.01356 -0.00209 32 4PY -0.00010 -0.00084 0.02300 0.02346 0.00115 33 4PZ 0.00020 -0.00517 -0.00489 -0.00847 0.00002 34 5 Cl 1S 0.00009 0.01759 0.21064 0.21871 0.29080 35 2S -0.00026 0.00381 0.13485 0.14295 0.20678 36 3PX 0.00001 0.00372 0.02204 0.02138 0.01921 37 3PY -0.00001 -0.00641 -0.03806 -0.03691 -0.03756 38 3PZ -0.00005 -0.00356 -0.01460 -0.01187 -0.01580 39 4PX -0.00006 -0.00051 0.01343 0.01365 0.01722 40 4PY 0.00010 0.00087 -0.02312 -0.02355 -0.03206 41 4PZ 0.00020 -0.00515 -0.00508 -0.00865 -0.01420 42 6 Cl 1S 0.00009 0.01759 0.21063 0.21870 -0.29043 43 2S -0.00026 0.00381 0.13484 0.14295 -0.20652 44 3PX -0.00001 -0.00741 -0.04398 -0.04265 0.04208 45 3PY 0.00000 0.00002 0.00009 0.00010 0.00211 46 3PZ -0.00005 -0.00356 -0.01459 -0.01186 0.01578 47 4PX 0.00011 0.00101 -0.02674 -0.02722 0.03633 48 4PY 0.00000 -0.00001 0.00010 0.00007 0.00109 49 4PZ 0.00020 -0.00515 -0.00508 -0.00865 0.01419 50 7 Cl 1S 0.00009 0.01759 -0.21063 0.21870 -0.29043 51 2S -0.00026 0.00381 -0.13484 0.14295 -0.20652 52 3PX -0.00001 -0.00741 0.04398 -0.04265 0.04208 53 3PY 0.00000 0.00002 -0.00009 0.00010 0.00211 54 3PZ 0.00005 0.00356 -0.01459 0.01186 -0.01578 55 4PX 0.00011 0.00101 0.02674 -0.02722 0.03633 56 4PY 0.00000 -0.00001 -0.00010 0.00007 0.00109 57 4PZ -0.00020 0.00515 -0.00508 0.00865 -0.01419 58 8 Cl 1S 0.00009 0.01759 -0.21064 0.21871 0.29080 59 2S -0.00026 0.00381 -0.13485 0.14295 0.20678 60 3PX 0.00001 0.00372 -0.02204 0.02138 0.01921 61 3PY -0.00001 -0.00641 0.03806 -0.03691 -0.03756 62 3PZ 0.00005 0.00356 -0.01460 0.01187 0.01580 63 4PX -0.00006 -0.00051 -0.01343 0.01365 0.01722 64 4PY 0.00010 0.00087 0.02312 -0.02355 -0.03206 65 4PZ -0.00020 0.00515 -0.00508 0.00865 0.01420 66 9 Cl 1S 0.00009 0.01760 -0.20969 0.21755 -0.00038 67 2S -0.00026 0.00386 -0.13404 0.14212 -0.00027 68 3PX 0.00001 0.00372 -0.02197 0.02128 -0.00387 69 3PY 0.00001 0.00644 -0.03801 0.03682 0.00217 70 3PZ 0.00005 0.00353 -0.01435 0.01162 -0.00002 71 4PX -0.00006 -0.00049 -0.01329 0.01356 -0.00209 72 4PY -0.00010 -0.00084 -0.02300 0.02346 0.00115 73 4PZ -0.00020 0.00517 -0.00489 0.00847 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.86452 -0.86385 -0.86368 -0.68533 -0.54789 1 1 Si 1S 0.00022 0.00000 0.00024 0.20147 0.23238 2 2S 0.00017 0.00000 0.00007 0.07440 0.23078 3 3PX -0.04209 -0.07336 -0.04244 0.00022 -0.00025 4 3PY -0.07264 0.04251 -0.07325 0.00038 -0.00042 5 3PZ -0.00014 0.00000 -0.00016 -0.11526 0.10524 6 4PX 0.00305 0.01969 0.01134 -0.00010 -0.00008 7 4PY 0.00526 -0.01141 0.01958 -0.00017 -0.00013 8 4PZ 0.00005 0.00000 0.00007 0.01780 0.04660 9 2 O 1S 0.00012 0.00000 0.00000 0.00000 0.03896 10 2S -0.00024 0.00000 0.00000 0.00000 -0.07993 11 3S -0.00038 0.00000 0.00000 0.00000 -0.15118 12 4PX -0.01144 0.00000 0.00000 0.00000 -0.00046 13 4PY -0.01974 0.00000 0.00000 0.00000 -0.00079 14 4PZ 0.00000 0.00000 0.00010 0.51118 0.00000 15 5PX 0.00027 0.00000 0.00000 0.00000 -0.00027 16 5PY 0.00046 0.00000 0.00000 0.00000 -0.00046 17 5PZ 0.00000 0.00000 0.00011 0.23028 0.00000 18 3 Si 1S 0.00022 0.00000 -0.00024 -0.20147 0.23238 19 2S 0.00017 0.00000 -0.00007 -0.07440 0.23078 20 3PX -0.04209 0.07336 0.04244 -0.00022 -0.00025 21 3PY -0.07264 -0.04251 0.07325 -0.00038 -0.00042 22 3PZ 0.00014 0.00000 -0.00016 -0.11526 -0.10524 23 4PX 0.00305 -0.01969 -0.01134 0.00010 -0.00008 24 4PY 0.00526 0.01141 -0.01958 0.00017 -0.00013 25 4PZ -0.00005 0.00000 0.00007 0.01780 -0.04660 26 4 Cl 1S 0.33608 -0.00038 0.33731 -0.09516 -0.11971 27 2S 0.23897 -0.00028 0.24646 -0.08625 -0.13511 28 3PX 0.02439 -0.00301 0.02423 0.01240 0.06555 29 3PY 0.04222 0.00167 0.04194 0.02146 0.11341 30 3PZ -0.01803 0.00002 -0.01798 -0.01849 -0.02439 31 4PX 0.02107 -0.00528 0.02268 0.00462 0.04571 32 4PY 0.03646 0.00299 0.03926 0.00799 0.07909 33 4PZ -0.01626 0.00002 -0.01638 -0.01359 -0.02040 34 5 Cl 1S -0.16700 0.29194 -0.16775 -0.09527 -0.11960 35 2S -0.11881 0.21337 -0.12261 -0.08625 -0.13503 36 3PX -0.01543 0.01951 -0.01462 0.01243 0.06557 37 3PY 0.01897 -0.03708 0.01928 -0.02141 -0.11337 38 3PZ 0.00906 -0.01575 0.00903 -0.01866 -0.02492 39 4PX -0.01227 0.01703 -0.01582 0.00470 0.04575 40 4PY 0.01706 -0.03541 0.01685 -0.00797 -0.07908 41 4PZ 0.00816 -0.01438 0.00825 -0.01370 -0.02077 42 6 Cl 1S -0.16765 -0.29156 -0.16840 -0.09527 -0.11960 43 2S -0.11927 -0.21309 -0.12309 -0.08625 -0.13502 44 3PX 0.02423 0.04181 0.02409 -0.02476 -0.13097 45 3PY -0.00390 0.00161 -0.00304 0.00009 0.00022 46 3PZ 0.00909 0.01573 0.00906 -0.01866 -0.02491 47 4PX 0.02099 0.03914 0.02259 -0.00925 -0.09136 48 4PY -0.00212 0.00293 -0.00529 0.00009 0.00016 49 4PZ 0.00819 0.01436 0.00828 -0.01370 -0.02077 50 7 Cl 1S -0.16765 0.29156 0.16840 0.09527 -0.11960 51 2S -0.11927 0.21309 0.12309 0.08625 -0.13502 52 3PX 0.02423 -0.04181 -0.02409 0.02476 -0.13097 53 3PY -0.00390 -0.00161 0.00304 -0.00009 0.00022 54 3PZ -0.00909 0.01573 0.00906 -0.01866 0.02491 55 4PX 0.02099 -0.03914 -0.02259 0.00925 -0.09136 56 4PY -0.00212 -0.00293 0.00529 -0.00009 0.00016 57 4PZ -0.00819 0.01436 0.00828 -0.01370 0.02077 58 8 Cl 1S -0.16700 -0.29194 0.16775 0.09527 -0.11960 59 2S -0.11881 -0.21337 0.12261 0.08625 -0.13503 60 3PX -0.01543 -0.01951 0.01462 -0.01243 0.06557 61 3PY 0.01897 0.03708 -0.01928 0.02141 -0.11337 62 3PZ -0.00906 -0.01575 0.00903 -0.01866 0.02492 63 4PX -0.01227 -0.01703 0.01582 -0.00470 0.04575 64 4PY 0.01706 0.03541 -0.01685 0.00797 -0.07908 65 4PZ -0.00816 -0.01438 0.00825 -0.01370 0.02077 66 9 Cl 1S 0.33608 0.00038 -0.33731 0.09516 -0.11971 67 2S 0.23897 0.00028 -0.24646 0.08625 -0.13511 68 3PX 0.02439 0.00301 -0.02423 -0.01240 0.06555 69 3PY 0.04222 -0.00167 -0.04194 -0.02146 0.11341 70 3PZ 0.01803 0.00002 -0.01798 -0.01849 0.02439 71 4PX 0.02107 0.00528 -0.02268 -0.00462 0.04571 72 4PY 0.03646 -0.00299 -0.03926 -0.00799 0.07909 73 4PZ 0.01626 0.00002 -0.01638 -0.01359 0.02040 11 12 13 14 15 O O O O O Eigenvalues -- -0.51795 -0.50373 -0.50367 -0.45961 -0.45947 1 1 Si 1S -0.14240 0.00000 0.00017 0.00000 -0.00009 2 2S -0.20653 0.00001 0.00045 0.00000 -0.00002 3 3PX 0.00030 0.18179 0.10286 0.20412 0.11642 4 3PY 0.00053 -0.10291 0.18170 -0.11646 0.20405 5 3PZ -0.20793 0.00001 0.00095 0.00000 0.00074 6 4PX 0.00018 0.05598 0.03169 0.04912 0.02823 7 4PY 0.00031 -0.03170 0.05599 -0.02803 0.04947 8 4PZ -0.00699 0.00001 0.00038 0.00000 0.00018 9 2 O 1S 0.00000 0.00000 -0.00022 0.00000 0.00000 10 2S 0.00000 0.00000 0.00058 0.00000 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2S -0.10614 -0.08717 -0.04937 0.08619 0.04907 52 3PX -0.13881 -0.10791 -0.06107 0.19249 0.10946 53 3PY 0.00018 -0.02566 0.04620 0.04428 -0.07916 54 3PZ 0.00588 0.06788 0.03813 -0.08463 -0.04792 55 4PX -0.10744 -0.07954 -0.04503 0.17318 0.09849 56 4PY 0.00018 -0.02093 0.03768 0.04234 -0.07555 57 4PZ -0.00430 0.06000 0.03374 -0.07369 -0.04169 58 8 Cl 1S -0.09364 0.07826 -0.04616 -0.08250 0.04814 59 2S -0.10614 0.08628 -0.05093 -0.08564 0.05003 60 3PX 0.06945 -0.03037 0.07107 0.05634 -0.12387 61 3PY -0.12018 0.10575 -0.03174 -0.18827 0.05742 62 3PZ 0.00588 -0.06720 0.03934 0.08410 -0.04886 63 4PX 0.05379 -0.02058 0.05550 0.04848 -0.11518 64 4PY -0.09300 0.07900 -0.02162 -0.17065 0.04952 65 4PZ -0.00430 -0.05938 0.03481 0.07323 -0.04251 66 9 Cl 1S -0.09367 0.00081 0.09065 -0.00053 -0.09553 67 2S -0.10635 0.00089 0.09986 -0.00055 -0.09928 68 3PX 0.06938 0.04513 -0.06235 -0.07762 0.11141 69 3PY 0.12005 -0.02736 -0.10695 0.04629 0.19177 70 3PZ 0.00531 -0.00069 -0.07733 0.00054 0.09622 71 4PX 0.05361 0.03684 -0.04604 -0.07417 0.10025 72 4PY 0.09276 -0.02224 -0.07889 0.04415 0.17251 73 4PZ -0.00474 -0.00061 -0.06845 0.00046 0.08371 16 17 18 19 20 O O O O O Eigenvalues -- -0.41391 -0.41383 -0.39734 -0.38403 -0.38075 1 1 Si 1S 0.00000 -0.00017 -0.03340 -0.01337 0.00002 2 2S 0.00000 0.00028 -0.02274 -0.18047 0.00015 3 3PX -0.08638 -0.04870 -0.00002 -0.00018 -0.02610 4 3PY 0.04866 -0.08645 -0.00005 -0.00032 0.01235 5 3PZ 0.00000 0.00030 0.08262 0.04722 -0.00004 6 4PX -0.00862 -0.00503 -0.00012 0.00016 0.09502 7 4PY 0.00485 -0.00892 -0.00014 0.00034 -0.04501 8 4PZ 0.00001 0.00053 0.11887 0.22039 -0.00011 9 2 O 1S 0.00000 -0.00034 -0.03518 0.00000 0.00000 10 2S 0.00001 0.00078 0.05193 0.00000 0.00000 11 3S 0.00003 0.00125 0.25242 0.00000 0.00000 12 4PX 0.40001 0.22517 -0.00101 0.00000 0.00000 13 4PY -0.22535 0.39971 -0.00176 0.00000 0.00000 14 4PZ 0.00000 0.00000 0.00000 0.15822 -0.00010 15 5PX 0.26320 0.14824 -0.00069 0.00000 0.00000 16 5PY -0.14828 0.26314 -0.00123 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.26051 -0.00020 18 3 Si 1S 0.00000 -0.00017 -0.03340 0.01337 -0.00002 19 2S 0.00000 0.00028 -0.02274 0.18047 -0.00015 20 3PX -0.08638 -0.04870 -0.00002 0.00018 0.02610 21 3PY 0.04866 -0.08645 -0.00005 0.00032 -0.01235 22 3PZ 0.00000 -0.00030 -0.08262 0.04722 -0.00004 23 4PX -0.00862 -0.00503 -0.00012 -0.00016 -0.09502 24 4PY 0.00485 -0.00892 -0.00014 -0.00034 0.04501 25 4PZ -0.00001 -0.00053 -0.11887 0.22039 -0.00011 26 4 Cl 1S -0.00046 -0.04139 0.00304 0.00429 -0.00047 27 2S -0.00040 -0.03597 -0.01021 0.00141 0.00287 28 3PX -0.07815 0.10664 0.02011 0.00911 0.23182 29 3PY 0.04785 0.18252 0.03484 0.01586 -0.12812 30 3PZ 0.00000 -0.00061 0.19993 0.21072 -0.01107 31 4PX -0.08348 0.11015 0.01435 0.00589 0.23488 32 4PY 0.05102 0.18846 0.02487 0.01028 -0.12788 33 4PZ 0.00015 0.01316 0.19565 0.18609 -0.01298 34 5 Cl 1S -0.03557 0.02098 0.00287 0.00436 -0.00460 35 2S -0.03071 0.01806 -0.01044 0.00089 0.02914 36 3PX 0.05049 -0.12236 0.02120 0.01078 0.15746 37 3PY -0.18073 0.05301 -0.03661 -0.01595 0.03313 38 3PZ -0.00204 0.00171 0.20077 0.21417 -0.11097 39 4PX 0.05076 -0.12879 0.01546 0.00744 0.16747 40 4PY -0.18759 0.05354 -0.02660 -0.01001 0.01890 41 4PZ 0.00973 -0.00533 0.19664 0.18991 -0.13056 42 6 Cl 1S 0.03602 0.02019 0.00287 0.00436 0.00505 43 2S 0.03110 0.01738 -0.01042 0.00092 -0.03203 44 3PX 0.18412 0.10299 -0.04232 -0.01923 0.05502 45 3PY 0.04470 -0.08056 0.00011 0.00142 -0.11539 46 3PZ 0.00207 0.00165 0.20079 0.21416 0.12174 47 4PX 0.19027 0.10652 -0.03079 -0.01243 0.07408 48 4PY 0.04777 -0.08592 0.00013 0.00149 -0.11662 49 4PZ -0.00986 -0.00512 0.19665 0.18991 0.14330 50 7 Cl 1S 0.03602 0.02019 0.00287 -0.00436 -0.00505 51 2S 0.03110 0.01738 -0.01042 -0.00092 0.03203 52 3PX 0.18412 0.10299 -0.04232 0.01923 -0.05502 53 3PY 0.04470 -0.08056 0.00011 -0.00142 0.11539 54 3PZ -0.00207 -0.00165 -0.20079 0.21416 0.12174 55 4PX 0.19027 0.10652 -0.03079 0.01243 -0.07408 56 4PY 0.04777 -0.08592 0.00013 -0.00149 0.11662 57 4PZ 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0.00001 0.00022 0.00001 -0.00076 3 3PX -0.01247 -0.02062 -0.01155 0.00364 -0.00205 4 3PY -0.02627 0.01148 -0.02074 -0.00208 -0.00359 5 3PZ -0.00061 0.00000 -0.00007 -0.00001 0.00033 6 4PX 0.04515 0.08169 0.04542 -0.05610 0.03172 7 4PY 0.09523 -0.04550 0.08159 0.03205 0.05555 8 4PZ -0.00167 0.00001 0.00011 -0.00001 0.00116 9 2 O 1S 0.00000 0.00000 0.00003 0.00000 0.00000 10 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 11 3S 0.00000 0.00001 -0.00035 0.00000 0.00000 12 4PX 0.00000 0.07952 0.04455 