Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ml9418\1styearlab\01581033_molecule2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------- phorphorus 2 optimization ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 0. F 0. 0. 1.63 F 0. 0. -1.63 Cl 1.76669 1.02 0. Cl 0. -2.04 0. Cl -1.76669 1.02 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.63 estimate D2E/DX2 ! ! R2 R(1,3) 1.63 estimate D2E/DX2 ! ! R3 R(1,4) 2.04 estimate D2E/DX2 ! ! R4 R(1,5) 2.04 estimate D2E/DX2 ! ! R5 R(1,6) 2.04 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(2,1,3,4,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,6,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) 90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.630000 3 9 0 0.000000 0.000000 -1.630000 4 17 0 1.766692 1.020000 0.000000 5 17 0 0.000000 -2.040000 0.000000 6 17 0 -1.766692 1.020000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.630000 0.000000 3 F 1.630000 3.260000 0.000000 4 Cl 2.040000 2.611226 2.611226 0.000000 5 Cl 2.040000 2.611226 2.611226 3.533384 0.000000 6 Cl 2.040000 2.611226 2.611226 3.533384 3.533384 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.630000 3 9 0 0.000000 0.000000 -1.630000 4 17 0 0.000000 2.040000 0.000000 5 17 0 1.766692 -1.020000 0.000000 6 17 0 -1.766692 -1.020000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5830529 1.5830529 1.1575886 Standard basis: 6-31G(d,p) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.1281257433 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.64D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (E") (E") (A2') Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=20276376. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1921.69076855 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.58469-101.58469-101.58469 -77.34837 -24.72352 Alpha occ. eigenvalues -- -24.72352 -9.50465 -9.50465 -9.50464 -7.26800 Alpha occ. eigenvalues -- -7.26800 -7.26797 -7.25936 -7.25934 -7.25934 Alpha occ. eigenvalues -- -7.25765 -7.25765 -7.25765 -6.78802 -4.95190 Alpha occ. eigenvalues -- -4.95190 -4.95108 -1.23688 -1.22089 -0.90818 Alpha occ. eigenvalues -- -0.87656 -0.87656 -0.66733 -0.56432 -0.53268 Alpha occ. eigenvalues -- -0.53268 -0.47502 -0.47502 -0.44052 -0.40606 Alpha occ. eigenvalues -- -0.40606 -0.38335 -0.38335 -0.36348 -0.35606 Alpha occ. eigenvalues -- -0.34431 -0.34431 Alpha virt. eigenvalues -- -0.09564 -0.02656 -0.02656 0.11806 0.21805 Alpha virt. eigenvalues -- 0.21805 0.23822 0.34331 0.34331 0.34774 Alpha virt. eigenvalues -- 0.38101 0.43364 0.43364 0.44616 0.44616 Alpha virt. eigenvalues -- 0.47361 0.48939 0.48939 0.49869 0.54754 Alpha virt. eigenvalues -- 0.54754 0.63287 0.66734 0.66734 0.78128 Alpha virt. eigenvalues -- 0.80268 0.82344 0.82344 0.82537 0.82537 Alpha virt. eigenvalues -- 0.82593 0.85131 0.88672 0.88672 0.93086 Alpha virt. eigenvalues -- 0.98684 0.98684 1.17856 1.21763 1.21763 Alpha virt. eigenvalues -- 1.28035 1.28035 1.29408 1.30283 1.34945 Alpha virt. eigenvalues -- 1.34945 1.67480 1.80908 1.80908 1.83267 Alpha virt. eigenvalues -- 1.83267 1.87085 1.87085 1.89580 2.05275 Alpha virt. eigenvalues -- 2.05275 2.52573 2.76200 3.53764 3.94028 Alpha virt. eigenvalues -- 4.22661 4.22661 4.27389 4.83453 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -101.58469-101.58469-101.58469 -77.34837 -24.72352 1 1 P 1S 0.00000 0.00000 0.00000 0.99626 0.00000 2 2S -0.00002 0.00000 0.00000 0.01416 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 6 3S 0.00013 0.00000 0.00000 -0.02686 0.00000 7 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00011 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 10 4S -0.00030 0.00000 0.00000 0.00388 0.00000 11 4PX 0.00000 -0.00017 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00017 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00255 14 5XX 0.00002 0.00000 -0.00005 0.00940 0.00000 15 5YY 0.00002 0.00000 0.00005 0.00940 0.00000 16 5ZZ -0.00011 0.00000 0.00000 0.00945 0.00000 17 5XY 0.00000 -0.00005 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00002 0.00000 0.00000 0.00004 0.70198 21 2S -0.00008 0.00000 0.00000 0.00018 0.01294 22 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 24 2PZ 0.00002 0.00000 0.00000 0.00007 -0.00040 25 3S 0.00023 0.00000 0.00000 -0.00030 0.01389 26 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 28 3PZ -0.00006 0.00000 0.00000 -0.00019 -0.00008 29 4XX -0.00008 0.00000 0.00000 0.00019 -0.00638 30 4YY -0.00008 0.00000 0.00000 0.00019 -0.00638 31 4ZZ -0.00004 0.00000 0.00000 -0.00010 -0.00648 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00002 0.00000 0.00000 0.00004 -0.70198 36 2S -0.00008 0.00000 0.00000 0.00018 -0.01294 37 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 39 2PZ -0.00002 0.00000 0.00000 -0.00007 -0.00040 40 3S 0.00023 0.00000 0.00000 -0.00030 -0.01389 41 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 43 3PZ 0.00006 0.00000 0.00000 0.00019 -0.00008 44 4XX -0.00008 0.00000 0.00000 0.00019 0.00638 45 4YY -0.00008 0.00000 0.00000 0.00019 0.00638 46 4ZZ -0.00004 0.00000 0.00000 -0.00010 0.00648 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S 0.57504 0.00000 0.81323 0.00000 0.00000 51 2S 0.00876 0.00000 0.01238 0.00001 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00003 0.00000 -0.00004 0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 3S -0.01215 0.00000 -0.01718 0.00012 0.00000 56 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 57 3PY 0.00002 0.00000 0.00006 -0.00018 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 59 4S 0.00094 0.00000 0.00144 -0.00033 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00002 0.00000 -0.00010 -0.00001 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00026 63 5XX 0.00438 0.00000 0.00616 0.00001 0.00000 64 5YY 0.00437 0.00000 0.00614 0.00010 0.00000 65 5ZZ 0.00438 0.00000 0.00615 0.00001 0.00000 66 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 Cl 1S 0.57504 0.70428 -0.40661 0.00000 0.00000 70 2S 0.00876 0.01072 -0.00619 0.00001 0.00000 71 2PX -0.00002 -0.00003 0.00002 0.00001 0.00000 72 2PY 0.00001 0.00002 -0.00001 -0.00001 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 3S -0.01215 -0.01488 0.00859 0.00012 0.00000 75 3PX 0.00001 0.00004 -0.00002 -0.00016 0.00000 76 3PY -0.00001 -0.00002 0.00002 0.00009 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 78 4S 0.00094 0.00125 -0.00072 -0.00033 0.00000 79 4PX -0.00002 -0.00007 0.00004 -0.00001 0.00000 80 4PY 0.00001 0.00004 -0.00002 0.00001 0.00000 81 4PZ 0.00000 0.00000 0.00000 0.00000 0.00026 82 5XX 0.00437 0.00532 -0.00307 0.00008 0.00000 83 5YY 0.00437 0.00533 -0.00308 0.00004 0.00000 84 5ZZ 0.00438 0.00533 -0.00308 0.00001 0.00000 85 5XY 0.00001 0.00001 0.00000 -0.00005 0.00000 86 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 Cl 1S 0.57504 -0.70428 -0.40661 0.00000 0.00000 89 2S 0.00876 -0.01072 -0.00619 0.00001 0.00000 90 2PX 0.00002 -0.00003 -0.00002 -0.00001 0.00000 91 2PY 0.00001 -0.00002 -0.00001 -0.00001 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 93 3S -0.01215 0.01488 0.00859 0.00012 0.00000 94 3PX -0.00001 0.00004 0.00002 0.00016 0.00000 95 3PY -0.00001 0.00002 0.00002 0.00009 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 4S 0.00094 -0.00125 -0.00072 -0.00033 0.00000 98 4PX 0.00002 -0.00007 -0.00004 0.00001 0.00000 99 4PY 0.00001 -0.00004 -0.00002 0.00001 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00026 101 5XX 0.00437 -0.00532 -0.00307 0.00008 0.00000 102 5YY 0.00437 -0.00533 -0.00308 0.00004 0.00000 103 5ZZ 0.00438 -0.00533 -0.00308 0.00001 0.00000 104 5XY -0.00001 0.00001 0.00000 0.00005 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -24.72352 -9.50465 -9.50465 -9.50464 -7.26800 1 1 P 1S 0.00001 0.00000 0.00000 -0.00007 0.00000 2 2S -0.00001 0.00000 0.00000 -0.00068 0.00000 3 2PX 0.00000 0.00000 0.00022 0.00000 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3PZ 1.35394 78 4S 0.54152 79 4PX 0.37043 80 4PY 0.50861 81 4PZ 0.61383 82 5XX 0.00550 83 5YY -0.01311 84 5ZZ -0.02373 85 5XY 0.00908 86 5XZ 0.00263 87 5YZ 0.00092 88 6 Cl 1S 1.99865 89 2S 1.98842 90 2PX 1.98952 91 2PY 1.99116 92 2PZ 1.99263 93 3S 1.47349 94 3PX 1.06475 95 3PY 1.21323 96 3PZ 1.35394 97 4S 0.54152 98 4PX 0.37043 99 4PY 0.50861 100 4PZ 0.61383 101 5XX 0.00550 102 5YY -0.01311 103 5ZZ -0.02373 104 5XY 0.00908 105 5XZ 0.00263 106 5YZ 0.00092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.810943 0.235249 0.235249 0.267640 0.267640 0.267640 2 F 0.235249 9.227997 0.000398 -0.042674 -0.042674 -0.042674 3 F 0.235249 0.000398 9.227997 -0.042674 -0.042674 -0.042674 4 Cl 0.267640 -0.042674 -0.042674 16.978719 -0.039772 -0.039772 5 Cl 0.267640 -0.042674 -0.042674 -0.039772 16.978719 -0.039772 6 Cl 0.267640 -0.042674 -0.042674 -0.039772 -0.039772 16.978719 Mulliken charges: 1 1 P 0.915641 2 F -0.335621 3 F -0.335621 4 Cl -0.081466 5 Cl -0.081466 6 Cl -0.081466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.915641 2 F -0.335621 3 F -0.335621 4 Cl -0.081466 5 Cl -0.081466 6 Cl -0.081466 Electronic spatial extent (au): = 1062.2555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9894 YY= -57.9894 ZZ= -63.6420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8842 YY= 1.8842 ZZ= -3.7684 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.7769 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.7769 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.1579 YYYY= -496.1579 ZZZZ= -219.4965 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.3860 XXZZ= -124.3771 YYZZ= -124.3771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.151281257433D+02 E-N=-5.796988339007D+03 KE= 1.915084273233D+03 Symmetry A1 KE= 1.151275453486D+03 Symmetry A2 KE= 5.214849017542D+01 Symmetry B1 KE= 4.963562268323D+02 Symmetry B2 KE= 2.153041027383D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.584688 136.906489 2 (E')--O -101.584687 136.906717 3 (E')--O -101.584687 136.906717 4 (A1')--O -77.348367 106.048181 5 (A2")--O -24.723517 37.075802 6 (A1')--O -24.723516 37.082630 7 (E')--O -9.504651 21.543288 8 (E')--O -9.504651 21.543288 9 (A1')--O -9.504642 21.544159 10 (E')--O -7.268001 20.532232 11 (E')--O -7.268001 20.532232 12 (A1')--O -7.267970 20.537785 13 (A2')--O -7.259356 20.549073 14 (E')--O -7.259343 20.551090 15 (E')--O -7.259343 20.551090 16 (E")--O -7.257652 20.552034 17 (E")--O -7.257652 20.552034 18 (A2")--O -7.257650 20.552002 19 (A1')--O -6.788019 15.708211 20 (E')--O -4.951899 14.726037 21 (E')--O -4.951899 14.726037 22 (A2")--O -4.951082 14.718998 23 (A1')--O -1.236882 3.564832 24 (A2")--O -1.220886 3.750046 25 (A1')--O -0.908183 2.984030 26 (E')--O -0.876563 3.032298 27 (E')--O -0.876563 3.032298 28 (A1')--O -0.667333 3.137511 29 (A2")--O -0.564322 3.037229 30 (E')--O -0.532680 2.440278 31 (E')--O -0.532680 2.440278 32 (E")--O -0.475017 2.759322 33 (E")--O -0.475017 2.759322 34 (A1')--O -0.440517 2.967917 35 (E')--O -0.406063 3.107399 36 (E')--O -0.406063 3.107399 37 (E')--O -0.383347 2.316642 38 (E')--O -0.383347 2.316642 39 (A2")--O -0.363480 2.443730 40 (A2')--O -0.356057 2.473058 41 (E")--O -0.344314 2.762889 42 (E")--O -0.344314 2.762889 43 (A1')--V -0.095635 3.698622 44 (E')--V -0.026559 2.681930 45 (E')--V -0.026559 2.681930 46 (A2")--V 0.118060 2.794733 47 (E')--V 0.218046 1.836750 48 (E')--V 0.218046 1.836750 49 (A1')--V 0.238220 1.817125 50 (E')--V 0.343310 2.325721 51 (E')--V 0.343310 2.325721 52 (A2")--V 0.347736 2.979494 53 (A1')--V 0.381015 2.574403 54 (E')--V 0.433637 2.492619 55 (E')--V 0.433637 2.492619 56 (E")--V 0.446158 3.033066 57 (E")--V 0.446158 3.033066 58 (A2")--V 0.473608 2.770463 59 (E")--V 0.489388 2.115519 60 (E")--V 0.489388 2.115519 61 (A2')--V 0.498693 2.747438 62 (E')--V 0.547536 2.586778 63 (E')--V 0.547536 2.586778 64 (A1')--V 0.632869 2.470031 65 (E')--V 0.667339 2.837491 66 (E')--V 0.667339 2.837491 67 (A1')--V 0.781283 2.792195 68 (A2')--V 0.802679 2.662527 69 (E')--V 0.823439 2.650050 70 (E')--V 0.823439 2.650050 71 (E")--V 0.825369 2.625808 72 (E")--V 0.825369 2.625808 73 (A1")--V 0.825926 2.625011 74 (A1')--V 0.851307 2.864126 75 (E")--V 0.886723 2.653127 76 (E")--V 0.886723 2.653127 77 (A2")--V 0.930862 2.867137 78 (E')--V 0.986842 2.880003 79 (E')--V 0.986842 2.880003 80 (A1')--V 1.178565 3.858927 81 (E')--V 1.217632 3.126469 82 (E')--V 1.217632 3.126469 83 (E")--V 1.280348 4.417949 84 (E")--V 1.280348 4.417949 85 (A2")--V 1.294078 3.972546 86 (A1')--V 1.302827 3.674344 87 (E')--V 1.349453 4.596766 88 (E')--V 1.349453 4.596766 89 (A1')--V 1.674799 3.114436 90 (E")--V 1.809081 2.829675 91 (E")--V 1.809081 2.829675 92 (E')--V 1.832665 3.089957 93 (E')--V 1.832665 3.089957 94 (E')--V 1.870853 3.002210 95 (E')--V 1.870853 3.002210 96 (A2")--V 1.895805 3.474653 97 (E")--V 2.052749 3.351010 98 (E")--V 2.052749 3.351010 99 (A2")--V 2.525728 5.741904 100 (A1')--V 2.762003 6.822194 101 (A1')--V 3.537642 9.427560 102 (A1')--V 3.940283 11.702346 103 (E')--V 4.226611 14.836596 104 (E')--V 4.226611 14.836596 105 (A1')--V 4.273888 14.692683 106 (A2")--V 4.834529 13.710944 Total kinetic energy from orbitals= 1.915084273233D+03 ******************************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: phorphorus 2 optimization Storage needed: 34252 in NPA, 45317 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.67404 2 P 1 S Cor( 2S) 1.99979 -7.38821 3 P 1 S Val( 3S) 1.07286 -0.53704 4 P 1 S Ryd( 4S) 0.00288 0.38180 5 P 1 S Ryd( 5S) 0.00007 3.27361 6 P 1 px Cor( 2p) 1.99997 -4.94792 7 P 1 px Val( 3p) 0.75373 -0.25496 8 P 1 px Ryd( 4p) 0.01837 0.29633 9 P 1 py Cor( 2p) 1.99997 -4.94792 10 P 1 py Val( 3p) 0.75373 -0.25496 11 P 1 py Ryd( 4p) 0.01837 0.29633 12 P 1 pz Cor( 2p) 1.99998 -4.94389 13 P 1 pz Val( 3p) 0.47712 -0.08750 14 P 1 pz Ryd( 4p) 0.01609 0.35542 15 P 1 dxy Ryd( 3d) 0.02823 0.62640 16 P 1 dxz Ryd( 3d) 0.01892 0.57719 17 P 1 dyz Ryd( 3d) 0.01892 0.57719 18 P 1 dx2y2 Ryd( 3d) 0.02823 0.62640 19 P 1 dz2 Ryd( 3d) 0.03534 0.91021 20 F 2 S Cor( 1S) 1.99997 -24.47417 21 F 2 S Val( 2S) 1.90835 -1.34024 22 F 2 S Ryd( 3S) 0.00236 1.59294 23 F 2 S Ryd( 4S) 0.00019 3.79740 24 F 2 px Val( 2p) 1.95197 -0.43532 25 F 2 px Ryd( 3p) 0.00025 1.30359 26 F 2 py Val( 2p) 1.95197 -0.43532 27 F 2 py Ryd( 3p) 0.00025 1.30359 28 F 2 pz Val( 2p) 1.74680 -0.47704 29 F 2 pz Ryd( 3p) 0.00022 2.09159 30 F 2 dxy Ryd( 3d) 0.00005 1.83242 31 F 2 dxz Ryd( 3d) 0.00182 1.90720 32 F 2 dyz Ryd( 3d) 0.00182 1.90720 33 F 2 dx2y2 Ryd( 3d) 0.00005 1.83242 34 F 2 dz2 Ryd( 3d) 0.00258 2.39316 35 F 3 S Cor( 1S) 1.99997 -24.47417 36 F 3 S Val( 2S) 1.90835 -1.34024 37 F 3 S Ryd( 3S) 0.00236 1.59294 38 F 3 S Ryd( 4S) 0.00019 3.79740 39 F 3 px Val( 2p) 1.95197 -0.43532 40 F 3 px Ryd( 3p) 0.00025 1.30359 41 F 3 py Val( 2p) 1.95197 -0.43532 42 F 3 py Ryd( 3p) 0.00025 1.30359 43 F 3 pz Val( 2p) 1.74680 -0.47704 44 F 3 pz Ryd( 3p) 0.00022 2.09159 45 F 3 dxy Ryd( 3d) 0.00005 1.83242 46 F 3 dxz Ryd( 3d) 0.00182 1.90720 47 F 3 dyz Ryd( 3d) 0.00182 1.90720 48 F 3 dx2y2 Ryd( 3d) 0.00005 1.83242 49 F 3 dz2 Ryd( 3d) 0.00258 2.39316 50 Cl 4 S Cor( 1S) 2.00000 -100.42039 51 Cl 4 S Cor( 2S) 1.99971 -10.37297 52 Cl 4 S Val( 3S) 1.89085 -1.06413 53 Cl 4 S Ryd( 4S) 0.00162 0.64618 54 Cl 4 S Ryd( 5S) 0.00002 4.20094 55 Cl 4 px Cor( 2p) 1.99999 -7.25689 56 Cl 4 px Val( 3p) 1.90717 -0.36254 57 Cl 4 px Ryd( 4p) 0.00029 0.48457 58 Cl 4 py Cor( 2p) 1.99991 -7.26470 59 Cl 4 py Val( 3p) 1.43144 -0.37048 60 Cl 4 py Ryd( 4p) 0.00165 0.48937 61 Cl 4 pz Cor( 2p) 1.99998 -7.25522 62 Cl 4 pz Val( 3p) 1.96496 -0.35932 63 Cl 4 pz Ryd( 4p) 0.00059 0.48250 64 Cl 4 dxy Ryd( 3d) 0.00173 0.88703 65 Cl 4 dxz Ryd( 3d) 0.00003 0.82635 66 Cl 4 dyz Ryd( 3d) 0.00175 0.89281 67 Cl 4 dx2y2 Ryd( 3d) 0.00347 0.99707 68 Cl 4 dz2 Ryd( 3d) 0.00155 0.89644 69 Cl 5 S Cor( 1S) 2.00000 -100.42039 70 Cl 5 S Cor( 2S) 1.99971 -10.37297 71 Cl 5 S Val( 3S) 1.89085 -1.06413 72 Cl 5 S Ryd( 4S) 0.00162 0.64618 73 Cl 5 S Ryd( 5S) 0.00002 4.20094 74 Cl 5 px Cor( 2p) 1.99993 -7.26275 75 Cl 5 px Val( 3p) 1.55037 -0.36850 76 Cl 5 px Ryd( 4p) 0.00131 0.48817 77 Cl 5 py Cor( 2p) 1.99997 -7.25884 78 Cl 5 py Val( 3p) 1.78824 -0.36453 79 Cl 5 py Ryd( 4p) 0.00063 0.48577 80 Cl 5 pz Cor( 2p) 1.99998 -7.25522 81 Cl 5 pz Val( 3p) 1.96496 -0.35932 82 Cl 5 pz Ryd( 4p) 0.00059 0.48250 83 Cl 5 dxy Ryd( 3d) 0.00303 0.96956 84 Cl 5 dxz Ryd( 3d) 0.00132 0.87620 85 Cl 5 dyz Ryd( 3d) 0.00046 0.84297 86 Cl 5 dx2y2 Ryd( 3d) 0.00217 0.91454 87 Cl 5 dz2 Ryd( 3d) 0.00155 0.89644 88 Cl 6 S Cor( 1S) 2.00000 -100.42039 89 Cl 6 S Cor( 2S) 1.99971 -10.37297 90 Cl 6 S Val( 3S) 1.89085 -1.06413 91 Cl 6 S Ryd( 4S) 0.00162 0.64618 92 Cl 6 S Ryd( 5S) 0.00002 4.20094 93 Cl 6 px Cor( 2p) 1.99993 -7.26275 94 Cl 6 px Val( 3p) 1.55037 -0.36850 95 Cl 6 px Ryd( 4p) 0.00131 0.48817 96 Cl 6 py Cor( 2p) 1.99997 -7.25884 97 Cl 6 py Val( 3p) 1.78824 -0.36453 98 Cl 6 py Ryd( 4p) 0.00063 0.48577 99 Cl 6 pz Cor( 2p) 1.99998 -7.25522 100 Cl 6 pz Val( 3p) 1.96496 -0.35932 101 Cl 6 pz Ryd( 4p) 0.00059 0.48250 102 Cl 6 dxy Ryd( 3d) 0.00303 0.96956 103 Cl 6 dxz Ryd( 3d) 0.00132 0.87620 104 Cl 6 dyz Ryd( 3d) 0.00046 0.84297 105 Cl 6 dx2y2 Ryd( 3d) 0.00217 0.91454 106 Cl 6 dz2 Ryd( 3d) 0.00155 0.89644 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.75743 9.99971 3.05744 0.18542 13.24257 F 2 -0.56866 1.99997 7.55910 0.00960 9.56866 F 3 -0.56866 1.99997 7.55910 0.00960 9.56866 Cl 4 -0.20670 9.99959 7.19442 0.01269 17.20670 Cl 5 -0.20670 9.99959 7.19442 0.01269 17.20670 Cl 6 -0.20670 9.99959 7.19442 0.01269 17.20670 ======================================================================= * Total * 0.00000 43.99843 39.75888 0.24269 84.00000 Natural Population -------------------------------------------------------- Core 43.99843 ( 99.9964% of 44) Valence 39.75888 ( 99.3972% of 40) Natural Minimal Basis 83.75731 ( 99.7111% of 84) Natural Rydberg Basis 0.24269 ( 0.2889% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.07)3p( 1.98)3d( 0.13)4p( 0.05) F 2 [core]2S( 1.91)2p( 5.65)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.65)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.30)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.30)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.30)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 82.94907 1.05093 22 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 43.99842 ( 99.996% of 44) Valence Lewis 38.95065 ( 97.377% of 40) ================== ============================ Total Lewis 82.94907 ( 98.749% of 84) ----------------------------------------------------- Valence non-Lewis 0.87259 ( 1.039% of 84) Rydberg non-Lewis 0.17834 ( 0.212% of 84) ================== ============================ Total non-Lewis 1.05093 ( 1.251% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92760) BD ( 1) P 1 - F 2 ( 14.42%) 0.3798* P 1 s( 21.09%)p 2.37( 50.00%)d 1.37( 28.91%) 0.0000 0.0000 -0.4578 0.0255 -0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0205 0.0000 0.0000 0.0000 0.0000 -0.5377 ( 85.58%) 0.9251* F 2 s( 23.83%)p 3.19( 76.03%)d 0.01( 0.14%) 0.0000 -0.4880 -0.0097 0.0057 0.0000 0.0000 0.0000 0.0000 0.8719 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0379 2. (1.92760) BD ( 1) P 1 - F 3 ( 14.42%) 0.3798* P 1 s( 21.09%)p 2.37( 50.00%)d 1.37( 28.91%) 0.0000 0.0000 0.4578 -0.0255 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0205 0.0000 0.0000 0.0000 0.0000 0.5377 ( 85.58%) 0.9251* F 3 s( 23.83%)p 3.19( 76.03%)d 0.01( 0.14%) 0.0000 0.4880 0.0097 -0.0057 0.0000 0.0000 0.0000 0.0000 0.8719 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0379 3. (1.91097) BD ( 1) P 1 -Cl 4 ( 32.62%) 0.5711* P 1 s( 19.42%)p 3.36( 65.27%)d 0.79( 15.30%) 0.0000 -0.0001 -0.4400 -0.0195 0.0156 0.0000 0.0000 0.0000 0.0000 -0.8060 -0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 0.3730 ( 67.38%) 0.8209*Cl 4 s( 14.85%)p 5.71( 84.78%)d 0.03( 0.37%) 0.0000 0.0000 -0.3852 0.0123 -0.0029 0.0000 0.0000 0.0000 0.0000 0.9203 -0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0511 0.0332 4. (1.91097) BD ( 1) P 1 -Cl 5 ( 32.62%) 0.5711* P 1 s( 19.42%)p 3.36( 65.27%)d 0.79( 15.30%) 0.0000 0.0001 0.4400 0.0195 -0.0156 0.0000 0.6980 0.0484 0.0000 -0.4030 -0.0279 0.0000 0.0000 0.0000 -0.1022 0.0000 0.0000 0.0590 -0.3730 ( 67.38%) 0.8209*Cl 5 s( 14.85%)p 5.71( 84.78%)d 0.03( 0.37%) 0.0000 0.0000 0.3852 -0.0123 0.0029 0.0000 -0.7970 0.0248 0.0000 0.4601 -0.0143 0.0000 0.0000 0.0000 -0.0443 0.0000 0.0000 0.0256 -0.0332 5. (1.91097) BD ( 1) P 1 -Cl 6 ( 32.62%) 0.5711* P 1 s( 19.42%)p 3.36( 65.27%)d 0.79( 15.30%) 0.0000 0.0001 0.4400 0.0195 -0.0156 0.0000 -0.6980 -0.0484 0.0000 -0.4030 -0.0279 0.0000 0.0000 0.0000 0.1022 0.0000 0.0000 0.0590 -0.3730 ( 67.38%) 0.8209*Cl 6 s( 14.85%)p 5.71( 84.78%)d 0.03( 0.37%) 0.0000 0.0000 0.3852 -0.0123 0.0029 0.0000 0.7970 -0.0248 0.0000 0.4601 -0.0143 0.0000 0.0000 0.0000 0.0443 0.0000 0.0000 0.0256 -0.0332 6. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99979) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 8. (1.99997) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99997) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99971) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99991) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99971) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99971) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.98067) LP ( 1) F 2 s( 76.18%)p 0.31( 23.81%)d 0.00( 0.01%) -0.0001 0.8728 -0.0081 0.0023 0.0000 0.0000 0.0000 0.0000 0.4879 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0095 29. (1.95378) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0020 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0303 0.0000 0.0000 0.0000 30. (1.95378) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0008 0.0000 31. (1.98067) LP ( 1) F 3 s( 76.18%)p 0.31( 23.81%)d 0.00( 0.01%) -0.0001 0.8728 -0.0081 0.0023 0.0000 0.0000 0.0000 0.0000 -0.4879 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0095 32. (1.95378) LP ( 2) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0020 0.0000 0.0000 0.0000 0.0000 0.0008 0.0303 0.0000 0.0000 0.0000 33. (1.95378) LP ( 3) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0020 0.0000 0.0000 0.0000 0.0000 0.0303 0.0008 0.0000 34. (1.98736) LP ( 1)Cl 4 s( 85.13%)p 0.17( 14.87%)d 0.00( 0.00%) 0.0000 -0.0004 0.9226 0.0017 -0.0008 0.0000 0.0000 0.0000 0.0002 0.3855 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.0024 35. (1.96589) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0082 0.0000 0.0000 -0.0201 0.0000 0.0000 36. (1.90879) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 0.0000 0.0000 37. (1.98736) LP ( 1)Cl 5 s( 85.13%)p 0.17( 14.87%)d 0.00( 0.00%) 0.0000 -0.0004 0.9226 0.0017 -0.0008 0.0002 0.3339 -0.0058 -0.0001 -0.1928 0.0033 0.0000 0.0000 0.0000 0.0051 0.0000 0.0000 -0.0029 0.0024 38. (1.96589) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0082 0.0000 -0.0174 0.0101 0.0000 0.0000 39. (1.90879) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4998 0.0048 0.0000 0.8657 0.0083 0.0000 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0238 0.0000 40. (1.98736) LP ( 1)Cl 6 s( 85.13%)p 0.17( 14.87%)d 0.00( 0.00%) 0.0000 -0.0004 0.9226 0.0017 -0.0008 -0.0002 -0.3339 0.0058 -0.0001 -0.1928 0.0033 0.0000 0.0000 0.0000 -0.0051 0.0000 0.0000 -0.0029 0.0024 41. (1.96589) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0082 0.0000 0.0174 0.0101 0.0000 0.0000 42. (1.90879) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0048 0.0000 0.8657 0.0083 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0238 0.0000 43. (0.04479) RY*( 1) P 1 s( 0.00%)p 1.00( 40.76%)d 1.45( 59.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1556 -0.6192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7697 0.0000 0.0000 0.0000 0.0000 44. (0.04479) RY*( 2) P 1 s( 0.00%)p 1.00( 40.76%)d 1.45( 59.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1556 -0.6192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7697 0.0000 45. (0.01892) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 46. (0.01892) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 47. (0.01719) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00550) RY*( 6) P 1 s( 0.00%)p 1.00( 61.33%)d 0.63( 38.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.7823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6219 0.0000 49. (0.00550) RY*( 7) P 1 s( 0.00%)p 1.00( 61.33%)d 0.63( 38.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.7823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6219 0.0000 0.0000 0.0000 0.0000 50. (0.00284) RY*( 8) P 1 s( 99.77%)p 0.00( 0.00%)d 0.00( 0.23%) 0.0000 0.0000 -0.0025 0.9985 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0482 51. (0.00000) RY*( 9) P 1 s( 99.79%)p 0.00( 0.00%)d 0.00( 0.21%) 52. (0.00208) RY*( 1) F 2 s( 88.69%)p 0.08( 6.91%)d 0.05( 4.40%) 0.0000 0.0048 0.9358 0.1059 0.0000 0.0000 0.0000 0.0000 0.0014 -0.2628 0.0000 0.0000 0.0000 0.0000 -0.2098 53. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 95.41%)d 0.05( 4.59%) 0.0000 0.0000 0.0000 0.0000 -0.0022 0.9768 0.0000 0.0000 0.0000 0.0000 -0.2139 -0.0135 0.0000 0.0000 0.0000 54. (0.00025) RY*( 3) F 2 s( 0.00%)p 1.00( 95.41%)d 0.05( 4.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.9768 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.2139 0.0000 55. (0.00022) RY*( 4) F 2 s( 46.35%)p 0.44( 20.34%)d 0.72( 33.31%) 0.0000 -0.0051 -0.0738 0.6768 0.0000 0.0000 0.0000 0.0000 0.0139 -0.4508 0.0000 0.0000 0.0000 0.0000 0.5771 56. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 3.03%)d32.03( 96.97%) 57. (0.00006) RY*( 6) F 2 s( 0.00%)p 1.00( 3.03%)d32.03( 96.97%) 58. (0.00004) RY*( 7) F 2 s( 33.66%)p 0.13( 4.46%)d 1.84( 61.89%) 59. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 1.66%)d59.37( 98.34%) 60. (0.00000) RY*( 9) F 2 s( 31.30%)p 2.19( 68.45%)d 0.01( 0.25%) 61. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 1.66%)d59.37( 98.34%) 62. (0.00208) RY*( 1) F 3 s( 88.69%)p 0.08( 6.91%)d 0.05( 4.40%) 0.0000 0.0048 0.9358 0.1059 0.0000 0.0000 0.0000 0.0000 -0.0014 0.2628 0.0000 0.0000 0.0000 0.0000 -0.2098 63. (0.00025) RY*( 2) F 3 s( 0.00%)p 1.00( 95.41%)d 0.05( 4.59%) 0.0000 0.0000 0.0000 0.0000 -0.0022 0.9768 0.0000 0.0000 0.0000 0.0000 -0.2139 0.0135 0.0000 0.0000 0.0000 64. (0.00025) RY*( 3) F 3 s( 0.00%)p 1.00( 95.41%)d 0.05( 4.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.9768 0.0000 0.0000 0.0000 0.0000 0.0135 -0.2139 0.0000 65. (0.00022) RY*( 4) F 3 s( 46.35%)p 0.44( 20.34%)d 0.72( 33.31%) 0.0000 -0.0051 -0.0738 0.6768 0.0000 0.0000 0.0000 0.0000 -0.0139 0.4508 0.0000 0.0000 0.0000 0.0000 0.5771 66. (0.00006) RY*( 5) F 3 s( 0.00%)p 1.00( 3.03%)d32.03( 96.97%) 67. (0.00006) RY*( 6) F 3 s( 0.00%)p 1.00( 3.03%)d32.03( 96.97%) 68. (0.00004) RY*( 7) F 3 s( 33.66%)p 0.13( 4.46%)d 1.84( 61.89%) 69. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 1.66%)d59.37( 98.34%) 70. (0.00000) RY*( 9) F 3 s( 31.30%)p 2.19( 68.45%)d 0.01( 0.25%) 71. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 1.66%)d59.37( 98.34%) 72. (0.00244) RY*( 1)Cl 4 s( 65.27%)p 0.50( 32.80%)d 0.03( 1.93%) 0.0000 0.0000 0.0077 0.8078 0.0092 0.0000 0.0000 0.0000 0.0000 -0.0337 -0.5717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0750 0.1168 73. (0.00102) RY*( 2)Cl 4 s( 0.00%)p 1.00( 11.60%)d 7.62( 88.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.3399 0.0000 0.0000 0.9402 0.0000 0.0000 74. (0.00038) RY*( 3)Cl 4 s( 0.00%)p 1.00( 88.44%)d 0.13( 11.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9404 0.0000 0.0000 0.3400 0.0000 0.0000 75. (0.00035) RY*( 4)Cl 4 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.4314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9019 0.0000 0.0000 0.0000 0.0000 76. (0.00021) RY*( 5)Cl 4 s( 10.66%)p 0.91( 9.67%)d 7.48( 79.67%) 0.0000 0.0000 -0.0133 0.2993 0.1297 0.0000 0.0000 0.0000 0.0000 0.0496 0.3070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8925 0.0111 77. (0.00012) RY*( 6)Cl 4 s( 3.50%)p 3.97( 13.91%)d23.59( 82.59%) 0.0000 0.0000 -0.0103 -0.1197 0.1435 0.0000 0.0000 0.0000 0.0000 0.0271 -0.3720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1567 -0.8952 78. (0.00006) RY*( 7)Cl 4 s( 0.00%)p 1.00( 81.42%)d 0.23( 18.58%) 79. (0.00003) RY*( 8)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00001) RY*( 9)Cl 4 s( 27.29%)p 1.54( 41.95%)d 1.13( 30.76%) 81. (0.00000) RY*(10)Cl 4 s( 93.30%)p 0.02( 2.03%)d 0.05( 4.67%) 82. (0.00244) RY*( 1)Cl 5 s( 65.27%)p 0.50( 32.80%)d 0.03( 1.93%) 0.0000 0.0000 0.0077 0.8078 0.0092 0.0000 -0.0292 -0.4951 0.0000 0.0168 0.2859 0.0000 0.0000 0.0000 0.0650 0.0000 0.0000 -0.0375 0.1168 83. (0.00102) RY*( 2)Cl 5 s( 0.00%)p 1.00( 11.60%)d 7.62( 88.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.3399 0.0000 0.8143 -0.4701 0.0000 0.0000 84. (0.00038) RY*( 3)Cl 5 s( 0.00%)p 1.00( 88.44%)d 0.13( 11.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9404 0.0000 0.2944 -0.1700 0.0000 0.0000 85. (0.00035) RY*( 4)Cl 5 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.2157 0.0000 0.0179 0.3736 0.0000 0.0000 0.0000 0.4510 0.0000 0.0000 0.7811 0.0000 86. (0.00021) RY*( 5)Cl 5 s( 10.66%)p 0.91( 9.67%)d 7.48( 79.67%) 0.0000 0.0000 -0.0133 0.2993 0.1297 0.0000 0.0430 0.2659 0.0000 -0.0248 -0.1535 0.0000 0.0000 0.0000 -0.7730 0.0000 0.0000 0.4463 0.0111 87. (0.00012) RY*( 6)Cl 5 s( 3.50%)p 3.97( 13.91%)d23.59( 82.59%) 0.0000 0.0000 -0.0103 -0.1197 0.1435 0.0000 0.0235 -0.3221 0.0000 -0.0136 0.1860 0.0000 0.0000 0.0000 -0.1357 0.0000 0.0000 0.0783 -0.8952 88. (0.00006) RY*( 7)Cl 5 s( 0.00%)p 1.00( 81.42%)d 0.23( 18.58%) 89. (0.00003) RY*( 8)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 90. (0.00001) RY*( 9)Cl 5 s( 27.29%)p 1.54( 41.95%)d 1.13( 30.76%) 91. (0.00000) RY*(10)Cl 5 s( 93.30%)p 0.02( 2.03%)d 0.05( 4.67%) 92. (0.00244) RY*( 1)Cl 6 s( 65.27%)p 0.50( 32.80%)d 0.03( 1.93%) 0.0000 0.0000 0.0077 0.8078 0.0092 0.0000 0.0292 0.4951 0.0000 0.0168 0.2859 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 -0.0375 0.1168 93. (0.00102) RY*( 2)Cl 6 s( 0.00%)p 1.00( 11.60%)d 7.62( 88.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.3399 0.0000 0.8143 0.4701 0.0000 0.0000 94. (0.00038) RY*( 3)Cl 6 s( 0.00%)p 1.00( 88.44%)d 0.13( 11.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9404 0.0000 -0.2944 -0.1700 0.0000 0.0000 95. (0.00035) RY*( 4)Cl 6 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.2157 0.0000 0.0179 0.3736 0.0000 0.0000 0.0000 -0.4510 0.0000 0.0000 0.7811 0.0000 96. (0.00021) RY*( 5)Cl 6 s( 10.66%)p 0.91( 9.67%)d 7.48( 79.67%) 0.0000 0.0000 -0.0133 0.2993 0.1297 0.0000 -0.0430 -0.2659 0.0000 -0.0248 -0.1535 0.0000 0.0000 0.0000 0.7730 0.0000 0.0000 0.4463 0.0111 97. (0.00012) RY*( 6)Cl 6 s( 3.50%)p 3.97( 13.91%)d23.59( 82.59%) 0.0000 0.0000 -0.0103 -0.1197 0.1435 0.0000 -0.0235 0.3221 0.0000 -0.0136 0.1860 0.0000 0.0000 0.0000 0.1357 0.0000 0.0000 0.0783 -0.8952 98. (0.00006) RY*( 7)Cl 6 s( 0.00%)p 1.00( 81.42%)d 0.23( 18.58%) 99. (0.00003) RY*( 8)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 100. (0.00001) RY*( 9)Cl 6 s( 27.29%)p 1.54( 41.95%)d 1.13( 30.76%) 101. (0.00000) RY*(10)Cl 6 s( 93.30%)p 0.02( 2.03%)d 0.05( 4.67%) 102. (0.19370) BD*( 1) P 1 - F 2 ( 85.58%) 0.9251* P 1 s( 21.09%)p 2.37( 50.00%)d 1.37( 28.91%) 0.0000 0.0000 -0.4578 0.0255 -0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0205 0.0000 0.0000 0.0000 0.0000 -0.5377 ( 14.42%) -0.3798* F 2 s( 23.83%)p 3.19( 76.03%)d 0.01( 0.14%) 0.0000 -0.4880 -0.0097 0.0057 0.0000 0.0000 0.0000 0.0000 0.8719 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0379 103. (0.19370) BD*( 1) P 1 - F 3 ( 85.58%) 0.9251* P 1 s( 21.09%)p 2.37( 50.00%)d 1.37( 28.91%) 0.0000 0.0000 0.4578 -0.0255 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0205 0.0000 0.0000 0.0000 0.0000 0.5377 ( 14.42%) -0.3798* F 3 s( 23.83%)p 3.19( 76.03%)d 0.01( 0.14%) 0.0000 0.4880 0.0097 -0.0057 0.0000 0.0000 0.0000 0.0000 0.8719 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0379 104. (0.16173) BD*( 1) P 1 -Cl 4 ( 67.38%) 0.8209* P 1 s( 19.42%)p 3.36( 65.27%)d 0.79( 15.30%) 0.0000 -0.0001 -0.4400 -0.0195 0.0156 0.0000 0.0000 0.0000 0.0000 -0.8060 -0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 0.3730 ( 32.62%) -0.5711*Cl 4 s( 14.85%)p 5.71( 84.78%)d 0.03( 0.37%) 0.0000 0.0000 -0.3852 0.0123 -0.0029 0.0000 0.0000 0.0000 0.0000 0.9203 -0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0511 0.0332 105. (0.16173) BD*( 1) P 1 -Cl 5 ( 67.38%) 0.8209* P 1 s( 19.42%)p 3.36( 65.27%)d 0.79( 15.30%) 0.0000 0.0001 0.4400 0.0195 -0.0156 0.0000 0.6980 0.0484 0.0000 -0.4030 -0.0279 0.0000 0.0000 0.0000 -0.1022 0.0000 0.0000 0.0590 -0.3730 ( 32.62%) -0.5711*Cl 5 s( 14.85%)p 5.71( 84.78%)d 0.03( 0.37%) 0.0000 0.0000 0.3852 -0.0123 0.0029 0.0000 -0.7970 0.0248 0.0000 0.4601 -0.0143 0.0000 0.0000 0.0000 -0.0443 0.0000 0.0000 0.0256 -0.0332 106. (0.16173) BD*( 1) P 1 -Cl 6 ( 67.38%) 0.8209* P 1 s( 19.42%)p 3.36( 65.27%)d 0.79( 15.30%) 0.0000 0.0001 0.4400 0.0195 -0.0156 0.0000 -0.6980 -0.0484 0.0000 -0.4030 -0.0279 0.0000 0.0000 0.0000 0.1022 0.0000 0.0000 0.0590 -0.3730 ( 32.62%) -0.5711*Cl 6 s( 14.85%)p 5.71( 84.78%)d 0.03( 0.37%) 0.0000 0.0000 0.3852 -0.0123 0.0029 0.0000 0.7970 -0.0248 0.0000 0.4601 -0.0143 0.0000 0.0000 0.0000 0.0443 0.0000 0.0000 0.0256 -0.0332 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 ======================================================================================== 29. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 32. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 33. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 2)Cl 4 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 39. LP ( 3)Cl 5 -- -- 90.0 60.0 -- -- -- -- 41. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 3)Cl 6 -- -- 90.0 120.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 / 47. RY*( 5) P 1 0.72 1.22 0.027 1. BD ( 1) P 1 - F 2 / 52. RY*( 1) F 2 0.59 2.61 0.036 1. BD ( 1) P 1 - F 2 /103. BD*( 1) P 1 - F 3 18.36 1.17 0.135 1. BD ( 1) P 1 - F 2 /104. BD*( 1) P 1 -Cl 4 17.03 0.94 0.116 1. BD ( 1) P 1 - F 2 /105. BD*( 1) P 1 -Cl 5 17.03 0.94 0.116 1. BD ( 1) P 1 - F 2 /106. BD*( 1) P 1 -Cl 6 17.03 0.94 0.116 2. BD ( 1) P 1 - F 3 / 47. RY*( 5) P 1 0.72 1.22 0.027 2. BD ( 1) P 1 - F 3 / 62. RY*( 1) F 3 0.59 2.61 0.036 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 - F 2 18.36 1.17 0.135 2. BD ( 1) P 1 - F 3 /104. BD*( 1) P 1 -Cl 4 17.03 0.94 0.116 2. BD ( 1) P 1 - F 3 /105. BD*( 1) P 1 -Cl 5 17.03 0.94 0.116 2. BD ( 1) P 1 - F 3 /106. BD*( 1) P 1 -Cl 6 17.03 0.94 0.116 3. BD ( 1) P 1 -Cl 4 / 44. RY*( 2) P 1 0.80 1.05 0.026 3. BD ( 1) P 1 -Cl 4 / 52. RY*( 1) F 2 0.83 2.41 0.041 3. BD ( 1) P 1 -Cl 4 / 62. RY*( 1) F 3 0.83 2.41 0.041 3. BD ( 1) P 1 -Cl 4 /102. BD*( 1) P 1 - F 2 43.34 0.97 0.188 3. BD ( 1) P 1 -Cl 4 /103. BD*( 1) P 1 - F 3 43.34 0.97 0.188 3. BD ( 1) P 1 -Cl 4 /104. BD*( 1) P 1 -Cl 4 0.79 0.75 0.022 3. BD ( 1) P 1 -Cl 4 /105. BD*( 1) P 1 -Cl 5 3.45 0.75 0.046 3. BD ( 1) P 1 -Cl 4 /106. BD*( 1) P 1 -Cl 6 3.45 0.75 0.046 4. BD ( 1) P 1 -Cl 5 / 43. RY*( 1) P 1 0.60 1.05 0.023 4. BD ( 1) P 1 -Cl 5 / 52. RY*( 1) F 2 0.83 2.41 0.041 4. BD ( 1) P 1 -Cl 5 / 62. RY*( 1) F 3 0.83 2.41 0.041 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 - F 2 43.34 0.97 0.188 4. BD ( 1) P 1 -Cl 5 /103. BD*( 1) P 1 - F 3 43.34 0.97 0.188 4. BD ( 1) P 1 -Cl 5 /104. BD*( 1) P 1 -Cl 4 3.45 0.75 0.046 4. BD ( 1) P 1 -Cl 5 /105. BD*( 1) P 1 -Cl 5 0.79 0.75 0.022 4. BD ( 1) P 1 -Cl 5 /106. BD*( 1) P 1 -Cl 6 3.45 0.75 0.046 5. BD ( 1) P 1 -Cl 6 / 43. RY*( 1) P 1 0.60 1.05 0.023 5. BD ( 1) P 1 -Cl 6 / 52. RY*( 1) F 2 0.83 2.41 0.041 5. BD ( 1) P 1 -Cl 6 / 62. RY*( 1) F 3 0.83 2.41 0.041 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 - F 2 43.34 0.97 0.188 5. BD ( 1) P 1 -Cl 6 /103. BD*( 1) P 1 - F 3 43.34 0.97 0.188 5. BD ( 1) P 1 -Cl 6 /104. BD*( 1) P 1 -Cl 4 3.45 0.75 0.046 5. BD ( 1) P 1 -Cl 6 /105. BD*( 1) P 1 -Cl 5 3.45 0.75 0.046 5. BD ( 1) P 1 -Cl 6 /106. BD*( 1) P 1 -Cl 6 0.79 0.75 0.022 7. CR ( 2) P 1 /102. BD*( 1) P 1 - F 2 3.12 7.69 0.146 7. CR ( 2) P 1 /103. BD*( 1) P 1 - F 3 3.12 7.69 0.146 11. CR ( 1) F 2 / 47. RY*( 5) P 1 1.64 24.83 0.181 11. CR ( 1) F 2 /103. BD*( 1) P 1 - F 3 2.60 24.77 0.238 12. CR ( 1) F 3 / 47. RY*( 5) P 1 1.64 24.83 0.181 12. CR ( 1) F 3 /102. BD*( 1) P 1 - F 2 2.60 24.77 0.238 14. CR ( 2)Cl 4 / 44. RY*( 2) P 1 2.89 10.75 0.159 14. CR ( 2)Cl 4 / 48. RY*( 6) P 1 0.99 10.89 0.093 14. CR ( 2)Cl 4 /102. BD*( 1) P 1 - F 2 0.54 10.67 0.071 14. CR ( 2)Cl 4 /103. BD*( 1) P 1 - F 3 0.54 10.67 0.071 14. CR ( 2)Cl 4 /105. BD*( 1) P 1 -Cl 5 0.73 10.45 0.081 14. CR ( 2)Cl 4 /106. BD*( 1) P 1 -Cl 6 0.73 10.45 0.081 19. CR ( 2)Cl 5 / 43. RY*( 1) P 1 2.17 10.75 0.138 19. CR ( 2)Cl 5 / 44. RY*( 2) P 1 0.72 10.75 0.080 19. CR ( 2)Cl 5 / 49. RY*( 7) P 1 0.74 10.89 0.080 19. CR ( 2)Cl 5 /102. BD*( 1) P 1 - F 2 0.54 10.67 0.071 19. CR ( 2)Cl 5 /103. BD*( 1) P 1 - F 3 0.54 10.67 0.071 19. CR ( 2)Cl 5 /104. BD*( 1) P 1 -Cl 4 0.73 10.45 0.081 19. CR ( 2)Cl 5 /106. BD*( 1) P 1 -Cl 6 0.73 10.45 0.081 24. CR ( 2)Cl 6 / 43. RY*( 1) P 1 2.17 10.75 0.138 24. CR ( 2)Cl 6 / 44. RY*( 2) P 1 0.72 10.75 0.080 24. CR ( 2)Cl 6 / 49. RY*( 7) P 1 0.74 10.89 0.080 24. CR ( 2)Cl 6 /102. BD*( 1) P 1 - F 2 0.54 10.67 0.071 24. CR ( 2)Cl 6 /103. BD*( 1) P 1 - F 3 0.54 10.67 0.071 24. CR ( 2)Cl 6 /104. BD*( 1) P 1 -Cl 4 0.73 10.45 0.081 24. CR ( 2)Cl 6 /105. BD*( 1) P 1 -Cl 5 0.73 10.45 0.081 28. LP ( 1) F 2 / 47. RY*( 5) P 1 6.75 1.46 0.089 28. LP ( 1) F 2 / 50. RY*( 8) P 1 0.93 1.49 0.033 28. LP ( 1) F 2 /103. BD*( 1) P 1 - F 3 9.38 1.41 0.107 29. LP ( 2) F 2 / 43. RY*( 1) P 1 0.78 0.82 0.023 29. LP ( 2) F 2 / 46. RY*( 4) P 1 4.46 1.01 0.060 29. LP ( 2) F 2 /105. BD*( 1) P 1 -Cl 5 4.08 0.51 0.042 29. LP ( 2) F 2 /106. BD*( 1) P 1 -Cl 6 4.08 0.51 0.042 30. LP ( 3) F 2 / 44. RY*( 2) P 1 0.78 0.82 0.023 30. LP ( 3) F 2 / 45. RY*( 3) P 1 4.46 1.01 0.060 30. LP ( 3) F 2 /104. BD*( 1) P 1 -Cl 4 5.44 0.51 0.049 30. LP ( 3) F 2 /105. BD*( 1) P 1 -Cl 5 1.36 0.51 0.024 30. LP ( 3) F 2 /106. BD*( 1) P 1 -Cl 6 1.36 0.51 0.024 31. LP ( 1) F 3 / 47. RY*( 5) P 1 6.75 1.46 0.089 31. LP ( 1) F 3 / 50. RY*( 8) P 1 0.93 1.49 0.033 31. LP ( 1) F 3 /102. BD*( 1) P 1 - F 2 9.38 1.41 0.107 32. LP ( 2) F 3 / 43. RY*( 1) P 1 0.78 0.82 0.023 32. LP ( 2) F 3 / 46. RY*( 4) P 1 4.46 1.01 0.060 32. LP ( 2) F 3 /105. BD*( 1) P 1 -Cl 5 4.08 0.51 0.042 32. LP ( 2) F 3 /106. BD*( 1) P 1 -Cl 6 4.08 0.51 0.042 33. LP ( 3) F 3 / 44. RY*( 2) P 1 0.78 0.82 0.023 33. LP ( 3) F 3 / 45. RY*( 3) P 1 4.46 1.01 0.060 33. LP ( 3) F 3 /104. BD*( 1) P 1 -Cl 4 5.44 0.51 0.049 33. LP ( 3) F 3 /105. BD*( 1) P 1 -Cl 5 1.36 0.51 0.024 33. LP ( 3) F 3 /106. BD*( 1) P 1 -Cl 6 1.36 0.51 0.024 34. LP ( 1)Cl 4 / 44. RY*( 2) P 1 2.88 1.35 0.056 34. LP ( 1)Cl 4 / 48. RY*( 6) P 1 2.66 1.49 0.056 34. LP ( 1)Cl 4 /102. BD*( 1) P 1 - F 2 0.85 1.27 0.031 34. LP ( 1)Cl 4 /103. BD*( 1) P 1 - F 3 0.85 1.27 0.031 34. LP ( 1)Cl 4 /105. BD*( 1) P 1 -Cl 5 1.69 1.05 0.039 34. LP ( 1)Cl 4 /106. BD*( 1) P 1 -Cl 6 1.69 1.05 0.039 35. LP ( 2)Cl 4 / 45. RY*( 3) P 1 2.12 0.94 0.040 35. LP ( 2)Cl 4 /102. BD*( 1) P 1 - F 2 3.91 0.66 0.047 35. LP ( 2)Cl 4 /103. BD*( 1) P 1 - F 3 3.91 0.66 0.047 36. LP ( 3)Cl 4 / 43. RY*( 1) P 1 4.65 0.74 0.053 36. LP ( 3)Cl 4 /105. BD*( 1) P 1 -Cl 5 5.85 0.44 0.046 36. LP ( 3)Cl 4 /106. BD*( 1) P 1 -Cl 6 5.85 0.44 0.046 37. LP ( 1)Cl 5 / 43. RY*( 1) P 1 2.16 1.35 0.049 37. LP ( 1)Cl 5 / 44. RY*( 2) P 1 0.72 1.35 0.028 37. LP ( 1)Cl 5 / 48. RY*( 6) P 1 0.67 1.49 0.028 37. LP ( 1)Cl 5 / 49. RY*( 7) P 1 2.00 1.49 0.049 37. LP ( 1)Cl 5 /102. BD*( 1) P 1 - F 2 0.85 1.27 0.031 37. LP ( 1)Cl 5 /103. BD*( 1) P 1 - F 3 0.85 1.27 0.031 37. LP ( 1)Cl 5 /104. BD*( 1) P 1 -Cl 4 1.69 1.05 0.039 37. LP ( 1)Cl 5 /106. BD*( 1) P 1 -Cl 6 1.69 1.05 0.039 38. LP ( 2)Cl 5 / 45. RY*( 3) P 1 0.53 0.94 0.020 38. LP ( 2)Cl 5 / 46. RY*( 4) P 1 1.59 0.94 0.035 38. LP ( 2)Cl 5 /102. BD*( 1) P 1 - F 2 3.91 0.66 0.047 38. LP ( 2)Cl 5 /103. BD*( 1) P 1 - F 3 3.91 0.66 0.047 39. LP ( 3)Cl 5 / 43. RY*( 1) P 1 1.16 0.74 0.026 39. LP ( 3)Cl 5 / 44. RY*( 2) P 1 3.48 0.74 0.046 39. LP ( 3)Cl 5 /104. BD*( 1) P 1 -Cl 4 5.85 0.44 0.046 39. LP ( 3)Cl 5 /106. BD*( 1) P 1 -Cl 6 5.85 0.44 0.046 40. LP ( 1)Cl 6 / 43. RY*( 1) P 1 2.16 1.35 0.049 40. LP ( 1)Cl 6 / 44. RY*( 2) P 1 0.72 1.35 0.028 40. LP ( 1)Cl 6 / 48. RY*( 6) P 1 0.67 1.49 0.028 40. LP ( 1)Cl 6 / 49. RY*( 7) P 1 2.00 1.49 0.049 40. LP ( 1)Cl 6 /102. BD*( 1) P 1 - F 2 0.85 1.27 0.031 40. LP ( 1)Cl 6 /103. BD*( 1) P 1 - F 3 0.85 1.27 0.031 40. LP ( 1)Cl 6 /104. BD*( 1) P 1 -Cl 4 1.69 1.05 0.039 40. LP ( 1)Cl 6 /105. BD*( 1) P 1 -Cl 5 1.69 1.05 0.039 41. LP ( 2)Cl 6 / 45. RY*( 3) P 1 0.53 0.94 0.020 41. LP ( 2)Cl 6 / 46. RY*( 4) P 1 1.59 0.94 0.035 41. LP ( 2)Cl 6 /102. BD*( 1) P 1 - F 2 3.91 0.66 0.047 41. LP ( 2)Cl 6 /103. BD*( 1) P 1 - F 3 3.91 0.66 0.047 42. LP ( 3)Cl 6 / 43. RY*( 1) P 1 1.16 0.74 0.026 42. LP ( 3)Cl 6 / 44. RY*( 2) P 1 3.48 0.74 0.046 42. LP ( 3)Cl 6 /104. BD*( 1) P 1 -Cl 4 5.85 0.44 0.046 42. LP ( 3)Cl 6 /105. BD*( 1) P 1 -Cl 5 5.85 0.44 0.046 102. BD*( 1) P 1 - F 2 / 47. RY*( 5) P 1 4.69 0.05 0.044 102. BD*( 1) P 1 - F 2 / 50. RY*( 8) P 1 0.56 0.08 0.019 102. BD*( 1) P 1 - F 2 / 52. RY*( 1) F 2 0.78 1.44 0.095 102. BD*( 1) P 1 - F 2 / 62. RY*( 1) F 3 1.12 1.44 0.115 103. BD*( 1) P 1 - F 3 / 47. RY*( 5) P 1 4.69 0.05 0.044 103. BD*( 1) P 1 - F 3 / 50. RY*( 8) P 1 0.56 0.08 0.019 103. BD*( 1) P 1 - F 3 / 52. RY*( 1) F 2 1.12 1.44 0.115 103. BD*( 1) P 1 - F 3 / 62. RY*( 1) F 3 0.78 1.44 0.095 104. BD*( 1) P 1 -Cl 4 / 44. RY*( 2) P 1 6.09 0.30 0.119 104. BD*( 1) P 1 -Cl 4 / 48. RY*( 6) P 1 1.32 0.44 0.074 104. BD*( 1) P 1 -Cl 4 / 50. RY*( 8) P 1 0.57 0.31 0.041 104. BD*( 1) P 1 -Cl 4 / 72. RY*( 1)Cl 4 3.21 0.60 0.137 104. BD*( 1) P 1 -Cl 4 / 76. RY*( 5)Cl 4 1.85 0.86 0.125 104. BD*( 1) P 1 -Cl 4 /102. BD*( 1) P 1 - F 2 27.21 0.22 0.165 104. BD*( 1) P 1 -Cl 4 /103. BD*( 1) P 1 - F 3 27.21 0.22 0.165 105. BD*( 1) P 1 -Cl 5 / 43. RY*( 1) P 1 4.57 0.30 0.103 105. BD*( 1) P 1 -Cl 5 / 44. RY*( 2) P 1 1.52 0.30 0.060 105. BD*( 1) P 1 -Cl 5 / 49. RY*( 7) P 1 0.99 0.44 0.064 105. BD*( 1) P 1 -Cl 5 / 50. RY*( 8) P 1 0.57 0.31 0.041 105. BD*( 1) P 1 -Cl 5 / 82. RY*( 1)Cl 5 3.21 0.60 0.137 105. BD*( 1) P 1 -Cl 5 / 86. RY*( 5)Cl 5 1.85 0.86 0.125 105. BD*( 1) P 1 -Cl 5 /102. BD*( 1) P 1 - F 2 27.21 0.22 0.165 105. BD*( 1) P 1 -Cl 5 /103. BD*( 1) P 1 - F 3 27.21 0.22 0.165 106. BD*( 1) P 1 -Cl 6 / 43. RY*( 1) P 1 4.57 0.30 0.103 106. BD*( 1) P 1 -Cl 6 / 44. RY*( 2) P 1 1.52 0.30 0.060 106. BD*( 1) P 1 -Cl 6 / 49. RY*( 7) P 1 0.99 0.44 0.064 106. BD*( 1) P 1 -Cl 6 / 50. RY*( 8) P 1 0.57 0.31 0.041 106. BD*( 1) P 1 -Cl 6 / 92. RY*( 1)Cl 6 3.21 0.60 0.137 106. BD*( 1) P 1 -Cl 6 / 96. RY*( 5)Cl 6 1.85 0.86 0.125 106. BD*( 1) P 1 -Cl 6 /102. BD*( 1) P 1 - F 2 27.21 0.22 0.165 106. BD*( 1) P 1 -Cl 6 /103. BD*( 1) P 1 - F 3 27.21 0.22 0.165 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2PCl3) 1. BD ( 1) P 1 - F 2 1.92760 -0.87001 103(g),104(g),105(g),106(g) 47(g),52(g) 2. BD ( 1) P 1 - F 3 1.92760 -0.87001 102(g),104(g),105(g),106(g) 47(g),62(g) 3. BD ( 1) P 1 -Cl 4 1.91097 -0.67300 102(g),103(g),105(g),106(g) 52(v),62(v),104(g),44(g) 4. BD ( 1) P 1 -Cl 5 1.91097 -0.67300 102(g),103(g),104(g),106(g) 52(v),62(v),105(g),43(g) 5. BD ( 1) P 1 -Cl 6 1.91097 -0.67300 102(g),103(g),104(g),105(g) 52(v),62(v),106(g),43(g) 6. CR ( 1) P 1 2.00000 -76.67405 7. CR ( 2) P 1 1.99979 -7.38803 102(g),103(g),104(g),105(g) 106(g) 8. CR ( 3) P 1 1.99997 -4.94792 9. CR ( 4) P 1 1.99997 -4.94792 10. CR ( 5) P 1 1.99998 -4.94388 11. CR ( 1) F 2 1.99997 -24.47461 103(v),47(v) 12. CR ( 1) F 3 1.99997 -24.47461 102(v),47(v) 13. CR ( 1)Cl 4 2.00000 -100.42040 14. CR ( 2)Cl 4 1.99971 -10.37412 44(v),48(v),105(v),106(v) 102(v),103(v) 15. CR ( 3)Cl 4 1.99999 -7.25690 16. CR ( 4)Cl 4 1.99991 -7.26468 17. CR ( 5)Cl 4 1.99998 -7.25525 18. CR ( 1)Cl 5 2.00000 -100.42040 19. CR ( 2)Cl 5 1.99971 -10.37412 43(v),104(v),106(v),49(v) 44(v),102(v),103(v) 20. CR ( 3)Cl 5 1.99993 -7.26273 21. CR ( 4)Cl 5 1.99997 -7.25884 22. CR ( 5)Cl 5 1.99998 -7.25525 23. CR ( 1)Cl 6 2.00000 -100.42040 24. CR ( 2)Cl 6 1.99971 -10.37412 43(v),104(v),105(v),49(v) 44(v),102(v),103(v) 25. CR ( 3)Cl 6 1.99993 -7.26273 26. CR ( 4)Cl 6 1.99997 -7.25884 27. CR ( 5)Cl 6 1.99998 -7.25525 28. LP ( 1) F 2 1.98067 -1.10834 103(v),47(v),50(v) 29. LP ( 2) F 2 1.95378 -0.43680 46(v),105(v),106(v),43(v) 30. LP ( 3) F 2 1.95378 -0.43680 104(v),45(v),105(v),106(v) 44(v) 31. LP ( 1) F 3 1.98067 -1.10834 102(v),47(v),50(v) 32. LP ( 2) F 3 1.95378 -0.43680 46(v),105(v),106(v),43(v) 33. LP ( 3) F 3 1.95378 -0.43680 104(v),45(v),105(v),106(v) 44(v) 34. LP ( 1)Cl 4 1.98736 -0.97591 44(v),48(v),105(v),106(v) 102(v),103(v) 35. LP ( 2)Cl 4 1.96589 -0.35951 102(v),103(v),45(v) 36. LP ( 3)Cl 4 1.90879 -0.36268 105(v),106(v),43(v) 37. LP ( 1)Cl 5 1.98736 -0.97591 43(v),49(v),104(v),106(v) 102(v),103(v),44(v),48(v) 38. LP ( 2)Cl 5 1.96589 -0.35951 102(v),103(v),46(v),45(v) 39. LP ( 3)Cl 5 1.90879 -0.36268 104(v),106(v),44(v),43(v) 40. LP ( 1)Cl 6 1.98736 -0.97591 43(v),49(v),104(v),105(v) 102(v),103(v),44(v),48(v) 41. LP ( 2)Cl 6 1.96589 -0.35951 102(v),103(v),46(v),45(v) 42. LP ( 3)Cl 6 1.90879 -0.36268 104(v),105(v),44(v),43(v) 43. RY*( 1) P 1 0.04479 0.37824 44. RY*( 2) P 1 0.04479 0.37824 45. RY*( 3) P 1 0.01892 0.57719 46. RY*( 4) P 1 0.01892 0.57719 47. RY*( 5) P 1 0.01719 0.35163 48. RY*( 6) P 1 0.00550 0.51484 49. RY*( 7) P 1 0.00550 0.51484 50. RY*( 8) P 1 0.00284 0.38112 51. RY*( 9) P 1 0.00000 3.27915 52. RY*( 1) F 2 0.00208 1.73895 53. RY*( 2) F 2 0.00025 1.33564 54. RY*( 3) F 2 0.00025 1.33564 55. RY*( 4) F 2 0.00022 2.75912 56. RY*( 5) F 2 0.00006 1.83396 57. RY*( 6) F 2 0.00006 1.83396 58. RY*( 7) F 2 0.00004 2.44572 59. RY*( 8) F 2 0.00000 1.87510 60. RY*( 9) F 2 0.00000 2.93506 61. RY*( 10) F 2 0.00000 1.87510 62. RY*( 1) F 3 0.00208 1.73895 63. RY*( 2) F 3 0.00025 1.33564 64. RY*( 3) F 3 0.00025 1.33564 65. RY*( 4) F 3 0.00022 2.75912 66. RY*( 5) F 3 0.00006 1.83396 67. RY*( 6) F 3 0.00006 1.83396 68. RY*( 7) F 3 0.00004 2.44572 69. RY*( 8) F 3 0.00000 1.87510 70. RY*( 9) F 3 0.00000 2.93506 71. RY*( 10) F 3 0.00000 1.87510 72. RY*( 1)Cl 4 0.00244 0.67769 73. RY*( 2)Cl 4 0.00102 0.89529 74. RY*( 3)Cl 4 0.00038 0.48023 75. RY*( 4)Cl 4 0.00035 0.75103 76. RY*( 5)Cl 4 0.00021 0.93342 77. RY*( 6)Cl 4 0.00012 0.92564 78. RY*( 7)Cl 4 0.00006 0.62071 79. RY*( 8)Cl 4 0.00003 0.82635 80. RY*( 9)Cl 4 0.00001 0.63924 81. RY*( 10)Cl 4 0.00000 4.04621 82. RY*( 1)Cl 5 0.00244 0.67769 83. RY*( 2)Cl 5 0.00102 0.89529 84. RY*( 3)Cl 5 0.00038 0.48023 85. RY*( 4)Cl 5 0.00035 0.75103 86. RY*( 5)Cl 5 0.00021 0.93342 87. RY*( 6)Cl 5 0.00012 0.92564 88. RY*( 7)Cl 5 0.00006 0.62071 89. RY*( 8)Cl 5 0.00003 0.82635 90. RY*( 9)Cl 5 0.00001 0.63924 91. RY*( 10)Cl 5 0.00000 4.04621 92. RY*( 1)Cl 6 0.00244 0.67769 93. RY*( 2)Cl 6 0.00102 0.89529 94. RY*( 3)Cl 6 0.00038 0.48023 95. RY*( 4)Cl 6 0.00035 0.75103 96. RY*( 5)Cl 6 0.00021 0.93342 97. RY*( 6)Cl 6 0.00012 0.92564 98. RY*( 7)Cl 6 0.00006 0.62071 99. RY*( 8)Cl 6 0.00003 0.82635 100. RY*( 9)Cl 6 0.00001 0.63924 101. RY*( 10)Cl 6 0.00000 4.04621 102. BD*( 1) P 1 - F 2 0.19370 0.29722 103(g),104(g),105(g),106(g) 47(g),62(v),52(g),50(g) 103. BD*( 1) P 1 - F 3 0.19370 0.29722 102(g),104(g),105(g),106(g) 47(g),52(v),62(g),50(g) 104. BD*( 1) P 1 -Cl 4 0.16173 0.07484 105(g),106(g),102(g),103(g) 44(g),72(g),76(g),48(g) 50(g) 105. BD*( 1) P 1 -Cl 5 0.16173 0.07484 104(g),106(g),102(g),103(g) 43(g),82(g),86(g),44(g) 49(g),50(g) 106. BD*( 1) P 1 -Cl 6 0.16173 0.07484 105(g),104(g),102(g),103(g) 43(g),92(g),96(g),44(g) 49(g),50(g) ------------------------------- Total Lewis 82.94907 ( 98.7489%) Valence non-Lewis 0.87259 ( 1.0388%) Rydberg non-Lewis 0.17834 ( 0.2123%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.005602265 3 9 0.000000000 0.000000000 0.005602265 4 17 0.002496589 0.001441406 0.000000000 5 17 0.000000000 -0.002882812 0.000000000 6 17 -0.002496589 0.001441406 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005602265 RMS 0.002207343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005602265 RMS 0.001952730 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04811 0.07694 0.10540 0.10579 0.18797 Eigenvalues --- 0.25000 0.25000 0.30384 0.30384 0.30384 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-2.18900226D-04 EMin= 4.81081917D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00497062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 -0.00560 0.00000 -0.01222 -0.01222 3.06803 R2 3.08025 -0.00560 0.00000 -0.01222 -0.01222 3.06803 R3 3.85504 0.00288 0.00000 0.00948 0.00948 3.86452 R4 3.85504 0.00288 0.00000 0.00948 0.00948 3.86452 R5 3.85504 0.00288 0.00000 0.00948 0.00948 3.86452 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005602 0.000450 NO RMS Force 0.001953 0.000300 NO Maximum Displacement 0.012219 0.001800 NO RMS Displacement 0.004971 0.001200 NO Predicted change in Energy=-1.095123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.623534 3 9 0 0.000000 0.000000 -1.623534 4 17 0 1.771037 1.022509 0.000000 5 17 0 0.000000 -2.045017 0.000000 6 17 0 -1.771037 1.022509 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.623534 0.000000 3 F 1.623534 3.247068 0.000000 4 Cl 2.045017 2.611122 2.611122 0.000000 5 Cl 2.045017 2.611122 2.611122 3.542074 0.000000 6 Cl 2.045017 2.611122 2.611122 3.542074 3.542074 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.623534 3 9 0 0.000000 0.000000 -1.623534 4 17 0 0.000000 2.045017 0.000000 5 17 0 1.771037 -1.022509 0.000000 6 17 0 -1.771037 -1.022509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5816869 1.5816869 1.1519155 Standard basis: 6-31G(d,p) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 614.7315574860 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.60D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml9418\1styearlab\01581033_molecule2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=20276376. 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. SCF Done: E(RB3LYP) = -1921.69092832 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.002490098 3 9 0.000000000 0.000000000 0.002490098 4 17 0.001201405 0.000693632 0.000000000 5 17 0.000000000 -0.001387263 0.000000000 6 17 -0.001201405 0.000693632 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490098 RMS 0.001004840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490098 RMS 0.000888934 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.10D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1515D-02 Trust test= 1.46D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04811 0.07694 0.10540 0.10579 0.18797 Eigenvalues --- 0.19548 0.25000 0.25000 0.30384 0.30384 Eigenvalues --- 0.38613 0.45828 RFO step: Lambda=-2.13654950D-07 EMin= 4.81081917D-02 Quartic linear search produced a step of 0.83358. Iteration 1 RMS(Cart)= 0.00418364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06803 -0.00249 -0.01019 0.00028 -0.00990 3.05813 R2 3.06803 -0.00249 -0.01019 0.00028 -0.00990 3.05813 R3 3.86452 0.00139 0.00790 0.00039 0.00830 3.87282 R4 3.86452 0.00139 0.00790 0.00039 0.00830 3.87282 R5 3.86452 0.00139 0.00790 0.00039 0.00830 3.87282 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.009902 0.001800 NO RMS Displacement 0.004184 0.001200 NO Predicted change in Energy=-4.253177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.618294 3 9 0 0.000000 0.000000 -1.618294 4 17 0 1.774839 1.024704 0.000000 5 17 0 0.000000 -2.049407 0.000000 6 17 0 -1.774839 1.024704 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.618294 0.000000 3 F 1.618294 3.236588 0.000000 4 Cl 2.049407 2.611311 2.611311 0.000000 5 Cl 2.049407 2.611311 2.611311 3.549677 0.000000 6 Cl 2.049407 2.611311 2.611311 3.549677 3.549677 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.618294 3 9 0 0.000000 0.000000 -1.618294 4 17 0 0.000000 2.049407 0.000000 5 17 0 1.774839 -1.024704 0.000000 6 17 0 -1.774839 -1.024704 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5802163 1.5802163 1.1469859 Standard basis: 6-31G(d,p) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 614.3443038580 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.57D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml9418\1styearlab\01581033_molecule2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=20276376. 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. SCF Done: E(RB3LYP) = -1921.69097043 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000092721 3 9 0.000000000 0.000000000 -0.000092721 4 17 0.000072395 0.000041797 0.000000000 5 17 0.000000000 -0.000083594 0.000000000 6 17 -0.000072395 0.000041797 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092721 RMS 0.000046042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092721 RMS 0.000040732 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.21D-05 DEPred=-4.25D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0192D-02 Trust test= 9.90D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.04811 0.07694 0.10540 0.10579 0.18797 Eigenvalues --- 0.19335 0.25000 0.25000 0.30384 0.30384 Eigenvalues --- 0.39535 0.45828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.34554154D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00292 -0.00292 Iteration 1 RMS(Cart)= 0.00011915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.17D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05813 0.00009 -0.00003 0.00021 0.00018 3.05831 R2 3.05813 0.00009 -0.00003 0.00021 0.00018 3.05831 R3 3.87282 0.00008 0.00002 0.00027 0.00030 3.87311 R4 3.87282 0.00008 0.00002 0.00027 0.00030 3.87311 R5 3.87282 0.00008 0.00002 0.00027 0.00030 3.87311 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-5.360744D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6183 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6183 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.0494 -DE/DX = 0.0001 ! ! R4 R(1,5) 2.0494 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.0494 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 120.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(2,1,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 90.0 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.618294 3 9 0 0.000000 0.000000 -1.618294 4 17 0 1.774839 1.024704 0.000000 5 17 0 0.000000 -2.049407 0.000000 6 17 0 -1.774839 1.024704 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.618294 0.000000 3 F 1.618294 3.236588 0.000000 4 Cl 2.049407 2.611311 2.611311 0.000000 5 Cl 2.049407 2.611311 2.611311 3.549677 0.000000 6 Cl 2.049407 2.611311 2.611311 3.549677 3.549677 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.618294 3 9 0 0.000000 0.000000 -1.618294 4 17 0 0.000000 2.049407 0.000000 5 17 0 1.774839 -1.024704 0.000000 6 17 0 -1.774839 -1.024704 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5802163 1.5802163 1.1469859 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.58394-101.58394-101.58394 -77.34948 -24.72767 Alpha occ. eigenvalues -- -24.72766 -9.50376 -9.50376 -9.50375 -7.26711 Alpha occ. eigenvalues -- -7.26711 -7.26708 -7.25848 -7.25846 -7.25846 Alpha occ. eigenvalues -- -7.25679 -7.25679 -7.25679 -6.78905 -4.95290 Alpha occ. eigenvalues -- -4.95290 -4.95220 -1.24357 -1.22730 -0.90533 Alpha occ. eigenvalues -- -0.87481 -0.87481 -0.66917 -0.56854 -0.53449 Alpha occ. eigenvalues -- -0.53449 -0.47918 -0.47918 -0.44230 -0.40703 Alpha occ. eigenvalues -- -0.40703 -0.38219 -0.38219 -0.36308 -0.35533 Alpha occ. eigenvalues -- -0.34438 -0.34438 Alpha virt. eigenvalues -- -0.09705 -0.02851 -0.02851 0.12197 0.21774 Alpha virt. eigenvalues -- 0.21774 0.23897 0.34408 0.34408 0.35127 Alpha virt. eigenvalues -- 0.38299 0.43529 0.43529 0.44632 0.44632 Alpha virt. eigenvalues -- 0.47494 0.49253 0.49253 0.49883 0.54622 Alpha virt. eigenvalues -- 0.54622 0.63113 0.66411 0.66411 0.78606 Alpha virt. eigenvalues -- 0.80361 0.82431 0.82431 0.82641 0.82641 Alpha virt. eigenvalues -- 0.82698 0.85186 0.88389 0.88389 0.92961 Alpha virt. eigenvalues -- 0.98355 0.98355 1.18166 1.21230 1.21230 Alpha virt. eigenvalues -- 1.27744 1.27744 1.29201 1.29887 1.34793 Alpha virt. eigenvalues -- 1.34793 1.66990 1.80446 1.80446 1.83010 Alpha virt. eigenvalues -- 1.83010 1.86712 1.86712 1.89402 2.06076 Alpha virt. eigenvalues -- 2.06076 2.55028 2.78165 3.53911 3.94393 Alpha virt. eigenvalues -- 4.22595 4.22595 4.27200 4.85565 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -101.58394-101.58394-101.58394 -77.34948 -24.72767 1 1 P 1S 0.00000 0.00000 0.00000 0.99626 0.00000 2 2S -0.00002 0.00000 0.00000 0.01416 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 6 3S 0.00012 0.00000 0.00000 -0.02687 0.00000 7 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00011 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0.00000 0.15573 80 4PY 0.28346 0.00000 0.00000 0.00000 0.21969 81 4PZ 0.00000 0.34698 0.00000 0.00000 0.00000 82 5XX 0.00000 0.00000 -0.00259 0.00000 0.00000 83 5YY 0.00000 0.00000 -0.00326 0.00000 0.00000 84 5ZZ 0.00000 0.00000 -0.00436 0.00000 0.00000 85 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00001 0.00007 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.00001 -0.00005 0.00000 94 3PX 0.00000 0.00000 -0.00117 -0.00456 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00005 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.00066 -0.00491 0.00000 98 4PX 0.00000 0.00000 -0.00491 -0.01603 0.00000 99 4PY 0.00005 0.00000 0.00000 0.00000 0.00028 100 4PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 -0.00007 -0.00010 0.00000 102 5YY 0.00000 0.00000 0.00002 0.00003 0.00000 103 5ZZ 0.00000 0.00000 0.00001 0.00002 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4PZ 0.27961 82 5XX 0.00000 0.00508 83 5YY 0.00000 0.00002 0.00182 84 5ZZ 0.00000 -0.00032 0.00020 0.00179 85 5XY 0.00000 0.00000 0.00000 0.00000 0.00336 86 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00011 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 -0.00007 0.00002 0.00001 0.00000 98 4PX 0.00000 -0.00010 0.00003 0.00002 0.00000 99 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 100 4PZ -0.00078 0.00000 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 5XZ 0.00130 87 5YZ 0.00000 0.00045 88 6 Cl 1S 0.00000 0.00000 2.16084 89 2S 0.00000 0.00000 -0.16528 2.39244 90 2PX 0.00000 0.00000 0.00000 0.00000 2.08906 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00055 -0.15209 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 -0.08549 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.00255 -0.08012 0.00000 98 4PX 0.00000 0.00000 0.00000 0.00000 -0.01091 99 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 0.00006 -0.00506 0.00000 102 5YY 0.00000 0.00000 0.00006 -0.00423 0.00000 103 5ZZ 0.00000 0.00000 0.00006 -0.00346 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 2.11108 92 2PZ 0.00000 2.13205 93 3S 0.00000 0.00000 1.23674 94 3PX 0.00000 0.00000 0.00000 0.82317 95 3PY -0.10430 0.00000 0.00000 0.00000 0.97245 96 3PZ 0.00000 -0.12244 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.44860 0.00000 0.00000 98 4PX 0.00000 0.00000 0.00000 0.21294 0.00000 99 4PY -0.01395 0.00000 0.00000 0.00000 0.28346 100 4PZ 0.00000 -0.01662 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 -0.00195 0.00000 0.00000 102 5YY 0.00000 0.00000 -0.00934 0.00000 0.00000 103 5ZZ 0.00000 0.00000 -0.01709 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 1.11893 97 4S 0.00000 0.29360 98 4PX 0.00000 0.00000 0.15573 99 4PY 0.00000 0.00000 0.00000 0.21969 100 4PZ 0.34698 0.00000 0.00000 0.00000 0.27961 101 5XX 0.00000 -0.00259 0.00000 0.00000 0.00000 102 5YY 0.00000 -0.00326 0.00000 0.00000 0.00000 103 5ZZ 0.00000 -0.00436 0.00000 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5XX 0.00508 102 5YY 0.00002 0.00182 103 5ZZ -0.00032 0.00020 0.00179 104 5XY 0.00000 0.00000 0.00000 0.00336 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00130 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 5YZ 0.00045 Gross orbital populations: 1 1 1 P 1S 1.99857 2 2S 1.98964 3 2PX 1.98922 4 2PY 1.98922 5 2PZ 1.98904 6 3S 1.17154 7 3PX 0.70961 8 3PY 0.70961 9 3PZ 0.57536 10 4S 0.11883 11 4PX 0.16333 12 4PY 0.16333 13 4PZ 0.05568 14 5XX 0.07138 15 5YY 0.07138 16 