Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7304. 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=\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.10508 0.04644 -0.02756 Cl -3.12508 1.81313 -0.02756 Cl -0.06508 0.04644 -0.02756 F -2.92008 -1.36518 -0.02756 F -2.10508 0.04644 1.60244 F -2.10508 0.04644 -1.65756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.04 estimate D2E/DX2 ! ! R2 R(1,3) 2.04 estimate D2E/DX2 ! ! R3 R(1,4) 1.63 estimate D2E/DX2 ! ! R4 R(1,5) 1.63 estimate D2E/DX2 ! ! R5 R(1,6) 1.63 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(5,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(5,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,6,3) 120.0 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D5 D(2,1,6,4) -120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,4) -120.0 estimate D2E/DX2 ! ! D7 D(3,1,6,4) 120.0 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 -2.105083 0.046440 -0.027557 2 17 0 -3.125083 1.813131 -0.027557 3 17 0 -0.065083 0.046440 -0.027557 4 9 0 -2.920083 -1.365182 -0.027557 5 9 0 -2.105083 0.046440 1.602443 6 9 0 -2.105083 0.046440 -1.657557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.040000 0.000000 3 Cl 2.040000 3.533384 0.000000 4 F 1.630000 3.184918 3.184918 0.000000 5 F 1.630000 2.611226 2.611226 2.305168 0.000000 6 F 1.630000 2.611226 2.611226 2.305168 3.260000 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.263289 2 17 0 0.000000 -1.766692 -0.756711 3 17 0 0.000000 1.766692 -0.756711 4 9 0 0.000000 0.000000 1.893289 5 9 0 -1.630000 0.000000 0.263289 6 9 0 1.630000 0.000000 0.263289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3629825 1.5830529 1.5258604 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 532.2631413380 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.96D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) Virtual (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35052430 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58874-101.58874 -77.36895 -24.76024 -24.72772 Alpha occ. eigenvalues -- -24.72772 -9.50852 -9.50852 -7.27197 -7.27195 Alpha occ. eigenvalues -- -7.26319 -7.26318 -7.26149 -7.26149 -6.80361 Alpha occ. eigenvalues -- -4.96835 -4.96785 -4.96671 -1.27174 -1.22329 Alpha occ. eigenvalues -- -1.21268 -0.90193 -0.88029 -0.68448 -0.57341 Alpha occ. eigenvalues -- -0.56763 -0.54656 -0.50069 -0.47762 -0.46793 Alpha occ. eigenvalues -- -0.46390 -0.42627 -0.42473 -0.40883 -0.38673 Alpha occ. eigenvalues -- -0.36699 -0.35876 -0.34739 Alpha virt. eigenvalues -- -0.08730 -0.00534 -0.00116 0.13236 0.21766 Alpha virt. eigenvalues -- 0.22658 0.28006 0.33484 0.34649 0.36815 Alpha virt. eigenvalues -- 0.44093 0.44324 0.46059 0.47544 0.48524 Alpha virt. eigenvalues -- 0.51114 0.53005 0.57728 0.64285 0.64728 Alpha virt. eigenvalues -- 0.79931 0.81879 0.82245 0.82359 0.84259 Alpha virt. eigenvalues -- 0.86749 0.88103 0.89252 0.95692 1.12571 Alpha virt. eigenvalues -- 1.13513 1.16879 1.17700 1.22091 1.27753 Alpha virt. eigenvalues -- 1.28106 1.28119 1.36552 1.39249 1.42200 Alpha virt. eigenvalues -- 1.52383 1.69501 1.76257 1.77073 1.80737 Alpha virt. eigenvalues -- 1.82262 1.82490 1.85440 1.86314 1.86429 Alpha virt. eigenvalues -- 1.94315 1.95751 1.97218 2.05205 2.07548 Alpha virt. eigenvalues -- 2.53823 2.58083 2.87011 3.58851 3.86475 Alpha virt. eigenvalues -- 4.19520 4.22222 4.39740 4.70584 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -101.58874-101.58874 -77.36895 -24.76024 -24.72772 1 1 P 1S 0.00000 0.00000 0.99627 0.00001 0.00000 2 2S -0.00002 0.00000 0.01418 0.00002 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 4 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00001 -0.00015 0.00000 6 3S 0.00012 0.00000 -0.02676 -0.00005 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00039 8 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 9 3PZ -0.00006 0.00000 0.00002 0.00056 0.00000 10 4S -0.00031 0.00000 0.00318 -0.00193 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00219 12 4PY 0.00000 0.00016 0.00000 0.00000 0.00000 13 4PZ 0.00007 