0.00000 0.00000 13 4PY 0.00000 -0.04426 0.07995 0.00000 0.00000 14 4PZ -0.00154 0.00000 0.00000 -0.00001 0.00044 15 5PX 0.00000 0.00962 0.00556 0.00000 0.00000 16 5PY 0.00000 -0.00533 0.00994 0.00000 0.00000 17 5PZ -0.00278 0.00000 0.00000 -0.00002 0.00108 18 3 Si 1S -0.00019 0.00000 0.00012 0.00000 0.00004 19 2S -0.00200 0.00001 0.00022 -0.00001 0.00076 20 3PX 0.01247 -0.02062 -0.01155 -0.00364 0.00205 21 3PY 0.02627 0.01148 -0.02074 0.00208 0.00359 22 3PZ -0.00061 0.00000 0.00007 -0.00001 0.00033 23 4PX -0.04515 0.08169 0.04542 0.05610 -0.03172 24 4PY -0.09523 -0.04550 0.08159 -0.03205 -0.05555 25 4PZ -0.00167 -0.00001 -0.00011 -0.00001 0.00116 26 4 Cl 1S -0.00570 -0.00014 -0.00888 0.00001 -0.00131 27 2S 0.03523 0.00048 0.03049 -0.00012 0.02436 28 3PX 0.01235 0.22637 0.04569 -0.08391 0.07850 29 3PY 0.06465 -0.12900 0.08743 0.04757 0.13686 30 3PZ -0.13583 -0.00189 -0.11900 -0.00132 0.25820 31 4PX 0.02280 0.23116 0.05728 -0.07464 0.08922 32 4PY 0.08314 -0.13135 0.10763 0.04209 0.15531 33 4PZ -0.15919 -0.00228 -0.14395 -0.00132 0.25864 34 5 Cl 1S 0.00316 -0.00751 0.00452 0.00111 0.00063 35 2S -0.02022 0.02629 -0.01569 -0.02128 -0.01231 36 3PX 0.17212 0.15916 0.16872 -0.11207 0.03268 37 3PY 0.14035 -0.00466 0.15579 0.09370 0.11128 38 3PZ 0.07503 -0.10183 0.06143 -0.22132 -0.12835 39 4PX 0.16779 0.17155 0.16663 -0.11671 0.01925 40 4PY 0.15173 -0.02046 0.16835 0.11249 0.11600 41 4PZ 0.08879 -0.12327 0.07428 -0.22164 -0.12874 42 6 Cl 1S 0.00238 0.00766 0.00428 -0.00111 0.00062 43 2S -0.01522 -0.02678 -0.01483 0.02140 -0.01209 44 3PX 0.02712 0.08507 0.04808 -0.13794 0.07872 45 3PY 0.24108 -0.12838 0.22812 0.04948 0.08430 46 3PZ 0.05602 0.10376 0.05815 0.22258 -0.12611 47 4PX 0.03617 0.10531 0.05937 -0.15663 0.08932 48 4PY 0.24323 -0.13108 0.23267 0.04421 0.07496 49 4PZ 0.06643 0.12560 0.07031 0.22290 -0.12649 50 7 Cl 1S -0.00238 0.00766 0.00428 0.00111 -0.00062 51 2S 0.01522 -0.02678 -0.01483 -0.02140 0.01209 52 3PX -0.02712 0.08507 0.04808 0.13794 -0.07872 53 3PY -0.24108 -0.12838 0.22812 -0.04948 -0.08430 54 3PZ 0.05602 -0.10376 -0.05815 0.22258 -0.12611 55 4PX -0.03617 0.10531 0.05937 0.15663 -0.08932 56 4PY -0.24323 -0.13108 0.23267 -0.04421 -0.07496 57 4PZ 0.06643 -0.12560 -0.07031 0.22290 -0.12649 58 8 Cl 1S -0.00316 -0.00751 0.00452 -0.00111 -0.00063 59 2S 0.02022 0.02629 -0.01569 0.02128 0.01231 60 3PX -0.17212 0.15916 0.16872 0.11207 -0.03268 61 3PY -0.14035 -0.00466 0.15579 -0.09370 -0.11128 62 3PZ 0.07503 0.10183 -0.06143 -0.22132 -0.12835 63 4PX 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Cl 1S -0.04964 -0.00225 0.04512 -0.02229 0.00101 67 2S -0.52940 -0.02398 0.20709 -0.11074 0.00503 68 3PX 0.03879 0.14468 0.00512 -0.01341 0.32160 69 3PY 0.08199 -0.07891 0.00888 -0.05660 -0.18299 70 3PZ 0.06109 0.00278 -0.05487 0.40025 -0.01807 71 4PX -0.07361 0.10296 0.05082 -0.01823 -0.25127 72 4PY -0.11620 -0.06668 0.08790 -0.00530 0.14598 73 4PZ -0.13532 -0.00614 -0.05739 -0.39389 0.01778 46 47 48 49 50 V V V V V Eigenvalues -- 0.65149 0.65239 0.66460 0.67164 0.68406 1 1 Si 1S 0.00000 0.00055 0.07934 0.09188 -0.00004 2 2S -0.00005 0.00329 1.33830 0.76210 -0.00031 3 3PX -0.10745 0.06292 0.00060 -0.00092 0.19835 4 3PY 0.06297 0.10722 0.00099 -0.00178 -0.11274 5 3PZ 0.00002 0.00099 -0.11048 0.04395 -0.00001 6 4PX 0.45092 -0.26507 -0.00040 -0.00219 0.44118 7 4PY -0.26430 -0.45185 -0.00105 -0.00427 -0.25075 8 4PZ -0.00018 -0.00575 0.01559 0.25416 -0.00012 9 2 O 1S 0.00000 0.00000 0.00000 0.00452 0.00000 10 2S 0.00000 0.00000 0.00000 0.02897 -0.00001 11 3S 0.00000 0.00000 0.00000 -0.15086 0.00003 12 4PX 0.00000 0.00000 0.00000 -0.00122 0.18037 13 4PY 0.00000 0.00000 0.00000 -0.00224 -0.10251 14 4PZ 0.00000 0.00075 0.14590 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00264 -0.42819 16 5PY 0.00000 0.00000 0.00000 0.00494 0.24336 17 5PZ 0.00001 -0.00221 -0.76111 0.00000 0.00000 18 3 Si 1S 0.00000 -0.00055 -0.07934 0.09188 -0.00004 19 2S 0.00005 -0.00329 -1.33830 0.76210 -0.00031 20 3PX 0.10745 -0.06292 -0.00060 -0.00092 0.19835 21 3PY -0.06297 -0.10722 -0.00099 -0.00178 -0.11274 22 3PZ 0.00002 0.00099 -0.11048 -0.04395 0.00001 23 4PX -0.45092 0.26507 0.00040 -0.00219 0.44118 24 4PY 0.26430 0.45185 0.00105 -0.00427 -0.25075 25 4PZ -0.00018 -0.00575 0.01559 -0.25416 0.00012 26 4 Cl 1S -0.00024 -0.04071 -0.08680 -0.07275 0.00070 27 2S -0.00107 -0.18000 -0.21207 -0.15917 0.00154 28 3PX 0.30362 0.15912 0.23723 0.24847 0.24366 29 3PY -0.17323 0.27969 0.41023 0.42955 -0.14598 30 3PZ 0.00304 0.48781 -0.09014 -0.04557 0.00135 31 4PX -0.36642 -0.19665 -0.35003 -0.34494 -0.32091 32 4PY 0.20902 -0.34556 -0.60534 -0.59638 0.19237 33 4PZ -0.00272 -0.43875 0.15930 0.06952 -0.00202 34 5 Cl 1S 0.03531 0.02023 -0.08694 -0.07180 0.08075 35 2S 0.15613 0.08878 -0.21165 -0.15673 0.17569 36 3PX 0.01186 -0.34279 0.23830 0.24442 -0.13006 37 3PY 0.32974 -0.01379 -0.41100 -0.42542 0.51183 38 3PZ -0.42389 -0.24269 -0.09187 -0.04665 0.16507 39 4PX -0.01014 0.41629 -0.35121 -0.33938 0.17596 40 4PY -0.40396 0.01331 0.60600 0.59060 -0.68202 41 4PZ 0.38129 0.21938 0.16202 0.07044 -0.24505 42 6 Cl 1S -0.03503 0.02068 -0.08697 -0.07187 -0.08136 43 2S -0.15498 0.09081 -0.21177 -0.15690 -0.17703 44 3PX -0.27763 0.16272 -0.47531 -0.49104 -0.51226 45 3PY -0.17870 -0.30162 0.00118 -0.00077 -0.13930 46 3PZ 0.42065 -0.24801 -0.09197 -0.04685 -0.16646 47 4PX 0.34228 -0.20067 0.70072 0.68173 0.68391 48 4PY 0.21503 0.36459 -0.00163 0.00100 0.18336 49 4PZ -0.37832 0.22414 0.16216 0.07071 0.24709 50 7 Cl 1S 0.03503 -0.02068 0.08697 -0.07187 -0.08136 51 2S 0.15498 -0.09081 0.21177 -0.15690 -0.17703 52 3PX 0.27763 -0.16272 0.47531 -0.49104 -0.51226 53 3PY 0.17870 0.30162 -0.00118 -0.00077 -0.13930 54 3PZ 0.42065 -0.24801 -0.09197 0.04685 0.16646 55 4PX -0.34228 0.20067 -0.70072 0.68173 0.68391 56 4PY -0.21503 -0.36459 0.00163 0.00100 0.18336 57 4PZ -0.37832 0.22414 0.16216 -0.07071 -0.24709 58 8 Cl 1S -0.03531 -0.02023 0.08694 -0.07180 0.08075 59 2S -0.15613 -0.08878 0.21165 -0.15673 0.17569 60 3PX -0.01186 0.34279 -0.23830 0.24442 -0.13006 61 3PY -0.32974 0.01379 0.41100 -0.42542 0.51183 62 3PZ -0.42389 -0.24269 -0.09187 0.04665 -0.16507 63 4PX 0.01014 -0.41629 0.35121 -0.33938 0.17596 64 4PY 0.40396 -0.01331 -0.60600 0.59060 -0.68202 65 4PZ 0.38129 0.21938 0.16202 -0.07044 0.24505 66 9 Cl 1S 0.00024 0.04071 0.08680 -0.07275 0.00070 67 2S 0.00107 0.18000 0.21207 -0.15917 0.00154 68 3PX -0.30362 -0.15912 -0.23723 0.24847 0.24366 69 3PY 0.17323 -0.27969 -0.41023 0.42955 -0.14598 70 3PZ 0.00304 0.48781 -0.09014 0.04557 -0.00135 71 4PX 0.36642 0.19665 0.35003 -0.34494 -0.32091 72 4PY -0.20902 0.34556 0.60534 -0.59638 0.19237 73 4PZ -0.00272 -0.43875 0.15930 -0.06952 0.00202 51 52 53 54 55 V V V V V Eigenvalues -- 0.68430 0.69595 0.69623 0.71652 0.72048 1 1 Si 1S 0.00064 0.00002 0.00023 0.00000 0.00000 2 2S 0.00396 0.00029 -0.00218 0.00000 0.00001 3 3PX 0.11261 -0.13523 -0.07862 -0.00128 -0.00161 4 3PY 0.19813 0.07836 -0.13562 0.00055 0.00075 5 3PZ 0.00150 -0.00001 -0.00023 0.00000 0.00000 6 4PX 0.25038 -0.37055 -0.21323 0.00269 0.00330 7 4PY 0.44052 0.21482 -0.36799 -0.00142 -0.00184 8 4PZ 0.00244 0.00001 0.00148 -0.00001 -0.00001 9 2 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 10 2S 0.00018 0.00000 0.00000 0.00000 0.00000 11 3S -0.00053 0.00000 0.00000 0.00000 0.00000 12 4PX 0.10242 0.00000 0.00000 -0.00163 0.00000 13 4PY 0.18018 0.00000 0.00000 0.00069 0.00000 14 4PZ 0.00000 0.00001 -0.00138 0.00000 0.00000 15 5PX -0.24309 0.00000 0.00000 0.00172 0.00000 16 5PY -0.42769 0.00000 0.00000 -0.00063 0.00000 17 5PZ 0.00000 -0.00013 0.00385 0.00000 -0.00001 18 3 Si 1S 0.00064 -0.00002 -0.00023 0.00000 0.00000 19 2S 0.00396 -0.00029 0.00218 0.00000 -0.00001 20 3PX 0.11261 0.13523 0.07862 -0.00128 0.00161 21 3PY 0.19813 -0.07836 0.13562 0.00055 -0.00075 22 3PZ -0.00150 -0.00001 -0.00023 0.00000 0.00000 23 4PX 0.25038 0.37055 0.21323 0.00269 -0.00330 24 4PY 0.44052 -0.21482 0.36799 -0.00142 0.00184 25 4PZ -0.00244 0.00001 0.00148 0.00001 -0.00001 26 4 Cl 1S 0.09317 0.00008 -0.08045 -0.00001 -0.00002 27 2S 0.20240 0.00017 -0.16492 0.00002 0.00000 28 3PX -0.29568 -0.21141 0.23571 -0.42349 -0.42446 29 3PY -0.50726 0.12167 0.40794 0.24512 0.24567 30 3PZ 0.18751 0.00054 -0.46480 0.00033 -0.00013 31 4PX 0.39458 0.27723 -0.31766 0.44612 0.44777 32 4PY 0.67707 -0.15954 -0.54990 -0.25825 -0.25921 33 4PZ -0.27891 -0.00063 0.55015 -0.00034 0.00015 34 5 Cl 1S -0.04780 -0.06994 0.04013 0.00016 0.00013 35 2S -0.10350 -0.14402 0.08215 0.00085 0.00104 36 3PX 0.36317 0.09910 -0.29981 0.42972 0.42951 37 3PY -0.13818 -0.41257 0.09573 0.24552 0.24514 38 3PZ -0.09646 -0.40415 0.23282 0.00496 0.00284 39 4PX -0.48112 -0.13759 0.39745 -0.45312 -0.45369 40 4PY 0.18656 0.55449 -0.13331 -0.25917 -0.25921 41 4PZ 0.14320 0.47951 -0.27614 -0.00546 -0.00318 42 6 Cl 1S -0.04663 0.06980 0.04030 -0.00015 -0.00010 43 2S -0.10097 0.14371 0.08248 -0.00087 -0.00104 44 3PX -0.29369 0.40619 0.23367 0.00210 0.00232 45 3PY 0.24755 0.12071 -0.21136 -0.49459 -0.49449 46 3PZ -0.09408 0.40349 0.23383 -0.00530 -0.00273 47 4PX 0.39203 -0.54806 -0.31532 -0.00201 -0.00226 48 4PY -0.32623 -0.15838 0.27710 0.52163 0.52245 49 4PZ 0.13965 -0.47870 -0.27732 0.00582 0.00305 50 7 Cl 1S -0.04663 -0.06980 -0.04030 -0.00015 0.00010 51 2S -0.10097 -0.14371 -0.08248 -0.00087 0.00104 52 3PX -0.29369 -0.40619 -0.23367 0.00210 -0.00232 53 3PY 0.24755 -0.12071 0.21136 -0.49459 0.49449 54 3PZ 0.09408 0.40349 0.23383 0.00530 -0.00273 55 4PX 0.39203 0.54806 0.31532 -0.00201 0.00226 56 4PY -0.32623 0.15838 -0.27710 0.52163 -0.52245 57 4PZ -0.13965 -0.47870 -0.27732 -0.00582 0.00305 58 8 Cl 1S -0.04780 0.06994 -0.04013 0.00016 -0.00013 59 2S -0.10350 0.14402 -0.08215 0.00085 -0.00104 60 3PX 0.36317 -0.09910 0.29981 0.42972 -0.42951 61 3PY -0.13818 0.41257 -0.09573 0.24552 -0.24514 62 3PZ 0.09646 -0.40415 0.23282 -0.00496 0.00284 63 4PX -0.48112 0.13759 -0.39745 -0.45312 0.45369 64 4PY 0.18656 -0.55449 0.13331 -0.25917 0.25921 65 4PZ -0.14320 0.47951 -0.27614 0.00546 -0.00318 66 9 Cl 1S 0.09317 -0.00008 0.08045 -0.00001 0.00002 67 2S 0.20240 -0.00017 0.16492 0.00002 0.00000 68 3PX -0.29568 0.21141 -0.23571 -0.42349 0.42446 69 3PY -0.50726 -0.12167 -0.40794 0.24512 -0.24567 70 3PZ -0.18751 0.00054 -0.46480 -0.00033 -0.00013 71 4PX 0.39458 -0.27723 0.31766 0.44612 -0.44777 72 4PY 0.67707 0.15954 0.54990 -0.25825 0.25921 73 4PZ 0.27891 -0.00063 0.55015 0.00034 0.00015 56 57 58 59 60 V V V V V Eigenvalues -- 0.73375 0.73387 0.75584 0.76244 0.76568 1 1 Si 1S 0.00036 -0.00001 0.02825 -0.04576 0.00005 2 2S -0.00070 -0.00009 -0.05273 -0.56536 0.00072 3 3PX 0.06269 -0.12428 -0.00054 -0.00218 -0.27984 4 3PY 0.12407 0.06283 -0.00120 -0.00281 0.16593 5 3PZ 0.00071 -0.00014 -0.17472 -0.07631 0.00010 6 4PX -0.09866 0.19827 0.00118 0.00461 0.68522 7 4PY -0.19555 -0.10039 0.00246 0.00560 -0.40623 8 4PZ 0.00154 0.00031 0.62647 1.13214 -0.00150 9 2 O 1S -0.00022 -0.00001 -0.03003 0.00000 0.00000 10 2S 0.00094 0.00004 0.14779 0.00000 0.00000 11 3S 0.00150 0.00015 0.28740 0.00000 0.00000 12 4PX 