5ZZ 0.10625 17 5XY 0.07418 18 5XZ 0.06599 19 5YZ 0.06599 20 2 F 1S 1.99303 21 2S 0.95451 22 2PX 1.16790 23 2PY 1.16790 24 2PZ 0.97037 25 3S 0.94750 26 3PX 0.74531 27 3PY 0.74531 28 3PZ 0.57019 29 4XX 0.00939 30 4YY 0.00939 31 4ZZ 0.03977 32 4XY 0.00040 33 4XZ 0.00352 34 4YZ 0.00352 35 3 F 1S 1.99303 36 2S 0.95451 37 2PX 1.16790 38 2PY 1.16790 39 2PZ 0.97037 40 3S 0.94750 41 3PX 0.74531 42 3PY 0.74531 43 3PZ 0.57019 44 4XX 0.00939 45 4YY 0.00939 46 4ZZ 0.03977 47 4XY 0.00040 48 4XZ 0.00352 49 4YZ 0.00352 50 4 Cl 1S 1.99865 51 2S 1.98841 52 2PX 1.99198 53 2PY 1.98870 54 2PZ 1.99263 55 3S 1.47361 56 3PX 1.28697 57 3PY 0.98969 58 3PZ 1.35298 59 4S 0.54277 60 4PX 0.58031 61 4PY 0.30551 62 4PZ 0.61586 63 5XX -0.01971 64 5YY 0.01726 65 5ZZ -0.02374 66 5XY 0.00330 67 5XZ 0.00006 68 5YZ 0.00337 69 5 Cl 1S 1.99865 70 2S 1.98841 71 2PX 1.98952 72 2PY 1.99116 73 2PZ 1.99263 74 3S 1.47361 75 3PX 1.06401 76 3PY 1.21265 77 3PZ 1.35298 78 4S 0.54277 79 4PX 0.37421 80 4PY 0.51161 81 4PZ 0.61586 82 5XX 0.00522 83 5YY -0.01327 84 5ZZ -0.02374 85 5XY 0.00890 86 5XZ 0.00255 87 5YZ 0.00089 88 6 Cl 1S 1.99865 89 2S 1.98841 90 2PX 1.98952 91 2PY 1.99116 92 2PZ 1.99263 93 3S 1.47361 94 3PX 1.06401 95 3PY 1.21265 96 3PZ 1.35298 97 4S 0.54277 98 4PX 0.37421 99 4PY 0.51161 100 4PZ 0.61586 101 5XX 0.00522 102 5YY -0.01327 103 5ZZ -0.02374 104 5XY 0.00890 105 5XZ 0.00255 106 5YZ 0.00089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.803553 0.236517 0.236517 0.267181 0.267181 0.267181 2 F 0.236517 9.219082 0.000409 -0.042666 -0.042666 -0.042666 3 F 0.236517 0.000409 9.219082 -0.042666 -0.042666 -0.042666 4 Cl 0.267181 -0.042666 -0.042666 16.984407 -0.038820 -0.038820 5 Cl 0.267181 -0.042666 -0.042666 -0.038820 16.984407 -0.038820 6 Cl 0.267181 -0.042666 -0.042666 -0.038820 -0.038820 16.984407 Mulliken charges: 1 1 P 0.921871 2 F -0.328011 3 F -0.328011 4 Cl -0.088617 5 Cl -0.088617 6 Cl -0.088617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.921871 2 F -0.328011 3 F -0.328011 4 Cl -0.088617 5 Cl -0.088617 6 Cl -0.088617 Electronic spatial extent (au): = 1066.9785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2099 YY= -58.2099 ZZ= -63.4174 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7359 YY= 1.7359 ZZ= -3.4717 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.6287 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.6287 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.6417 YYYY= -501.6417 ZZZZ= -216.2998 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.2139 XXZZ= -124.8432 YYZZ= -124.8432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.143443038580D+02 E-N=-5.795367221396D+03 KE= 1.915081323797D+03 Symmetry A1 KE= 1.151275765420D+03 Symmetry A2 KE= 5.214270464150D+01 Symmetry B1 KE= 4.963398031342D+02 Symmetry B2 KE= 2.153230506011D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.583945 136.906513 2 (E')--O -101.583944 136.906733 3 (E')--O -101.583944 136.906733 4 (A1')--O -77.349479 106.048166 5 (A2")--O -24.727665 37.075626 6 (A1')--O -24.727665 37.082407 7 (E')--O -9.503758 21.543468 8 (E')--O -9.503758 21.543468 9 (A1')--O -9.503750 21.544344 10 (E')--O -7.267109 20.532558 11 (E')--O -7.267109 20.532558 12 (A1')--O -7.267077 20.538093 13 (A2')--O -7.258476 20.549198 14 (E')--O -7.258463 20.551200 15 (E')--O -7.258463 20.551200 16 (E")--O -7.256788 20.552144 17 (E")--O -7.256788 20.552144 18 (A2")--O -7.256787 20.552086 19 (A1')--O -6.789050 15.708234 20 (E')--O -4.952900 14.726451 21 (E')--O -4.952900 14.726451 22 (A2")--O -4.952197 14.718601 23 (A1')--O -1.243567 3.567499 24 (A2")--O -1.227297 3.751004 25 (A1')--O -0.905328 2.984878 26 (E')--O -0.874807 3.030802 27 (E')--O -0.874807 3.030802 28 (A1')--O -0.669166 3.149985 29 (A2")--O -0.568541 3.059598 30 (E')--O -0.534492 2.453167 31 (E')--O -0.534492 2.453167 32 (E")--O -0.479179 2.777016 33 (E")--O -0.479179 2.777016 34 (A1')--O -0.442303 2.955506 35 (E')--O -0.407026 3.107624 36 (E')--O -0.407026 3.107624 37 (E')--O -0.382194 2.300255 38 (E')--O -0.382194 2.300255 39 (A2")--O -0.363083 2.433258 40 (A2')--O -0.355328 2.468447 41 (E")--O -0.344376 2.742192 42 (E")--O -0.344376 2.742192 43 (A1')--V -0.097052 3.695766 44 (E')--V -0.028508 2.690974 45 (E')--V -0.028508 2.690974 46 (A2")--V 0.121967 2.731456 47 (E')--V 0.217736 1.836046 48 (E')--V 0.217736 1.836046 49 (A1')--V 0.238968 1.826548 50 (E')--V 0.344081 2.327287 51 (E')--V 0.344081 2.327287 52 (A2")--V 0.351273 3.065489 53 (A1')--V 0.382994 2.574872 54 (E')--V 0.435285 2.490435 55 (E')--V 0.435285 2.490435 56 (E")--V 0.446319 3.032556 57 (E")--V 0.446319 3.032556 58 (A2")--V 0.474941 2.788115 59 (E")--V 0.492532 2.132692 60 (E")--V 0.492532 2.132692 61 (A2')--V 0.498832 2.751537 62 (E')--V 0.546219 2.588381 63 (E')--V 0.546219 2.588381 64 (A1')--V 0.631134 2.468032 65 (E')--V 0.664112 2.820189 66 (E')--V 0.664112 2.820189 67 (A1')--V 0.786058 2.786020 68 (A2')--V 0.803606 2.660377 69 (E')--V 0.824306 2.649263 70 (E')--V 0.824306 2.649263 71 (E")--V 0.826413 2.625755 72 (E")--V 0.826413 2.625755 73 (A1")--V 0.826980 2.625010 74 (A1')--V 0.851862 2.874668 75 (E")--V 0.883885 2.649674 76 (E")--V 0.883885 2.649674 77 (A2")--V 0.929612 2.867755 78 (E')--V 0.983553 2.874213 79 (E')--V 0.983553 2.874213 80 (A1')--V 1.181658 3.845491 81 (E')--V 1.212300 3.109547 82 (E')--V 1.212300 3.109547 83 (E")--V 1.277438 4.406009 84 (E")--V 1.277438 4.406009 85 (A2")--V 1.292014 3.964545 86 (A1')--V 1.298869 3.707257 87 (E')--V 1.347928 4.595831 88 (E')--V 1.347928 4.595831 89 (A1')--V 1.669903 3.109887 90 (E")--V 1.804459 2.829831 91 (E")--V 1.804459 2.829831 92 (E')--V 1.830095 3.094650 93 (E')--V 1.830095 3.094650 94 (E')--V 1.867120 3.005315 95 (E')--V 1.867120 3.005315 96 (A2")--V 1.894017 3.471657 97 (E")--V 2.060760 3.369418 98 (E")--V 2.060760 3.369418 99 (A2")--V 2.550285 5.804210 100 (A1')--V 2.781649 6.894814 101 (A1')--V 3.539108 9.366501 102 (A1')--V 3.943929 11.701333 103 (E')--V 4.225950 14.839387 104 (E')--V 4.225950 14.839387 105 (A1')--V 4.272003 14.704536 106 (A2")--V 4.855651 13.755037 Total kinetic energy from orbitals= 1.915081323797D+03 ******************************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: phorphorus 2 optimization Storage needed: 34252 in NPA, 45317 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.67785 2 P 1 S Cor( 2S) 1.99979 -7.38652 3 P 1 S Val( 3S) 1.07143 -0.53674 4 P 1 S Ryd( 4S) 0.00300 0.38206 5 P 1 S Ryd( 5S) 0.00007 3.27474 6 P 1 px Cor( 2p) 1.99997 -4.94897 7 P 1 px Val( 3p) 0.75317 -0.25545 8 P 1 px Ryd( 4p) 0.01776 0.29664 9 P 1 py Cor( 2p) 1.99997 -4.94897 10 P 1 py Val( 3p) 0.75317 -0.25545 11 P 1 py Ryd( 4p) 0.01776 0.29664 12 P 1 pz Cor( 2p) 1.99998 -4.94468 13 P 1 pz Val( 3p) 0.47006 -0.08154 14 P 1 pz Ryd( 4p) 0.01630 0.35450 15 P 1 dxy Ryd( 3d) 0.02771 0.62416 16 P 1 dxz Ryd( 3d) 0.01906 0.57835 17 P 1 dyz Ryd( 3d) 0.01906 0.57835 18 P 1 dx2y2 Ryd( 3d) 0.02771 0.62416 19 P 1 dz2 Ryd( 3d) 0.03553 0.92120 20 F 2 S Cor( 1S) 1.99997 -24.47596 21 F 2 S Val( 2S) 1.90624 -1.34554 22 F 2 S Ryd( 3S) 0.00240 1.59996 23 F 2 S Ryd( 4S) 0.00019 3.80353 24 F 2 px Val( 2p) 1.95045 -0.43989 25 F 2 px Ryd( 3p) 0.00026 1.30201 26 F 2 py Val( 2p) 1.95045 -0.43989 27 F 2 py Ryd( 3p) 0.00026 1.30201 28 F 2 pz Val( 2p) 1.75029 -0.48391 29 F 2 pz Ryd( 3p) 0.00022 2.09865 30 F 2 dxy Ryd( 3d) 0.00005 1.82819 31 F 2 dxz Ryd( 3d) 0.00188 1.90903 32 F 2 dyz Ryd( 3d) 0.00188 1.90903 33 F 2 dx2y2 Ryd( 3d) 0.00005 1.82819 34 F 2 dz2 Ryd( 3d) 0.00269 2.40635 35 F 3 S Cor( 1S) 1.99997 -24.47596 36 F 3 S Val( 2S) 1.90624 -1.34554 37 F 3 S Ryd( 3S) 0.00240 1.59996 38 F 3 S Ryd( 4S) 0.00019 3.80353 39 F 3 px Val( 2p) 1.95045 -0.43989 40 F 3 px Ryd( 3p) 0.00026 1.30201 41 F 3 py Val( 2p) 1.95045 -0.43989 42 F 3 py Ryd( 3p) 0.00026 1.30201 43 F 3 pz Val( 2p) 1.75029 -0.48391 44 F 3 pz Ryd( 3p) 0.00022 2.09865 45 F 3 dxy Ryd( 3d) 0.00005 1.82819 46 F 3 dxz Ryd( 3d) 0.00188 1.90903 47 F 3 dyz Ryd( 3d) 0.00188 1.90903 48 F 3 dx2y2 Ryd( 3d) 0.00005 1.82819 49 F 3 dz2 Ryd( 3d) 0.00269 2.40635 50 Cl 4 S Cor( 1S) 2.00000 -100.42598 51 Cl 4 S Cor( 2S) 1.99972 -10.36804 52 Cl 4 S Val( 3S) 1.89307 -1.06250 53 Cl 4 S Ryd( 4S) 0.00160 0.64231 54 Cl 4 S Ryd( 5S) 0.00002 4.20161 55 Cl 4 px Cor( 2p) 1.99999 -7.25605 56 Cl 4 px Val( 3p) 1.90861 -0.36170 57 Cl 4 px Ryd( 4p) 0.00028 0.48476 58 Cl 4 py Cor( 2p) 1.99991 -7.26387 59 Cl 4 py Val( 3p) 1.43139 -0.36912 60 Cl 4 py Ryd( 4p) 0.00163 0.48895 61 Cl 4 pz Cor( 2p) 1.99998 -7.25440 62 Cl 4 pz Val( 3p) 1.96617 -0.35857 63 Cl 4 pz Ryd( 4p) 0.00055 0.48223 64 Cl 4 dxy Ryd( 3d) 0.00168 0.88651 65 Cl 4 dxz Ryd( 3d) 0.00003 0.82738 66 Cl 4 dyz Ryd( 3d) 0.00169 0.89212 67 Cl 4 dx2y2 Ryd( 3d) 0.00344 0.99341 68 Cl 4 dz2 Ryd( 3d) 0.00154 0.89607 69 Cl 5 S Cor( 1S) 2.00000 -100.42598 70 Cl 5 S Cor( 2S) 1.99972 -10.36804 71 Cl 5 S Val( 3S) 1.89307 -1.06250 72 Cl 5 S Ryd( 4S) 0.00160 0.64231 73 Cl 5 S Ryd( 5S) 0.00002 4.20161 74 Cl 5 px Cor( 2p) 1.99993 -7.26192 75 Cl 5 px Val( 3p) 1.55070 -0.36726 76 Cl 5 px Ryd( 4p) 0.00129 0.48790 77 Cl 5 py Cor( 2p) 1.99997 -7.25801 78 Cl 5 py Val( 3p) 1.78931 -0.36356 79 Cl 5 py Ryd( 4p) 0.00062 0.48581 80 Cl 5 pz Cor( 2p) 1.99998 -7.25440 81 Cl 5 pz Val( 3p) 1.96617 -0.35857 82 Cl 5 pz Ryd( 4p) 0.00055 0.48223 83 Cl 5 dxy Ryd( 3d) 0.00300 0.96668 84 Cl 5 dxz Ryd( 3d) 0.00128 0.87593 85 Cl 5 dyz Ryd( 3d) 0.00045 0.84356 86 Cl 5 dx2y2 Ryd( 3d) 0.00212 0.91323 87 Cl 5 dz2 Ryd( 3d) 0.00154 0.89607 88 Cl 6 S Cor( 1S) 2.00000 -100.42598 89 Cl 6 S Cor( 2S) 1.99972 -10.36804 90 Cl 6 S Val( 3S) 1.89307 -1.06250 91 Cl 6 S Ryd( 4S) 0.00160 0.64231 92 Cl 6 S Ryd( 5S) 0.00002 4.20161 93 Cl 6 px Cor( 2p) 1.99993 -7.26192 94 Cl 6 px Val( 3p) 1.55070 -0.36726 95 Cl 6 px Ryd( 4p) 0.00129 0.48790 96 Cl 6 py Cor( 2p) 1.99997 -7.25801 97 Cl 6 py Val( 3p) 1.78931 -0.36356 98 Cl 6 py Ryd( 4p) 0.00062 0.48581 99 Cl 6 pz Cor( 2p) 1.99998 -7.25440 100 Cl 6 pz Val( 3p) 1.96617 -0.35857 101 Cl 6 pz Ryd( 4p) 0.00055 0.48223 102 Cl 6 dxy Ryd( 3d) 0.00300 0.96668 103 Cl 6 dxz Ryd( 3d) 0.00128 0.87593 104 Cl 6 dyz Ryd( 3d) 0.00045 0.84356 105 Cl 6 dx2y2 Ryd( 3d) 0.00212 0.91323 106 Cl 6 dz2 Ryd( 3d) 0.00154 0.89607 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.76851 9.99971 3.04782 0.18396 13.23149 F 2 -0.56727 1.99997 7.55743 0.00988 9.56727 F 3 -0.56727 1.99997 7.55743 0.00988 9.56727 Cl 4 -0.21132 9.99961 7.19925 0.01247 17.21132 Cl 5 -0.21132 9.99961 7.19925 0.01247 17.21132 Cl 6 -0.21132 9.99961 7.19925 0.01247 17.21132 ======================================================================= * Total * 0.00000 43.99847 39.76042 0.24111 84.00000 Natural Population -------------------------------------------------------- Core 43.99847 ( 99.9965% of 44) Valence 39.76042 ( 99.4010% of 40) Natural Minimal Basis 83.75889 ( 99.7130% of 84) Natural Rydberg Basis 0.24111 ( 0.2870% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.07)3p( 1.98)3d( 0.13)4p( 0.05) F 2 [core]2S( 1.91)2p( 5.65)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.65)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.31)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.31)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.31)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 82.95227 1.04773 22 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 43.99846 ( 99.997% of 44) Valence Lewis 38.95381 ( 97.385% of 40) ================== ============================ Total Lewis 82.95227 ( 98.753% of 84) ----------------------------------------------------- Valence non-Lewis 0.87152 ( 1.038% of 84) Rydberg non-Lewis 0.17621 ( 0.210% of 84) ================== ============================ Total non-Lewis 1.04773 ( 1.247% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92837) BD ( 1) P 1 - F 2 ( 14.33%) 0.3786* P 1 s( 21.22%)p 2.36( 50.00%)d 1.36( 28.78%) 0.0000 0.0000 -0.4588 0.0330 -0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 -0.5365 ( 85.67%) 0.9256* F 2 s( 24.55%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0000 -0.4954 -0.0098 0.0059 0.0000 0.0000 0.0000 0.0000 0.8677 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0385 2. (1.92837) BD ( 1) P 1 - F 3 ( 14.33%) 0.3786* P 1 s( 21.22%)p 2.36( 50.00%)d 1.36( 28.78%) 0.0000 0.0000 0.4588 -0.0330 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 0.5365 ( 85.67%) 0.9256* F 3 s( 24.55%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0000 0.4954 0.0098 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8677 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0385 3. (1.91090) BD ( 1) P 1 -Cl 4 ( 32.52%) 0.5703* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 -0.0001 -0.4393 -0.0243 0.0149 0.0000 0.0000 0.0000 0.0000 -0.8061 -0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1175 0.3735 ( 67.48%) 0.8214*Cl 4 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 -0.3818 0.0118 -0.0030 0.0000 0.0000 0.0000 0.0000 0.9217 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0510 0.0330 4. (1.91090) BD ( 1) P 1 -Cl 5 ( 32.52%) 0.5703* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 0.0001 0.4393 0.0243 -0.0149 0.0000 0.6981 0.0479 0.0000 -0.4030 -0.0277 0.0000 0.0000 0.0000 -0.1018 0.0000 0.0000 0.0588 -0.3735 ( 67.48%) 0.8214*Cl 5 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 0.3818 -0.0118 0.0030 0.0000 -0.7982 0.0244 0.0000 0.4609 -0.0141 0.0000 0.0000 0.0000 -0.0441 0.0000 0.0000 0.0255 -0.0330 5. (1.91090) BD ( 1) P 1 -Cl 6 ( 32.52%) 0.5703* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 0.0001 0.4393 0.0243 -0.0149 0.0000 -0.6981 -0.0479 0.0000 -0.4030 -0.0277 0.0000 0.0000 0.0000 0.1018 0.0000 0.0000 0.0588 -0.3735 ( 67.48%) 0.8214*Cl 6 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 0.3818 -0.0118 0.0030 0.0000 0.7982 -0.0244 0.0000 0.4609 -0.0141 0.0000 0.0000 0.0000 0.0441 0.0000 0.0000 0.0255 -0.0330 6. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99979) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 8. (1.99997) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99997) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99972) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99991) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99972) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99972) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.98016) LP ( 1) F 2 s( 75.45%)p 0.33( 24.54%)d 0.00( 0.01%) -0.0001 0.8686 -0.0084 0.0025 0.0000 0.0000 0.0000 0.0000 0.4953 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0101 29. (1.95231) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0308 0.0000 0.0000 0.0000 30. (1.95231) LP ( 3) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0308 0.0008 0.0000 31. (1.98016) LP ( 1) F 3 s( 75.45%)p 0.33( 24.54%)d 0.00( 0.01%) -0.0001 0.8686 -0.0084 0.0025 0.0000 0.0000 0.0000 0.0000 -0.4953 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0101 32. (1.95231) LP ( 2) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 0.0008 0.0308 0.0000 0.0000 0.0000 33. (1.95231) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 0.0308 0.0008 0.0000 34. (1.98768) LP ( 1)Cl 4 s( 85.39%)p 0.17( 14.61%)d 0.00( 0.00%) 0.0000 -0.0004 0.9241 0.0016 -0.0008 0.0000 0.0000 0.0000 0.0002 0.3821 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0024 35. (1.96707) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0080 0.0000 0.0000 -0.0198 0.0000 0.0000 36. (1.91018) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 0.0000 0.0000 37. (1.98768) LP ( 1)Cl 5 s( 85.39%)p 0.17( 14.61%)d 0.00( 0.00%) 0.0000 -0.0004 0.9241 0.0016 -0.0008 0.0002 0.3309 -0.0057 -0.0001 -0.1911 0.0033 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 -0.0028 0.0024 38. (1.96707) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0080 0.0000 -0.0172 0.0099 0.0000 0.0000 39. (1.91018) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4998 0.0047 0.0000 0.8657 0.0082 0.0000 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0234 0.0000 40. (1.98768) LP ( 1)Cl 6 s( 85.39%)p 0.17( 14.61%)d 0.00( 0.00%) 0.0000 -0.0004 0.9241 0.0016 -0.0008 -0.0002 -0.3309 0.0057 -0.0001 -0.1911 0.0033 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 -0.0028 0.0024 41. (1.96707) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0080 0.0000 0.0172 0.0099 0.0000 0.0000 42. (1.91018) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0047 0.0000 0.8657 0.0082 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0234 0.0000 43. (0.04373) RY*( 1) P 1 s( 0.00%)p 1.00( 40.40%)d 1.48( 59.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1549 -0.6164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7720 0.0000 0.0000 0.0000 0.0000 44. (0.04373) RY*( 2) P 1 s( 0.00%)p 1.00( 40.40%)d 1.48( 59.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1549 -0.6164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7720 0.0000 45. (0.01906) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 46. (0.01906) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 47. (0.01743) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0294 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00530) RY*( 6) P 1 s( 0.00%)p 1.00( 61.68%)d 0.62( 38.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0364 0.7845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6191 0.0000 49. (0.00530) RY*( 7) P 1 s( 0.00%)p 1.00( 61.68%)d 0.62( 38.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0364 0.7845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6191 0.0000 0.0000 0.0000 0.0000 50. (0.00291) RY*( 8) P 1 s( 99.62%)p 0.00( 0.00%)d 0.00( 0.38%) 0.0000 0.0000 -0.0018 0.9976 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0614 51. (0.00000) RY*( 9) P 1 s( 99.80%)p 0.00( 0.00%)d 0.00( 0.20%) 52. (0.00211) RY*( 1) F 2 s( 88.82%)p 0.07( 6.48%)d 0.05( 4.70%) 0.0000 0.0050 0.9363 0.1078 0.0000 0.0000 0.0000 0.0000 0.0011 -0.2546 0.0000 0.0000 0.0000 0.0000 -0.2168 53. (0.00026) RY*( 2) F 2 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9772 0.0000 0.0000 0.0000 0.0000 -0.2123 -0.0001 0.0000 0.0000 0.0000 54. (0.00026) RY*( 3) F 2 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9772 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2123 0.0000 55. (0.00022) RY*( 4) F 2 s( 45.23%)p 0.43( 19.45%)d 0.78( 35.32%) 0.0000 -0.0051 -0.0593 0.6699 0.0000 0.0000 0.0000 0.0000 0.0149 -0.4408 0.0000 0.0000 0.0000 0.0000 0.5943 56. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 2.79%)d34.78( 97.21%) 57. (0.00006) RY*( 6) F 2 s( 0.00%)p 1.00( 2.79%)d34.78( 97.21%) 58. (0.00004) RY*( 7) F 2 s( 36.16%)p 0.12( 4.35%)d 1.65( 59.49%) 59. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 60. (0.00000) RY*( 9) F 2 s( 29.78%)p 2.35( 69.88%)d 0.01( 0.33%) 61. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 62. (0.00211) RY*( 1) F 3 s( 88.82%)p 0.07( 6.48%)d 0.05( 4.70%) 0.0000 0.0050 0.9363 0.1078 0.0000 0.0000 0.0000 0.0000 -0.0011 0.2546 0.0000 0.0000 0.0000 0.0000 -0.2168 63. (0.00026) RY*( 2) F 3 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9772 0.0000 0.0000 0.0000 0.0000 -0.2123 0.0001 0.0000 0.0000 0.0000 64. (0.00026) RY*( 3) F 3 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9772 0.0000 0.0000 0.0000 0.0000 0.0001 -0.2123 0.0000 65. (0.00022) RY*( 4) F 3 s( 45.23%)p 0.43( 19.45%)d 0.78( 35.32%) 0.0000 -0.0051 -0.0593 0.6699 0.0000 0.0000 0.0000 0.0000 -0.0149 0.4408 0.0000 0.0000 0.0000 0.0000 0.5943 66. (0.00006) RY*( 5) F 3 s( 0.00%)p 1.00( 2.79%)d34.78( 97.21%) 67. (0.00006) RY*( 6) F 3 s( 0.00%)p 1.00( 2.79%)d34.78( 97.21%) 68. (0.00004) RY*( 7) F 3 s( 36.16%)p 0.12( 4.35%)d 1.65( 59.49%) 69. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 70. (0.00000) RY*( 9) F 3 s( 29.78%)p 2.35( 69.88%)d 0.01( 0.33%) 71. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 72. (0.00243) RY*( 1)Cl 4 s( 64.83%)p 0.51( 33.29%)d 0.03( 1.89%) 0.0000 0.0000 0.0074 0.8051 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0331 -0.5760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0744 0.1154 73. (0.00099) RY*( 2)Cl 4 s( 0.00%)p 1.00( 11.38%)d 7.79( 88.