0.14136 -0.27658 0.00001 0.00000 0.00000 13 4PY 0.27931 0.13960 -0.00036 0.00000 0.00000 14 4PZ 0.00000 0.00000 0.00000 -0.09201 0.00015 15 5PX -0.18581 0.36216 -0.00038 0.00000 0.00000 16 5PY -0.36698 -0.18271 -0.00018 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.49939 -0.00069 18 3 Si 1S 0.00036 -0.00001 0.02825 0.04576 -0.00005 19 2S -0.00070 -0.00009 -0.05273 0.56536 -0.00072 20 3PX 0.06269 -0.12428 -0.00054 0.00218 0.27984 21 3PY 0.12407 0.06283 -0.00120 0.00281 -0.16593 22 3PZ -0.00071 0.00014 0.17472 -0.07631 0.00010 23 4PX -0.09866 0.19827 0.00118 -0.00461 -0.68522 24 4PY -0.19555 -0.10039 0.00246 -0.00560 0.40623 25 4PZ -0.00154 -0.00031 -0.62647 1.13214 -0.00150 26 4 Cl 1S -0.00690 0.00040 0.00268 -0.00740 -0.00021 27 2S -0.06983 0.00391 -0.06206 -0.04968 -0.00281 28 3PX -0.11002 0.30320 0.02183 0.05231 0.46269 29 3PY -0.22804 -0.15890 0.03826 0.08892 -0.27308 30 3PZ -0.50186 0.02855 0.48707 0.49360 -0.00214 31 4PX 0.11247 -0.34708 -0.04513 -0.07548 -0.59443 32 4PY 0.23787 0.18363 -0.07868 -0.12856 0.34904 33 4PZ 0.55414 -0.03157 -0.60685 -0.67017 0.00308 34 5 Cl 1S 0.00382 0.00606 0.00232 -0.00782 0.01811 35 2S 0.03796 0.05928 -0.06448 -0.05440 0.22690 36 3PX -0.17392 0.26296 0.02342 0.05313 0.40742 37 3PY -0.26326 -0.09672 -0.03673 -0.08067 -0.18870 38 3PZ 0.27755 0.42182 0.48471 0.48835 0.12179 39 4PX 0.20696 -0.29044 -0.04764 -0.07800 -0.46186 40 4PY 0.28916 0.09036 0.07767 0.12084 0.13521 41 4PZ -0.30671 -0.46625 -0.60343 -0.66367 -0.17851 42 6 Cl 1S 0.00313 -0.00644 0.00233 -0.00788 -0.01787 43 2S 0.03110 -0.06321 -0.06437 -0.05508 -0.22387 44 3PX -0.11631 0.22954 -0.04392 -0.09544 0.36241 45 3PY -0.30116 -0.14683 0.00217 0.00497 -0.26920 46 3PZ 0.22866 -0.44951 0.48534 0.48815 -0.12150 47 4PX 0.12130 -0.23834 0.09150 0.14273 -0.34359 48 4PY 0.34551 0.16900 -0.00277 -0.00624 0.34601 49 4PZ -0.25268 0.49677 -0.60413 -0.66330 0.17796 50 7 Cl 1S 0.00313 -0.00644 0.00233 0.00788 0.01787 51 2S 0.03110 -0.06321 -0.06437 0.05508 0.22387 52 3PX -0.11631 0.22954 -0.04392 0.09544 -0.36241 53 3PY -0.30116 -0.14683 0.00217 -0.00497 0.26920 54 3PZ -0.22866 0.44951 -0.48534 0.48815 -0.12150 55 4PX 0.12130 -0.23834 0.09150 -0.14273 0.34359 56 4PY 0.34551 0.16900 -0.00277 0.00624 -0.34601 57 4PZ 0.25268 -0.49677 0.60413 -0.66330 0.17796 58 8 Cl 1S 0.00382 0.00606 0.00232 0.00782 -0.01811 59 2S 0.03796 0.05928 -0.06448 0.05440 -0.22690 60 3PX -0.17392 0.26296 0.02342 -0.05313 -0.40742 61 3PY -0.26326 -0.09672 -0.03673 0.08067 0.18870 62 3PZ -0.27755 -0.42182 -0.48471 0.48835 0.12179 63 4PX 0.20696 -0.29044 -0.04764 0.07800 0.46186 64 4PY 0.28916 0.09036 0.07767 -0.12084 -0.13521 65 4PZ 0.30671 0.46625 0.60343 -0.66367 -0.17851 66 9 Cl 1S -0.00690 0.00040 0.00268 0.00740 0.00021 67 2S -0.06983 0.00391 -0.06206 0.04968 0.00281 68 3PX -0.11002 0.30320 0.02183 -0.05231 -0.46269 69 3PY -0.22804 -0.15890 0.03826 -0.08892 0.27308 70 3PZ 0.50186 -0.02855 -0.48707 0.49360 -0.00214 71 4PX 0.11247 -0.34708 -0.04513 0.07548 0.59443 72 4PY 0.23787 0.18363 -0.07868 0.12856 -0.34904 73 4PZ -0.55414 0.03157 0.60685 -0.67017 0.00308 61 62 63 64 65 V V V V V Eigenvalues -- 0.76609 0.82106 0.82128 0.90451 1.43332 1 1 Si 1S 0.00026 -0.00041 0.00000 0.09778 -0.12522 2 2S 0.01184 0.00179 0.00003 -2.62563 -0.53905 3 3PX -0.16590 0.03341 0.05917 -0.00274 -0.00021 4 3PY -0.27973 0.05958 -0.03315 -0.00470 -0.00036 5 3PZ -0.00064 -0.00224 -0.00001 0.88263 0.28046 6 4PX 0.40602 -0.40336 -0.71958 0.00145 -0.00019 7 4PY 0.68448 -0.71946 0.40333 0.00238 -0.00034 8 4PZ -0.01485 0.00132 -0.00002 0.70959 0.47993 9 2 O 1S 0.00000 0.00006 0.00000 0.00000 0.11091 10 2S 0.00000 -0.00005 -0.00003 0.00000 -1.94684 11 3S 0.00000 0.00043 0.00001 0.00000 2.97889 12 4PX 0.00000 -0.32735 -0.58526 0.00000 0.00020 13 4PY 0.00000 -0.58396 0.32809 0.00000 0.00033 14 4PZ 0.00287 0.00000 0.00000 -0.92035 0.00000 15 5PX 0.00000 0.62784 1.12218 0.00000 -0.00140 16 5PY 0.00000 1.12000 -0.62906 0.00000 -0.00238 17 5PZ -0.01213 0.00000 0.00000 3.37816 0.00000 18 3 Si 1S -0.00026 -0.00041 0.00000 -0.09778 -0.12522 19 2S -0.01184 0.00179 0.00003 2.62563 -0.53905 20 3PX 0.16590 0.03341 0.05917 0.00274 -0.00021 21 3PY 0.27973 0.05958 -0.03315 0.00470 -0.00036 22 3PZ -0.00064 0.00224 0.00001 0.88263 -0.28046 23 4PX -0.40602 -0.40336 -0.71958 -0.00145 -0.00019 24 4PY -0.68448 -0.71946 0.40333 -0.00238 -0.00034 25 4PZ -0.01485 -0.00132 0.00002 0.70959 -0.47993 26 4 Cl 1S 0.02040 -0.04318 -0.00057 0.08527 0.04546 27 2S 0.26016 -0.29177 -0.00384 0.26518 0.01024 28 3PX 0.21513 -0.13935 -0.33987 0.05048 0.01023 29 3PY 0.35991 -0.25131 0.19209 0.08728 0.01770 30 3PZ 0.13328 0.17716 0.00229 -0.04303 0.07836 31 4PX -0.20551 0.09143 0.48465 0.03302 0.00235 32 4PY -0.33980 0.17280 -0.27717 0.05721 0.00408 33 4PZ -0.19524 -0.12608 -0.00161 -0.10179 -0.20835 34 5 Cl 1S -0.01013 0.02190 -0.03706 0.08486 0.04514 35 2S -0.12678 0.14803 -0.25049 0.26324 0.00972 36 3PX 0.29958 -0.21796 -0.29470 0.05126 0.01038 37 3PY 0.41309 -0.29437 0.11269 -0.08695 -0.01794 38 3PZ -0.07378 -0.08956 0.15327 -0.04501 0.07852 39 4PX -0.41946 0.36631 0.32928 0.03155 0.00180 40 4PY -0.47071 0.32658 -0.00164 -0.05676 -0.00292 41 4PZ 0.10800 0.06279 -0.10852 -0.10008 -0.20846 42 6 Cl 1S -0.01055 0.02092 0.03763 0.08485 0.04514 43 2S -0.13189 0.14143 0.25430 0.26321 0.00972 44 3PX 0.21650 -0.13976 -0.24852 -0.10092 -0.02074 45 3PY 0.46013 -0.34096 0.19022 0.00098 0.00004 46 3PZ -0.07659 -0.08548 -0.15560 -0.04505 0.07852 47 4PX -0.20612 0.09570 0.16837 -0.06494 -0.00342 48 4PY -0.59108 0.48777 -0.27178 -0.00096 0.00010 49 4PZ 0.11209 0.05988 0.11017 -0.10003 -0.20846 50 7 Cl 1S 0.01055 0.02092 0.03763 -0.08485 0.04514 51 2S 0.13189 0.14143 0.25430 -0.26321 0.00972 52 3PX -0.21650 -0.13976 -0.24852 0.10092 -0.02074 53 3PY -0.46013 -0.34096 0.19022 -0.00098 0.00004 54 3PZ -0.07659 0.08548 0.15560 -0.04505 -0.07852 55 4PX 0.20612 0.09570 0.16837 0.06494 -0.00342 56 4PY 0.59108 0.48777 -0.27178 0.00096 0.00010 57 4PZ 0.11209 -0.05988 -0.11017 -0.10003 0.20846 58 8 Cl 1S 0.01013 0.02190 -0.03706 -0.08486 0.04514 59 2S 0.12678 0.14803 -0.25049 -0.26324 0.00972 60 3PX -0.29958 -0.21796 -0.29470 -0.05126 0.01038 61 3PY -0.41309 -0.29437 0.11269 0.08695 -0.01794 62 3PZ -0.07378 0.08956 -0.15327 -0.04501 -0.07852 63 4PX 0.41946 0.36631 0.32928 -0.03155 0.00180 64 4PY 0.47071 0.32658 -0.00164 0.05676 -0.00292 65 4PZ 0.10800 -0.06279 0.10852 -0.10008 0.20846 66 9 Cl 1S -0.02040 -0.04318 -0.00057 -0.08527 0.04546 67 2S -0.26016 -0.29177 -0.00384 -0.26518 0.01024 68 3PX -0.21513 -0.13935 -0.33987 -0.05048 0.01023 69 3PY -0.35991 -0.25131 0.19209 -0.08728 0.01770 70 3PZ 0.13328 -0.17716 -0.00229 -0.04303 -0.07836 71 4PX 0.20551 0.09143 0.48465 -0.03302 0.00235 72 4PY 0.33980 0.17280 -0.27717 -0.05721 0.00408 73 4PZ -0.19524 0.12608 0.00161 -0.10179 0.20835 66 67 68 69 70 V V V V V Eigenvalues -- 4.32967 6.88023 6.88137 7.04870 7.06427 1 1 Si 1S 1.08636 -0.00131 0.00001 -0.01668 0.00001 2 2S -0.76466 0.00065 -0.00001 -0.01567 0.00001 3 3PX -0.00009 0.07937 0.13702 0.00117 0.00078 4 3PY -0.00016 0.13655 -0.07965 0.00202 -0.00045 5 3PZ 0.08771 0.00095 0.00000 0.01259 0.00000 6 4PX -0.00079 0.51687 0.89056 0.63155 1.10045 7 4PY -0.00138 0.88917 -0.51767 1.09192 -0.63648 8 4PZ -0.16229 0.00343 -0.00002 -0.00189 -0.00001 9 2 O 1S 0.00296 -0.00001 0.00000 0.00000 0.00000 10 2S 0.08783 -0.00080 0.00000 0.00000 0.00000 11 3S -0.15730 0.00196 -0.00002 0.00000 0.00000 12 4PX -0.00041 0.04844 0.08345 0.00000 0.00000 13 4PY -0.00072 0.08334 -0.04851 0.00000 0.00000 14 4PZ 0.00000 0.00000 0.00000 -0.00376 0.00000 15 5PX 0.00152 -0.27825 -0.47949 0.00000 0.00000 16 5PY 0.00264 -0.47869 0.27872 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.03216 -0.00001 18 3 Si 1S 1.08636 -0.00131 0.00001 0.01668 -0.00001 19 2S -0.76466 0.00065 -0.00001 0.01567 -0.00001 20 3PX -0.00009 0.07937 0.13702 -0.00117 -0.00078 21 3PY -0.00016 0.13655 -0.07965 -0.00202 0.00045 22 3PZ -0.08771 -0.00095 0.00000 0.01259 0.00000 23 4PX -0.00079 0.51687 0.89056 -0.63155 -1.10045 24 4PY -0.00138 0.88917 -0.51767 -1.09192 0.63648 25 4PZ 0.16229 -0.00343 0.00002 -0.00189 -0.00001 26 4 Cl 1S 0.45365 -1.21760 0.00305 -1.23878 0.00041 27 2S -0.37886 1.80925 -0.00453 1.90945 -0.00063 28 3PX 0.03287 -0.07432 0.07348 -0.08072 0.08365 29 3PY 0.05687 -0.12901 -0.04204 -0.13972 -0.04828 30 3PZ -0.04409 0.07232 -0.00018 0.07230 -0.00002 31 4PX -0.05386 0.23930 -0.23827 0.25663 -0.27580 32 4PY -0.09319 0.41542 0.13632 0.44425 0.15920 33 4PZ 0.09171 -0.24535 0.00062 -0.25007 0.00009 34 5 Cl 1S 0.45479 0.60616 -1.05600 0.60615 -1.06644 35 2S -0.37881 -0.90050 1.57005 -0.93342 1.64717 36 3PX 0.03284 0.10075 -0.02792 0.11146 -0.02743 37 3PY -0.05689 -0.02732 0.13246 -0.02613 0.14393 38 3PZ -0.04483 -0.03593 0.06350 -0.03643 0.06383 39 4PX -0.05342 -0.32561 0.08965 -0.36162 0.08272 40 4PY 0.09287 0.08692 -0.42745 0.07657 -0.46042 41 4PZ 0.09262 0.12196 -0.21523 0.12480 -0.22028 42 6 Cl 1S 0.45477 0.61143 1.05296 0.60685 1.06604 43 2S -0.37880 -0.90834 -1.56552 -0.93449 -1.64655 44 3PX -0.06569 -0.07461 -0.12833 -0.07838 -0.13835 45 3PY 0.00005 0.07344 -0.04231 0.08350 -0.04814 46 3PZ -0.04483 -0.03625 -0.06332 -0.03647 -0.06381 47 4PX 0.10714 0.23994 0.41393 0.24716 0.44007 48 4PY 0.00008 -0.23806 0.13691 -0.27500 0.15836 49 4PZ 0.09262 0.12303 0.21462 0.12494 0.22020 50 7 Cl 1S 0.45477 0.61143 1.05296 -0.60685 -1.06604 51 2S -0.37880 -0.90834 -1.56552 0.93449 1.64655 52 3PX -0.06569 -0.07461 -0.12833 0.07838 0.13835 53 3PY 0.00005 0.07344 -0.04231 -0.08350 0.04814 54 3PZ 0.04483 0.03625 0.06332 -0.03647 -0.06381 55 4PX 0.10714 0.23994 0.41393 -0.24716 -0.44007 56 4PY 0.00008 -0.23806 0.13691 0.27500 -0.15836 57 4PZ -0.09262 -0.12303 -0.21462 0.12494 0.22020 58 8 Cl 1S 0.45479 0.60616 -1.05600 -0.60615 1.06644 59 2S -0.37881 -0.90050 1.57005 0.93342 -1.64717 60 3PX 0.03284 0.10075 -0.02792 -0.11146 0.02743 61 3PY -0.05689 -0.02732 0.13246 0.02613 -0.14393 62 3PZ 0.04483 0.03593 -0.06350 -0.03643 0.06383 63 4PX -0.05342 -0.32561 0.08965 0.36162 -0.08272 64 4PY 0.09287 0.08692 -0.42745 -0.07657 0.46042 65 4PZ -0.09262 -0.12196 0.21523 0.12480 -0.22028 66 9 Cl 1S 0.45365 -1.21760 0.00305 1.23878 -0.00041 67 2S -0.37886 1.80925 -0.00453 -1.90945 0.00063 68 3PX 0.03287 -0.07432 0.07348 0.08072 -0.08365 69 3PY 0.05687 -0.12901 -0.04204 0.13972 0.04828 70 3PZ 0.04409 -0.07232 0.00018 0.07230 -0.00002 71 4PX -0.05386 0.23930 -0.23827 -0.25663 0.27580 72 4PY -0.09319 0.41542 0.13632 -0.44425 -0.15920 73 4PZ -0.09171 0.24535 -0.00062 -0.25007 0.00009 71 72 73 V V V Eigenvalues -- 7.57713 10.57996 12.59421 1 1 Si 1S -1.04166 -0.94761 -1.50414 2 2S -1.40273 2.79857 3.23096 3 3PX -0.00122 0.00007 0.00019 4 3PY -0.00210 0.00011 0.00033 5 3PZ 0.87570 -0.11870 0.27682 6 4PX -0.01033 -0.00199 -0.00524 7 4PY -0.01787 -0.00345 -0.00908 8 4PZ -0.50112 0.63413 -0.15657 9 2 O 1S 0.00000 0.00061 0.00000 10 2S 0.00000 0.34345 0.00000 11 3S 0.00000 -0.92374 0.00000 12 4PX 0.00000 -0.00003 0.00000 13 4PY 0.00000 -0.00005 0.00000 14 4PZ -0.26191 0.00000 0.00874 15 5PX 0.00000 0.00080 0.00000 16 5PY 0.00000 0.00137 0.00000 17 5PZ 2.30805 0.00000 0.07504 18 3 Si 1S 1.04166 -0.94761 1.50414 19 2S 1.40273 2.79857 -3.23096 20 3PX 0.00122 0.00007 -0.00019 21 3PY 0.00210 0.00011 -0.00033 22 3PZ 0.87570 0.11870 0.27682 23 4PX 0.01033 -0.00199 0.00524 24 4PY 0.01787 -0.00345 0.00908 25 4PZ -0.50112 -0.63413 -0.15657 26 4 Cl 1S -0.69777 0.79219 0.61484 27 2S 1.13046 -1.48311 -1.23789 28 3PX -0.05876 0.07160 0.05470 29 3PY -0.10166 0.12388 0.09465 30 3PZ -0.00608 -0.00520 -0.04185 31 4PX 0.23364 -0.29991 -0.24616 32 4PY 0.40426 -0.51893 -0.42592 33 4PZ -0.02871 0.05590 0.18361 34 5 Cl 1S -0.72397 0.79123 0.61007 35 2S 1.17379 -1.48085 -1.22607 36 3PX -0.06212 0.07170 0.05393 37 3PY 0.10395 -0.12385 -0.09417 38 3PZ -0.00461 -0.00552 -0.04222 39 4PX 0.24456 -0.29968 -0.24264 40 4PY -0.41214 0.51822 0.42285 41 4PZ -0.03574 0.05763 0.18422 42 6 Cl 1S -0.72397 0.79123 0.61008 43 2S 1.17379 -1.48086 -1.22608 44 3PX 0.12109 -0.14311 -0.10852 45 3PY -0.00193 0.00030 -0.00028 46 3PZ -0.00461 -0.00552 -0.04222 47 4PX -0.47920 0.59863 0.48752 48 4PY 0.00616 -0.00096 0.00085 49 4PZ -0.03574 0.05762 0.18422 50 7 Cl 1S 0.72397 0.79123 -0.61008 51 2S -1.17379 -1.48086 1.22608 52 3PX -0.12109 -0.14311 0.10852 53 3PY 0.00193 0.00030 0.00028 54 3PZ -0.00461 0.00552 -0.04222 55 4PX 0.47920 0.59863 -0.48752 56 4PY -0.00616 -0.00096 -0.00085 57 4PZ -0.03574 -0.05762 0.18422 58 8 Cl 1S 0.72397 0.79123 -0.61007 59 2S -1.17379 -1.48085 1.22607 60 3PX 0.06212 0.07170 -0.05393 61 3PY -0.10395 -0.12385 0.09417 62 3PZ -0.00461 0.00552 -0.04222 63 4PX -0.24456 -0.29968 0.24264 64 4PY 0.41214 0.51822 -0.42285 65 4PZ -0.03574 -0.05763 0.18422 66 9 Cl 1S 0.69777 0.79219 -0.61484 67 2S -1.13046 -1.48311 1.23789 68 3PX 0.05876 0.07160 -0.05470 69 3PY 0.10166 0.12388 -0.09465 70 3PZ -0.00608 0.00520 -0.04185 71 4PX -0.23364 -0.29991 0.24616 72 4PY -0.40426 -0.51893 0.42592 73 4PZ -0.02871 -0.05590 0.18361 Density Matrix: 1 2 3 4 5 1 1 Si 1S 0.30980 2 2S 0.24014 0.28850 3 3PX -0.00010 -0.00015 0.24883 4 3PY -0.00017 -0.00026 -0.00007 0.24874 5 3PZ 0.06039 0.10287 0.00012 0.00021 0.17324 6 4PX -0.00011 0.00001 0.03869 0.00008 -0.00003 7 4PY -0.00019 0.00000 0.00008 0.03879 -0.00005 8 4PZ 0.01543 -0.05996 -0.00001 -0.00002 0.04501 9 2 O 1S -0.01519 0.01319 -0.00008 -0.00014 0.04180 10 2S 0.03378 -0.02128 0.00019 0.00032 -0.09011 11 3S -0.01941 -0.06691 0.00016 0.00027 -0.07779 12 4PX -0.00021 0.00018 0.10644 0.00002 0.00039 13 4PY -0.00037 0.00032 0.00002 0.10645 0.00068 14 4PZ 0.14236 -0.08643 0.00034 0.00059 -0.21720 15 5PX -0.00012 0.00010 0.04093 0.00002 0.00018 16 5PY -0.00021 0.00018 0.00002 0.04095 0.00031 17 5PZ 0.04717 -0.11726 0.00011 0.00019 -0.08696 18 3 Si 1S -0.01122 0.00848 -0.00004 -0.00007 0.02123 19 2S 0.00848 -0.06022 0.00003 0.00004 -0.00984 20 3PX -0.00004 0.00003 -0.00419 0.00001 0.00010 21 3PY -0.00007 0.00004 0.00001 -0.00418 0.00017 22 3PZ -0.02123 0.00984 -0.00010 -0.00017 0.06515 23 4PX 0.00010 0.00001 0.00639 -0.00006 0.00006 24 4PY 0.00017 0.00004 -0.00006 0.00633 0.00010 25 4PZ -0.02027 -0.09466 0.00001 0.00002 -0.00816 26 4 Cl 1S -0.01469 -0.05308 -0.01086 -0.01880 -0.00643 27 2S -0.05997 -0.08283 0.00489 0.00846 -0.03049 28 3PX 0.06479 0.06246 -0.01630 -0.12121 0.04694 29 3PY 0.11210 0.10805 -0.12121 -0.15597 0.08121 30 3PZ -0.04639 -0.10597 0.04510 0.07803 0.04882 31 4PX 0.04364 0.04470 -0.01450 -0.10977 0.03602 32 4PY 0.07550 0.07733 -0.10977 -0.14099 0.06232 33 4PZ -0.03582 -0.08853 0.03988 0.06899 0.05085 34 5 Cl 1S -0.01467 -0.05307 -0.01088 0.01887 -0.00633 35 2S -0.05987 -0.08275 0.00486 -0.00826 -0.03052 36 3PX 0.06489 0.06258 -0.01618 0.12111 0.04756 37 3PY -0.11190 -0.10743 0.12096 -0.15522 -0.08225 38 3PZ -0.04702 -0.10640 0.04572 -0.07918 0.04803 39 4PX 0.04380 0.04488 -0.01436 0.10969 0.03659 40 4PY -0.07537 -0.07679 0.10949 -0.14036 -0.06328 41 4PZ -0.03627 -0.08879 0.04043 -0.07007 0.05018 42 6 Cl 1S -0.01467 -0.05307 0.02178 -0.00001 -0.00633 43 2S -0.05987 -0.08276 -0.00958 0.00008 -0.03052 44 3PX -0.12935 -0.12432 -0.22528 0.00049 -0.09501 45 3PY 0.00036 0.00058 0.00064 0.05388 0.00015 46 3PZ -0.04702 -0.10639 -0.09142 0.00008 0.04802 47 4PX -0.08717 -0.08893 -0.20377 0.00036 -0.07309 48 4PY 0.00033 0.00054 0.00056 0.04905 0.00012 49 4PZ -0.03627 -0.08878 -0.08090 0.00005 0.05017 50 7 Cl 1S -0.00094 -0.01170 -0.00197 -0.00001 0.00232 51 2S -0.00449 -0.01183 -0.00437 0.00002 0.00217 52 3PX -0.00706 -0.00209 0.00881 -0.00005 0.01809 53 3PY 0.00008 -0.00019 -0.00005 0.00007 -0.00002 54 3PZ 0.00919 -0.06236 -0.01755 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0.00000 0.00000 0.00000 0.00000 0.00000 63 4PX -0.00366 -0.00085 -0.00043 0.00000 -0.01071 64 4PY 0.00009 -0.00048 -0.00011 0.00000 -0.00462 65 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 66 9 Cl 1S 0.00002 0.00000 0.00000 0.00000 -0.00013 67 2S 0.00025 -0.00018 -0.00017 0.00000 -0.00172 68 3PX -0.00034 0.00000 0.00000 0.00000 -0.00117 69 3PY 0.00000 0.00000 0.00000 0.00000 -0.00037 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 4PX -0.00368 -0.00087 -0.00043 0.00000 -0.01080 72 4PY 0.00009 -0.00049 -0.00011 0.00000 -0.00465 73 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 56 57 58 59 60 56 4PY 0.57067 57 4PZ 0.00000 0.55087 58 8 Cl 1S -0.00011 0.00000 0.73941 59 2S -0.00188 0.00000 0.46947 0.43490 60 3PX -0.00031 0.00000 0.00000 0.00000 0.52484 61 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 62 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 63 4PX -0.00409 0.00000 0.00000 0.00000 0.33272 64 4PY -0.00070 0.00000 0.00000 0.00000 0.00000 65 4PZ 0.00000 -0.00092 0.00000 0.00000 0.00000 66 9 Cl 1S -0.00011 0.00000 0.00000 0.00002 0.00000 67 2S -0.00188 0.00000 0.00002 0.00025 0.00000 68 3PX -0.00031 0.00000 0.00000 0.00000 0.00000 69 3PY -0.00004 0.00000 0.00000 -0.00035 0.00000 70 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 71 4PX -0.00406 -0.00001 0.00000 0.00000 -0.00001 72 4PY -0.00070 0.00001 -0.00024 -0.00359 0.00000 73 4PZ 0.00001 -0.00093 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.45065 62 3PZ 0.00000 0.54855 63 4PX 0.00000 0.00000 0.52276 64 4PY 0.27690 0.00000 0.00000 0.42828 65 4PZ 0.00000 0.34894 0.00000 0.00000 0.55087 66 9 Cl 1S 0.00000 0.00000 0.00000 -0.00024 0.00000 67 2S -0.00035 0.00000 0.00000 -0.00359 0.00000 68 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 -0.00189 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 71 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 72 4PY -0.00189 0.00000 0.00000 -0.02019 0.00000 73 4PZ 0.00000 -0.00004 0.00000 0.00000 -0.00093 66 67 68 69 70 66 9 Cl 1S 0.73940 67 2S 0.46944 0.43485 68 3PX 0.00000 0.00000 0.52495 69 3PY 0.00000 0.00000 0.00000 0.45014 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.54888 71 4PX 0.00000 0.00000 0.33283 0.00000 0.00000 72 4PY 0.00000 0.00000 0.00000 0.27654 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.00000 0.34929 71 72 73 71 4PX 0.52298 72 4PY 0.00000 0.42768 73 4PZ 0.00000 0.00000 0.55161 Gross orbital populations: 1 1 1 Si 1S 0.65983 2 2S 0.42794 3 3PX 0.49457 4 3PY 0.49440 5 3PZ 0.40488 6 4PX 0.11712 7 4PY 0.11734 8 4PZ 0.15573 9 2 O 1S 1.99914 10 2S 0.87450 11 3S 0.93128 12 4PX 1.25513 13 4PY 1.25508 14 4PZ 1.07009 15 5PX 0.60208 16 5PY 0.60212 17 5PZ 0.40167 18 3 Si 1S 0.65983 19 2S 0.42794 20 3PX 0.49457 21 3PY 0.49440 22 3PZ 0.40488 23 4PX 0.11712 24 4PY 0.11734 25 4PZ 0.15573 26 4 Cl 1S 1.18118 27 2S 0.81265 28 3PX 0.88451 29 3PY 0.77786 30 3PZ 0.91900 31 4PX 0.90692 32 4PY 0.78345 33 4PZ 0.94545 34 5 Cl 1S 1.18119 35 2S 0.81270 36 3PX 0.88433 37 3PY 0.77857 38 3PZ 0.91849 39 4PX 0.90675 40 4PY 0.78417 41 4PZ 0.94463 42 6 Cl 1S 1.18118 43 2S 0.81270 44 3PX 0.72493 45 3PY 0.93801 46 3PZ 0.91848 47 4PX 0.72214 48 4PY 0.96874 49 4PZ 0.94463 50 7 Cl 1S 1.18118 51 2S 0.81270 52 3PX 0.72493 53 3PY 0.93801 54 3PZ 0.91848 55 4PX 0.72214 56 4PY 0.96874 57 4PZ 0.94463 58 8 Cl 1S 1.18119 59 2S 0.81270 60 3PX 0.88433 61 3PY 0.77857 62 3PZ 0.91849 63 4PX 0.90675 64 4PY 0.78417 65 4PZ 0.94463 66 9 Cl 1S 1.18118 67 2S 0.81265 68 3PX 0.88451 69 3PY 0.77786 70 3PZ 0.91900 71 4PX 0.90692 72 4PY 0.78345 73 4PZ 0.94545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.108050 0.102659 -0.107888 0.261401 0.261344 0.261361 2 O 0.102659 9.002034 0.102659 -0.036056 -0.036040 -0.036040 3 Si -0.107888 0.102659 2.108050 -0.005058 -0.005027 -0.005026 4 Cl 0.261401 -0.036056 -0.005058 7.056676 -0.033079 -0.033079 5 Cl 0.261344 -0.036040 -0.005027 -0.033079 7.056316 -0.032881 6 Cl 0.261361 -0.036040 -0.005026 -0.033079 -0.032881 7.056280 7 Cl -0.005026 -0.036040 0.261361 -0.000001 -0.000001 0.000195 8 Cl -0.005027 -0.036040 0.261344 -0.000001 0.000195 -0.000001 9 Cl -0.005058 -0.036056 0.261401 0.000206 -0.000001 -0.000001 7 8 9 1 Si -0.005026 -0.005027 -0.005058 2 O -0.036040 -0.036040 -0.036056 3 Si 0.261361 0.261344 0.261401 4 Cl -0.000001 -0.000001 0.000206 5 Cl -0.000001 0.000195 -0.000001 6 Cl 0.000195 -0.000001 -0.000001 7 Cl 7.056280 -0.032881 -0.033079 8 Cl -0.032881 7.056316 -0.033079 9 Cl -0.033079 -0.033079 7.056676 Mulliken atomic charges: 1 1 Si 1.128184 2 O -0.991081 3 Si 1.128184 4 Cl -0.211009 5 Cl -0.210827 6 Cl -0.210808 7 Cl -0.210808 8 Cl -0.210827 9 Cl -0.211009 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 1.128184 2 O -0.991081 3 Si 1.128184 4 Cl -0.211009 5 Cl -0.210827 6 Cl -0.210808 7 Cl -0.210808 8 Cl -0.210827 9 Cl -0.211009 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Si 2.301305 2 O -1.691154 3 Si 2.301305 4 Cl -0.485360 5 Cl -0.485224 6 Cl -0.485144 7 Cl -0.485144 8 Cl -0.485224 9 Cl -0.485360 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 2.301305 2 O -1.691154 3 Si 2.301305 4 Cl -0.485360 5 Cl -0.485224 6 Cl -0.485144 7 Cl -0.485144 8 Cl -0.485224 9 Cl -0.485360 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1747.9108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0080 Y= 0.0137 Z= 0.0000 Tot= 0.0158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.3986 YY= -107.3992 ZZ= -107.7761 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1260 YY= 0.1254 ZZ= -0.2515 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8501 YYY= 0.0201 ZZZ= 0.0000 XYY= 5.8733 XXY= 0.0173 XXZ= 0.0000 XZZ= 0.0060 YZZ= 0.0083 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.8464 YYYY= -1007.0126 ZZZZ= -2911.0928 XXXY= 0.3287 XXXZ= 0.0000 YYYX= 0.4050 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -335.7805 XXZZ= -677.5927 YYZZ= -677.4266 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1476 N-N= 2.298785438919D+02 E-N=-8.320359364928D+02 KE= 1.120896155770D+02 Symmetry A' KE= 9.028253846550D+01 Symmetry A" KE= 2.180707711152D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.233280 29.122291 2 O -1.097894 2.577067 3 O -0.902008 0.463570 4 O -0.892034 0.549502 5 O -0.864680 0.552862 6 O -0.864517 0.552942 7 O -0.863849 0.556857 8 O -0.863676 0.556958 9 O -0.685334 1.423295 10 O -0.547893 0.697829 11 O -0.517950 0.951388 12 