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.3367 0.0000 0.0000 0.9414 0.0000 0.0000 74. (0.00035) RY*( 3)Cl 4 s( 0.00%)p 1.00( 88.66%)d 0.13( 11.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9416 0.0000 0.0000 0.3368 0.0000 0.0000 75. (0.00033) RY*( 4)Cl 4 s( 0.00%)p 1.00( 17.78%)d 4.62( 82.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.4212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9067 0.0000 0.0000 0.0000 0.0000 76. (0.00021) RY*( 5)Cl 4 s( 11.07%)p 0.89( 9.91%)d 7.14( 79.03%) 0.0000 0.0000 -0.0133 0.3054 0.1313 0.0000 0.0000 0.0000 0.0000 0.0497 0.3108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8890 -0.0008 77. (0.00011) RY*( 6)Cl 4 s( 3.75%)p 3.90( 14.64%)d21.73( 81.60%) 0.0000 0.0000 -0.0102 -0.1315 0.1419 0.0000 0.0000 0.0000 0.0000 0.0267 -0.3817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1552 -0.8899 78. (0.00006) RY*( 7)Cl 4 s( 0.00%)p 1.00( 82.29%)d 0.22( 17.71%) 79. (0.00003) RY*( 8)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00001) RY*( 9)Cl 4 s( 26.96%)p 1.51( 40.62%)d 1.20( 32.42%) 81. (0.00000) RY*(10)Cl 4 s( 93.41%)p 0.02( 1.90%)d 0.05( 4.70%) 82. (0.00243) RY*( 1)Cl 5 s( 64.83%)p 0.51( 33.29%)d 0.03( 1.89%) 0.0000 0.0000 0.0074 0.8051 0.0086 0.0000 -0.0287 -0.4988 0.0000 0.0166 0.2880 0.0000 0.0000 0.0000 0.0644 0.0000 0.0000 -0.0372 0.1154 83. (0.00099) RY*( 2)Cl 5 s( 0.00%)p 1.00( 11.38%)d 7.79( 88.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.3367 0.0000 0.8153 -0.4707 0.0000 0.0000 84. (0.00035) RY*( 3)Cl 5 s( 0.00%)p 1.00( 88.66%)d 0.13( 11.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9416 0.0000 0.2917 -0.1684 0.0000 0.0000 85. (0.00033) RY*( 4)Cl 5 s( 0.00%)p 1.00( 17.78%)d 4.62( 82.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.2106 0.0000 0.0178 0.3647 0.0000 0.0000 0.0000 0.4534 0.0000 0.0000 0.7853 0.0000 86. (0.00021) RY*( 5)Cl 5 s( 11.07%)p 0.89( 9.91%)d 7.14( 79.03%) 0.0000 0.0000 -0.0133 0.3054 0.1313 0.0000 0.0430 0.2692 0.0000 -0.0248 -0.1554 0.0000 0.0000 0.0000 -0.7699 0.0000 0.0000 0.4445 -0.0008 87. (0.00011) RY*( 6)Cl 5 s( 3.75%)p 3.90( 14.64%)d21.73( 81.60%) 0.0000 0.0000 -0.0102 -0.1315 0.1419 0.0000 0.0231 -0.3306 0.0000 -0.0134 0.1909 0.0000 0.0000 0.0000 -0.1344 0.0000 0.0000 0.0776 -0.8899 88. (0.00006) RY*( 7)Cl 5 s( 0.00%)p 1.00( 82.29%)d 0.22( 17.71%) 89. (0.00003) RY*( 8)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 90. (0.00001) RY*( 9)Cl 5 s( 26.96%)p 1.51( 40.62%)d 1.20( 32.42%) 91. (0.00000) RY*(10)Cl 5 s( 93.41%)p 0.02( 1.90%)d 0.05( 4.70%) 92. (0.00243) RY*( 1)Cl 6 s( 64.83%)p 0.51( 33.29%)d 0.03( 1.89%) 0.0000 0.0000 0.0074 0.8051 0.0086 0.0000 0.0287 0.4988 0.0000 0.0166 0.2880 0.0000 0.0000 0.0000 -0.0644 0.0000 0.0000 -0.0372 0.1154 93. (0.00099) RY*( 2)Cl 6 s( 0.00%)p 1.00( 11.38%)d 7.79( 88.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.3367 0.0000 0.8153 0.4707 0.0000 0.0000 94. (0.00035) RY*( 3)Cl 6 s( 0.00%)p 1.00( 88.66%)d 0.13( 11.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9416 0.0000 -0.2917 -0.1684 0.0000 0.0000 95. (0.00033) RY*( 4)Cl 6 s( 0.00%)p 1.00( 17.78%)d 4.62( 82.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.2106 0.0000 0.0178 0.3647 0.0000 0.0000 0.0000 -0.4534 0.0000 0.0000 0.7853 0.0000 96. (0.00021) RY*( 5)Cl 6 s( 11.07%)p 0.89( 9.91%)d 7.14( 79.03%) 0.0000 0.0000 -0.0133 0.3054 0.1313 0.0000 -0.0430 -0.2692 0.0000 -0.0248 -0.1554 0.0000 0.0000 0.0000 0.7699 0.0000 0.0000 0.4445 -0.0008 97. (0.00011) RY*( 6)Cl 6 s( 3.75%)p 3.90( 14.64%)d21.73( 81.60%) 0.0000 0.0000 -0.0102 -0.1315 0.1419 0.0000 -0.0231 0.3306 0.0000 -0.0134 0.1909 0.0000 0.0000 0.0000 0.1344 0.0000 0.0000 0.0776 -0.8899 98. (0.00006) RY*( 7)Cl 6 s( 0.00%)p 1.00( 82.29%)d 0.22( 17.71%) 99. (0.00003) RY*( 8)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 100. (0.00001) RY*( 9)Cl 6 s( 26.96%)p 1.51( 40.62%)d 1.20( 32.42%) 101. (0.00000) RY*(10)Cl 6 s( 93.41%)p 0.02( 1.90%)d 0.05( 4.70%) 102. (0.19200) BD*( 1) P 1 - F 2 ( 85.67%) 0.9256* P 1 s( 21.22%)p 2.36( 50.00%)d 1.36( 28.78%) 0.0000 0.0000 -0.4588 0.0330 -0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 -0.5365 ( 14.33%) -0.3786* F 2 s( 24.55%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0000 -0.4954 -0.0098 0.0059 0.0000 0.0000 0.0000 0.0000 0.8677 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0385 103. (0.19200) BD*( 1) P 1 - F 3 ( 85.67%) 0.9256* P 1 s( 21.22%)p 2.36( 50.00%)d 1.36( 28.78%) 0.0000 0.0000 0.4588 -0.0330 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 0.5365 ( 14.33%) -0.3786* F 3 s( 24.55%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0000 0.4954 0.0098 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8677 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0385 104. (0.16251) BD*( 1) P 1 -Cl 4 ( 67.48%) 0.8214* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 -0.0001 -0.4393 -0.0243 0.0149 0.0000 0.0000 0.0000 0.0000 -0.8061 -0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1175 0.3735 ( 32.52%) -0.5703*Cl 4 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 -0.3818 0.0118 -0.0030 0.0000 0.0000 0.0000 0.0000 0.9217 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0510 0.0330 105. (0.16251) BD*( 1) P 1 -Cl 5 ( 67.48%) 0.8214* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 0.0001 0.4393 0.0243 -0.0149 0.0000 0.6981 0.0479 0.0000 -0.4030 -0.0277 0.0000 0.0000 0.0000 -0.1018 0.0000 0.0000 0.0588 -0.3735 ( 32.52%) -0.5703*Cl 5 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 0.3818 -0.0118 0.0030 0.0000 -0.7982 0.0244 0.0000 0.4609 -0.0141 0.0000 0.0000 0.0000 -0.0441 0.0000 0.0000 0.0255 -0.0330 106. (0.16251) BD*( 1) P 1 -Cl 6 ( 67.48%) 0.8214* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 0.0001 0.4393 0.0243 -0.0149 0.0000 -0.6981 -0.0479 0.0000 -0.4030 -0.0277 0.0000 0.0000 0.0000 0.1018 0.0000 0.0000 0.0588 -0.3735 ( 32.52%) -0.5703*Cl 6 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 0.3818 -0.0118 0.0030 0.0000 0.7982 -0.0244 0.0000 0.4609 -0.0141 0.0000 0.0000 0.0000 0.0441 0.0000 0.0000 0.0255 -0.0330 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 ======================================================================================== 29. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 32. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 33. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 2)Cl 4 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 39. LP ( 3)Cl 5 -- -- 90.0 60.0 -- -- -- -- 41. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 3)Cl 6 -- -- 90.0 120.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 / 47. RY*( 5) P 1 0.73 1.24 0.027 1. BD ( 1) P 1 - F 2 / 52. RY*( 1) F 2 0.57 2.62 0.035 1. BD ( 1) P 1 - F 2 /103. BD*( 1) P 1 - F 3 18.01 1.19 0.135 1. BD ( 1) P 1 - F 2 /104. BD*( 1) P 1 -Cl 4 17.12 0.96 0.117 1. BD ( 1) P 1 - F 2 /105. BD*( 1) P 1 -Cl 5 17.12 0.96 0.117 1. BD ( 1) P 1 - F 2 /106. BD*( 1) P 1 -Cl 6 17.12 0.96 0.117 2. BD ( 1) P 1 - F 3 / 47. RY*( 5) P 1 0.73 1.24 0.027 2. BD ( 1) P 1 - F 3 / 62. RY*( 1) F 3 0.57 2.62 0.035 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 - F 2 18.01 1.19 0.135 2. BD ( 1) P 1 - F 3 /104. BD*( 1) P 1 -Cl 4 17.12 0.96 0.117 2. BD ( 1) P 1 - F 3 /105. BD*( 1) P 1 -Cl 5 17.12 0.96 0.117 2. BD ( 1) P 1 - F 3 /106. BD*( 1) P 1 -Cl 6 17.12 0.96 0.117 3. BD ( 1) P 1 -Cl 4 / 44. RY*( 2) P 1 0.77 1.05 0.026 3. BD ( 1) P 1 -Cl 4 / 52. RY*( 1) F 2 0.82 2.40 0.040 3. BD ( 1) P 1 -Cl 4 / 62. RY*( 1) F 3 0.82 2.40 0.040 3. BD ( 1) P 1 -Cl 4 /102. BD*( 1) P 1 - F 2 43.40 0.97 0.188 3. BD ( 1) P 1 -Cl 4 /103. BD*( 1) P 1 - F 3 43.40 0.97 0.188 3. BD ( 1) P 1 -Cl 4 /104. BD*( 1) P 1 -Cl 4 0.80 0.74 0.022 3. BD ( 1) P 1 -Cl 4 /105. BD*( 1) P 1 -Cl 5 3.57 0.74 0.047 3. BD ( 1) P 1 -Cl 4 /106. BD*( 1) P 1 -Cl 6 3.57 0.74 0.047 4. BD ( 1) P 1 -Cl 5 / 43. RY*( 1) P 1 0.58 1.05 0.022 4. BD ( 1) P 1 -Cl 5 / 52. RY*( 1) F 2 0.82 2.40 0.040 4. BD ( 1) P 1 -Cl 5 / 62. RY*( 1) F 3 0.82 2.40 0.040 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 - F 2 43.40 0.97 0.188 4. BD ( 1) P 1 -Cl 5 /103. BD*( 1) P 1 - F 3 43.40 0.97 0.188 4. BD ( 1) P 1 -Cl 5 /104. BD*( 1) P 1 -Cl 4 3.57 0.74 0.047 4. BD ( 1) P 1 -Cl 5 /105. BD*( 1) P 1 -Cl 5 0.80 0.74 0.022 4. BD ( 1) P 1 -Cl 5 /106. BD*( 1) P 1 -Cl 6 3.57 0.74 0.047 5. BD ( 1) P 1 -Cl 6 / 43. RY*( 1) P 1 0.58 1.05 0.022 5. BD ( 1) P 1 -Cl 6 / 52. RY*( 1) F 2 0.82 2.40 0.040 5. BD ( 1) P 1 -Cl 6 / 62. RY*( 1) F 3 0.82 2.40 0.040 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 - F 2 43.40 0.97 0.188 5. BD ( 1) P 1 -Cl 6 /103. BD*( 1) P 1 - F 3 43.40 0.97 0.188 5. BD ( 1) P 1 -Cl 6 /104. BD*( 1) P 1 -Cl 4 3.57 0.74 0.047 5. BD ( 1) P 1 -Cl 6 /105. BD*( 1) P 1 -Cl 5 3.57 0.74 0.047 5. BD ( 1) P 1 -Cl 6 /106. BD*( 1) P 1 -Cl 6 0.80 0.74 0.022 7. CR ( 2) P 1 /102. BD*( 1) P 1 - F 2 3.03 7.69 0.143 7. CR ( 2) P 1 /103. BD*( 1) P 1 - F 3 3.03 7.69 0.143 11. CR ( 1) F 2 / 47. RY*( 5) P 1 1.68 24.83 0.183 11. CR ( 1) F 2 /103. BD*( 1) P 1 - F 3 2.65 24.78 0.240 12. CR ( 1) F 3 / 47. RY*( 5) P 1 1.68 24.83 0.183 12. CR ( 1) F 3 /102. BD*( 1) P 1 - F 2 2.65 24.78 0.240 14. CR ( 2)Cl 4 / 44. RY*( 2) P 1 2.78 10.75 0.156 14. CR ( 2)Cl 4 / 48. RY*( 6) P 1 0.96 10.88 0.092 14. CR ( 2)Cl 4 /102. BD*( 1) P 1 - F 2 0.52 10.68 0.070 14. CR ( 2)Cl 4 /103. BD*( 1) P 1 - F 3 0.52 10.68 0.070 14. CR ( 2)Cl 4 /105. BD*( 1) P 1 -Cl 5 0.71 10.44 0.080 14. CR ( 2)Cl 4 /106. BD*( 1) P 1 -Cl 6 0.71 10.44 0.080 19. CR ( 2)Cl 5 / 43. RY*( 1) P 1 2.08 10.75 0.135 19. CR ( 2)Cl 5 / 44. RY*( 2) P 1 0.69 10.75 0.078 19. CR ( 2)Cl 5 / 49. RY*( 7) P 1 0.72 10.88 0.079 19. CR ( 2)Cl 5 /102. BD*( 1) P 1 - F 2 0.52 10.68 0.070 19. CR ( 2)Cl 5 /103. BD*( 1) P 1 - F 3 0.52 10.68 0.070 19. CR ( 2)Cl 5 /104. BD*( 1) P 1 -Cl 4 0.71 10.44 0.080 19. CR ( 2)Cl 5 /106. BD*( 1) P 1 -Cl 6 0.71 10.44 0.080 24. CR ( 2)Cl 6 / 43. RY*( 1) P 1 2.08 10.75 0.135 24. CR ( 2)Cl 6 / 44. RY*( 2) P 1 0.69 10.75 0.078 24. CR ( 2)Cl 6 / 49. RY*( 7) P 1 0.72 10.88 0.079 24. CR ( 2)Cl 6 /102. BD*( 1) P 1 - F 2 0.52 10.68 0.070 24. CR ( 2)Cl 6 /103. BD*( 1) P 1 - F 3 0.52 10.68 0.070 24. CR ( 2)Cl 6 /104. BD*( 1) P 1 -Cl 4 0.71 10.44 0.080 24. CR ( 2)Cl 6 /105. BD*( 1) P 1 -Cl 5 0.71 10.44 0.080 28. LP ( 1) F 2 / 47. RY*( 5) P 1 6.79 1.46 0.089 28. LP ( 1) F 2 / 50. RY*( 8) P 1 0.96 1.49 0.034 28. LP ( 1) F 2 /103. BD*( 1) P 1 - F 3 9.57 1.41 0.109 29. LP ( 2) F 2 / 43. RY*( 1) P 1 0.76 0.82 0.022 29. LP ( 2) F 2 / 46. RY*( 4) P 1 4.63 1.02 0.062 29. LP ( 2) F 2 /105. BD*( 1) P 1 -Cl 5 4.27 0.51 0.043 29. LP ( 2) F 2 /106. BD*( 1) P 1 -Cl 6 4.27 0.51 0.043 30. LP ( 3) F 2 / 44. RY*( 2) P 1 0.76 0.82 0.022 30. LP ( 3) F 2 / 45. RY*( 3) P 1 4.63 1.02 0.062 30. LP ( 3) F 2 /104. BD*( 1) P 1 -Cl 4 5.70 0.51 0.050 30. LP ( 3) F 2 /105. BD*( 1) P 1 -Cl 5 1.42 0.51 0.025 30. LP ( 3) F 2 /106. BD*( 1) P 1 -Cl 6 1.42 0.51 0.025 31. LP ( 1) F 3 / 47. RY*( 5) P 1 6.79 1.46 0.089 31. LP ( 1) F 3 / 50. RY*( 8) P 1 0.96 1.49 0.034 31. LP ( 1) F 3 /102. BD*( 1) P 1 - F 2 9.57 1.41 0.109 32. LP ( 2) F 3 / 43. RY*( 1) P 1 0.76 0.82 0.022 32. LP ( 2) F 3 / 46. RY*( 4) P 1 4.63 1.02 0.062 32. LP ( 2) F 3 /105. BD*( 1) P 1 -Cl 5 4.27 0.51 0.043 32. LP ( 2) F 3 /106. BD*( 1) P 1 -Cl 6 4.27 0.51 0.043 33. LP ( 3) F 3 / 44. RY*( 2) P 1 0.76 0.82 0.022 33. LP ( 3) F 3 / 45. RY*( 3) P 1 4.63 1.02 0.062 33. LP ( 3) F 3 /104. BD*( 1) P 1 -Cl 4 5.70 0.51 0.050 33. LP ( 3) F 3 /105. BD*( 1) P 1 -Cl 5 1.42 0.51 0.025 33. LP ( 3) F 3 /106. BD*( 1) P 1 -Cl 6 1.42 0.51 0.025 34. LP ( 1)Cl 4 / 44. RY*( 2) P 1 2.76 1.35 0.055 34. LP ( 1)Cl 4 / 48. RY*( 6) P 1 2.62 1.49 0.056 34. LP ( 1)Cl 4 /102. BD*( 1) P 1 - F 2 0.84 1.28 0.031 34. LP ( 1)Cl 4 /103. BD*( 1) P 1 - F 3 0.84 1.28 0.031 34. LP ( 1)Cl 4 /105. BD*( 1) P 1 -Cl 5 1.65 1.05 0.039 34. LP ( 1)Cl 4 /106. BD*( 1) P 1 -Cl 6 1.65 1.05 0.039 35. LP ( 2)Cl 4 / 45. RY*( 3) P 1 2.01 0.94 0.039 35. LP ( 2)Cl 4 /102. BD*( 1) P 1 - F 2 3.80 0.66 0.047 35. LP ( 2)Cl 4 /103. BD*( 1) P 1 - F 3 3.80 0.66 0.047 36. LP ( 3)Cl 4 / 43. RY*( 1) P 1 4.52 0.74 0.052 36. LP ( 3)Cl 4 /105. BD*( 1) P 1 -Cl 5 5.70 0.43 0.045 36. LP ( 3)Cl 4 /106. BD*( 1) P 1 -Cl 6 5.70 0.43 0.045 37. LP ( 1)Cl 5 / 43. RY*( 1) P 1 2.07 1.35 0.048 37. LP ( 1)Cl 5 / 44. RY*( 2) P 1 0.69 1.35 0.027 37. LP ( 1)Cl 5 / 48. RY*( 6) P 1 0.65 1.49 0.028 37. LP ( 1)Cl 5 / 49. RY*( 7) P 1 1.96 1.49 0.048 37. LP ( 1)Cl 5 /102. BD*( 1) P 1 - F 2 0.84 1.28 0.031 37. LP ( 1)Cl 5 /103. BD*( 1) P 1 - F 3 0.84 1.28 0.031 37. LP ( 1)Cl 5 /104. BD*( 1) P 1 -Cl 4 1.65 1.05 0.039 37. LP ( 1)Cl 5 /106. BD*( 1) P 1 -Cl 6 1.65 1.05 0.039 38. LP ( 2)Cl 5 / 45. RY*( 3) P 1 0.50 0.94 0.019 38. LP ( 2)Cl 5 / 46. RY*( 4) P 1 1.51 0.94 0.034 38. LP ( 2)Cl 5 /102. BD*( 1) P 1 - F 2 3.80 0.66 0.047 38. LP ( 2)Cl 5 /103. BD*( 1) P 1 - F 3 3.80 0.66 0.047 39. LP ( 3)Cl 5 / 43. RY*( 1) P 1 1.13 0.74 0.026 39. LP ( 3)Cl 5 / 44. RY*( 2) P 1 3.39 0.74 0.045 39. LP ( 3)Cl 5 /104. BD*( 1) P 1 -Cl 4 5.70 0.43 0.045 39. LP ( 3)Cl 5 /106. BD*( 1) P 1 -Cl 6 5.70 0.43 0.045 40. LP ( 1)Cl 6 / 43. RY*( 1) P 1 2.07 1.35 0.048 40. LP ( 1)Cl 6 / 44. RY*( 2) P 1 0.69 1.35 0.027 40. LP ( 1)Cl 6 / 48. RY*( 6) P 1 0.65 1.49 0.028 40. LP ( 1)Cl 6 / 49. RY*( 7) P 1 1.96 1.49 0.048 40. LP ( 1)Cl 6 /102. BD*( 1) P 1 - F 2 0.84 1.28 0.031 40. LP ( 1)Cl 6 /103. BD*( 1) P 1 - F 3 0.84 1.28 0.031 40. LP ( 1)Cl 6 /104. BD*( 1) P 1 -Cl 4 1.65 1.05 0.039 40. LP ( 1)Cl 6 /105. BD*( 1) P 1 -Cl 5 1.65 1.05 0.039 41. LP ( 2)Cl 6 / 45. RY*( 3) P 1 0.50 0.94 0.019 41. LP ( 2)Cl 6 / 46. RY*( 4) P 1 1.51 0.94 0.034 41. LP ( 2)Cl 6 /102. BD*( 1) P 1 - F 2 3.80 0.66 0.047 41. LP ( 2)Cl 6 /103. BD*( 1) P 1 - F 3 3.80 0.66 0.047 42. LP ( 3)Cl 6 / 43. RY*( 1) P 1 1.13 0.74 0.026 42. LP ( 3)Cl 6 / 44. RY*( 2) P 1 3.39 0.74 0.045 42. LP ( 3)Cl 6 /104. BD*( 1) P 1 -Cl 4 5.70 0.43 0.045 42. LP ( 3)Cl 6 /105. BD*( 1) P 1 -Cl 5 5.70 0.43 0.045 102. BD*( 1) P 1 - F 2 / 47. RY*( 5) P 1 6.50 0.04 0.047 102. BD*( 1) P 1 - F 2 / 50. RY*( 8) P 1 0.99 0.07 0.025 102. BD*( 1) P 1 - F 2 / 52. RY*( 1) F 2 0.82 1.43 0.098 102. BD*( 1) P 1 - F 2 / 62. RY*( 1) F 3 1.09 1.43 0.113 103. BD*( 1) P 1 - F 3 / 47. RY*( 5) P 1 6.50 0.04 0.047 103. BD*( 1) P 1 - F 3 / 50. RY*( 8) P 1 0.99 0.07 0.025 103. BD*( 1) P 1 - F 3 / 52. RY*( 1) F 2 1.09 1.43 0.113 103. BD*( 1) P 1 - F 3 / 62. RY*( 1) F 3 0.82 1.43 0.098 104. BD*( 1) P 1 -Cl 4 / 44. RY*( 2) P 1 5.86 0.31 0.118 104. BD*( 1) P 1 -Cl 4 / 48. RY*( 6) P 1 1.28 0.44 0.073 104. BD*( 1) P 1 -Cl 4 / 50. RY*( 8) P 1 0.62 0.31 0.043 104. BD*( 1) P 1 -Cl 4 / 72. RY*( 1)Cl 4 3.10 0.60 0.134 104. BD*( 1) P 1 -Cl 4 / 76. RY*( 5)Cl 4 1.81 0.86 0.123 104. BD*( 1) P 1 -Cl 4 /102. BD*( 1) P 1 - F 2 26.21 0.23 0.166 104. BD*( 1) P 1 -Cl 4 /103. BD*( 1) P 1 - F 3 26.21 0.23 0.166 105. BD*( 1) P 1 -Cl 5 / 43. RY*( 1) P 1 4.40 0.31 0.102 105. BD*( 1) P 1 -Cl 5 / 44. RY*( 2) P 1 1.47 0.31 0.059 105. BD*( 1) P 1 -Cl 5 / 49. RY*( 7) P 1 0.96 0.44 0.064 105. BD*( 1) P 1 -Cl 5 / 50. RY*( 8) P 1 0.62 0.31 0.043 105. BD*( 1) P 1 -Cl 5 / 82. RY*( 1)Cl 5 3.10 0.60 0.134 105. BD*( 1) P 1 -Cl 5 / 86. RY*( 5)Cl 5 1.81 0.86 0.123 105. BD*( 1) P 1 -Cl 5 /102. BD*( 1) P 1 - F 2 26.21 0.23 0.166 105. BD*( 1) P 1 -Cl 5 /103. BD*( 1) P 1 - F 3 26.21 0.23 0.166 106. BD*( 1) P 1 -Cl 6 / 43. RY*( 1) P 1 4.40 0.31 0.102 106. BD*( 1) P 1 -Cl 6 / 44. RY*( 2) P 1 1.47 0.31 0.059 106. BD*( 1) P 1 -Cl 6 / 49. RY*( 7) P 1 0.96 0.44 0.064 106. BD*( 1) P 1 -Cl 6 / 50. RY*( 8) P 1 0.62 0.31 0.043 106. BD*( 1) P 1 -Cl 6 / 92. RY*( 1)Cl 6 3.10 0.60 0.134 106. BD*( 1) P 1 -Cl 6 / 96. RY*( 5)Cl 6 1.81 0.86 0.123 106. BD*( 1) P 1 -Cl 6 /102. BD*( 1) P 1 - F 2 26.21 0.23 0.166 106. BD*( 1) P 1 -Cl 6 /103. BD*( 1) P 1 - F 3 26.21 0.23 0.166 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2PCl3) 1. BD ( 1) P 1 - F 2 1.92837 -0.88698 103(g),104(g),105(g),106(g) 47(g),52(g) 2. BD ( 1) P 1 - F 3 1.92837 -0.88698 102(g),104(g),105(g),106(g) 47(g),62(g) 3. BD ( 1) P 1 -Cl 4 1.91090 -0.66649 102(g),103(g),105(g),106(g) 52(v),62(v),104(g),44(g) 4. BD ( 1) P 1 -Cl 5 1.91090 -0.66649 102(g),103(g),104(g),106(g) 52(v),62(v),105(g),43(g) 5. BD ( 1) P 1 -Cl 6 1.91090 -0.66649 102(g),103(g),104(g),105(g) 52(v),62(v),106(g),43(g) 6. CR ( 1) P 1 2.00000 -76.67785 7. CR ( 2) P 1 1.99979 -7.38634 102(g),103(g),104(g),105(g) 106(g) 8. CR ( 3) P 1 1.99997 -4.94897 9. CR ( 4) P 1 1.99997 -4.94897 10. CR ( 5) P 1 1.99998 -4.94468 11. CR ( 1) F 2 1.99997 -24.47643 103(v),47(v) 12. CR ( 1) F 3 1.99997 -24.47643 102(v),47(v) 13. CR ( 1)Cl 4 2.00000 -100.42599 14. CR ( 2)Cl 4 1.99972 -10.36915 44(v),48(v),105(v),106(v) 102(v),103(v) 15. CR ( 3)Cl 4 1.99999 -7.25606 16. CR ( 4)Cl 4 1.99991 -7.26384 17. CR ( 5)Cl 4 1.99998 -7.25443 18. CR ( 1)Cl 5 2.00000 -100.42599 19. CR ( 2)Cl 5 1.99972 -10.36915 43(v),104(v),106(v),49(v) 44(v),102(v),103(v) 20. CR ( 3)Cl 5 1.99993 -7.26190 21. CR ( 4)Cl 5 1.99997 -7.25800 22. CR ( 5)Cl 5 1.99998 -7.25443 23. CR ( 1)Cl 6 2.00000 -100.42599 24. CR ( 2)Cl 6 1.99972 -10.36915 43(v),104(v),105(v),49(v) 44(v),102(v),103(v) 25. CR ( 3)Cl 6 1.99993 -7.26190 26. CR ( 4)Cl 6 1.99997 -7.25800 27. CR ( 5)Cl 6 1.99998 -7.25443 28. LP ( 1) F 2 1.98016 -1.10629 103(v),47(v),50(v) 29. LP ( 2) F 2 1.95231 -0.44142 46(v),105(v),106(v),43(v) 30. LP ( 3) F 2 1.95231 -0.44142 104(v),45(v),105(v),106(v) 44(v) 31. LP ( 1) F 3 1.98016 -1.10629 102(v),47(v),50(v) 32. LP ( 2) F 3 1.95231 -0.44142 46(v),105(v),106(v),43(v) 33. LP ( 3) F 3 1.95231 -0.44142 104(v),45(v),105(v),106(v) 44(v) 34. LP ( 1)Cl 4 1.98768 -0.97567 44(v),48(v),105(v),106(v) 102(v),103(v) 35. LP ( 2)Cl 4 1.96707 -0.35876 102(v),103(v),45(v) 36. LP ( 3)Cl 4 1.91018 -0.36184 105(v),106(v),43(v) 37. LP ( 1)Cl 5 1.98768 -0.97567 43(v),49(v),104(v),106(v) 102(v),103(v),44(v),48(v) 38. LP ( 2)Cl 5 1.96707 -0.35876 102(v),103(v),46(v) 39. LP ( 3)Cl 5 1.91018 -0.36184 104(v),106(v),44(v),43(v) 40. LP ( 1)Cl 6 1.98768 -0.97567 43(v),49(v),104(v),105(v) 102(v),103(v),44(v),48(v) 41. LP ( 2)Cl 6 1.96707 -0.35876 102(v),103(v),46(v) 42. LP ( 3)Cl 6 1.91018 -0.36184 104(v),105(v),44(v),43(v) 43. RY*( 1) P 1 0.04373 0.37895 44. RY*( 2) P 1 0.04373 0.37895 45. RY*( 3) P 1 0.01906 0.57835 46. RY*( 4) P 1 0.01906 0.57835 47. RY*( 5) P 1 0.01743 0.35041 48. RY*( 6) P 1 0.00530 0.51286 49. RY*( 7) P 1 0.00530 0.51286 50. RY*( 8) P 1 0.00291 0.38067 51. RY*( 9) P 1 0.00000 3.28305 52. RY*( 1) F 2 0.00211 1.73389 53. RY*( 2) F 2 0.00026 1.33107 54. RY*( 3) F 2 0.00026 1.33107 55. RY*( 4) F 2 0.00022 2.78779 56. RY*( 5) F 2 0.00006 1.83249 57. RY*( 6) F 2 0.00006 1.83249 58. RY*( 7) F 2 0.00004 2.49652 59. RY*( 8) F 2 0.00000 1.87721 60. RY*( 9) F 2 0.00000 2.89417 61. RY*( 10) F 2 0.00000 1.87721 62. RY*( 1) F 3 0.00211 1.73389 63. RY*( 2) F 3 0.00026 1.33107 64. RY*( 3) F 3 0.00026 1.33107 65. RY*( 4) F 3 0.00022 2.78779 66. RY*( 5) F 3 0.00006 1.83249 67. RY*( 6) F 3 0.00006 1.83249 68. RY*( 7) F 3 0.00004 2.49652 69. RY*( 8) F 3 0.00000 1.87721 70. RY*( 9) F 3 0.00000 2.89417 71. RY*( 10) F 3 0.00000 1.87721 72. RY*( 1)Cl 4 0.00243 0.67353 73. RY*( 2)Cl 4 0.00099 0.89453 74. RY*( 3)Cl 4 0.00035 0.48003 75. RY*( 4)Cl 4 0.00033 0.75596 76. RY*( 5)Cl 4 0.00021 0.93091 77. RY*( 6)Cl 4 0.00011 0.91688 78. RY*( 7)Cl 4 0.00006 0.61545 79. RY*( 8)Cl 4 0.00003 0.82738 80. RY*( 9)Cl 4 0.00001 0.64368 81. RY*( 10)Cl 4 0.00000 4.04982 82. RY*( 1)Cl 5 0.00243 0.67353 83. RY*( 2)Cl 5 0.00099 0.89453 84. RY*( 3)Cl 5 0.00035 0.48003 85. RY*( 4)Cl 5 0.00033 0.75596 86. RY*( 5)Cl 5 0.00021 0.93091 87. RY*( 6)Cl 5 0.00011 0.91688 88. RY*( 7)Cl 5 0.00006 0.61545 89. RY*( 8)Cl 5 0.00003 0.82738 90. RY*( 9)Cl 5 0.00001 0.64368 91. RY*( 10)Cl 5 0.00000 4.04982 92. RY*( 1)Cl 6 0.00243 0.67353 93. RY*( 2)Cl 6 0.00099 0.89453 94. RY*( 3)Cl 6 0.00035 0.48003 95. RY*( 4)Cl 6 0.00033 0.75596 96. RY*( 5)Cl 6 0.00021 0.93091 97. RY*( 6)Cl 6 0.00011 0.91688 98. RY*( 7)Cl 6 0.00006 0.61545 99. RY*( 8)Cl 6 0.00003 0.82738 100. RY*( 9)Cl 6 0.00001 0.64368 101. RY*( 10)Cl 6 0.00000 4.04982 102. BD*( 1) P 1 - F 2 0.19200 0.30602 103(g),104(g),105(g),106(g) 47(g),62(v),50(g),52(g) 103. BD*( 1) P 1 - F 3 0.19200 0.30602 102(g),104(g),105(g),106(g) 47(g),52(v),50(g),62(g) 104. BD*( 1) P 1 -Cl 4 0.16251 0.07108 105(g),106(g),102(g),103(g) 44(g),72(g),76(g),48(g) 50(g) 105. BD*( 1) P 1 -Cl 5 0.16251 0.07108 104(g),106(g),102(g),103(g) 43(g),82(g),86(g),44(g) 49(g),50(g) 106. BD*( 1) P 1 -Cl 6 0.16251 0.07108 105(g),104(g),102(g),103(g) 43(g),92(g),96(g),44(g) 49(g),50(g) ------------------------------- Total Lewis 82.95227 ( 98.7527%) Valence non-Lewis 0.87152 ( 1.0375%) Rydberg non-Lewis 0.17621 ( 0.2098%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-018|FOpt|RB3LYP|6-31G(d,p)|Cl3F2P1|ML94 18|07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(full,nbo)||phorphorus 2 optimization||0,1|P,0., 0.,0.|F,0.,0.,1.6182941991|F,0.,0.,-1.6182941991|Cl,1.7748386284,1.024 7035577,0.|Cl,-0.0000000019,-2.0494071187,0.|Cl,-1.7748386265,1.024703 561,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-1921.6909704|RMSD=6.6 57e-009|RMSF=4.604e-005|Dipole=0.,0.,0.|Quadrupole=1.2905626,1.2905626 ,-2.5811252,0.,0.,0.|PG=D03H [O(P1),C3(F1.F1),3C2(Cl1)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 11:51:49 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml9418\1styearlab\01581033_molecule2.chk" ------------------------- phorphorus 2 optimization ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0. F,0,0.,0.,1.6182941991 F,0,0.,0.,-1.6182941991 Cl,0,1.7748386284,1.0247035577,0. Cl,0,-0.0000000019,-2.0494071187,0. Cl,0,-1.7748386265,1.024703561,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6183 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6183 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0494 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0494 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0494 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 120.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(2,1,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(2,1,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,6,4) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) 90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.618294 3 9 0 0.000000 0.000000 -1.618294 4 17 0 1.774839 1.024704 0.000000 5 17 0 0.000000 -2.049407 0.000000 6 17 0 -1.774839 1.024704 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.618294 0.000000 3 F 1.618294 3.236588 0.000000 4 Cl 2.049407 2.611311 2.611311 0.000000 5 Cl 2.049407 2.611311 2.611311 3.549677 0.000000 6 Cl 2.049407 2.611311 2.611311 3.549677 3.549677 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.618294 3 9 0 0.000000 0.000000 -1.618294 4 17 0 0.000000 2.049407 0.000000 5 17 0 1.774839 -1.024704 0.000000 6 17 0 -1.774839 -1.024704 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5802163 1.5802163 1.1469859 Standard basis: 6-31G(d,p) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 614.3443038580 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.57D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml9418\1styearlab\01581033_molecule2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") Keep R1 ints in memory in symmetry-blocked form, NReq=20276376. 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. SCF Done: E(RB3LYP) = -1921.69097043 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 106 NOA= 42 NOB= 42 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=20225353. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.24D-14 8.33D-09 XBig12= 4.96D+01 3.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.24D-14 8.33D-09 XBig12= 6.11D+00 6.59D-01. 12 vectors produced by pass 2 Test12= 2.24D-14 8.33D-09 XBig12= 2.82D-01 1.41D-01. 12 vectors produced by pass 3 Test12= 2.24D-14 8.33D-09 XBig12= 1.03D-02 2.70D-02. 12 vectors produced by pass 4 Test12= 2.24D-14 8.33D-09 XBig12= 2.51D-04 5.30D-03. 12 vectors produced by pass 5 Test12= 2.24D-14 8.33D-09 XBig12= 1.41D-06 3.67D-04. 12 vectors produced by pass 6 Test12= 2.24D-14 8.33D-09 XBig12= 3.40D-09 1.68D-05. 5 vectors produced by pass 7 Test12= 2.24D-14 8.33D-09 XBig12= 6.89D-12 9.62D-07. 2 vectors produced by pass 8 Test12= 2.24D-14 8.33D-09 XBig12= 1.16D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 91 with 12 vectors. Isotropic polarizability for W= 0.000000 51.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.58394-101.58394-101.58394 -77.34948 -24.72767 Alpha occ. eigenvalues -- -24.72766 -9.50376 -9.50376 -9.50375 -7.26711 Alpha occ. eigenvalues -- -7.26711 -7.26708 -7.25848 -7.25846 -7.25846 Alpha occ. eigenvalues -- -7.25679 -7.25679 -7.25679 -6.78905 -4.95290 Alpha occ. eigenvalues -- -4.95290 -4.95220 -1.24357 -1.22730 -0.90533 Alpha occ. eigenvalues -- -0.87481 -0.87481 -0.66917 -0.56854 -0.53449 Alpha occ. eigenvalues -- -0.53449 -0.47918 -0.47918 -0.44230 -0.40703 Alpha occ. eigenvalues -- -0.40703 -0.38219 -0.38219 -0.36308 -0.35533 Alpha occ. eigenvalues -- -0.34438 -0.34438 Alpha virt. eigenvalues -- -0.09705 -0.02851 -0.02851 0.12197 0.21774 Alpha virt. eigenvalues -- 0.21774 0.23897 0.34408 0.34408 0.35127 Alpha virt. eigenvalues -- 0.38299 0.43529 0.43529 0.44632 0.44632 Alpha virt. eigenvalues -- 0.47494 0.49253 0.49253 0.49883 0.54622 Alpha virt. eigenvalues -- 0.54622 0.63113 0.66411 0.66411 0.78606 Alpha virt. eigenvalues -- 0.80361 0.82431 0.82431 0.82641 0.82641 Alpha virt. eigenvalues -- 0.82698 0.85186 0.88389 0.88389 0.92961 Alpha virt. eigenvalues -- 0.98355 0.98355 1.18166 1.21230 1.21230 Alpha virt. eigenvalues -- 1.27744 1.27744 1.29201 1.29887 1.34793 Alpha virt. eigenvalues -- 1.34793 1.66990 1.80446 1.80446 1.83009 Alpha virt. eigenvalues -- 1.83009 1.86712 1.86712 1.89402 2.06076 Alpha virt. eigenvalues -- 2.06076 2.55028 2.78165 3.53911 3.94393 Alpha virt. eigenvalues -- 4.22595 4.22595 4.27200 4.85565 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A2")--O Eigenvalues -- -101.58394-101.58394-101.58394 -77.34948 -24.72767 1 1 P 1S 0.00000 0.00000 0.00000 0.99626 0.00000 2 2S -0.00002 0.00000 0.00000 0.01416 0.00000 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 6 3S 0.00012 0.00000 0.00000 -0.02687 0.00000 7 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 8 3PY 0.00000 0.00011 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 10 4S -0.00032 0.00000 0.00000 0.00389 0.00000 11 4PX 0.00000 0.00000 -0.00017 0.00000 0.00000 12 4PY 0.00000 -0.00017 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00255 14 5XX 0.00003 -0.00005 0.00000 0.00940 0.00000 15 5YY 0.00003 0.00005 0.00000 0.00940 0.00000 16 5ZZ -0.00011 0.00000 0.00000 0.00947 0.00000 17 5XY 0.00000 0.00000 -0.00005 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00002 0.00000 0.00000 0.00004 0.70198 21 2S -0.00008 0.00000 0.00000 0.00019 0.01295 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00002 0.00000 0.00000 0.00008 -0.00041 25 3S 0.00024 0.00000 0.00000 -0.00031 0.01389 26 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 27 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 28 3PZ -0.00007 0.00000 0.00000 -0.00018 -0.00005 29 4XX -0.00008 0.00000 0.00000 0.00020 -0.00638 30 4YY -0.00008 0.00000 0.00000 0.00020 -0.00638 31 4ZZ -0.00005 0.00000 0.00000 -0.00010 -0.00649 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S -0.00002 0.00000 0.00000 0.00004 -0.70198 36 2S -0.00008 0.00000 0.00000 0.00019 -0.01295 37 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 39 2PZ -0.00002 0.00000 0.00000 -0.00008 -0.00041 40 3S 0.00024 0.00000 0.00000 -0.00031 -0.01389 41 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 42 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 43 3PZ 0.00007 0.00000 0.00000 0.00018 -0.00005 44 4XX -0.00008 0.00000 0.00000 0.00020 0.00638 45 4YY -0.00008 0.00000 0.00000 0.00020 0.00638 46 4ZZ -0.00005 0.00000 0.00000 -0.00010 0.00649 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 Cl 1S 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0.00000 0.00000 101 5XX 0.00000 0.00000 -0.00007 -0.00010 0.00000 102 5YY 0.00000 0.00000 0.00002 0.00003 0.00000 103 5ZZ 0.00000 0.00000 0.00001 0.00002 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4PZ 0.27961 82 5XX 0.00000 0.00508 83 5YY 0.00000 0.00002 0.00182 84 5ZZ 0.00000 -0.00032 0.00020 0.00179 85 5XY 0.00000 0.00000 0.00000 0.00000 0.00336 86 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00011 0.00000 0.00000 0.00000 0.00000 97 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0.00000 0.00000 0.00000 -0.01091 99 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 0.00006 -0.00506 0.00000 102 5YY 0.00000 0.00000 0.00006 -0.00423 0.00000 103 5ZZ 0.00000 0.00000 0.00006 -0.00346 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 2.11108 92 2PZ 0.00000 2.13205 93 3S 0.00000 0.00000 1.23674 94 3PX 0.00000 0.00000 0.00000 0.82317 95 3PY -0.10430 0.00000 0.00000 0.00000 0.97245 96 3PZ 0.00000 -0.12244 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.44860 0.00000 0.00000 98 4PX 0.00000 0.00000 0.00000 0.21294 0.00000 99 4PY -0.01395 0.00000 0.00000 0.00000 0.28346 100 4PZ 0.00000 -0.01662 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 -0.00195 0.00000 0.00000 102 5YY 0.00000 0.00000 -0.00934 0.00000 0.00000 103 5ZZ 0.00000 0.00000 -0.01709 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 1.11893 97 4S 0.00000 0.29360 98 4PX 0.00000 0.00000 0.15573 99 4PY 0.00000 0.00000 0.00000 0.21969 100 4PZ 0.34698 0.00000 0.00000 0.00000 0.27961 101 5XX 0.00000 -0.00259 0.00000 0.00000 0.00000 102 5YY 0.00000 -0.00326 0.00000 0.00000 0.00000 103 5ZZ 0.00000 -0.00436 0.00000 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5XX 0.00508 102 5YY 0.00002 0.00182 103 5ZZ -0.00032 0.00020 0.00179 104 5XY 0.00000 0.00000 0.00000 0.00336 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00130 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 5YZ 0.00045 Gross orbital populations: 1 1 1 P 1S 1.99857 2 2S 1.98964 3 2PX 1.98922 4 2PY 1.98922 5 2PZ 1.98904 6 3S 1.17154 7 3PX 0.70961 8 3PY 0.70961 9 3PZ 0.57536 10 4S 0.11883 11 4PX 0.16333 12 4PY 0.16333 13 4PZ 0.05568 14 5XX 0.07138 15 5YY 0.07138 16 5ZZ 0.10625 17 5XY 0.07418 18 5XZ 0.06599 19 5YZ 0.06599 20 2 F 1S 1.99303 21 2S 0.95451 22 2PX 1.16790 23 2PY 1.16790 24 2PZ 0.97037 25 3S 0.94750 26 3PX 0.74531 27 3PY 0.74531 28 3PZ 0.57019 29 4XX 0.00939 30 4YY 0.00939 31 4ZZ 0.03977 32 4XY 0.00040 33 4XZ 0.00352 34 4YZ 0.00352 35 3 F 1S 1.99303 36 2S 0.95451 37 2PX 1.16790 38 2PY 1.16790 39 2PZ 0.97037 40 3S 0.94750 41 3PX 0.74531 42 3PY 0.74531 43 3PZ 0.57019 44 4XX 0.00939 45 4YY 0.00939 46 4ZZ 0.03977 47 4XY 0.00040 48 4XZ 0.00352 49 4YZ 0.00352 50 4 Cl 1S 1.99865 51 2S 1.98841 52 2PX 1.99198 53 2PY 1.98870 54 2PZ 1.99263 55 3S 1.47361 56 3PX 1.28697 57 3PY 0.98969 58 3PZ 1.35298 59 4S 0.54277 60 4PX 0.58031 61 4PY 0.30551 62 4PZ 0.61586 63 5XX -0.01971 64 5YY 0.01726 65 5ZZ -0.02374 66 5XY 0.00330 67 5XZ 0.00006 68 5YZ 0.00337 69 5 Cl 1S 1.99865 70 2S 1.98841 71 2PX 1.98952 72 2PY 1.99116 73 2PZ 1.99263 74 3S 1.47361 75 3PX 1.06401 76 3PY 1.21265 77 3PZ 1.35298 78 4S 0.54277 79 4PX 0.37421 80 4PY 0.51161 81 4PZ 0.61586 82 5XX 0.00522 83 5YY -0.01327 84 5ZZ -0.02374 85 5XY 0.00890 86 5XZ 0.00255 87 5YZ 0.00089 88 6 Cl 1S 1.99865 89 2S 1.98841 90 2PX 1.98952 91 2PY 1.99116 92 2PZ 1.99263 93 3S 1.47361 94 3PX 1.06401 95 3PY 1.21265 96 3PZ 1.35298 97 4S 0.54277 98 4PX 0.37421 99 4PY 0.51161 100 4PZ 0.61586 101 5XX 0.00522 102 5YY -0.01327 103 5ZZ -0.02374 104 5XY 0.00890 105 5XZ 0.00255 106 5YZ 0.00089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.803553 0.236517 0.236517 0.267181 0.267181 0.267181 2 F 0.236517 9.219082 0.000409 -0.042666 -0.042666 -0.042666 3 F 0.236517 0.000409 9.219082 -0.042666 -0.042666 -0.042666 4 Cl 0.267181 -0.042666 -0.042666 16.984407 -0.038820 -0.038820 5 Cl 0.267181 -0.042666 -0.042666 -0.038820 16.984407 -0.038820 6 Cl 0.267181 -0.042666 -0.042666 -0.038820 -0.038820 16.984407 Mulliken charges: 1 1 P 0.921871 2 F -0.328011 3 F -0.328011 4 Cl -0.088617 5 Cl -0.088617 6 Cl -0.088617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.921871 2 F -0.328011 3 F -0.328011 4 Cl -0.088617 5 Cl -0.088617 6 Cl -0.088617 APT charges: 1 1 P 2.607583 2 F -0.668136 3 F -0.668136 4 Cl -0.423761 5 Cl -0.423768 6 Cl -0.423768 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.607583 2 F -0.668136 3 F -0.668136 4 Cl -0.423761 5 Cl -0.423768 6 Cl -0.423768 Electronic spatial extent (au): = 1066.9785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2099 YY= -58.2099 ZZ= -63.4174 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7359 YY= 1.7359 ZZ= -3.4717 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.6287 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.6287 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.6417 YYYY= -501.6417 ZZZZ= -216.2998 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.2139 XXZZ= -124.8432 YYZZ= -124.8432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.143443038580D+02 E-N=-5.795367221376D+03 KE= 1.915081323776D+03 Symmetry A1 KE= 1.151275765400D+03 Symmetry A2 KE= 5.214270467914D+01 Symmetry B1 KE= 4.963398029613D+02 Symmetry B2 KE= 2.153230507359D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.583945 136.906513 2 (E')--O -101.583944 136.906733 3 (E')--O -101.583944 136.906733 4 (A1')--O -77.349479 106.048166 5 (A2")--O -24.727666 37.075626 6 (A1')--O -24.727665 37.082407 7 (E')--O -9.503758 21.543468 8 (E')--O -9.503758 21.543468 9 (A1')--O -9.503750 21.544344 10 (E')--O -7.267108 20.532558 11 (E')--O -7.267108 20.532558 12 (A1')--O -7.267077 20.538093 13 (A2')--O -7.258476 20.549198 14 (E')--O -7.258463 20.551200 15 (E')--O -7.258463 20.551200 16 (E")--O -7.256788 20.552144 17 (E")--O -7.256788 20.552144 18 (A2")--O -7.256787 20.552086 19 (A1')--O -6.789050 15.708234 20 (E')--O -4.952900 14.726451 21 (E')--O -4.952900 14.726451 22 (A2")--O -4.952197 14.718601 23 (A1')--O -1.243567 3.567499 24 (A2")--O -1.227297 3.751004 25 (A1')--O -0.905328 2.984878 26 (E')--O -0.874807 3.030802 27 (E')--O -0.874807 3.030802 28 (A1')--O -0.669166 3.149985 29 (A2")--O -0.568541 3.059598 30 (E')--O -0.534492 2.453167 31 (E')--O -0.534492 2.453167 32 (E")--O -0.479179 2.777016 33 (E")--O -0.479179 2.777016 34 (A1')--O -0.442303 2.955506 35 (E')--O -0.407026 3.107624 36 (E')--O -0.407026 3.107624 37 (E')--O -0.382194 2.300255 38 (E')--O -0.382194 2.300255 39 (A2")--O -0.363083 2.433258 40 (A2')--O -0.355328 2.468447 41 (E")--O -0.344376 2.742192 42 (E")--O -0.344376 2.742192 43 (A1')--V -0.097052 3.695766 44 (E')--V -0.028508 2.690974 45 (E')--V -0.028508 2.690974 46 (A2")--V 0.121967 2.731456 47 (E')--V 0.217736 1.836046 48 (E')--V 0.217736 1.836046 49 (A1')--V 0.238968 1.826548 50 (E')--V 0.344081 2.327287 51 (E')--V 0.344081 2.327287 52 (A2")--V 0.351273 3.065489 53 (A1')--V 0.382994 2.574872 54 (E')--V 0.435285 2.490435 55 (E')--V 0.435285 2.490435 56 (E")--V 0.446319 3.032556 57 (E")--V 0.446319 3.032556 58 (A2")--V 0.474941 2.788115 59 (E")--V 0.492532 2.132692 60 (E")--V 0.492532 2.132692 61 (A2')--V 0.498832 2.751537 62 (E')--V 0.546219 2.588381 63 (E')--V 0.546219 2.588381 64 (A1')--V 0.631134 2.468032 65 (E')--V 0.664112 2.820189 66 (E')--V 0.664112 2.820189 67 (A1')--V 0.786058 2.786020 68 (A2')--V 0.803606 2.660377 69 (E')--V 0.824306 2.649263 70 (E')--V 0.824306 2.649263 71 (E")--V 0.826413 2.625755 72 (E")--V 0.826413 2.625755 73 (A1")--V 0.826980 2.625010 74 (A1')--V 0.851862 2.874668 75 (E")--V 0.883885 2.649674 76 (E")--V 0.883885 2.649674 77 (A2")--V 0.929612 2.867755 78 (E')--V 0.983553 2.874213 79 (E')--V 0.983553 2.874213 80 (A1')--V 1.181658 3.845491 81 (E')--V 1.212300 3.109547 82 (E')--V 1.212300 3.109547 83 (E")--V 1.277438 4.406009 84 (E")--V 1.277438 4.406009 85 (A2")--V 1.292014 3.964545 86 (A1')--V 1.298869 3.707257 87 (E')--V 1.347928 4.595831 88 (E')--V 1.347928 4.595831 89 (A1')--V 1.669903 3.109887 90 (E")--V 1.804459 2.829831 91 (E")--V 1.804459 2.829831 92 (E')--V 1.830095 3.094650 93 (E')--V 1.830095 3.094650 94 (E')--V 1.867120 3.005315 95 (E')--V 1.867120 3.005315 96 (A2")--V 1.894017 3.471657 97 (E")--V 2.060760 3.369418 98 (E")--V 2.060760 3.369418 99 (A2")--V 2.550285 5.804210 100 (A1')--V 2.781649 6.894814 101 (A1')--V 3.539108 9.366501 102 (A1')--V 3.943929 11.701333 103 (E')--V 4.225950 14.839387 104 (E')--V 4.225950 14.839387 105 (A1')--V 4.272003 14.704536 106 (A2")--V 4.855651 13.755037 Total kinetic energy from orbitals= 1.915081323776D+03 Exact polarizability: 59.571 0.000 59.572 0.000 0.000 33.873 Approx polarizability: 88.118 0.000 88.118 0.000 0.000 50.783 ******************************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: phorphorus 2 optimization Storage needed: 34252 in NPA, 45317 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.67785 2 P 1 S Cor( 2S) 1.99979 -7.38652 3 P 1 S Val( 3S) 1.07143 -0.53674 4 P 1 S Ryd( 4S) 0.00300 0.38206 5 P 1 S Ryd( 5S) 0.00007 3.27474 6 P 1 px Cor( 2p) 1.99997 -4.94897 7 P 1 px Val( 3p) 0.75317 -0.25545 8 P 1 px Ryd( 4p) 0.01776 0.29664 9 P 1 py Cor( 2p) 1.99997 -4.94897 10 P 1 py Val( 3p) 0.75317 -0.25545 11 P 1 py Ryd( 4p) 0.01776 0.29664 12 P 1 pz Cor( 2p) 1.99998 -4.94468 13 P 1 pz Val( 3p) 0.47006 -0.08154 14 P 1 pz Ryd( 4p) 0.01630 0.35450 15 P 1 dxy Ryd( 3d) 0.02771 0.62416 16 P 1 dxz Ryd( 3d) 0.01906 0.57835 17 P 1 dyz Ryd( 3d) 0.01906 0.57835 18 P 1 dx2y2 Ryd( 3d) 0.02771 0.62416 19 P 1 dz2 Ryd( 3d) 0.03553 0.92120 20 F 2 S Cor( 1S) 1.99997 -24.47596 21 F 2 S Val( 2S) 1.90624 -1.34554 22 F 2 S Ryd( 3S) 0.00240 1.59996 23 F 2 S Ryd( 4S) 0.00019 3.80353 24 F 2 px Val( 2p) 1.95045 -0.43989 25 F 2 px Ryd( 3p) 0.00026 1.30201 26 F 2 py Val( 2p) 1.95045 -0.43989 27 F 2 py Ryd( 3p) 0.00026 1.30201 28 F 2 pz Val( 2p) 1.75029 -0.48391 29 F 2 pz Ryd( 3p) 0.00022 2.09865 30 F 2 dxy Ryd( 3d) 0.00005 1.82819 31 F 2 dxz Ryd( 3d) 0.00188 1.90903 32 F 2 dyz Ryd( 3d) 0.00188 1.90903 33 F 2 dx2y2 Ryd( 3d) 0.00005 1.82819 34 F 2 dz2 Ryd( 3d) 0.00269 2.40635 35 F 3 S Cor( 1S) 1.99997 -24.47596 36 F 3 S Val( 2S) 1.90624 -1.34554 37 F 3 S Ryd( 3S) 0.00240 1.59996 38 F 3 S Ryd( 4S) 0.00019 3.80353 39 F 3 px Val( 2p) 1.95045 -0.43989 40 F 3 px Ryd( 3p) 0.00026 1.30201 41 F 3 py Val( 2p) 1.95045 -0.43989 42 F 3 py Ryd( 3p) 0.00026 1.30201 43 F 3 pz Val( 2p) 1.75029 -0.48391 44 F 3 pz Ryd( 3p) 0.00022 2.09865 45 F 3 dxy Ryd( 3d) 0.00005 1.82819 46 F 3 dxz Ryd( 3d) 0.00188 1.90903 47 F 3 dyz Ryd( 3d) 0.00188 1.90903 48 F 3 dx2y2 Ryd( 3d) 0.00005 1.82819 49 F 3 dz2 Ryd( 3d) 0.00269 2.40635 50 Cl 4 S Cor( 1S) 2.00000 -100.42598 51 Cl 4 S Cor( 2S) 1.99972 -10.36804 52 Cl 4 S Val( 3S) 1.89307 -1.06250 53 Cl 4 S Ryd( 4S) 0.00160 0.64231 54 Cl 4 S Ryd( 5S) 0.00002 4.20161 55 Cl 4 px Cor( 2p) 1.99999 -7.25605 56 Cl 4 px Val( 3p) 1.90861 -0.36170 57 Cl 4 px Ryd( 4p) 0.00028 0.48476 58 Cl 4 py Cor( 2p) 1.99991 -7.26387 59 Cl 4 py Val( 3p) 1.43139 -0.36912 60 Cl 4 py Ryd( 4p) 0.00163 0.48895 61 Cl 4 pz Cor( 2p) 1.99998 -7.25440 62 Cl 4 pz Val( 3p) 1.96617 -0.35857 63 Cl 4 pz Ryd( 4p) 0.00055 0.48223 64 Cl 4 dxy Ryd( 3d) 0.00168 0.88651 65 Cl 4 dxz Ryd( 3d) 0.00003 0.82738 66 Cl 4 dyz Ryd( 3d) 0.00169 0.89212 67 Cl 4 dx2y2 Ryd( 3d) 0.00344 0.99341 68 Cl 4 dz2 Ryd( 3d) 0.00154 0.89607 69 Cl 5 S Cor( 1S) 2.00000 -100.42598 70 Cl 5 S Cor( 2S) 1.99972 -10.36804 71 Cl 5 S Val( 3S) 1.89307 -1.06250 72 Cl 5 S Ryd( 4S) 0.00160 0.64231 73 Cl 5 S Ryd( 5S) 0.00002 4.20161 74 Cl 5 px Cor( 2p) 1.99993 -7.26192 75 Cl 5 px Val( 3p) 1.55070 -0.36726 76 Cl 5 px Ryd( 4p) 0.00129 0.48790 77 Cl 5 py Cor( 2p) 1.99997 -7.25801 78 Cl 5 py Val( 3p) 1.78931 -0.36356 79 Cl 5 py Ryd( 4p) 0.00062 0.48581 80 Cl 5 pz Cor( 2p) 1.99998 -7.25440 81 Cl 5 pz Val( 3p) 1.96617 -0.35857 82 Cl 5 pz Ryd( 4p) 0.00055 0.48223 83 Cl 5 dxy Ryd( 3d) 0.00300 0.96668 84 Cl 5 dxz Ryd( 3d) 0.00128 0.87593 85 Cl 5 dyz Ryd( 3d) 0.00045 0.84356 86 Cl 5 dx2y2 Ryd( 3d) 0.00212 0.91323 87 Cl 5 dz2 Ryd( 3d) 0.00154 0.89607 88 Cl 6 S Cor( 1S) 2.00000 -100.42598 89 Cl 6 S Cor( 2S) 1.99972 -10.36804 90 Cl 6 S Val( 3S) 1.89307 -1.06250 91 Cl 6 S Ryd( 4S) 0.00160 0.64231 92 Cl 6 S Ryd( 5S) 0.00002 4.20161 93 Cl 6 px Cor( 2p) 1.99993 -7.26192 94 Cl 6 px Val( 3p) 1.55070 -0.36726 95 Cl 6 px Ryd( 4p) 0.00129 0.48790 96 Cl 6 py Cor( 2p) 1.99997 -7.25801 97 Cl 