O -0.503732 1.289554 13 O -0.503674 1.290372 14 O -0.459608 0.773909 15 O -0.459468 0.773695 16 O -0.413906 1.451668 17 O -0.413826 1.450706 18 O -0.397336 0.829918 19 O -0.384028 0.923303 20 O -0.380753 0.859255 21 O -0.380743 0.859600 22 O -0.380590 0.888171 23 O -0.380577 0.888837 24 O -0.365934 0.912777 25 O -0.365777 0.913084 26 O -0.364446 1.033094 27 O -0.364385 1.032494 28 O -0.359128 0.933964 29 O -0.358743 0.935847 30 V -0.123074 1.213271 31 V -0.102415 1.155007 32 V -0.028613 0.973222 33 V -0.028186 0.974165 34 V -0.010358 1.265692 35 V 0.009764 1.227046 36 V 0.010056 1.227236 37 V 0.055388 1.241615 38 V 0.210695 0.834323 39 V 0.210799 0.833929 40 V 0.282028 1.019299 41 V 0.311307 0.925499 42 V 0.311799 0.925884 43 V 0.391093 1.626268 44 V 0.542541 2.028093 45 V 0.542583 2.028025 46 V 0.651492 1.633235 47 V 0.652386 1.633898 48 V 0.664603 1.594734 49 V 0.671636 1.595652 50 V 0.684055 1.672009 51 V 0.684296 1.672191 52 V 0.695949 1.646332 53 V 0.696232 1.646625 54 V 0.716516 1.679973 55 V 0.720480 1.683312 56 V 0.733751 1.828840 57 V 0.733872 1.825889 58 V 0.755844 1.706407 59 V 0.762438 1.678083 60 V 0.765675 1.678759 61 V 0.766091 1.679065 62 V 0.821065 2.436223 63 V 0.821285 2.439614 64 V 0.904513 3.024565 65 V 1.433317 4.200867 66 V 4.329673 1.737739 67 V 6.880234 2.710941 68 V 6.881368 2.710751 69 V 7.048703 2.763377 70 V 7.064269 2.766691 71 V 7.577129 2.885185 72 V 10.579961 3.051354 73 V 12.594207 3.108744 Total kinetic energy from orbitals= 1.120896155770D+02 Exact polarizability: 95.487 -0.084 95.389 0.000 0.000 69.140 Approx polarizability: 147.644 -0.155 147.464 0.000 0.000 74.708 ******************************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: SiO Frequency Storage needed: 16333 in NPA, 21625 in NBO ( 33554141 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Val( 3S) 0.85579 -0.25159 2 Si 1 S Ryd( 4S) 0.00097 6.27802 3 Si 1 px Val( 3p) 0.53963 -0.12968 4 Si 1 px Ryd( 4p) 0.01147 0.44852 5 Si 1 py Val( 3p) 0.53964 -0.12982 6 Si 1 py Ryd( 4p) 0.01146 0.44804 7 Si 1 pz Val( 3p) 0.42529 -0.06250 8 Si 1 pz Ryd( 4p) 0.00682 0.45729 9 O 2 S Cor( 1S) 1.99982 -19.04401 10 O 2 S Val( 2S) 1.72100 -1.07781 11 O 2 S Ryd( 3S) 0.00164 1.51408 12 O 2 px Val( 2p) 1.89490 -0.43072 13 O 2 px Ryd( 3p) 0.00099 0.73438 14 O 2 py Val( 2p) 1.89486 -0.43072 15 O 2 py Ryd( 3p) 0.00099 0.73412 16 O 2 pz Val( 2p) 1.78102 -0.52970 17 O 2 pz Ryd( 3p) 0.00257 2.79115 18 Si 3 S Val( 3S) 0.85579 -0.25159 19 Si 3 S Ryd( 4S) 0.00097 6.27802 20 Si 3 px Val( 3p) 0.53963 -0.12968 21 Si 3 px Ryd( 4p) 0.01147 0.44852 22 Si 3 py Val( 3p) 0.53964 -0.12982 23 Si 3 py Ryd( 4p) 0.01146 0.44804 24 Si 3 pz Val( 3p) 0.42529 -0.06250 25 Si 3 pz Ryd( 4p) 0.00682 0.45729 26 Cl 4 S Val( 3S) 1.90517 -0.78799 27 Cl 4 S Ryd( 4S) 0.00022 7.40575 28 Cl 4 px Val( 3p) 1.84544 -0.36514 29 Cl 4 px Ryd( 4p) 0.00014 0.79467 30 Cl 4 py Val( 3p) 1.66612 -0.36661 31 Cl 4 py Ryd( 4p) 0.00030 0.91755 32 Cl 4 pz Val( 3p) 1.90259 -0.36449 33 Cl 4 pz Ryd( 4p) 0.00027 0.75629 34 Cl 5 S Val( 3S) 1.90511 -0.78811 35 Cl 5 S Ryd( 4S) 0.00022 7.40365 36 Cl 5 px Val( 3p) 1.84508 -0.36530 37 Cl 5 px Ryd( 4p) 0.00014 0.79437 38 Cl 5 py Val( 3p) 1.66721 -0.36675 39 Cl 5 py Ryd( 4p) 0.00030 0.91678 40 Cl 5 pz Val( 3p) 1.90157 -0.36462 41 Cl 5 pz Ryd( 4p) 0.00027 0.75729 42 Cl 6 S Val( 3S) 1.90511 -0.78811 43 Cl 6 S Ryd( 4S) 0.00022 7.40366 44 Cl 6 px Val( 3p) 1.57704 -0.36750 45 Cl 6 px Ryd( 4p) 0.00038 0.97824 46 Cl 6 py Val( 3p) 1.93525 -0.36455 47 Cl 6 py Ryd( 4p) 0.00006 0.73292 48 Cl 6 pz Val( 3p) 1.90156 -0.36462 49 Cl 6 pz Ryd( 4p) 0.00027 0.75732 50 Cl 7 S Val( 3S) 1.90511 -0.78811 51 Cl 7 S Ryd( 4S) 0.00022 7.40366 52 Cl 7 px Val( 3p) 1.57704 -0.36750 53 Cl 7 px Ryd( 4p) 0.00038 0.97824 54 Cl 7 py Val( 3p) 1.93525 -0.36455 55 Cl 7 py Ryd( 4p) 0.00006 0.73292 56 Cl 7 pz Val( 3p) 1.90156 -0.36462 57 Cl 7 pz Ryd( 4p) 0.00027 0.75732 58 Cl 8 S Val( 3S) 1.90511 -0.78811 59 Cl 8 S Ryd( 4S) 0.00022 7.40365 60 Cl 8 px Val( 3p) 1.84508 -0.36530 61 Cl 8 px Ryd( 4p) 0.00014 0.79437 62 Cl 8 py Val( 3p) 1.66721 -0.36675 63 Cl 8 py Ryd( 4p) 0.00030 0.91678 64 Cl 8 pz Val( 3p) 1.90157 -0.36462 65 Cl 8 pz Ryd( 4p) 0.00027 0.75729 66 Cl 9 S Val( 3S) 1.90517 -0.78799 67 Cl 9 S Ryd( 4S) 0.00022 7.40575 68 Cl 9 px Val( 3p) 1.84544 -0.36514 69 Cl 9 px Ryd( 4p) 0.00014 0.79467 70 Cl 9 py Val( 3p) 1.66612 -0.36661 71 Cl 9 py Ryd( 4p) 0.00030 0.91755 72 Cl 9 pz Val( 3p) 1.90259 -0.36449 73 Cl 9 pz Ryd( 4p) 0.00027 0.75629 [ 80 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.60892 10.00000 2.36035 0.03073 12.39108 O 2 -1.29780 1.99982 7.29178 0.00620 9.29780 Si 3 1.60892 10.00000 2.36035 0.03073 12.39108 Cl 4 -0.32024 10.00000 7.31931 0.00092 17.32024 Cl 5 -0.31990 10.00000 7.31897 0.00092 17.31990 Cl 6 -0.31989 10.00000 7.31896 0.00092 17.31989 Cl 7 -0.31989 10.00000 7.31896 0.00092 17.31989 Cl 8 -0.31990 10.00000 7.31897 0.00092 17.31990 Cl 9 -0.32024 10.00000 7.31931 0.00092 17.32024 ======================================================================= * Total * 0.00000 81.99982 55.92697 0.07321 138.00000 Natural Population -------------------------------------------------------- Effective Core 80.00000 Core 1.99982 ( 99.9910% of 2) Valence 55.92697 ( 99.8696% of 56) Natural Minimal Basis 137.92679 ( 99.9470% of 138) Natural Rydberg Basis 0.07321 ( 0.0530% of 138) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.86)3p( 1.50)4p( 0.03) O 2 [core]2S( 1.72)2p( 5.57) Si 3 [core]3S( 0.86)3p( 1.50)4p( 0.03) Cl 4 [core]3S( 1.91)3p( 5.41) Cl 5 [core]3S( 1.91)3p( 5.41) Cl 6 [core]3S( 1.91)3p( 5.41) Cl 7 [core]3S( 1.91)3p( 5.41) Cl 8 [core]3S( 1.91)3p( 5.41) Cl 9 [core]3S( 1.91)3p( 5.41) 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) 1.90 136.13137 1.86863 1 10 0 18 3 10 0.07 2(2) 1.90 136.13137 1.86863 1 10 0 18 3 10 0.07 3(1) 1.80 136.68174 1.31826 1 8 0 20 0 8 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 80.00000 Core 1.99982 ( 99.991% of 2) Valence Lewis 54.68192 ( 97.646% of 56) ================== ============================ Total Lewis 136.68174 ( 99.045% of 138) ----------------------------------------------------- Valence non-Lewis 1.24322 ( 0.901% of 138) Rydberg non-Lewis 0.07504 ( 0.054% of 138) ================== ============================ Total non-Lewis 1.31826 ( 0.955% of 138) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98627) BD ( 1)Si 1 - O 2 ( 12.89%) 0.3591*Si 1 s( 26.87%)p 2.72( 73.13%) 0.5170 0.0373 0.0012 0.0000 0.0020 0.0001 -0.8551 0.0126 ( 87.11%) 0.9333* O 2 s( 50.00%)p 1.00( 50.00%) -0.0001 0.7071 0.0032 -0.0010 0.0000 -0.0017 0.0000 0.7069 0.0162 2. (1.96367) BD ( 1)Si 1 -Cl 4 ( 27.63%) 0.5257*Si 1 s( 24.39%)p 3.10( 75.61%) 0.4938 -0.0086 -0.4081 -0.0281 -0.7061 -0.0486 0.2961 0.0132 ( 72.37%) 0.8507*Cl 4 s( 15.44%)p 5.48( 84.56%) 0.3929 0.0039 0.4401 0.0028 0.7615 0.0048 -0.2684 -0.0026 3. (1.96367) BD ( 1)Si 1 -Cl 5 ( 27.64%) 0.5257*Si 1 s( 24.41%)p 3.10( 75.59%) 0.4940 -0.0085 -0.4074 -0.0281 0.7048 0.0487 0.2996 0.0133 ( 72.36%) 0.8507*Cl 5 s( 15.44%)p 5.48( 84.56%) 0.3929 0.0039 0.4406 0.0027 -0.7598 -0.0047 -0.2723 -0.0026 4. (1.96367) BD ( 1)Si 1 -Cl 6 ( 27.64%) 0.5257*Si 1 s( 24.41%)p 3.10( 75.59%) -0.4940 0.0085 -0.8141 -0.0562 0.0012 0.0001 -0.2996 -0.0133 ( 72.36%) 0.8507*Cl 6 s( 15.44%)p 5.48( 84.56%) -0.3929 -0.0039 0.8783 0.0055 -0.0025 0.0000 0.2723 0.0026 5. (1.98627) BD ( 1) O 2 -Si 3 ( 87.11%) 0.9333* O 2 s( 50.00%)p 1.00( 50.00%) 0.0001 -0.7071 -0.0032 0.0010 0.0000 0.0017 0.0000 0.7069 0.0162 ( 12.89%) 0.3591*Si 3 s( 26.87%)p 2.72( 73.13%) -0.5170 -0.0373 -0.0012 0.0000 -0.0020 -0.0001 -0.8551 0.0126 6. (1.96367) BD ( 1)Si 3 -Cl 7 ( 27.64%) 0.5257*Si 3 s( 24.41%)p 3.10( 75.59%) -0.4940 0.0085 -0.8141 -0.0562 0.0012 0.0001 0.2996 0.0133 ( 72.36%) 0.8507*Cl 7 s( 15.44%)p 5.48( 84.56%) -0.3929 -0.0039 0.8783 0.0055 -0.0025 0.0000 -0.2723 -0.0026 7. (1.96367) BD ( 1)Si 3 -Cl 8 ( 27.64%) 0.5257*Si 3 s( 24.41%)p 3.10( 75.59%) 0.4940 -0.0085 -0.4074 -0.0281 0.7048 0.0487 -0.2996 -0.0133 ( 72.36%) 0.8507*Cl 8 s( 15.44%)p 5.48( 84.56%) 0.3929 0.0039 0.4406 0.0027 -0.7598 -0.0047 0.2723 0.0026 8. (1.96367) BD ( 1)Si 3 -Cl 9 ( 27.63%) 0.5257*Si 3 s( 24.39%)p 3.10( 75.61%) 0.4938 -0.0086 -0.4081 -0.0281 -0.7061 -0.0486 -0.2961 -0.0132 ( 72.37%) 0.8507*Cl 9 s( 15.44%)p 5.48( 84.56%) 0.3929 0.0039 0.4401 0.0028 0.7615 0.0048 0.2684 0.0026 9. (1.99982) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.89519) LP ( 1) O 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.8717 -0.0103 -0.4900 0.0058 0.0000 0.0000 11. (1.89510) LP ( 2) O 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0028 0.0001 0.4900 -0.0058 0.8717 -0.0103 0.0000 0.0000 12. (1.98603) LP ( 1)Cl 4 s( 84.05%)p 0.19( 15.95%) 0.9168 -0.0019 -0.1761 0.0003 -0.3047 0.0005 0.1889 -0.0002 13. (1.93538) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 -0.8667 0.0013 0.4988 -0.0007 -0.0055 0.0000 14. (1.93489) LP ( 3)Cl 4 s( 0.51%)p99.99( 99.49%) 0.0717 0.0005 -0.1552 0.0003 -0.2802 0.0006 -0.9446 0.0001 15. (1.98601) LP ( 1)Cl 5 s( 84.05%)p 0.19( 15.95%) 0.9168 -0.0019 -0.1754 0.0003 0.3042 -0.0005 0.1905 -0.0002 16. (1.93526) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0042 0.0000 0.8516 -0.0013 0.5199 -0.0008 -0.0665 0.0000 17. (1.93485) LP ( 3)Cl 5 s( 0.51%)p99.99( 99.49%) 0.0716 0.0005 -0.2232 0.0004 0.2447 -0.0006 -0.9408 0.0001 18. (1.98601) LP ( 1)Cl 6 s( 84.05%)p 0.19( 15.95%) 0.9168 -0.0019 0.3511 -0.0006 -0.0001 0.0000 0.1905 -0.0002 19. (1.93526) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0046 0.0000 0.0272 -0.0001 0.9970 -0.0015 -0.0720 0.0000 20. (1.93485) LP ( 3)Cl 6 s( 0.51%)p99.99( 99.49%) 0.0715 0.0005 0.3234 -0.0007 -0.0770 0.0001 -0.9404 0.0001 21. (1.98601) LP ( 1)Cl 7 s( 84.05%)p 0.19( 15.95%) 0.9168 -0.0019 0.3511 -0.0006 -0.0001 0.0000 -0.1905 0.0002 22. (1.93526) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0046 0.0000 0.0272 -0.0001 0.9970 -0.0015 0.0720 0.0000 23. (1.93485) LP ( 3)Cl 7 s( 0.51%)p99.99( 99.49%) 0.0715 0.0005 0.3234 -0.0007 -0.0770 0.0001 0.9404 -0.0001 24. (1.98601) LP ( 1)Cl 8 s( 84.05%)p 0.19( 15.95%) 0.9168 -0.0019 -0.1754 0.0003 0.3042 -0.0005 -0.1905 0.0002 25. (1.93526) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0042 0.0000 0.8516 -0.0013 0.5199 -0.0008 0.0665 0.0000 26. (1.93485) LP ( 3)Cl 8 s( 0.51%)p99.99( 99.49%) 0.0716 0.0005 -0.2232 0.0004 0.2447 -0.0006 0.9408 -0.0001 27. (1.98603) LP ( 1)Cl 9 s( 84.05%)p 0.19( 15.95%) 0.9168 -0.0019 -0.1761 0.0003 -0.3047 0.0005 -0.1889 0.0002 28. (1.93538) LP ( 2)Cl 9 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 -0.8667 0.0013 0.4988 -0.0007 0.0055 0.0000 29. (1.93489) LP ( 3)Cl 9 s( 0.51%)p99.99( 99.49%) 0.0717 0.0005 -0.1552 0.0003 -0.2802 0.0006 0.9446 -0.0001 30. (0.01269) RY*( 1)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0591 0.8554 0.0354 -0.5134 0.0000 -0.0002 31. (0.01266) RY*( 2)Si 1 s( 0.00%)p 1.00(100.00%) -0.0001 0.0008 -0.0354 0.5134 -0.0589 0.8554 -0.0001 0.0026 32. (0.00648) RY*( 3)Si 1 s( 7.35%)p12.60( 92.65%) 0.0234 