6 py Val( 3p) 1.78931 -0.36356 98 Cl 6 py Ryd( 4p) 0.00062 0.48581 99 Cl 6 pz Cor( 2p) 1.99998 -7.25440 100 Cl 6 pz Val( 3p) 1.96617 -0.35857 101 Cl 6 pz Ryd( 4p) 0.00055 0.48223 102 Cl 6 dxy Ryd( 3d) 0.00300 0.96668 103 Cl 6 dxz Ryd( 3d) 0.00128 0.87593 104 Cl 6 dyz Ryd( 3d) 0.00045 0.84356 105 Cl 6 dx2y2 Ryd( 3d) 0.00212 0.91323 106 Cl 6 dz2 Ryd( 3d) 0.00154 0.89607 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.76851 9.99971 3.04782 0.18396 13.23149 F 2 -0.56727 1.99997 7.55743 0.00988 9.56727 F 3 -0.56727 1.99997 7.55743 0.00988 9.56727 Cl 4 -0.21132 9.99961 7.19925 0.01247 17.21132 Cl 5 -0.21132 9.99961 7.19925 0.01247 17.21132 Cl 6 -0.21132 9.99961 7.19925 0.01247 17.21132 ======================================================================= * Total * 0.00000 43.99847 39.76042 0.24111 84.00000 Natural Population -------------------------------------------------------- Core 43.99847 ( 99.9965% of 44) Valence 39.76042 ( 99.4010% of 40) Natural Minimal Basis 83.75889 ( 99.7130% of 84) Natural Rydberg Basis 0.24111 ( 0.2870% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.07)3p( 1.98)3d( 0.13)4p( 0.05) F 2 [core]2S( 1.91)2p( 5.65)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.65)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.31)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.31)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.31)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 82.95227 1.04773 22 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 43.99846 ( 99.997% of 44) Valence Lewis 38.95381 ( 97.385% of 40) ================== ============================ Total Lewis 82.95227 ( 98.753% of 84) ----------------------------------------------------- Valence non-Lewis 0.87152 ( 1.038% of 84) Rydberg non-Lewis 0.17621 ( 0.210% of 84) ================== ============================ Total non-Lewis 1.04773 ( 1.247% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92837) BD ( 1) P 1 - F 2 ( 14.33%) 0.3786* P 1 s( 21.22%)p 2.36( 50.00%)d 1.36( 28.78%) 0.0000 0.0000 -0.4588 0.0330 -0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 -0.5365 ( 85.67%) 0.9256* F 2 s( 24.55%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0000 -0.4954 -0.0098 0.0059 0.0000 0.0000 0.0000 0.0000 0.8677 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0385 2. (1.92837) BD ( 1) P 1 - F 3 ( 14.33%) 0.3786* P 1 s( 21.22%)p 2.36( 50.00%)d 1.36( 28.78%) 0.0000 0.0000 0.4588 -0.0330 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 0.5365 ( 85.67%) 0.9256* F 3 s( 24.55%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0000 0.4954 0.0098 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8677 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0385 3. (1.91090) BD ( 1) P 1 -Cl 4 ( 32.52%) 0.5703* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 -0.0001 -0.4393 -0.0243 0.0149 0.0000 0.0000 0.0000 0.0000 -0.8061 -0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1175 0.3735 ( 67.48%) 0.8214*Cl 4 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 -0.3818 0.0118 -0.0030 0.0000 0.0000 0.0000 0.0000 0.9217 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0510 0.0330 4. (1.91090) BD ( 1) P 1 -Cl 5 ( 32.52%) 0.5703* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 0.0001 0.4393 0.0243 -0.0149 0.0000 0.6981 0.0479 0.0000 -0.4030 -0.0277 0.0000 0.0000 0.0000 -0.1018 0.0000 0.0000 0.0588 -0.3735 ( 67.48%) 0.8214*Cl 5 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 0.3818 -0.0118 0.0030 0.0000 -0.7982 0.0244 0.0000 0.4609 -0.0141 0.0000 0.0000 0.0000 -0.0441 0.0000 0.0000 0.0255 -0.0330 5. (1.91090) BD ( 1) P 1 -Cl 6 ( 32.52%) 0.5703* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 0.0001 0.4393 0.0243 -0.0149 0.0000 -0.6981 -0.0479 0.0000 -0.4030 -0.0277 0.0000 0.0000 0.0000 0.1018 0.0000 0.0000 0.0588 -0.3735 ( 67.48%) 0.8214*Cl 6 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 0.3818 -0.0118 0.0030 0.0000 0.7982 -0.0244 0.0000 0.4609 -0.0141 0.0000 0.0000 0.0000 0.0441 0.0000 0.0000 0.0255 -0.0330 6. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99979) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 8. (1.99997) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99997) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99972) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99991) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99972) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99972) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.98016) LP ( 1) F 2 s( 75.45%)p 0.33( 24.54%)d 0.00( 0.01%) -0.0001 0.8686 -0.0084 0.0025 0.0000 0.0000 0.0000 0.0000 0.4953 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0101 29. (1.95231) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0308 0.0000 0.0000 0.0000 30. (1.95231) LP ( 3) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0308 0.0008 0.0000 31. (1.98016) LP ( 1) F 3 s( 75.45%)p 0.33( 24.54%)d 0.00( 0.01%) -0.0001 0.8686 -0.0084 0.0025 0.0000 0.0000 0.0000 0.0000 -0.4953 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0101 32. (1.95231) LP ( 2) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 0.0008 0.0308 0.0000 0.0000 0.0000 33. (1.95231) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 0.0308 0.0008 0.0000 34. (1.98768) LP ( 1)Cl 4 s( 85.39%)p 0.17( 14.61%)d 0.00( 0.00%) 0.0000 -0.0004 0.9241 0.0016 -0.0008 0.0000 0.0000 0.0000 0.0002 0.3821 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0024 35. (1.96707) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0080 0.0000 0.0000 -0.0198 0.0000 0.0000 36. (1.91018) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 0.0000 0.0000 37. (1.98768) LP ( 1)Cl 5 s( 85.39%)p 0.17( 14.61%)d 0.00( 0.00%) 0.0000 -0.0004 0.9241 0.0016 -0.0008 0.0002 0.3309 -0.0057 -0.0001 -0.1911 0.0033 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 -0.0028 0.0024 38. (1.96707) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0080 0.0000 -0.0172 0.0099 0.0000 0.0000 39. (1.91018) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4998 0.0047 0.0000 0.8657 0.0082 0.0000 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0234 0.0000 40. (1.98768) LP ( 1)Cl 6 s( 85.39%)p 0.17( 14.61%)d 0.00( 0.00%) 0.0000 -0.0004 0.9241 0.0016 -0.0008 -0.0002 -0.3309 0.0057 -0.0001 -0.1911 0.0033 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 -0.0028 0.0024 41. (1.96707) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0080 0.0000 0.0172 0.0099 0.0000 0.0000 42. (1.91018) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0047 0.0000 0.8657 0.0082 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0234 0.0000 43. (0.04373) RY*( 1) P 1 s( 0.00%)p 1.00( 40.40%)d 1.48( 59.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1549 -0.6164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7720 0.0000 0.0000 0.0000 0.0000 44. (0.04373) RY*( 2) P 1 s( 0.00%)p 1.00( 40.40%)d 1.48( 59.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1549 -0.6164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7720 0.0000 45. (0.01906) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 46. (0.01906) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 47. (0.01743) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0294 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00530) RY*( 6) P 1 s( 0.00%)p 1.00( 61.68%)d 0.62( 38.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0364 0.7845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6191 0.0000 49. (0.00530) RY*( 7) P 1 s( 0.00%)p 1.00( 61.68%)d 0.62( 38.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0364 0.7845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6191 0.0000 0.0000 0.0000 0.0000 50. (0.00291) RY*( 8) P 1 s( 99.62%)p 0.00( 0.00%)d 0.00( 0.38%) 0.0000 0.0000 -0.0018 0.9976 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0614 51. (0.00000) RY*( 9) P 1 s( 99.80%)p 0.00( 0.00%)d 0.00( 0.20%) 52. (0.00211) RY*( 1) F 2 s( 88.82%)p 0.07( 6.48%)d 0.05( 4.70%) 0.0000 0.0050 0.9363 0.1078 0.0000 0.0000 0.0000 0.0000 0.0011 -0.2546 0.0000 0.0000 0.0000 0.0000 -0.2168 53. (0.00026) RY*( 2) F 2 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9772 0.0000 0.0000 0.0000 0.0000 -0.2123 -0.0001 0.0000 0.0000 0.0000 54. (0.00026) RY*( 3) F 2 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9772 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.2123 0.0000 55. (0.00022) RY*( 4) F 2 s( 45.23%)p 0.43( 19.45%)d 0.78( 35.32%) 0.0000 -0.0051 -0.0593 0.6699 0.0000 0.0000 0.0000 0.0000 0.0149 -0.4408 0.0000 0.0000 0.0000 0.0000 0.5943 56. (0.00006) RY*( 5) F 2 s( 0.00%)p 1.00( 2.79%)d34.78( 97.21%) 57. (0.00006) RY*( 6) F 2 s( 0.00%)p 1.00( 2.79%)d34.78( 97.21%) 58. (0.00004) RY*( 7) F 2 s( 36.16%)p 0.12( 4.35%)d 1.65( 59.49%) 59. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 60. (0.00000) RY*( 9) F 2 s( 29.78%)p 2.35( 69.88%)d 0.01( 0.33%) 61. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 62. (0.00211) RY*( 1) F 3 s( 88.82%)p 0.07( 6.48%)d 0.05( 4.70%) 0.0000 0.0050 0.9363 0.1078 0.0000 0.0000 0.0000 0.0000 -0.0011 0.2546 0.0000 0.0000 0.0000 0.0000 -0.2168 63. (0.00026) RY*( 2) F 3 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9772 0.0000 0.0000 0.0000 0.0000 -0.2123 0.0001 0.0000 0.0000 0.0000 64. (0.00026) RY*( 3) F 3 s( 0.00%)p 1.00( 95.49%)d 0.05( 4.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9772 0.0000 0.0000 0.0000 0.0000 0.0001 -0.2123 0.0000 65. (0.00022) RY*( 4) F 3 s( 45.23%)p 0.43( 19.45%)d 0.78( 35.32%) 0.0000 -0.0051 -0.0593 0.6699 0.0000 0.0000 0.0000 0.0000 -0.0149 0.4408 0.0000 0.0000 0.0000 0.0000 0.5943 66. (0.00006) RY*( 5) F 3 s( 0.00%)p 1.00( 2.79%)d34.78( 97.21%) 67. (0.00006) RY*( 6) F 3 s( 0.00%)p 1.00( 2.79%)d34.78( 97.21%) 68. (0.00004) RY*( 7) F 3 s( 36.16%)p 0.12( 4.35%)d 1.65( 59.49%) 69. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 70. (0.00000) RY*( 9) F 3 s( 29.78%)p 2.35( 69.88%)d 0.01( 0.33%) 71. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00( 1.81%)d54.29( 98.19%) 72. (0.00243) RY*( 1)Cl 4 s( 64.83%)p 0.51( 33.29%)d 0.03( 1.89%) 0.0000 0.0000 0.0074 0.8051 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0331 -0.5760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0744 0.1154 73. (0.00099) RY*( 2)Cl 4 s( 0.00%)p 1.00( 11.38%)d 7.79( 88.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.3367 0.0000 0.0000 0.9414 0.0000 0.0000 74. (0.00035) RY*( 3)Cl 4 s( 0.00%)p 1.00( 88.66%)d 0.13( 11.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9416 0.0000 0.0000 0.3368 0.0000 0.0000 75. (0.00033) RY*( 4)Cl 4 s( 0.00%)p 1.00( 17.78%)d 4.62( 82.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.4212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9067 0.0000 0.0000 0.0000 0.0000 76. (0.00021) RY*( 5)Cl 4 s( 11.07%)p 0.89( 9.91%)d 7.14( 79.03%) 0.0000 0.0000 -0.0133 0.3054 0.1313 0.0000 0.0000 0.0000 0.0000 0.0497 0.3108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8890 -0.0008 77. (0.00011) RY*( 6)Cl 4 s( 3.75%)p 3.90( 14.64%)d21.73( 81.60%) 0.0000 0.0000 -0.0102 -0.1315 0.1419 0.0000 0.0000 0.0000 0.0000 0.0267 -0.3817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1552 -0.8899 78. (0.00006) RY*( 7)Cl 4 s( 0.00%)p 1.00( 82.29%)d 0.22( 17.71%) 79. (0.00003) RY*( 8)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00001) RY*( 9)Cl 4 s( 26.96%)p 1.51( 40.62%)d 1.20( 32.42%) 81. (0.00000) RY*(10)Cl 4 s( 93.41%)p 0.02( 1.90%)d 0.05( 4.70%) 82. (0.00243) RY*( 1)Cl 5 s( 64.83%)p 0.51( 33.29%)d 0.03( 1.89%) 0.0000 0.0000 0.0074 0.8051 0.0086 0.0000 -0.0287 -0.4988 0.0000 0.0166 0.2880 0.0000 0.0000 0.0000 0.0644 0.0000 0.0000 -0.0372 0.1154 83. (0.00099) RY*( 2)Cl 5 s( 0.00%)p 1.00( 11.38%)d 7.79( 88.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.3367 0.0000 0.8153 -0.4707 0.0000 0.0000 84. (0.00035) RY*( 3)Cl 5 s( 0.00%)p 1.00( 88.66%)d 0.13( 11.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9416 0.0000 0.2917 -0.1684 0.0000 0.0000 85. (0.00033) RY*( 4)Cl 5 s( 0.00%)p 1.00( 17.78%)d 4.62( 82.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.2106 0.0000 0.0178 0.3647 0.0000 0.0000 0.0000 0.4534 0.0000 0.0000 0.7853 0.0000 86. (0.00021) RY*( 5)Cl 5 s( 11.07%)p 0.89( 9.91%)d 7.14( 79.03%) 0.0000 0.0000 -0.0133 0.3054 0.1313 0.0000 0.0430 0.2692 0.0000 -0.0248 -0.1554 0.0000 0.0000 0.0000 -0.7699 0.0000 0.0000 0.4445 -0.0008 87. (0.00011) RY*( 6)Cl 5 s( 3.75%)p 3.90( 14.64%)d21.73( 81.60%) 0.0000 0.0000 -0.0102 -0.1315 0.1419 0.0000 0.0231 -0.3306 0.0000 -0.0134 0.1909 0.0000 0.0000 0.0000 -0.1344 0.0000 0.0000 0.0776 -0.8899 88. (0.00006) RY*( 7)Cl 5 s( 0.00%)p 1.00( 82.29%)d 0.22( 17.71%) 89. (0.00003) RY*( 8)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 90. (0.00001) RY*( 9)Cl 5 s( 26.96%)p 1.51( 40.62%)d 1.20( 32.42%) 91. (0.00000) RY*(10)Cl 5 s( 93.41%)p 0.02( 1.90%)d 0.05( 4.70%) 92. (0.00243) RY*( 1)Cl 6 s( 64.83%)p 0.51( 33.29%)d 0.03( 1.89%) 0.0000 0.0000 0.0074 0.8051 0.0086 0.0000 0.0287 0.4988 0.0000 0.0166 0.2880 0.0000 0.0000 0.0000 -0.0644 0.0000 0.0000 -0.0372 0.1154 93. (0.00099) RY*( 2)Cl 6 s( 0.00%)p 1.00( 11.38%)d 7.79( 88.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.3367 0.0000 0.8153 0.4707 0.0000 0.0000 94. (0.00035) RY*( 3)Cl 6 s( 0.00%)p 1.00( 88.66%)d 0.13( 11.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9416 0.0000 -0.2917 -0.1684 0.0000 0.0000 95. (0.00033) RY*( 4)Cl 6 s( 0.00%)p 1.00( 17.78%)d 4.62( 82.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.2106 0.0000 0.0178 0.3647 0.0000 0.0000 0.0000 -0.4534 0.0000 0.0000 0.7853 0.0000 96. (0.00021) RY*( 5)Cl 6 s( 11.07%)p 0.89( 9.91%)d 7.14( 79.03%) 0.0000 0.0000 -0.0133 0.3054 0.1313 0.0000 -0.0430 -0.2692 0.0000 -0.0248 -0.1554 0.0000 0.0000 0.0000 0.7699 0.0000 0.0000 0.4445 -0.0008 97. (0.00011) RY*( 6)Cl 6 s( 3.75%)p 3.90( 14.64%)d21.73( 81.60%) 0.0000 0.0000 -0.0102 -0.1315 0.1419 0.0000 -0.0231 0.3306 0.0000 -0.0134 0.1909 0.0000 0.0000 0.0000 0.1344 0.0000 0.0000 0.0776 -0.8899 98. (0.00006) RY*( 7)Cl 6 s( 0.00%)p 1.00( 82.29%)d 0.22( 17.71%) 99. (0.00003) RY*( 8)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 100. (0.00001) RY*( 9)Cl 6 s( 26.96%)p 1.51( 40.62%)d 1.20( 32.42%) 101. (0.00000) RY*(10)Cl 6 s( 93.41%)p 0.02( 1.90%)d 0.05( 4.70%) 102. (0.19200) BD*( 1) P 1 - F 2 ( 85.67%) 0.9256* P 1 s( 21.22%)p 2.36( 50.00%)d 1.36( 28.78%) 0.0000 0.0000 -0.4588 0.0330 -0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 -0.5365 ( 14.33%) -0.3786* F 2 s( 24.55%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0000 -0.4954 -0.0098 0.0059 0.0000 0.0000 0.0000 0.0000 0.8677 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0385 103. (0.19200) BD*( 1) P 1 - F 3 ( 85.67%) 0.9256* P 1 s( 21.22%)p 2.36( 50.00%)d 1.36( 28.78%) 0.0000 0.0000 0.4588 -0.0330 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0208 0.0000 0.0000 0.0000 0.0000 0.5365 ( 14.33%) -0.3786* F 3 s( 24.55%)p 3.07( 75.30%)d 0.01( 0.15%) 0.0000 0.4954 0.0098 -0.0059 0.0000 0.0000 0.0000 0.0000 0.8677 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0385 104. (0.16251) BD*( 1) P 1 -Cl 4 ( 67.48%) 0.8214* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 -0.0001 -0.4393 -0.0243 0.0149 0.0000 0.0000 0.0000 0.0000 -0.8061 -0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1175 0.3735 ( 32.52%) -0.5703*Cl 4 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 -0.3818 0.0118 -0.0030 0.0000 0.0000 0.0000 0.0000 0.9217 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0510 0.0330 105. (0.16251) BD*( 1) P 1 -Cl 5 ( 67.48%) 0.8214* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 0.0001 0.4393 0.0243 -0.0149 0.0000 0.6981 0.0479 0.0000 -0.4030 -0.0277 0.0000 0.0000 0.0000 -0.1018 0.0000 0.0000 0.0588 -0.3735 ( 32.52%) -0.5703*Cl 5 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 0.3818 -0.0118 0.0030 0.0000 -0.7982 0.0244 0.0000 0.4609 -0.0141 0.0000 0.0000 0.0000 -0.0441 0.0000 0.0000 0.0255 -0.0330 106. (0.16251) BD*( 1) P 1 -Cl 6 ( 67.48%) 0.8214* P 1 s( 19.38%)p 3.37( 65.29%)d 0.79( 15.33%) 0.0000 0.0001 0.4393 0.0243 -0.0149 0.0000 -0.6981 -0.0479 0.0000 -0.4030 -0.0277 0.0000 0.0000 0.0000 0.1018 0.0000 0.0000 0.0588 -0.3735 ( 32.52%) -0.5703*Cl 6 s( 14.59%)p 5.83( 85.04%)d 0.03( 0.37%) 0.0000 0.0000 0.3818 -0.0118 0.0030 0.0000 0.7982 -0.0244 0.0000 0.4609 -0.0141 0.0000 0.0000 0.0000 0.0441 0.0000 0.0000 0.0255 -0.0330 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 ======================================================================================== 29. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 30. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 32. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 33. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 2)Cl 4 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 39. LP ( 3)Cl 5 -- -- 90.0 60.0 -- -- -- -- 41. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 3)Cl 6 -- -- 90.0 120.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 / 47. RY*( 5) P 1 0.73 1.24 0.027 1. BD ( 1) P 1 - F 2 / 52. RY*( 1) F 2 0.57 2.62 0.035 1. BD ( 1) P 1 - F 2 /103. BD*( 1) P 1 - F 3 18.01 1.19 0.135 1. BD ( 1) P 1 - F 2 /104. BD*( 1) P 1 -Cl 4 17.12 0.96 0.117 1. BD ( 1) P 1 - F 2 /105. BD*( 1) P 1 -Cl 5 17.12 0.96 0.117 1. BD ( 1) P 1 - F 2 /106. BD*( 1) P 1 -Cl 6 17.12 0.96 0.117 2. BD ( 1) P 1 - F 3 / 47. RY*( 5) P 1 0.73 1.24 0.027 2. BD ( 1) P 1 - F 3 / 62. RY*( 1) F 3 0.57 2.62 0.035 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 - F 2 18.01 1.19 0.135 2. BD ( 1) P 1 - F 3 /104. BD*( 1) P 1 -Cl 4 17.12 0.96 0.117 2. BD ( 1) P 1 - F 3 /105. BD*( 1) P 1 -Cl 5 17.12 0.96 0.117 2. BD ( 1) P 1 - F 3 /106. BD*( 1) P 1 -Cl 6 17.12 0.96 0.117 3. BD ( 1) P 1 -Cl 4 / 44. RY*( 2) P 1 0.77 1.05 0.026 3. BD ( 1) P 1 -Cl 4 / 52. RY*( 1) F 2 0.82 2.40 0.040 3. BD ( 1) P 1 -Cl 4 / 62. RY*( 1) F 3 0.82 2.40 0.040 3. BD ( 1) P 1 -Cl 4 /102. BD*( 1) P 1 - F 2 43.40 0.97 0.188 3. BD ( 1) P 1 -Cl 4 /103. BD*( 1) P 1 - F 3 43.40 0.97 0.188 3. BD ( 1) P 1 -Cl 4 /104. BD*( 1) P 1 -Cl 4 0.80 0.74 0.022 3. BD ( 1) P 1 -Cl 4 /105. BD*( 1) P 1 -Cl 5 3.57 0.74 0.047 3. BD ( 1) P 1 -Cl 4 /106. BD*( 1) P 1 -Cl 6 3.57 0.74 0.047 4. BD ( 1) P 1 -Cl 5 / 43. RY*( 1) P 1 0.58 1.05 0.022 4. BD ( 1) P 1 -Cl 5 / 52. RY*( 1) F 2 0.82 2.40 0.040 4. BD ( 1) P 1 -Cl 5 / 62. RY*( 1) F 3 0.82 2.40 0.040 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 - F 2 43.40 0.97 0.188 4. BD ( 1) P 1 -Cl 5 /103. BD*( 1) P 1 - F 3 43.40 0.97 0.188 4. BD ( 1) P 1 -Cl 5 /104. BD*( 1) P 1 -Cl 4 3.57 0.74 0.047 4. BD ( 1) P 1 -Cl 5 /105. BD*( 1) P 1 -Cl 5 0.80 0.74 0.022 4. BD ( 1) P 1 -Cl 5 /106. BD*( 1) P 1 -Cl 6 3.57 0.74 0.047 5. BD ( 1) P 1 -Cl 6 / 43. RY*( 1) P 1 0.58 1.05 0.022 5. BD ( 1) P 1 -Cl 6 / 52. RY*( 1) F 2 0.82 2.40 0.040 5. BD ( 1) P 1 -Cl 6 / 62. RY*( 1) F 3 0.82 2.40 0.040 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 - F 2 43.40 0.97 0.188 5. BD ( 1) P 1 -Cl 6 /103. BD*( 1) P 1 - F 3 43.40 0.97 0.188 5. BD ( 1) P 1 -Cl 6 /104. BD*( 1) P 1 -Cl 4 3.57 0.74 0.047 5. BD ( 1) P 1 -Cl 6 /105. BD*( 1) P 1 -Cl 5 3.57 0.74 0.047 5. BD ( 1) P 1 -Cl 6 /106. BD*( 1) P 1 -Cl 6 0.80 0.74 0.022 7. CR ( 2) P 1 /102. BD*( 1) P 1 - F 2 3.03 7.69 0.143 7. CR ( 2) P 1 /103. BD*( 1) P 1 - F 3 3.03 7.69 0.143 11. CR ( 1) F 2 / 47. RY*( 5) P 1 1.68 24.83 0.183 11. CR ( 1) F 2 /103. BD*( 1) P 1 - F 3 2.65 24.78 0.240 12. CR ( 1) F 3 / 47. RY*( 5) P 1 1.68 24.83 0.183 12. CR ( 1) F 3 /102. BD*( 1) P 1 - F 2 2.65 24.78 0.240 14. CR ( 2)Cl 4 / 44. RY*( 2) P 1 2.78 10.75 0.156 14. CR ( 2)Cl 4 / 48. RY*( 6) P 1 0.96 10.88 0.092 14. CR ( 2)Cl 4 /102. BD*( 1) P 1 - F 2 0.52 10.68 0.070 14. CR ( 2)Cl 4 /103. BD*( 1) P 1 - F 3 0.52 10.68 0.070 14. CR ( 2)Cl 4 /105. BD*( 1) P 1 -Cl 5 0.71 10.44 0.080 14. CR ( 2)Cl 4 /106. BD*( 1) P 1 -Cl 6 0.71 10.44 0.080 19. CR ( 2)Cl 5 / 43. RY*( 1) P 1 2.08 10.75 0.135 19. CR ( 2)Cl 5 / 44. RY*( 2) P 1 0.69 10.75 0.078 19. CR ( 2)Cl 5 / 49. RY*( 7) P 1 0.72 10.88 0.079 19. CR ( 2)Cl 5 /102. BD*( 1) P 1 - F 2 0.52 10.68 0.070 19. CR ( 2)Cl 5 /103. BD*( 1) P 1 - F 3 0.52 10.68 0.070 19. CR ( 2)Cl 5 /104. BD*( 1) P 1 -Cl 4 0.71 10.44 0.080 19. CR ( 2)Cl 5 /106. BD*( 1) P 1 -Cl 6 0.71 10.44 0.080 24. CR ( 2)Cl 6 / 43. RY*( 1) P 1 2.08 10.75 0.135 24. CR ( 2)Cl 6 / 44. RY*( 2) P 1 0.69 10.75 0.078 24. CR ( 2)Cl 6 / 49. RY*( 7) P 1 0.72 10.88 0.079 24. CR ( 2)Cl 6 /102. BD*( 1) P 1 - F 2 0.52 10.68 0.070 24. CR ( 2)Cl 6 /103. BD*( 1) P 1 - F 3 0.52 10.68 0.070 24. CR ( 2)Cl 6 /104. BD*( 1) P 1 -Cl 4 0.71 10.44 0.080 24. CR ( 2)Cl 6 /105. BD*( 1) P 1 -Cl 5 0.71 10.44 0.080 28. LP ( 1) F 2 / 47. RY*( 5) P 1 6.79 1.46 0.089 28. LP ( 1) F 2 / 50. RY*( 8) P 1 0.96 1.49 0.034 28. LP ( 1) F 2 /103. BD*( 1) P 1 - F 3 9.57 1.41 0.109 29. LP ( 2) F 2 / 43. RY*( 1) P 1 0.76 0.82 0.022 29. LP ( 2) F 2 / 46. RY*( 4) P 1 4.63 1.02 0.062 29. LP ( 2) F 2 /105. BD*( 1) P 1 -Cl 5 4.27 0.51 0.043 29. LP ( 2) F 2 /106. BD*( 1) P 1 -Cl 6 4.27 0.51 0.043 30. LP ( 3) F 2 / 44. RY*( 2) P 1 0.76 0.82 0.022 30. LP ( 3) F 2 / 45. RY*( 3) P 1 4.63 1.02 0.062 30. LP ( 3) F 2 /104. BD*( 1) P 1 -Cl 4 5.70 0.51 0.050 30. LP ( 3) F 2 /105. BD*( 1) P 1 -Cl 5 1.42 0.51 0.025 30. LP ( 3) F 2 /106. BD*( 1) P 1 -Cl 6 1.42 0.51 0.025 31. LP ( 1) F 3 / 47. RY*( 5) P 1 6.79 1.46 0.089 31. LP ( 1) F 3 / 50. RY*( 8) P 1 0.96 1.49 0.034 31. LP ( 1) F 3 /102. BD*( 1) P 1 - F 2 9.57 1.41 0.109 32. LP ( 2) F 3 / 43. RY*( 1) P 1 0.76 0.82 0.022 32. LP ( 2) F 3 / 46. RY*( 4) P 1 4.63 1.02 0.062 32. LP ( 2) F 3 /105. BD*( 1) P 1 -Cl 5 4.27 0.51 0.043 32. LP ( 2) F 3 /106. BD*( 1) P 1 -Cl 6 4.27 0.51 0.043 33. LP ( 3) F 3 / 44. RY*( 2) P 1 0.76 0.82 0.022 33. LP ( 3) F 3 / 45. RY*( 3) P 1 4.63 1.02 0.062 33. LP ( 3) F 3 /104. BD*( 1) P 1 -Cl 4 5.70 0.51 0.050 33. LP ( 3) F 3 /105. BD*( 1) P 1 -Cl 5 1.42 0.51 0.025 33. LP ( 3) F 3 /106. BD*( 1) P 1 -Cl 6 1.42 0.51 0.025 34. LP ( 1)Cl 4 / 44. RY*( 2) P 1 2.76 1.35 0.055 34. LP ( 1)Cl 4 / 48. RY*( 6) P 1 2.62 1.49 0.056 34. LP ( 1)Cl 4 /102. BD*( 1) P 1 - F 2 0.84 1.28 0.031 34. LP ( 1)Cl 4 /103. BD*( 1) P 1 - F 3 0.84 1.28 0.031 34. LP ( 1)Cl 4 /105. BD*( 1) P 1 -Cl 5 1.65 1.05 0.039 34. LP ( 1)Cl 4 /106. BD*( 1) P 1 -Cl 6 1.65 1.05 0.039 35. LP ( 2)Cl 4 / 45. RY*( 3) P 1 2.01 0.94 0.039 35. LP ( 2)Cl 4 /102. BD*( 1) P 1 - F 2 3.80 0.66 0.047 35. LP ( 2)Cl 4 /103. BD*( 1) P 1 - F 3 3.80 0.66 0.047 36. LP ( 3)Cl 4 / 43. RY*( 1) P 1 4.52 0.74 0.052 36. LP ( 3)Cl 4 /105. BD*( 1) P 1 -Cl 5 5.70 0.43 0.045 36. LP ( 3)Cl 4 /106. BD*( 1) P 1 -Cl 6 5.70 0.43 0.045 37. LP ( 1)Cl 5 / 43. RY*( 1) P 1 2.07 1.35 0.048 37. LP ( 1)Cl 5 / 44. RY*( 2) P 1 0.69 1.35 0.027 37. LP ( 1)Cl 5 / 48. RY*( 6) P 1 0.65 1.49 0.028 37. LP ( 1)Cl 5 / 49. RY*( 7) P 1 1.96 1.49 0.048 37. LP ( 1)Cl 5 /102. BD*( 1) P 1 - F 2 0.84 1.28 0.031 37. LP ( 1)Cl 5 /103. BD*( 1) P 1 - F 3 0.84 1.28 0.031 37. LP ( 1)Cl 5 /104. BD*( 1) P 1 -Cl 4 1.65 1.05 0.039 37. LP ( 1)Cl 5 /106. BD*( 1) P 1 -Cl 6 1.65 1.05 0.039 38. LP ( 2)Cl 5 / 45. RY*( 3) P 1 0.50 0.94 0.019 38. LP ( 2)Cl 5 / 46. RY*( 4) P 1 1.51 0.94 0.034 38. LP ( 2)Cl 5 /102. BD*( 1) P 1 - F 2 3.80 0.66 0.047 38. LP ( 2)Cl 5 /103. BD*( 1) P 1 - F 3 3.80 0.66 0.047 39. LP ( 3)Cl 5 / 43. RY*( 1) P 1 1.13 0.74 0.026 39. LP ( 3)Cl 5 / 44. RY*( 2) P 1 3.39 0.74 0.045 39. LP ( 3)Cl 5 /104. BD*( 1) P 1 -Cl 4 5.70 0.43 0.045 39. LP ( 3)Cl 5 /106. BD*( 1) P 1 -Cl 6 5.70 0.43 0.045 40. LP ( 1)Cl 6 / 43. RY*( 1) P 1 2.07 1.35 0.048 40. LP ( 1)Cl 6 / 44. RY*( 2) P 1 0.69 1.35 0.027 40. LP ( 1)Cl 6 / 48. RY*( 6) P 1 0.65 1.49 0.028 40. LP ( 1)Cl 6 / 49. RY*( 7) P 1 1.96 1.49 0.048 40. LP ( 1)Cl 6 /102. BD*( 1) P 1 - F 2 0.84 1.28 0.031 40. LP ( 1)Cl 6 /103. BD*( 1) P 1 - F 3 0.84 1.28 0.031 40. LP ( 1)Cl 6 /104. BD*( 1) P 1 -Cl 4 1.65 1.05 0.039 40. LP ( 1)Cl 6 /105. BD*( 1) P 1 -Cl 5 1.65 1.05 0.039 41. LP ( 2)Cl 6 / 45. RY*( 3) P 1 0.50 0.94 0.019 41. LP ( 2)Cl 6 / 46. RY*( 4) P 1 1.51 0.94 0.034 41. LP ( 2)Cl 6 /102. BD*( 1) P 1 - F 2 3.80 0.66 0.047 41. LP ( 2)Cl 6 /103. BD*( 1) P 1 - F 3 3.80 0.66 0.047 42. LP ( 3)Cl 6 / 43. RY*( 1) P 1 1.13 0.74 0.026 42. LP ( 3)Cl 6 / 44. RY*( 2) P 1 3.39 0.74 0.045 42. LP ( 3)Cl 6 /104. BD*( 1) P 1 -Cl 4 5.70 0.43 0.045 42. LP ( 3)Cl 6 /105. BD*( 1) P 1 -Cl 5 5.70 0.43 0.045 102. BD*( 1) P 1 - F 2 / 47. RY*( 5) P 1 6.50 0.04 0.047 102. BD*( 1) P 1 - F 2 / 50. RY*( 8) P 1 0.99 0.07 0.025 102. BD*( 1) P 1 - F 2 / 52. RY*( 1) F 2 0.82 1.43 0.098 102. BD*( 1) P 1 - F 2 / 62. RY*( 1) F 3 1.09 1.43 0.113 103. BD*( 1) P 1 - F 3 / 47. RY*( 5) P 1 6.50 0.04 0.047 103. BD*( 1) P 1 - F 3 / 50. RY*( 8) P 1 0.99 0.07 0.025 103. BD*( 1) P 1 - F 3 / 52. RY*( 1) F 2 1.09 1.43 0.113 103. BD*( 1) P 1 - F 3 / 62. RY*( 1) F 3 0.82 1.43 0.098 104. BD*( 1) P 1 -Cl 4 / 44. RY*( 2) P 1 5.86 0.31 0.118 104. BD*( 1) P 1 -Cl 4 / 48. RY*( 6) P 1 1.28 0.44 0.073 104. BD*( 1) P 1 -Cl 4 / 50. RY*( 8) P 1 0.62 0.31 0.043 104. BD*( 1) P 1 -Cl 4 / 72. RY*( 1)Cl 4 3.10 0.60 0.134 104. BD*( 1) P 1 -Cl 4 / 76. RY*( 5)Cl 4 1.81 0.86 0.123 104. BD*( 1) P 1 -Cl 4 /102. BD*( 1) P 1 - F 2 26.21 0.23 0.166 104. BD*( 1) P 1 -Cl 4 /103. BD*( 1) P 1 - F 3 26.21 0.23 0.166 105. BD*( 1) P 1 -Cl 5 / 43. RY*( 1) P 1 4.40 0.31 0.102 105. BD*( 1) P 1 -Cl 5 / 44. RY*( 2) P 1 1.47 0.31 0.059 105. BD*( 1) P 1 -Cl 5 / 49. RY*( 7) P 1 0.96 0.44 0.064 105. BD*( 1) P 1 -Cl 5 / 50. RY*( 8) P 1 0.62 0.31 0.043 105. BD*( 1) P 1 -Cl 5 / 82. RY*( 1)Cl 5 3.10 0.60 0.134 105. BD*( 1) P 1 -Cl 5 / 86. RY*( 5)Cl 5 1.81 0.86 0.123 105. BD*( 1) P 1 -Cl 5 /102. BD*( 1) P 1 - F 2 26.21 0.23 0.166 105. BD*( 1) P 1 -Cl 5 /103. BD*( 1) P 1 - F 3 26.21 0.23 0.166 106. BD*( 1) P 1 -Cl 6 / 43. RY*( 1) P 1 4.40 0.31 0.102 106. BD*( 1) P 1 -Cl 6 / 44. RY*( 2) P 1 1.47 0.31 0.059 106. BD*( 1) P 1 -Cl 6 / 49. RY*( 7) P 1 0.96 0.44 0.064 106. BD*( 1) P 1 -Cl 6 / 50. RY*( 8) P 1 0.62 0.31 0.043 106. BD*( 1) P 1 -Cl 6 / 92. RY*( 1)Cl 6 3.10 0.60 0.134 106. BD*( 1) P 1 -Cl 6 / 96. RY*( 5)Cl 6 1.81 0.86 0.123 106. BD*( 1) P 1 -Cl 6 /102. BD*( 1) P 1 - F 2 26.21 0.23 0.166 106. BD*( 1) P 1 -Cl 6 /103. BD*( 1) P 1 - F 3 26.21 0.23 0.166 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2PCl3) 1. BD ( 1) P 1 - F 2 1.92837 -0.88698 103(g),104(g),105(g),106(g) 47(g),52(g) 2. BD ( 1) P 1 - F 3 1.92837 -0.88698 102(g),104(g),105(g),106(g) 47(g),62(g) 3. BD ( 1) P 1 -Cl 4 1.91090 -0.66649 102(g),103(g),105(g),106(g) 52(v),62(v),104(g),44(g) 4. BD ( 1) P 1 -Cl 5 1.91090 -0.66649 102(g),103(g),104(g),106(g) 52(v),62(v),105(g),43(g) 5. BD ( 1) P 1 -Cl 6 1.91090 -0.66649 102(g),103(g),104(g),105(g) 52(v),62(v),106(g),43(g) 6. CR ( 1) P 1 2.00000 -76.67785 7. CR ( 2) P 1 1.99979 -7.38634 102(g),103(g),104(g),105(g) 106(g) 8. CR ( 3) P 1 1.99997 -4.94897 9. CR ( 4) P 1 1.99997 -4.94897 10. CR ( 5) P 1 1.99998 -4.94468 11. CR ( 1) F 2 1.99997 -24.47643 103(v),47(v) 12. CR ( 1) F 3 1.99997 -24.47643 102(v),47(v) 13. CR ( 1)Cl 4 2.00000 -100.42599 14. CR ( 2)Cl 4 1.99972 -10.36915 44(v),48(v),105(v),106(v) 102(v),103(v) 15. CR ( 3)Cl 4 1.99999 -7.25606 16. CR ( 4)Cl 4 1.99991 -7.26384 17. CR ( 5)Cl 4 1.99998 -7.25443 18. CR ( 1)Cl 5 2.00000 -100.42599 19. CR ( 2)Cl 5 1.99972 -10.36915 43(v),104(v),106(v),49(v) 44(v),102(v),103(v) 20. CR ( 3)Cl 5 1.99993 -7.26190 21. CR ( 4)Cl 5 1.99997 -7.25800 22. CR ( 5)Cl 5 1.99998 -7.25443 23. CR ( 1)Cl 6 2.00000 -100.42599 24. CR ( 2)Cl 6 1.99972 -10.36915 43(v),104(v),105(v),49(v) 44(v),102(v),103(v) 25. CR ( 3)Cl 6 1.99993 -7.26190 26. CR ( 4)Cl 6 1.99997 -7.25800 27. CR ( 5)Cl 6 1.99998 -7.25443 28. LP ( 1) F 2 1.98016 -1.10629 103(v),47(v),50(v) 29. LP ( 2) F 2 1.95231 -0.44143 46(v),105(v),106(v),43(v) 30. LP ( 3) F 2 1.95231 -0.44143 104(v),45(v),105(v),106(v) 44(v) 31. LP ( 1) F 3 1.98016 -1.10629 102(v),47(v),50(v) 32. LP ( 2) F 3 1.95231 -0.44143 46(v),105(v),106(v),43(v) 33. LP ( 3) F 3 1.95231 -0.44143 104(v),45(v),105(v),106(v) 44(v) 34. LP ( 1)Cl 4 1.98768 -0.97567 44(v),48(v),105(v),106(v) 102(v),103(v) 35. LP ( 2)Cl 4 1.96707 -0.35876 102(v),103(v),45(v) 36. LP ( 3)Cl 4 1.91018 -0.36184 105(v),106(v),43(v) 37. LP ( 1)Cl 5 1.98768 -0.97567 43(v),49(v),104(v),106(v) 102(v),103(v),44(v),48(v) 38. LP ( 2)Cl 5 1.96707 -0.35876 102(v),103(v),46(v) 39. LP ( 3)Cl 5 1.91018 -0.36184 104(v),106(v),44(v),43(v) 40. LP ( 1)Cl 6 1.98768 -0.97567 43(v),49(v),104(v),105(v) 102(v),103(v),44(v),48(v) 41. LP ( 2)Cl 6 1.96707 -0.35876 102(v),103(v),46(v) 42. LP ( 3)Cl 6 1.91018 -0.36184 104(v),105(v),44(v),43(v) 43. RY*( 1) P 1 0.04373 0.37895 44. RY*( 2) P 1 0.04373 0.37895 45. RY*( 3) P 1 0.01906 0.57835 46. RY*( 4) P 1 0.01906 0.57835 47. RY*( 5) P 1 0.01743 0.35041 48. RY*( 6) P 1 0.00530 0.51286 49. RY*( 7) P 1 0.00530 0.51286 50. RY*( 8) P 1 0.00291 0.38067 51. RY*( 9) P 1 0.00000 3.28305 52. RY*( 1) F 2 0.00211 1.73389 53. RY*( 2) F 2 0.00026 1.33107 54. RY*( 3) F 2 0.00026 1.33107 55. RY*( 4) F 2 0.00022 2.78779 56. RY*( 5) F 2 0.00006 1.83249 57. RY*( 6) F 2 0.00006 1.83249 58. RY*( 7) F 2 0.00004 2.49652 59. RY*( 8) F 2 0.00000 1.87721 60. RY*( 9) F 2 0.00000 2.89417 61. RY*( 10) F 2 0.00000 1.87721 62. RY*( 1) F 3 0.00211 1.73389 63. RY*( 2) F 3 0.00026 1.33107 64. RY*( 3) F 3 0.00026 1.33107 65. RY*( 4) F 3 0.00022 2.78779 66. RY*( 5) F 3 0.00006 1.83249 67. RY*( 6) F 3 0.00006 1.83249 68. RY*( 7) F 3 0.00004 2.49652 69. RY*( 8) F 3 0.00000 1.87721 70. RY*( 9) F 3 0.00000 2.89417 71. RY*( 10) F 3 0.00000 1.87721 72. RY*( 1)Cl 4 0.00243 0.67353 73. RY*( 2)Cl 4 0.00099 0.89453 74. RY*( 3)Cl 4 0.00035 0.48003 75. RY*( 4)Cl 4 0.00033 0.75596 76. RY*( 5)Cl 4 0.00021 0.93091 77. RY*( 6)Cl 4 0.00011 0.91688 78. RY*( 7)Cl 4 0.00006 0.61545 79. RY*( 8)Cl 4 0.00003 0.82738 80. RY*( 9)Cl 4 0.00001 0.64368 81. RY*( 10)Cl 4 0.00000 4.04982 82. RY*( 1)Cl 5 0.00243 0.67353 83. RY*( 2)Cl 5 0.00099 0.89453 84. RY*( 3)Cl 5 0.00035 0.48003 85. RY*( 4)Cl 5 0.00033 0.75596 86. RY*( 5)Cl 5 0.00021 0.93091 87. RY*( 6)Cl 5 0.00011 0.91688 88. RY*( 7)Cl 5 0.00006 0.61545 89. RY*( 8)Cl 5 0.00003 0.82738 90. RY*( 9)Cl 5 0.00001 0.64368 91. RY*( 10)Cl 5 0.00000 4.04982 92. RY*( 1)Cl 6 0.00243 0.67353 93. RY*( 2)Cl 6 0.00099 0.89453 94. RY*( 3)Cl 6 0.00035 0.48003 95. RY*( 4)Cl 6 0.00033 0.75596 96. RY*( 5)Cl 6 0.00021 0.93091 97. RY*( 6)Cl 6 0.00011 0.91688 98. RY*( 7)Cl 6 0.00006 0.61545 99. RY*( 8)Cl 6 0.00003 0.82738 100. RY*( 9)Cl 6 0.00001 0.64368 101. RY*( 10)Cl 6 0.00000 4.04982 102. BD*( 1) P 1 - F 2 0.19200 0.30602 103(g),104(g),105(g),106(g) 47(g),62(v),50(g),52(g) 103. BD*( 1) P 1 - F 3 0.19200 0.30602 102(g),104(g),105(g),106(g) 47(g),52(v),50(g),62(g) 104. BD*( 1) P 1 -Cl 4 0.16251 0.07108 105(g),106(g),102(g),103(g) 44(g),72(g),76(g),48(g) 50(g) 105. BD*( 1) P 1 -Cl 5 0.16251 0.07108 104(g),106(g),102(g),103(g) 43(g),82(g),86(g),44(g) 49(g),50(g) 106. BD*( 1) P 1 -Cl 6 0.16251 0.07108 105(g),104(g),102(g),103(g) 43(g),92(g),96(g),44(g) 49(g),50(g) ------------------------------- Total Lewis 82.95227 ( 98.7527%) Valence non-Lewis 0.87152 ( 1.0375%) Rydberg non-Lewis 0.17621 ( 0.2098%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0113 -5.0036 -1.7742 -0.0066 0.0134 0.1601 Low frequencies --- 110.9301 110.9318 316.0447 Diagonal vibrational polarizability: 24.7215471 24.7223347 8.9129203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- 110.9301 110.9318 316.0447 Red. masses -- 29.5713 29.5713 26.6258 Frc consts -- 0.2144 0.2144 1.5669 IR Inten -- 0.3827 0.3826 4.9203 Atom AN X Y Z X Y Z X Y Z 1 15 -0.16 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.48 2 9 -0.41 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 0.48 3 9 -0.41 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 0.48 4 17 0.61 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 -0.32 5 17 -0.01 0.36 0.00 0.36 0.40 0.00 0.00 0.00 -0.32 6 17 -0.01 -0.36 0.00 -0.36 0.40 0.00 0.00 0.00 -0.32 4 5 6 E" E" A1' Frequencies -- 335.9082 335.9085 375.9983 Red. masses -- 22.1453 22.1453 34.3606 Frc consts -- 1.4722 1.4722 2.8621 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.63 0.00 0.00 0.00 -0.63 0.00 0.00 0.00 -0.14 3 9 0.63 0.00 0.00 0.00 0.63 0.00 0.00 0.00 0.14 4 17 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.57 0.00 5 17 0.00 0.00 -0.31 0.00 0.00 0.18 0.49 -0.28 0.00 6 17 0.00 0.00 0.31 0.00 0.00 0.18 -0.49 -0.28 0.00 7 8 9 E' E' E' Frequencies -- 387.1884 387.1908 606.4587 Red. masses -- 23.9455 23.9457 31.2207 Frc consts -- 2.1150 2.1151 6.7654 IR Inten -- 11.4981 11.4949 298.2335 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.16 0.00 -0.16 0.00 0.00 0.00 0.88 0.00 2 9 0.00 0.58 0.00 0.58 0.00 0.00 0.00 -0.15 0.00 3 9 0.00 0.58 0.00 0.58 0.00 0.00 0.00 -0.15 0.00 4 17 0.00 -0.43 0.00 0.10 0.00 0.00 0.00 -0.35 0.00 5 17 0.23 -0.03 0.00 -0.30 0.23 0.00 0.12 -0.13 0.00 6 17 -0.23 -0.03 0.00 -0.30 -0.23 0.00 -0.12 -0.13 0.00 10 11 12 E' A1' A2" Frequencies -- 606.4718 658.1094 928.2950 Red. masses -- 31.2205 19.1829 24.1234 Frc consts -- 6.7657 4.8951 12.2479 IR Inten -- 298.2399 0.0000 242.9544 Atom AN X Y Z X Y Z X Y Z 1 15 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.65 2 9 -0.15 0.00 0.00 0.00 0.00 0.70 0.00 0.00 -0.53 3 9 -0.15 0.00 0.00 0.00 0.00 -0.70 0.00 0.00 -0.53 4 17 -0.06 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 5 17 -0.28 0.12 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 6 17 -0.28 -0.12 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 173.87713 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1142.084921142.084921573.46417 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07584 0.07584 0.05505 Rotational constants (GHZ): 1.58022 1.58022 1.14699 Zero-point vibrational energy 30860.3 (Joules/Mol) 7.37578 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 159.60 159.61 454.72 483.30 483.30 (Kelvin) 540.98 557.08 557.08 872.56 872.58 946.87 1335.61 Zero-point correction= 0.011754 (Hartree/Particle) Thermal correction to Energy= 0.018639 Thermal correction to Enthalpy= 0.019583 Thermal correction to Gibbs Free Energy= -0.019213 Sum of electronic and zero-point Energies= -1921.679216 Sum of electronic and thermal Energies= -1921.672332 Sum of electronic and thermal Enthalpies= -1921.671387 Sum of electronic and thermal Free Energies= -1921.710183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.696 22.620 81.652 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.367 Rotational 0.889 2.981 25.547 Vibrational 9.919 16.658 14.738 Vibration 1 0.607 1.940 3.253 Vibration 2 0.607 1.940 3.253 Vibration 3 0.703 1.643 1.330 Vibration 4 0.717 1.604 1.232 Vibration 5 0.717 1.604 1.232 Vibration 6 0.747 1.521 1.055 Vibration 7 0.756 1.498 1.011 Vibration 8 0.756 1.498 1.011 Vibration 9 0.965 1.018 0.439 Vibration 10 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.687310D+09 8.837153 20.348296 Total V=0 0.175240D+15 14.243633 32.797177 Vib (Bot) 0.892302D-04 -4.049488 -9.324291 Vib (Bot) 1 0.184595D+01 0.266219 0.612993 Vib (Bot) 2 0.184592D+01 0.266213 0.612977 Vib (Bot) 3 0.596197D+00 -0.224610 -0.517185 Vib (Bot) 4 0.554209D+00 -0.256327 -0.590214 Vib (Bot) 5 0.554208D+00 -0.256327 -0.590215 Vib (Bot) 6 0.482209D+00 -0.316765 -0.729377 Vib (Bot) 7 0.464610D+00 -0.332912 -0.766557 Vib (Bot) 8 0.464606D+00 -0.332915 -0.766565 Vib (Bot) 9 0.244579D+00 -0.611581 -1.408217 Vib (Bot) 10 0.244570D+00 -0.611596 -1.408252 Vib (V=0) 0.227506D+02 1.356992 3.124590 Vib (V=0) 1 0.241246D+01 0.382461 0.880649 Vib (V=0) 2 0.241244D+01 0.382456 0.880638 Vib (V=0) 3 0.127811D+01 0.106567 0.245380 Vib (V=0) 4 0.124642D+01 0.095665 0.220278 Vib (V=0) 5 0.124642D+01 0.095665 0.220277 Vib (V=0) 6 0.119464D+01 0.077237 0.177845 Vib (V=0) 7 0.118254D+01 0.072816 0.167666 Vib (V=0) 8 0.118254D+01 0.072815 0.167663 Vib (V=0) 9 0.105661D+01 0.023916 0.055069 Vib (V=0) 10 0.105661D+01 0.023915 0.055066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.901195D+08 7.954819 18.316647 Rotational 0.854716D+05 4.931822 11.355940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000092750 3 9 0.000000000 0.000000000 -0.000092750 4 17 0.000072385 0.000041791 0.000000000 5 17 0.000000000 -0.000083583 0.000000000 6 17 -0.000072385 0.000041791 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092750 RMS 0.000046046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092750 RMS 0.000040734 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 --- 0.04825 0.05573 0.05738 0.11702 0.12805 Eigenvalues --- 0.13982 0.18187 0.21531 0.24171 0.25696 Eigenvalues --- 0.31197 0.32032 Angle between quadratic step and forces= 15.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05813 0.00009 0.00000 0.00024 0.00024 3.05837 R2 3.05813 0.00009 0.00000 0.00024 0.00024 3.05837 R3 3.87282 0.00008 0.00000 0.00039 0.00039 3.87321 R4 3.87282 0.00008 0.00000 0.00039 0.00039 3.87321 R5 3.87282 0.00008 0.00000 0.00039 0.00039 3.87321 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-7.072644D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6183 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6183 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.0494 -DE/DX = 0.0001 ! ! R4 R(1,5) 2.0494 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.0494 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 120.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(2,1,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 90.0 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|6-31G(d,p)|Cl3F2P1|ML94 18|07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||phorphorus 2 optimization||0,1|P,0.,0.,0.|F,0.,0., 1.6182941991|F,0.,0.,-1.6182941991|Cl,1.7748386284,1.0247035577,0.|Cl, -0.0000000019,-2.0494071187,0.|Cl,-1.7748386265,1.024703561,0.||Versio n=EM64W-G09RevD.01|State=1-A1'|HF=-1921.6909704|RMSD=1.796e-009|RMSF=4 .605e-005|ZeroPoint=0.0117541|Thermal=0.0186388|Dipole=0.,0.,0.|Dipole Deriv=2.7784446,-0.0000061,0.,-0.0000061,2.7784516,0.,0.,0.,2.2658541, -0.5488275,-0.0000004,0.0000086,-0.0000004,-0.5488271,0.000005,0.00000 09,0.0000005,-0.9067536,-0.5488275,-0.0000004,-0.0000086,-0.0000004,-0 .5488271,-0.000005,-0.0000009,-0.0000005,-0.9067536,-0.7329274,-0.2990 907,0.,-0.2990907,-0.3875673,0.,0.,0.,-0.1507894,-0.2148881,-0.0000085 ,0.,-0.0000007,-0.9056323,0.,0.,0.,-0.1507841,-0.7329503,0.2991026,0., 0.2990948,-0.3875702,0.,0.,0.,-0.1507841|Polar=59.5716996,0.0006004,59 .5710063,0.,0.,33.8730389|PG=D03H [O(P1),C3(F1.F1),3C2(Cl1)]|NImag=0|| 0.33474348,-0.00000795,0.33475266,0.,0.,0.58692001,-0.04583484,0.00000 145,0.00000045,0.06154486,0.00000145,-0.04583651,0.00000026,-0.0000002 3,0.06154513,-0.00000473,-0.00000273,-0.25884704,0.00000036,0.00000021 ,0.30492833,-0.04583484,0.00000145,-0.00000045,0.00566357,-0.00000027, 0.00000039,0.06154486,0.00000145,-0.04583651,-0.00000026,-0.00000027,0 .00566388,0.00000022,-0.00000023,0.06154513,0.00000473,0.00000273,-0.2 5884704,-0.00000039,-0.00000022,-0.00204462,-0.00000036,-0.00000021,0. 30492833,-0.10545129,-0.04231098,0.,-0.01528753,-0.01413879,0.01444678 ,-0.01528753,-0.01413879,-0.01444678,0.14256367,-0.04231098,-0.0565947 7,0.,-0.01413879,0.00103853,0.00834085,-0.01413879,0.00103853,-0.00834 085,0.07523681,0.05568768,0.,0.,-0.02307577,0.02548144,0.01471172,-0.0 1467821,-0.02548144,-0.01471172,-0.01467821,0.,0.,0.04843030,-0.032164 85,0.00000001,0.,0.00920121,-0.00000015,-0.00000002,0.00920121,-0.0000 0015,0.00000002,0.00075689,-0.00663775,0.,0.01224969,-0.00000077,-0.12 988503,0.,0.00000006,-0.02344998,-0.01667937,0.00000006,-0.02344998,0. 01667937,-0.00265891,-0.00461054,0.,0.,0.18600166,0.,0.,-0.02307543,-0 .00000010,-0.02942350,-0.01467872,0.00000010,0.02942350,-0.01467872,0. ,0.,0.00200094,0.,0.,0.04843030,-0.10545531,0.04231350,0.,-0.01528722, 0.01413846,-0.01444477,-0.01528722,0.01413846,0.01444477,-0.00729425,0 .00198942,0.,0.00075689,0.00265891,0.,0.14256367,0.04231428,-0.0565945 6,0.,0.01413826,0.00103845,0.00833967,0.01413826,0.00103845,-0.0083396 7,-0.00198942,0.00344061,0.,0.00663775,-0.00461054,0.,-0.07523681,0.05 568768,0.,0.,-0.02307543,-0.02548155,0.01471167,-0.01467872,0.02548155 ,-0.01471167,-0.01467872,0.,0.,0.00200094,0.,0.,0.00200094,0.,0.,0.048 43030||0.,0.,0.,0.,0.,-0.00009275,0.,0.,0.00009275,-0.00007238,-0.0000 4179,0.,0.,0.00008358,0.,0.00007238,-0.00004179,0.|||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 11:52:29 2019.