0.2702 0.0000 0.0010 -0.0001 0.0021 0.0118 -0.9624 33. (0.00081) RY*( 4)Si 1 s( 92.56%)p 0.08( 7.44%) -0.0134 0.9620 -0.0001 -0.0008 -0.0001 -0.0013 0.0378 0.2702 34. (0.00168) RY*( 1) O 2 s(100.00%)p 0.00( 0.00%) 0.0000 -0.0045 1.0000 0.0000 -0.0016 -0.0001 -0.0019 0.0000 0.0000 35. (0.00146) RY*( 2) O 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0229 0.9997 36. (0.00073) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0019 0.0000 0.0000 0.0118 0.9999 0.0000 0.0000 37. (0.00073) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0016 0.0118 0.9999 0.0000 0.0000 0.0000 0.0000 38. (0.01269) RY*( 1)Si 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0591 0.8554 0.0354 -0.5134 0.0000 0.0002 39. (0.01266) RY*( 2)Si 3 s( 0.00%)p 1.00(100.00%) -0.0001 0.0008 -0.0354 0.5134 -0.0589 0.8554 0.0001 -0.0026 40. (0.00648) RY*( 3)Si 3 s( 7.35%)p12.60( 92.65%) 0.0234 0.2702 0.0000 0.0010 -0.0001 0.0021 -0.0118 0.9624 41. (0.00081) RY*( 4)Si 3 s( 92.56%)p 0.08( 7.44%) -0.0134 0.9620 -0.0001 -0.0008 -0.0001 -0.0013 -0.0378 -0.2702 42. (0.00060) RY*( 1)Cl 4 s( 26.33%)p 2.80( 73.67%) 0.0027 0.5131 0.0011 -0.3785 0.0019 -0.6548 -0.0008 0.4058 43. (0.00020) RY*( 2)Cl 4 s( 1.37%)p71.91( 98.63%) 0.0001 0.1171 -0.0004 -0.2034 -0.0006 -0.3521 -0.0001 -0.9061 44. (0.00006) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 45. (0.00001) RY*( 4)Cl 4 s( 72.30%)p 0.38( 27.70%) 46. (0.00060) RY*( 1)Cl 5 s( 26.37%)p 2.79( 73.63%) 0.0027 0.5135 0.0011 -0.3793 -0.0019 0.6532 -0.0008 0.4071 47. (0.00020) RY*( 2)Cl 5 s( 1.37%)p72.15( 98.63%) 0.0001 0.1169 -0.0004 -0.2027 0.0006 0.3545 -0.0001 -0.9053 48. (0.00006) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 49. (0.00001) RY*( 4)Cl 5 s( 72.26%)p 0.38( 27.74%) 50. (0.00060) RY*( 1)Cl 6 s( 26.37%)p 2.79( 73.63%) 0.0027 0.5135 -0.0022 0.7554 0.0000 -0.0025 -0.0008 0.4072 51. (0.00020) RY*( 2)Cl 6 s( 1.37%)p72.14( 98.63%) 0.0001 0.1169 0.0007 0.4085 0.0000 0.0013 -0.0001 -0.9052 52. (0.00006) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 53. (0.00001) RY*( 4)Cl 6 s( 72.27%)p 0.38( 27.73%) 54. (0.00060) RY*( 1)Cl 7 s( 26.37%)p 2.79( 73.63%) 0.0027 0.5135 -0.0022 0.7554 0.0000 -0.0025 0.0008 -0.4072 55. (0.00020) RY*( 2)Cl 7 s( 1.37%)p72.14( 98.63%) 0.0001 0.1169 0.0007 0.4085 0.0000 0.0013 0.0001 0.9052 56. (0.00006) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 57. (0.00001) RY*( 4)Cl 7 s( 72.27%)p 0.38( 27.73%) 58. (0.00060) RY*( 1)Cl 8 s( 26.37%)p 2.79( 73.63%) 0.0027 0.5135 0.0011 -0.3793 -0.0019 0.6532 0.0008 -0.4071 59. (0.00020) RY*( 2)Cl 8 s( 1.37%)p72.15( 98.63%) 0.0001 0.1169 -0.0004 -0.2027 0.0006 0.3545 0.0001 0.9053 60. (0.00006) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 61. (0.00001) RY*( 4)Cl 8 s( 72.26%)p 0.38( 27.74%) 62. (0.00060) RY*( 1)Cl 9 s( 26.33%)p 2.80( 73.67%) 0.0027 0.5131 0.0011 -0.3785 0.0019 -0.6548 0.0008 -0.4058 63. (0.00020) RY*( 2)Cl 9 s( 1.37%)p71.91( 98.63%) 0.0001 0.1171 -0.0004 -0.2034 -0.0006 -0.3521 0.0001 0.9061 64. (0.00006) RY*( 3)Cl 9 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4)Cl 9 s( 72.30%)p 0.38( 27.70%) 66. (0.16582) BD*( 1)Si 1 - O 2 ( 87.11%) 0.9333*Si 1 s( 26.87%)p 2.72( 73.13%) 0.5170 0.0373 0.0012 0.0000 0.0020 0.0001 -0.8551 0.0126 ( 12.89%) -0.3591* O 2 s( 50.00%)p 1.00( 50.00%) -0.0001 0.7071 0.0032 -0.0010 0.0000 -0.0017 0.0000 0.7069 0.0162 67. (0.15201) BD*( 1)Si 1 -Cl 4 ( 72.37%) 0.8507*Si 1 s( 24.39%)p 3.10( 75.61%) 0.4938 -0.0086 -0.4081 -0.0281 -0.7061 -0.0486 0.2961 0.0132 ( 27.63%) -0.5257*Cl 4 s( 15.44%)p 5.48( 84.56%) 0.3929 0.0039 0.4401 0.0028 0.7615 0.0048 -0.2684 -0.0026 68. (0.15189) BD*( 1)Si 1 -Cl 5 ( 72.36%) 0.8507*Si 1 s( 24.41%)p 3.10( 75.59%) 0.4940 -0.0085 -0.4074 -0.0281 0.7048 0.0487 0.2996 0.0133 ( 27.64%) -0.5257*Cl 5 s( 15.44%)p 5.48( 84.56%) 0.3929 0.0039 0.4406 0.0027 -0.7598 -0.0047 -0.2723 -0.0026 69. (0.15189) BD*( 1)Si 1 -Cl 6 ( 72.36%) 0.8507*Si 1 s( 24.41%)p 3.10( 75.59%) -0.4940 0.0085 -0.8141 -0.0562 0.0012 0.0001 -0.2996 -0.0133 ( 27.64%) -0.5257*Cl 6 s( 15.44%)p 5.48( 84.56%) -0.3929 -0.0039 0.8783 0.0055 -0.0025 0.0000 0.2723 0.0026 70. (0.16582) BD*( 1) O 2 -Si 3 ( 12.89%) 0.3591* O 2 s( 50.00%)p 1.00( 50.00%) -0.0001 0.7071 0.0032 -0.0010 0.0000 -0.0017 0.0000 -0.7069 -0.0162 ( 87.11%) -0.9333*Si 3 s( 26.87%)p 2.72( 73.13%) 0.5170 0.0373 0.0012 0.0000 0.0020 0.0001 0.8551 -0.0126 71. (0.15189) BD*( 1)Si 3 -Cl 7 ( 72.36%) 0.8507*Si 3 s( 24.41%)p 3.10( 75.59%) -0.4940 0.0085 -0.8141 -0.0562 0.0012 0.0001 0.2996 0.0133 ( 27.64%) -0.5257*Cl 7 s( 15.44%)p 5.48( 84.56%) -0.3929 -0.0039 0.8783 0.0055 -0.0025 0.0000 -0.2723 -0.0026 72. (0.15189) BD*( 1)Si 3 -Cl 8 ( 72.36%) 0.8507*Si 3 s( 24.41%)p 3.10( 75.59%) 0.4940 -0.0085 -0.4074 -0.0281 0.7048 0.0487 -0.2996 -0.0133 ( 27.64%) -0.5257*Cl 8 s( 15.44%)p 5.48( 84.56%) 0.3929 0.0039 0.4406 0.0027 -0.7598 -0.0047 0.2723 0.0026 73. (0.15201) BD*( 1)Si 3 -Cl 9 ( 72.37%) 0.8507*Si 3 s( 24.39%)p 3.10( 75.61%) 0.4938 -0.0086 -0.4081 -0.0281 -0.7061 -0.0486 -0.2961 -0.0132 ( 27.63%) -0.5257*Cl 9 s( 15.44%)p 5.48( 84.56%) 0.3929 0.0039 0.4401 0.0028 0.7615 0.0048 0.2684 0.0026 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 ======================================================================================== 2. BD ( 1)Si 1 -Cl 4 71.4 240.0 -- -- -- 107.0 60.0 1.6 3. BD ( 1)Si 1 -Cl 5 71.1 120.1 -- -- -- 107.3 300.1 1.6 4. BD ( 1)Si 1 -Cl 6 71.1 359.9 -- -- -- 107.3 179.8 1.6 6. BD ( 1)Si 3 -Cl 7 108.9 359.9 -- -- -- 72.7 179.8 1.6 7. BD ( 1)Si 3 -Cl 8 108.9 120.1 -- -- -- 72.7 300.1 1.6 8. BD ( 1)Si 3 -Cl 9 108.6 240.0 -- -- -- 73.0 60.0 1.6 10. LP ( 1) O 2 -- -- 90.0 330.7 -- -- -- -- 11. LP ( 2) O 2 -- -- 90.0 60.7 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.3 150.1 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 161.3 241.0 -- -- -- -- 16. LP ( 2)Cl 5 -- -- 93.8 31.4 -- -- -- -- 17. LP ( 3)Cl 5 -- -- 160.6 132.4 -- -- -- -- 19. LP ( 2)Cl 6 -- -- 94.1 88.4 -- -- -- -- 20. LP ( 3)Cl 6 -- -- 160.6 346.6 -- -- -- -- 22. LP ( 2)Cl 7 -- -- 85.9 88.4 -- -- -- -- 23. LP ( 3)Cl 7 -- -- 19.4 346.6 -- -- -- -- 25. LP ( 2)Cl 8 -- -- 86.2 31.4 -- -- -- -- 26. LP ( 3)Cl 8 -- -- 19.4 132.4 -- -- -- -- 28. LP ( 2)Cl 9 -- -- 89.7 150.1 -- -- -- -- 29. LP ( 3)Cl 9 -- -- 18.7 241.0 -- -- -- -- 67. BD*( 1)Si 1 -Cl 4 71.4 240.0 -- -- -- 107.0 60.0 1.6 68. BD*( 1)Si 1 -Cl 5 71.1 120.1 -- -- -- 107.3 300.1 1.6 69. BD*( 1)Si 1 -Cl 6 71.1 359.9 -- -- -- 107.3 179.8 1.6 71. BD*( 1)Si 3 -Cl 7 108.9 359.9 -- -- -- 72.7 179.8 1.6 72. BD*( 1)Si 3 -Cl 8 108.9 120.1 -- -- -- 72.7 300.1 1.6 73. BD*( 1)Si 3 -Cl 9 108.6 240.0 -- -- -- 73.0 60.0 1.6 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)Si 1 - O 2 / 40. RY*( 3)Si 3 1.11 2.10 0.043 1. BD ( 1)Si 1 - O 2 / 66. BD*( 1)Si 1 - O 2 0.61 1.17 0.025 1. BD ( 1)Si 1 - O 2 / 67. BD*( 1)Si 1 -Cl 4 1.19 0.95 0.031 1. BD ( 1)Si 1 - O 2 / 68. BD*( 1)Si 1 -Cl 5 1.19 0.95 0.031 1. BD ( 1)Si 1 - O 2 / 69. BD*( 1)Si 1 -Cl 6 1.19 0.95 0.031 1. BD ( 1)Si 1 - O 2 / 70. BD*( 1) O 2 -Si 3 0.78 1.17 0.028 2. BD ( 1)Si 1 -Cl 4 / 32. RY*( 3)Si 1 0.66 1.76 0.031 2. BD ( 1)Si 1 -Cl 4 / 33. RY*( 4)Si 1 0.90 6.19 0.067 2. BD ( 1)Si 1 -Cl 4 / 66. BD*( 1)Si 1 - O 2 3.43 0.83 0.049 2. BD ( 1)Si 1 -Cl 4 / 68. BD*( 1)Si 1 -Cl 5 3.21 0.62 0.041 2. BD ( 1)Si 1 -Cl 4 / 69. BD*( 1)Si 1 -Cl 6 3.21 0.62 0.041 3. BD ( 1)Si 1 -Cl 5 / 32. RY*( 3)Si 1 0.65 1.76 0.030 3. BD ( 1)Si 1 -Cl 5 / 33. RY*( 4)Si 1 0.90 6.19 0.067 3. BD ( 1)Si 1 -Cl 5 / 66. BD*( 1)Si 1 - O 2 3.42 0.83 0.049 3. BD ( 1)Si 1 -Cl 5 / 67. BD*( 1)Si 1 -Cl 4 3.22 0.62 0.041 3. BD ( 1)Si 1 -Cl 5 / 69. BD*( 1)Si 1 -Cl 6 3.20 0.62 0.041 4. BD ( 1)Si 1 -Cl 6 / 32. RY*( 3)Si 1 0.65 1.76 0.030 4. BD ( 1)Si 1 -Cl 6 / 33. RY*( 4)Si 1 0.90 6.19 0.067 4. BD ( 1)Si 1 -Cl 6 / 66. BD*( 1)Si 1 - O 2 3.41 0.83 0.049 4. BD ( 1)Si 1 -Cl 6 / 67. BD*( 1)Si 1 -Cl 4 3.22 0.62 0.041 4. BD ( 1)Si 1 -Cl 6 / 68. BD*( 1)Si 1 -Cl 5 3.20 0.62 0.041 5. BD ( 1) O 2 -Si 3 / 32. RY*( 3)Si 1 1.11 2.10 0.043 5. BD ( 1) O 2 -Si 3 / 66. BD*( 1)Si 1 - O 2 0.78 1.17 0.028 5. BD ( 1) O 2 -Si 3 / 70. BD*( 1) O 2 -Si 3 0.61 1.17 0.025 5. BD ( 1) O 2 -Si 3 / 71. BD*( 1)Si 3 -Cl 7 1.19 0.95 0.031 5. BD ( 1) O 2 -Si 3 / 72. BD*( 1)Si 3 -Cl 8 1.19 0.95 0.031 5. BD ( 1) O 2 -Si 3 / 73. BD*( 1)Si 3 -Cl 9 1.19 0.95 0.031 6. BD ( 1)Si 3 -Cl 7 / 40. RY*( 3)Si 3 0.65 1.76 0.030 6. BD ( 1)Si 3 -Cl 7 / 41. RY*( 4)Si 3 0.90 6.19 0.067 6. BD ( 1)Si 3 -Cl 7 / 70. BD*( 1) O 2 -Si 3 3.41 0.83 0.049 6. BD ( 1)Si 3 -Cl 7 / 72. BD*( 1)Si 3 -Cl 8 3.20 0.62 0.041 6. BD ( 1)Si 3 -Cl 7 / 73. BD*( 1)Si 3 -Cl 9 3.22 0.62 0.041 7. BD ( 1)Si 3 -Cl 8 / 40. RY*( 3)Si 3 0.65 1.76 0.030 7. BD ( 1)Si 3 -Cl 8 / 41. RY*( 4)Si 3 0.90 6.19 0.067 7. BD ( 1)Si 3 -Cl 8 / 70. BD*( 1) O 2 -Si 3 3.42 0.83 0.049 7. BD ( 1)Si 3 -Cl 8 / 71. BD*( 1)Si 3 -Cl 7 3.20 0.62 0.041 7. BD ( 1)Si 3 -Cl 8 / 73. BD*( 1)Si 3 -Cl 9 3.22 0.62 0.041 8. BD ( 1)Si 3 -Cl 9 / 40. RY*( 3)Si 3 0.66 1.76 0.031 8. BD ( 1)Si 3 -Cl 9 / 41. RY*( 4)Si 3 0.90 6.19 0.067 8. BD ( 1)Si 3 -Cl 9 / 70. BD*( 1) O 2 -Si 3 3.43 0.83 0.049 8. BD ( 1)Si 3 -Cl 9 / 71. BD*( 1)Si 3 -Cl 7 3.21 0.62 0.041 8. BD ( 1)Si 3 -Cl 9 / 72. BD*( 1)Si 3 -Cl 8 3.21 0.62 0.041 9. CR ( 1) O 2 / 32. RY*( 3)Si 1 1.30 20.18 0.145 9. CR ( 1) O 2 / 40. RY*( 3)Si 3 1.30 20.18 0.145 10. LP ( 1) O 2 / 68. BD*( 1)Si 1 -Cl 5 8.36 0.42 0.054 10. LP ( 1) O 2 / 69. BD*( 1)Si 1 -Cl 6 8.59 0.42 0.054 10. LP ( 1) O 2 / 71. BD*( 1)Si 3 -Cl 7 8.59 0.42 0.054 10. LP ( 1) O 2 / 72. BD*( 1)Si 3 -Cl 8 8.36 0.42 0.054 11. LP ( 2) O 2 / 67. BD*( 1)Si 1 -Cl 4 11.32 0.42 0.062 11. LP ( 2) O 2 / 68. BD*( 1)Si 1 -Cl 5 2.93 0.42 0.032 11. LP ( 2) O 2 / 69. BD*( 1)Si 1 -Cl 6 2.69 0.42 0.030 11. LP ( 2) O 2 / 71. BD*( 1)Si 3 -Cl 7 2.69 0.42 0.030 11. LP ( 2) O 2 / 72. BD*( 1)Si 3 -Cl 8 2.93 0.42 0.032 11. LP ( 2) O 2 / 73. BD*( 1)Si 3 -Cl 9 11.32 0.42 0.062 12. LP ( 1)Cl 4 / 31. RY*( 2)Si 1 3.53 1.16 0.057 12. LP ( 1)Cl 4 / 33. RY*( 4)Si 1 0.90 6.28 0.067 13. LP ( 2)Cl 4 / 30. RY*( 1)Si 1 1.30 0.82 0.030 13. LP ( 2)Cl 4 / 68. BD*( 1)Si 1 -Cl 5 7.85 0.35 0.048 13. LP ( 2)Cl 4 / 69. BD*( 1)Si 1 -Cl 6 7.95 0.35 0.048 14. LP ( 3)Cl 4 / 66. BD*( 1)Si 1 - O 2 8.74 0.57 0.065 14. LP ( 3)Cl 4 / 68. BD*( 1)Si 1 -Cl 5 2.40 0.36 0.027 14. LP ( 3)Cl 4 / 69. BD*( 1)Si 1 -Cl 6 2.29 0.36 0.026 15. LP ( 1)Cl 5 / 30. RY*( 1)Si 1 2.71 1.17 0.050 15. LP ( 1)Cl 5 / 31. RY*( 2)Si 1 0.83 1.16 0.028 15. LP ( 1)Cl 5 / 33. RY*( 4)Si 1 0.90 6.28 0.067 16. LP ( 2)Cl 5 / 31. RY*( 2)Si 1 1.02 0.82 0.026 16. LP ( 2)Cl 5 / 45. RY*( 4)Cl 4 0.50 4.73 0.044 16. LP ( 2)Cl 5 / 67. BD*( 1)Si 1 -Cl 4 8.51 0.35 0.050 16. LP ( 2)Cl 5 / 69. BD*( 1)Si 1 -Cl 6 7.24 0.35 0.046 17. LP ( 3)Cl 5 / 66. BD*( 1)Si 1 - O 2 8.71 0.57 0.065 17. LP ( 3)Cl 5 / 67. BD*( 1)Si 1 -Cl 4 1.75 0.36 0.023 17. LP ( 3)Cl 5 / 69. BD*( 1)Si 1 -Cl 6 3.02 0.36 0.030 18. LP ( 1)Cl 6 / 30. RY*( 1)Si 1 2.61 1.17 0.049 18. LP ( 1)Cl 6 / 31. RY*( 2)Si 1 0.94 1.16 0.029 18. LP ( 1)Cl 6 / 33. RY*( 4)Si 1 0.90 6.28 0.067 19. LP ( 2)Cl 6 / 31. RY*( 2)Si 1 0.98 0.82 0.026 19. LP ( 2)Cl 6 / 45. RY*( 4)Cl 4 0.51 4.73 0.044 19. LP ( 2)Cl 6 / 67. BD*( 1)Si 1 -Cl 4 8.55 0.35 0.050 19. LP ( 2)Cl 6 / 68. BD*( 1)Si 1 -Cl 5 7.18 0.35 0.046 20. LP ( 3)Cl 6 / 66. BD*( 1)Si 1 - O 2 8.70 0.57 0.065 20. LP ( 3)Cl 6 / 67. BD*( 1)Si 1 -Cl 4 1.70 0.36 0.022 20. LP ( 3)Cl 6 / 68. BD*( 1)Si 1 -Cl 5 3.07 0.36 0.030 21. LP ( 1)Cl 7 / 38. RY*( 1)Si 3 2.61 1.17 0.049 21. LP ( 1)Cl 7 / 39. RY*( 2)Si 3 0.94 1.16 0.029 21. LP ( 1)Cl 7 / 41. RY*( 4)Si 3 0.90 6.28 0.067 22. LP ( 2)Cl 7 / 39. RY*( 2)Si 3 0.98 0.82 0.026 22. LP ( 2)Cl 7 / 65. RY*( 4)Cl 9 0.51 4.73 0.044 22. LP ( 2)Cl 7 / 72. BD*( 1)Si 3 -Cl 8 7.18 0.35 0.046 22. LP ( 2)Cl 7 / 73. BD*( 1)Si 3 -Cl 9 8.55 0.35 0.050 23. LP ( 3)Cl 7 / 70. BD*( 1) O 2 -Si 3 8.70 0.57 0.065 23. LP ( 3)Cl 7 / 72. BD*( 1)Si 3 -Cl 8 3.07 0.36 0.030 23. LP ( 3)Cl 7 / 73. BD*( 1)Si 3 -Cl 9 1.70 0.36 0.022 24. LP ( 1)Cl 8 / 38. RY*( 1)Si 3 2.71 1.17 0.050 24. LP ( 1)Cl 8 / 39. RY*( 2)Si 3 0.83 1.16 0.028 24. LP ( 1)Cl 8 / 41. RY*( 4)Si 3 0.90 6.28 0.067 25. LP ( 2)Cl 8 / 39. RY*( 2)Si 3 1.02 0.82 0.026 25. LP ( 2)Cl 8 / 65. RY*( 4)Cl 9 0.50 4.73 0.044 25. LP ( 2)Cl 8 / 71. BD*( 1)Si 3 -Cl 7 7.24 0.35 0.046 25. LP ( 2)Cl 8 / 73. BD*( 1)Si 3 -Cl 9 8.51 0.35 0.050 26. LP ( 3)Cl 8 / 70. BD*( 1) O 2 -Si 3 8.71 0.57 0.065 26. LP ( 3)Cl 8 / 71. BD*( 1)Si 3 -Cl 7 3.02 0.36 0.030 26. LP ( 3)Cl 8 / 73. BD*( 1)Si 3 -Cl 9 1.75 0.36 0.023 27. LP ( 1)Cl 9 / 39. RY*( 2)Si 3 3.53 1.16 0.057 27. LP ( 1)Cl 9 / 41. RY*( 4)Si 3 0.90 6.28 0.067 28. LP ( 2)Cl 9 / 38. RY*( 1)Si 3 1.30 0.82 0.030 28. LP ( 2)Cl 9 / 71. BD*( 1)Si 3 -Cl 7 7.95 0.35 0.048 28. LP ( 2)Cl 9 / 72. BD*( 1)Si 3 -Cl 8 7.85 0.35 0.048 29. LP ( 3)Cl 9 / 70. BD*( 1) O 2 -Si 3 8.74 0.57 0.065 29. LP ( 3)Cl 9 / 71. BD*( 1)Si 3 -Cl 7 2.29 0.36 0.026 29. LP ( 3)Cl 9 / 72. BD*( 1)Si 3 -Cl 8 2.40 0.36 0.027 66. BD*( 1)Si 1 - O 2 / 32. RY*( 3)Si 1 21.86 0.93 0.433 66. BD*( 1)Si 1 - O 2 / 33. RY*( 4)Si 1 14.20 5.36 0.853 66. BD*( 1)Si 1 - O 2 / 34. RY*( 1) O 2 1.91 1.31 0.154 66. BD*( 1)Si 1 - O 2 / 35. RY*( 2) O 2 7.32 2.58 0.424 66. BD*( 1)Si 1 - O 2 / 40. RY*( 3)Si 3 12.94 0.93 0.333 66. BD*( 1)Si 1 - O 2 / 41. RY*( 4)Si 3 5.61 5.36 0.536 66. BD*( 1)Si 1 - O 2 / 42. RY*( 1)Cl 4 0.59 3.71 0.145 66. BD*( 1)Si 1 - O 2 / 46. RY*( 1)Cl 5 0.58 3.72 0.143 66. BD*( 1)Si 1 - O 2 / 50. RY*( 1)Cl 6 0.58 3.72 0.143 67. BD*( 1)Si 1 -Cl 4 / 32. RY*( 3)Si 1 0.93 1.14 0.104 67. BD*( 1)Si 1 -Cl 4 / 33. RY*( 4)Si 1 1.07 5.58 0.249 67. BD*( 1)Si 1 -Cl 4 / 35. RY*( 2) O 2 0.63 2.79 0.135 67. BD*( 1)Si 1 -Cl 4 / 42. RY*( 1)Cl 4 4.70 3.93 0.439 67. BD*( 1)Si 1 -Cl 4 / 43. RY*( 2)Cl 4 0.76 0.87 0.083 67. BD*( 1)Si 1 -Cl 4 / 45. RY*( 4)Cl 4 3.48 4.37 0.399 67. BD*( 1)Si 1 -Cl 4 / 66. BD*( 1)Si 1 - O 2 0.58 0.22 0.025 67. BD*( 1)Si 1 -Cl 4 / 70. BD*( 1) O 2 -Si 3 1.24 0.22 0.037 68. BD*( 1)Si 1 -Cl 5 / 32. RY*( 3)Si 1 0.93 1.14 0.104 68. BD*( 1)Si 1 -Cl 5 / 33. RY*( 4)Si 1 1.07 5.58 0.249 68. BD*( 1)Si 1 -Cl 5 / 35. RY*( 2) O 2 0.63 2.79 0.135 68. BD*( 1)Si 1 -Cl 5 / 46. RY*( 1)Cl 5 4.69 3.93 0.439 68. BD*( 1)Si 1 -Cl 5 / 47. RY*( 2)Cl 5 0.75 0.87 0.083 68. BD*( 1)Si 1 -Cl 5 / 49. RY*( 4)Cl 5 3.47 4.37 0.399 68. BD*( 1)Si 1 -Cl 5 / 66. BD*( 1)Si 1 - O 2 0.58 0.22 0.025 68. BD*( 1)Si 1 -Cl 5 / 70. BD*( 1) O 2 -Si 3 1.25 0.22 0.037 69. BD*( 1)Si 1 -Cl 6 / 32. RY*( 3)Si 1 0.94 1.14 0.104 69. BD*( 1)Si 1 -Cl 6 / 33. RY*( 4)Si 1 1.07 5.58 0.249 69. BD*( 1)Si 1 -Cl 6 / 35. RY*( 2) O 2 0.63 2.79 0.135 69. BD*( 1)Si 1 -Cl 6 / 50. RY*( 1)Cl 6 4.69 3.93 0.439 69. BD*( 1)Si 1 -Cl 6 / 51. RY*( 2)Cl 6 0.75 0.87 0.083 69. BD*( 1)Si 1 -Cl 6 / 53. RY*( 4)Cl 6 3.47 4.37 0.399 69. BD*( 1)Si 1 -Cl 6 / 66. BD*( 1)Si 1 - O 2 0.58 0.22 0.025 69. BD*( 1)Si 1 -Cl 6 / 70. BD*( 1) O 2 -Si 3 1.25 0.22 0.037 70. BD*( 1) O 2 -Si 3 / 32. RY*( 3)Si 1 12.94 0.93 0.333 70. BD*( 1) O 2 -Si 3 / 33. RY*( 4)Si 1 5.61 5.36 0.536 70. BD*( 1) O 2 -Si 3 / 34. RY*( 1) O 2 1.91 1.31 0.154 70. BD*( 1) O 2 -Si 3 / 35. RY*( 2) O 2 7.32 2.58 0.424 70. BD*( 1) O 2 -Si 3 / 40. RY*( 3)Si 3 21.86 0.93 0.433 70. BD*( 1) O 2 -Si 3 / 41. RY*( 4)Si 3 14.20 5.36 0.853 70. BD*( 1) O 2 -Si 3 / 54. RY*( 1)Cl 7 0.58 3.72 0.143 70. BD*( 1) O 2 -Si 3 / 58. RY*( 1)Cl 8 0.58 3.72 0.143 70. BD*( 1) O 2 -Si 3 / 62. RY*( 1)Cl 9 0.59 3.71 0.145 71. BD*( 1)Si 3 -Cl 7 / 35. RY*( 2) O 2 0.63 2.79 0.135 71. BD*( 1)Si 3 -Cl 7 / 40. RY*( 3)Si 3 0.94 1.14 0.104 71. BD*( 1)Si 3 -Cl 7 / 41. RY*( 4)Si 3 1.07 5.58 0.249 71. BD*( 1)Si 3 -Cl 7 / 54. RY*( 1)Cl 7 4.69 3.93 0.439 71. BD*( 1)Si 3 -Cl 7 / 55. RY*( 2)Cl 7 0.75 0.87 0.083 71. BD*( 1)Si 3 -Cl 7 / 57. RY*( 4)Cl 7 3.47 4.37 0.399 71. BD*( 1)Si 3 -Cl 7 / 66. BD*( 1)Si 1 - O 2 1.25 0.22 0.037 71. BD*( 1)Si 3 -Cl 7 / 70. BD*( 1) O 2 -Si 3 0.58 0.22 0.025 72. BD*( 1)Si 3 -Cl 8 / 35. RY*( 2) O 2 0.63 2.79 0.135 72. BD*( 1)Si 3 -Cl 8 / 40. RY*( 3)Si 3 0.93 1.14 0.104 72. BD*( 1)Si 3 -Cl 8 / 41. RY*( 4)Si 3 1.07 5.58 0.249 72. BD*( 1)Si 3 -Cl 8 / 58. RY*( 1)Cl 8 4.69 3.93 0.439 72. BD*( 1)Si 3 -Cl 8 / 59. RY*( 2)Cl 8 0.75 0.87 0.083 72. BD*( 1)Si 3 -Cl 8 / 61. RY*( 4)Cl 8 3.47 4.37 0.399 72. BD*( 1)Si 3 -Cl 8 / 66. BD*( 1)Si 1 - O 2 1.25 0.22 0.037 72. BD*( 1)Si 3 -Cl 8 / 70. BD*( 1) O 2 -Si 3 0.58 0.22 0.025 73. BD*( 1)Si 3 -Cl 9 / 35. RY*( 2) O 2 0.63 2.79 0.135 73. BD*( 1)Si 3 -Cl 9 / 40. RY*( 3)Si 3 0.93 1.14 0.104 73. BD*( 1)Si 3 -Cl 9 / 41. RY*( 4)Si 3 1.07 5.58 0.249 73. BD*( 1)Si 3 -Cl 9 / 62. RY*( 1)Cl 9 4.70 3.93 0.439 73. BD*( 1)Si 3 -Cl 9 / 63. RY*( 2)Cl 9 0.76 0.87 0.083 73. BD*( 1)Si 3 -Cl 9 / 65. RY*( 4)Cl 9 3.48 4.37 0.399 73. BD*( 1)Si 3 -Cl 9 / 66. BD*( 1)Si 1 - O 2 1.24 0.22 0.037 73. BD*( 1)Si 3 -Cl 9 / 70. BD*( 1) O 2 -Si 3 0.58 0.22 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (OSi2Cl6) 1. BD ( 1)Si 1 - O 2 1.98627 -0.96555 67(g),69(g),68(g),40(v) 70(g),66(g) 2. BD ( 1)Si 1 -Cl 4 1.96367 -0.62633 66(g),68(g),69(g),33(g) 32(g) 3. BD ( 1)Si 1 -Cl 5 1.96367 -0.62657 66(g),67(g),69(g),33(g) 32(g) 4. BD ( 1)Si 1 -Cl 6 1.96367 -0.62657 66(g),67(g),68(g),33(g) 32(g) 5. BD ( 1) O 2 -Si 3 1.98627 -0.96555 73(g),71(g),72(g),32(v) 66(g),70(g) 6. BD ( 1)Si 3 -Cl 7 1.96367 -0.62657 70(g),73(g),72(g),41(g) 40(g) 7. BD ( 1)Si 3 -Cl 8 1.96367 -0.62657 70(g),73(g),71(g),41(g) 40(g) 8. BD ( 1)Si 3 -Cl 9 1.96367 -0.62633 70(g),72(g),71(g),41(g) 40(g) 9. CR ( 1) O 2 1.99982 -19.04453 32(v),40(v) 10. LP ( 1) O 2 1.89519 -0.43096 69(v),71(v),68(v),72(v) 11. LP ( 2) O 2 1.89510 -0.43097 67(v),73(v),68(v),72(v) 69(v),71(v) 12. LP ( 1)Cl 4 1.98603 -0.71136 31(v),33(v) 13. LP ( 2)Cl 4 1.93538 -0.36442 69(v),68(v),30(v) 14. LP ( 3)Cl 4 1.93489 -0.36657 66(v),68(v),69(v) 15. LP ( 1)Cl 5 1.98601 -0.71147 30(v),33(v),31(v) 16. LP ( 2)Cl 5 1.93526 -0.36457 67(v),69(v),31(v),45(r) 17. LP ( 3)Cl 5 1.93485 -0.36669 66(v),69(v),67(v) 18. LP ( 1)Cl 6 1.98601 -0.71147 30(v),31(v),33(v) 19. LP ( 2)Cl 6 1.93526 -0.36457 67(v),68(v),31(v),45(r) 20. LP ( 3)Cl 6 1.93485 -0.36669 66(v),68(v),67(v) 21. LP ( 1)Cl 7 1.98601 -0.71147 38(v),39(v),41(v) 22. LP ( 2)Cl 7 1.93526 -0.36457 73(v),72(v),39(v),65(r) 23. LP ( 3)Cl 7 1.93485 -0.36669 70(v),72(v),73(v) 24. LP ( 1)Cl 8 1.98601 -0.71147 38(v),41(v),39(v) 25. LP ( 2)Cl 8 1.93526 -0.36457 73(v),71(v),39(v),65(r) 26. LP ( 3)Cl 8 1.93485 -0.36669 70(v),71(v),73(v) 27. LP ( 1)Cl 9 1.98603 -0.71136 39(v),41(v) 28. LP ( 2)Cl 9 1.93538 -0.36442 71(v),72(v),38(v) 29. LP ( 3)Cl 9 1.93489 -0.36657 70(v),72(v),71(v) 30. RY*( 1)Si 1 0.01269 0.45419 31. RY*( 2)Si 1 0.01266 0.45324 32. RY*( 3)Si 1 0.00648 1.13146 33. RY*( 4)Si 1 0.00081 5.56535 34. RY*( 1) O 2 0.00168 1.51334 35. RY*( 2) O 2 0.00146 2.78101 36. RY*( 3) O 2 0.00073 0.73436 37. RY*( 4) O 2 0.00073 0.73462 38. RY*( 1)Si 3 0.01269 0.45419 39. RY*( 2)Si 3 0.01266 0.45324 40. RY*( 3)Si 3 0.00648 1.13146 41. RY*( 4)Si 3 0.00081 5.56535 42. RY*( 1)Cl 4 0.00060 3.91741 43. RY*( 2)Cl 4 0.00020 0.86227 44. RY*( 3)Cl 4 0.00006 0.73305 45. RY*( 4)Cl 4 0.00001 4.36284 46. RY*( 1)Cl 5 0.00060 3.91978 47. RY*( 2)Cl 5 0.00020 0.86169 48. RY*( 3)Cl 5 0.00006 0.73291 49. RY*( 4)Cl 5 0.00001 4.35903 50. RY*( 1)Cl 6 0.00060 3.91937 51. RY*( 2)Cl 6 0.00020 0.86178 52. RY*( 3)Cl 6 0.00006 0.73294 53. RY*( 4)Cl 6 0.00001 4.35938 54. RY*( 1)Cl 7 0.00060 3.91937 55. RY*( 2)Cl 7 0.00020 0.86178 56. RY*( 3)Cl 7 0.00006 0.73294 57. RY*( 4)Cl 7 0.00001 4.35938 58. RY*( 1)Cl 8 0.00060 3.91978 59. RY*( 2)Cl 8 0.00020 0.86169 60. RY*( 3)Cl 8 0.00006 0.73291 61. RY*( 4)Cl 8 0.00001 4.35903 62. RY*( 1)Cl 9 0.00060 3.91741 63. RY*( 2)Cl 9 0.00020 0.86227 64. RY*( 3)Cl 9 0.00006 0.73305 65. RY*( 4)Cl 9 0.00001 4.36284 66. BD*( 1)Si 1 - O 2 0.16582 0.20431 70(g),32(g),33(g),40(v) 35(g),41(v),34(g),71(v) 72(v),73(v),42(v),46(v) 50(v) 67. BD*( 1)Si 1 -Cl 4 0.15201 -0.01112 73(r),68(g),69(g),72(r) 71(r),42(g),45(g),33(g) 32(g),43(g),35(v),70(v) 68. BD*( 1)Si 1 -Cl 5 0.15189 -0.01106 72(r),69(g),67(g),71(r) 73(r),46(g),49(g),33(g) 32(g),47(g),35(v),70(v) 69. BD*( 1)Si 1 -Cl 6 0.15189 -0.01106 71(r),68(g),67(g),72(r) 73(r),50(g),53(g),33(g) 32(g),51(g),35(v),70(v) 70. BD*( 1) O 2 -Si 3 0.16582 0.20431 66(g),40(g),41(g),32(v) 35(g),33(v),34(g),69(v) 68(v),67(v),62(v),54(v) 58(v) 71. BD*( 1)Si 3 -Cl 7 0.15189 -0.01106 69(r),72(g),73(g),68(r) 67(r),54(g),57(g),41(g) 40(g),55(g),35(v),66(v) 72. BD*( 1)Si 3 -Cl 8 0.15189 -0.01106 68(r),71(g),73(g),69(r) 67(r),58(g),61(g),41(g) 40(g),59(g),35(v),66(v) 73. BD*( 1)Si 3 -Cl 9 0.15201 -0.01112 67(r),72(g),71(g),68(r) 69(r),62(g),65(g),41(g) 40(g),63(g),35(v),66(v) ------------------------------- Total Lewis 136.68174 ( 99.0447%) Valence non-Lewis 1.24322 ( 0.9009%) Rydberg non-Lewis 0.07504 ( 0.0544%) ------------------------------- Total unit 1 138.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 2060. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 --- -7.4864 -6.0845 -5.5773 -4.4289 -0.0006 -0.0003 Low frequencies --- 0.0003 39.0730 40.2654 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- -6.3259 39.0722 40.2654 Red. masses -- 34.9688 31.0579 31.1157 Frc consts -- 0.0008 0.0279 0.0297 IR Inten -- 0.0000 0.2248 0.2380 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 2 8 0.00 0.00 0.00 -0.02 -0.44 0.00 0.44 -0.02 0.00 3 14 0.00 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 4 17 -0.35 0.20 0.00 0.01 0.07 0.44 -0.06 0.00 -0.24 5 17 0.35 0.20 0.00 0.00 0.07 -0.42 -0.06 0.01 -0.27 6 17 0.00 -0.41 0.00 0.00 0.06 -0.02 -0.07 0.00 0.50 7 17 0.00 0.41 0.00 0.00 0.06 0.02 -0.07 0.00 -0.50 8 17 -0.35 -0.20 0.00 0.00 0.07 0.42 -0.06 0.01 0.27 9 17 0.35 -0.20 0.00 0.01 0.07 -0.44 -0.06 0.00 0.24 4 5 6 A" A" A' Frequencies -- 105.5848 105.8732 119.6156 Red. masses -- 34.7149 34.7119 34.9271 Frc consts -- 0.2280 0.2292 0.2944 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.03 0.13 0.00 0.13 -0.03 0.00 0.00 0.00 0.05 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 14 -0.03 -0.13 0.00 -0.13 0.03 0.00 0.00 0.00 -0.05 4 17 -0.09 0.04 -0.43 0.29 -0.17 -0.13 0.05 0.09 0.39 5 17 0.21 0.11 0.33 0.22 0.14 -0.30 0.06 -0.09 0.39 6 17 0.00 0.34 0.10 -0.01 -0.08 0.44 -0.11 0.00 0.39 7 17 0.00 -0.34 0.10 0.01 0.08 0.44 -0.11 0.00 -0.39 8 17 -0.21 -0.11 0.33 -0.22 -0.14 -0.30 0.06 -0.09 -0.39 9 17 0.09 -0.04 -0.43 -0.29 0.17 -0.13 0.05 0.09 -0.39 7 8 9 A' A' A" Frequencies -- 148.9151 149.0949 189.2812 Red. masses -- 31.3061 31.3097 33.3033 Frc consts -- 0.4090 0.4101 0.7030 IR Inten -- 4.2333 4.2516 0.0148 Atom AN X Y Z X Y Z X Y Z 1 14 -0.09 -0.18 0.00 0.18 -0.09 0.00 0.34 0.05 0.01 2 8 -0.17 -0.36 0.00 0.36 -0.17 0.00 0.00 0.00 0.01 3 14 -0.09 -0.18 0.00 0.18 -0.09 0.00 -0.34 -0.05 0.01 4 17 -0.16 -0.20 -0.09 -0.35 0.23 0.01 -0.10 0.30 -0.12 5 17 0.37 0.05 0.05 -0.11 -0.30 0.07 -0.18 -0.25 -0.08 6 17 -0.11 0.38 0.04 0.23 0.18 -0.08 0.35 -0.04 0.19 7 17 -0.11 0.38 -0.04 0.23 0.18 0.08 -0.35 0.04 0.19 8 17 0.37 0.05 -0.05 -0.11 -0.30 -0.07 0.18 0.25 -0.08 9 17 -0.16 -0.20 0.09 -0.35 0.23 -0.01 0.10 -0.30 -0.12 10 11 12 A" A" A' Frequencies -- 189.4646 205.3555 327.2750 Red. masses -- 33.3026 29.3254 34.0463 Frc consts -- 0.7043 0.7286 2.1485 IR Inten -- 0.0015 51.8257 0.5529 Atom AN X Y Z X Y Z X Y Z 1 14 -0.05 0.34 0.00 -0.01 0.00 0.43 0.00 0.01 0.17 2 8 0.00 0.00 0.00 0.00 0.00 0.40 -0.07 -0.15 0.00 3 14 0.05 -0.34 0.00 0.01 0.00 0.43 0.00 0.01 -0.17 4 17 0.30 0.14 -0.15 -0.12 -0.21 -0.14 -0.17 -0.30 0.07 5 17 -0.26 0.22 0.18 -0.12 0.21 -0.14 -0.20 0.34 0.11 6 17 -0.05 -0.30 -0.03 0.23 0.00 -0.15 0.39 -0.01 0.11 7 17 0.05 0.30 -0.03 -0.23 0.00 -0.15 0.39 -0.01 -0.11 8 17 0.26 -0.22 0.18 0.12 -0.21 -0.14 -0.20 0.34 -0.11 9 17 -0.30 -0.14 -0.15 0.12 0.21 -0.14 -0.17 -0.30 -0.07 13 14 15 A' A' A" Frequencies -- 329.6208 329.9997 398.5688 Red. masses -- 19.0195 18.9504 30.8806 Frc consts -- 1.2175 1.2159 2.8903 IR Inten -- 28.8888 28.9960 75.0149 Atom AN X Y Z X Y Z X Y Z 1 14 0.01 -0.04 0.01 -0.04 -0.01 0.01 0.00 0.00 0.37 2 8 -0.19 0.90 0.00 0.90 0.18 0.00 0.00 0.00 0.34 3 14 0.01 -0.04 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.37 4 17 -0.11 -0.12 0.11 -0.04 -0.14 0.10 0.15 0.26 -0.12 5 17 0.08 -0.10 -0.12 0.00 0.09 0.05 0.15 -0.25 -0.12 6 17 0.07 0.05 0.04 -0.14 0.01 -0.13 -0.29 0.00 -0.12 7 17 0.07 0.05 -0.04 -0.14 0.01 0.13 0.29 0.00 -0.12 8 17 0.08 -0.10 0.12 0.00 0.09 -0.05 -0.15 0.25 -0.12 9 17 -0.11 -0.12 -0.11 -0.04 -0.14 -0.10 -0.15 -0.26 -0.12 16 17 18 A" A" A' Frequencies -- 545.1621 545.6849 578.0238 Red. masses -- 29.8704 29.8692 28.4842 Frc consts -- 5.2305 5.2403 5.6072 IR Inten -- 0.0023 0.0000 386.3362 Atom AN X Y Z X Y Z X Y Z 1 14 0.31 0.52 0.00 0.52 -0.31 0.00 0.30 0.52 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.24 0.00 3 14 -0.31 -0.52 0.00 -0.52 0.31 0.00 0.30 0.52 0.00 4 17 -0.14 -0.25 0.09 -0.01 0.01 0.00 -0.13 -0.22 0.07 5 17 0.06 -0.13 -0.04 -0.13 0.21 0.08 0.05 -0.12 -0.04 6 17 -0.15 -0.02 -0.05 -0.25 0.01 -0.08 -0.12 -0.02 -0.03 7 17 0.15 0.02 -0.05 0.25 -0.01 -0.08 -0.12 -0.02 0.03 8 17 -0.06 0.13 -0.04 0.13 -0.21 0.08 0.05 -0.12 0.04 9 17 0.14 0.25 0.09 0.01 -0.01 0.00 -0.13 -0.22 -0.07 19 20 21 A' A' A" Frequencies -- 578.4905 652.3363 1176.0478 Red. masses -- 28.4873 28.2612 17.5341 Frc consts -- 5.6169 7.0857 14.2884 IR Inten -- 386.2610 0.0014 983.0592 Atom AN X Y Z X Y Z X Y Z 1 14 0.52 -0.30 0.00 0.00 0.00 0.69 0.00 0.00 -0.25 2 8 -0.24 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.93 3 14 0.52 -0.30 0.00 0.00 0.00 -0.69 0.00 0.00 -0.25 4 17 -0.02 0.01 0.00 0.03 0.06 -0.04 0.00 0.00 0.00 5 17 -0.12 0.18 0.06 0.03 -0.06 -0.04 0.00 0.00 0.00 6 17 -0.22 0.01 -0.06 -0.07 0.00 -0.04 0.00 0.00 0.00 7 17 -0.22 0.01 0.06 -0.07 0.00 0.04 0.00 0.00 0.00 8 17 -0.12 0.18 -0.06 0.03 -0.06 0.04 0.00 0.00 0.00 9 17 -0.02 0.01 0.00 0.03 0.06 0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 14 and mass 27.97693 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 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Molecular mass: 281.76189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3081.053026145.115806148.30358 X 0.00000 0.86554 0.50083 Y 0.00000 -0.50083 0.86554 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02811 0.01409 0.01409 Rotational constants (GHZ): 0.58575 0.29369 0.29353 1 imaginary frequencies ignored. Zero-point vibrational energy 40396.3 (Joules/Mol) 9.65494 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.22 57.93 151.91 152.33 172.10 (Kelvin) 214.26 214.51 272.33 272.60 295.46 470.88 474.25 474.80 573.45 784.37 785.12 831.65 832.32 938.57 1692.07 Zero-point correction= 0.015386 (Hartree/Particle) Thermal correction to Energy= 0.027423 Thermal correction to Enthalpy= 0.028367 Thermal correction to Gibbs Free Energy= -0.026492 Sum of electronic and zero-point Energies= -172.906421 Sum of electronic and thermal Energies= -172.894384 Sum of electronic and thermal Enthalpies= -172.893440 Sum of electronic and thermal Free Energies= -172.948299 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.208 37.021 115.460 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.806 Rotational 0.889 2.981 33.120 Vibrational 15.431 31.060 39.534 Vibration 1 0.594 1.981 5.306 Vibration 2 0.594 1.981 5.246 Vibration 3 0.605 1.945 3.349 Vibration 4 0.605 1.945 3.343 Vibration 5 0.609 1.933 3.107 Vibration 6 0.618 1.904 2.686 Vibration 7 0.618 1.904 2.684 Vibration 8 0.633 1.855 2.235 Vibration 9 0.633 1.854 2.233 Vibration 10 0.640 1.832 2.085 Vibration 11 0.711 1.621 1.274 Vibration 12 0.712 1.616 1.262 Vibration 13 0.713 1.616 1.260 Vibration 14 0.765 1.473 0.968 Vibration 15 0.900 1.150 0.554 Vibration 16 0.901 1.149 0.553 Vibration 17 0.935 1.079 0.489 Vibration 18 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.153218D+13 12.185311 28.057716 Total V=0 0.182990D+20 19.262427 44.353376 Vib (Bot) 0.213400D-02 -2.670806 -6.149758 Vib (Bot) 1 0.529579D+01 0.723930 1.666911 Vib (Bot) 2 0.513839D+01 0.710827 1.636740 Vib (Bot) 3 0.194157D+01 0.288153 0.663497 Vib (Bot) 4 0.193617D+01 0.286942 0.660709 Vib (Bot) 5 0.170860D+01 0.232641 0.535677 Vib (Bot) 6 0.136207D+01 0.134198 0.309003 Vib (Bot) 7 0.136035D+01 0.133652 0.307745 Vib (Bot) 8 0.105765D+01 0.024340 0.056046 Vib (Bot) 9 0.105655D+01 0.023891 0.055011 Vib (Bot) 10 0.968965D+00 -0.013692 -0.031527 Vib (Bot) 11 0.571869D+00 -0.242703 -0.558845 Vib (Bot) 12 0.566984D+00 -0.246429 -0.567424 Vib (Bot) 13 0.566202D+00 -0.247029 -0.568805 Vib (Bot) 14 0.447659D+00 -0.349053 -0.803724 Vib (Bot) 15 0.289199D+00 -0.538803 -1.240640 Vib (Bot) 16 0.288778D+00 -0.539436 -1.242097 Vib (Bot) 17 0.264148D+00 -0.578153 -1.331247 Vib (Bot) 18 0.263812D+00 -0.578706 -1.332520 Vib (V=0) 0.254864D+05 4.406309 10.145902 Vib (V=0) 1 0.581934D+01 0.764873 1.761186 Vib (V=0) 2 0.566266D+01 0.753021 1.733894 Vib (V=0) 3 0.250492D+01 0.398793 0.918256 Vib (V=0) 4 0.249968D+01 0.397885 0.916164 Vib (V=0) 5 0.228026D+01 0.357984 0.824290 Vib (V=0) 6 0.195094D+01 0.290244 0.668311 Vib (V=0) 7 0.194933D+01 0.289886 0.667487 Vib (V=0) 8 0.166988D+01 0.222685 0.512751 Vib (V=0) 9 0.166889D+01 0.222428 0.512158 Vib (V=0) 10 0.159036D+01 0.201497 0.463963 Vib (V=0) 11 0.125963D+01 0.100242 0.230816 Vib (V=0) 12 0.125596D+01 0.098975 0.227898 Vib (V=0) 13 0.125537D+01 0.098772 0.227431 Vib (V=0) 14 0.117112D+01 0.068600 0.157958 Vib (V=0) 15 0.107761D+01 0.032463 0.074748 Vib (V=0) 16 0.107740D+01 0.032378 0.074552 Vib (V=0) 17 0.106549D+01 0.027548 0.063431 Vib (V=0) 18 0.106533D+01 0.027484 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.185900D+09 8.269279 19.040718 Rotational 0.386223D+07 6.586839 15.166757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000028973 -0.000115826 0.000237162 2 8 -0.000070467 0.000010099 0.000000000 3 14 -0.000028973 -0.000115826 -0.000237162 4 17 -0.000002929 -0.000016704 0.000006722 5 17 0.000066991 0.000050117 0.000003121 6 17 0.000000144 0.000077364 -0.000031680 7 17 0.000000144 0.000077364 0.000031680 8 17 0.000066991 0.000050117 -0.000003121 9 17 -0.000002929 -0.000016704 -0.000006722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237162 RMS 0.000080446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00005 0.00181 0.00192 0.01464 0.01472 Eigenvalues --- 0.01891 0.02646 0.02652 0.04510 0.04519 Eigenvalues --- 0.04714 0.08631 0.08639 0.14006 0.19117 Eigenvalues --- 0.33854 0.33917 0.36844 0.36905 0.45665 Eigenvalues --- 0.96179 Eigenvalue 1 is -5.30D-05 should be greater than 0.000000 Eigenvector: Y7 Y6 X4 X9 X8 1 -0.40762 0.40762 0.35397 -0.35397 0.35292 X5 Y4 Y9 Y5 Y8 1 -0.35292 -0.20497 0.20497 -0.20488 0.20488 Angle between quadratic step and forces= 73.23 degrees. ClnCor: largest displacement from symmetrization is 1.17D-10 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.02D-15 for atom 4. TrRot= 0.000071 0.000079 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00205 -0.00003 0.00000 -0.00406 -0.00399 -0.00193 Y1 0.00356 -0.00012 0.00000 -0.00290 -0.00282 0.00074 Z1 3.09865 0.00024 0.00000 0.00064 0.00064 3.09929 X2 0.00618 -0.00007 0.00000 -0.01943 -0.01935 -0.01318 Y2 0.01070 0.00001 0.00000 -0.01015 -0.01007 0.00063 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00205 -0.00003 0.00000 -0.00406 -0.00399 -0.00193 Y3 0.00356 -0.00012 0.00000 -0.00290 -0.00282 0.00074 Z3 -3.09865 -0.00024 0.00000 -0.00064 -0.00064 -3.09929 X4 -1.91758 0.00000 0.00000 0.00336 0.00343 -1.91415 Y4 -3.31791 -0.00002 0.00000 0.00061 0.00069 -3.31722 Z4 4.39252 0.00001 0.00000 0.01919 0.01919 4.41171 X5 -1.91758 0.00007 0.00000 0.00639 0.00646 -1.91112 Y5 3.31771 0.00005 0.00000 0.00273 0.00281 3.32052 Z5 4.40940 0.00000 0.00000 0.00203 0.00203 4.41143 X6 3.83201 0.00000 0.00000 0.00371 0.00378 3.83579 Y6 -0.00526 0.00008 0.00000 0.00427 0.00435 -0.00091 Z6 4.40935 -0.00003 0.00000 -0.02084 -0.02084 4.38852 X7 3.83201 0.00000 0.00000 0.00371 0.00378 3.83579 Y7 -0.00526 0.00008 0.00000 0.00427 0.00435 -0.00091 Z7 -4.40935 0.00003 0.00000 0.02084 0.02084 -4.38852 X8 -1.91758 0.00007 0.00000 0.00639 0.00646 -1.91112 Y8 3.31771 0.00005 0.00000 0.00273 0.00281 3.32052 Z8 -4.40940 0.00000 0.00000 -0.00203 -0.00203 -4.41143 X9 -1.91758 0.00000 0.00000 0.00336 0.00343 -1.91415 Y9 -3.31791 -0.00002 0.00000 0.00061 0.00069 -3.31722 Z9 -4.39252 -0.00001 0.00000 -0.01919 -0.01919 -4.41171 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.020836 0.001800 NO RMS Displacement 0.009285 0.001200 NO Predicted change in Energy=-2.909409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP15|Freq|RB3LYP|LANL2DZ|Cl6O1Si2|SH1308|01-Nov-2010|0| |# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||SiO Frequency| |0,1|Si,0.001086,0.001886,1.639734|O,0.003268,0.005663,0.|Si,0.001086, 0.001886,-1.639734|Cl,-1.014737,-1.75576,2.324421|Cl,-1.014737,1.75565 7,2.333353|Cl,2.027811,-0.002783,2.33333|Cl,2.027811,-0.002783,-2.3333 3|Cl,-1.014737,1.755657,-2.333353|Cl,-1.014737,-1.75576,-2.324421||Ver sion=IA32W-G09RevB.01|State=1-A'|HF=-172.921807|RMSD=5.447e-009|RMSF=8 .045e-005|ZeroPoint=0.0153861|Thermal=0.0274229|Dipole=0.0031344,0.005 3886,0.|DipoleDeriv=2.0898285,0.000023,-0.000445,0.0000189,2.0894816,- 0.0009751,0.0010174,0.0015222,2.7246035,-1.0189787,-0.0002602,0.,-0.00 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Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 14:37:15 2010.