0.00000 -0.00027 -0.00096 0.00000 14 5XX -0.00009 0.00000 0.00945 0.00007 0.00000 15 5YY 0.00005 0.00000 0.00945 0.00012 0.00000 16 5ZZ -0.00001 0.00000 0.00943 0.00075 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 19 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 20 2 Cl 1S 0.70428 0.70428 0.00000 0.00000 0.00000 21 2S 0.01073 0.01072 0.00000 -0.00001 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00003 0.00003 -0.00001 -0.00001 0.00000 24 2PZ 0.00002 0.00002 0.00000 0.00000 0.00000 25 3S -0.01488 -0.01488 0.00010 -0.00007 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00002 -0.00004 0.00016 0.00006 0.00000 28 3PZ -0.00002 -0.00002 0.00007 -0.00001 0.00000 29 4S 0.00120 0.00124 -0.00019 0.00031 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019 31 4PY 0.00004 0.00007 0.00005 0.00005 0.00000 32 4PZ 0.00003 0.00004 0.00012 0.00028 0.00000 33 5XX 0.00535 0.00533 -0.00001 -0.00002 0.00000 34 5YY 0.00534 0.00532 0.00006 0.00000 0.00000 35 5ZZ 0.00535 0.00533 0.00003 0.00003 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 38 5YZ -0.00001 -0.00001 0.00006 0.00006 0.00000 39 3 Cl 1S 0.70428 -0.70428 0.00000 0.00000 0.00000 40 2S 0.01073 -0.01072 0.00000 -0.00001 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY -0.00003 0.00003 0.00001 0.00001 0.00000 43 2PZ 0.00002 -0.00002 0.00000 0.00000 0.00000 44 3S -0.01488 0.01488 0.00010 -0.00007 0.00000 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 3PY 0.00002 -0.00004 -0.00016 -0.00006 0.00000 47 3PZ -0.00002 0.00002 0.00007 -0.00001 0.00000 48 4S 0.00120 -0.00124 -0.00019 0.00031 0.00000 49 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019 50 4PY -0.00004 0.00007 -0.00005 -0.00005 0.00000 51 4PZ 0.00003 -0.00004 0.00012 0.00028 0.00000 52 5XX 0.00535 -0.00533 -0.00001 -0.00002 0.00000 53 5YY 0.00534 -0.00532 0.00006 0.00000 0.00000 54 5ZZ 0.00535 -0.00533 0.00003 0.00003 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 57 5YZ 0.00001 -0.00001 -0.00006 -0.00006 0.00000 58 4 F 1S 0.00001 0.00000 -0.00001 0.99291 0.00000 59 2S 0.00003 0.00000 -0.00006 0.01912 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00001 0.00000 0.00008 -0.00065 0.00000 63 3S -0.00007 0.00000 0.00056 0.01680 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.00009 65 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 66 3PZ 0.00001 0.00000 -0.00027 0.00024 0.00000 67 4XX 0.00003 0.00000 0.00000 -0.00838 0.00000 68 4YY 0.00003 0.00000 0.00001 -0.00838 0.00000 69 4ZZ 0.00002 0.00000 -0.00029 -0.00873 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 72 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 5 F 1S -0.00001 0.00000 0.00002 0.00000 0.70200 74 2S -0.00007 0.00000 0.00010 -0.00019 0.01306 75 2PX -0.00002 0.00000 -0.00007 0.00001 0.00042 76 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 78 3S 0.00021 0.00000 0.00003 0.00084 0.01345 79 3PX 0.00005 0.00000 0.00023 0.00004 0.00004 80 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 81 3PZ 0.00001 0.00000 0.00003 -0.00002 0.00002 82 4XX -0.00004 0.00000 -0.00016 -0.00018 -0.00639 83 4YY -0.00007 0.00000 0.00013 -0.00012 -0.00629 84 4ZZ -0.00007 0.00000 0.00012 -0.00022 -0.00628 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 F 1S -0.00001 0.00000 0.00002 0.00000 -0.70200 89 2S -0.00007 0.00000 0.00010 -0.00019 -0.01306 90 2PX 0.00002 0.00000 0.00007 -0.00001 0.00042 91 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00000 0.00000 0.00371 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00350 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.42525 97 4XX 0.00000 0.00410 98 4YY 0.00000 0.00016 0.00055 99 4ZZ 0.00000 0.00016 0.00018 0.00068 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00172 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 4XZ 0.00168 102 4YZ 0.00000 0.00005 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98927 3 2PX 1.98921 4 2PY 1.98945 5 2PZ 1.98896 6 3S 1.15854 7 3PX 0.57790 8 3PY 0.70863 9 3PZ 0.60130 10 4S 0.04143 11 4PX 0.06619 12 4PY 0.13023 13 4PZ 0.16051 14 5XX 0.10629 15 5YY 0.07553 16 5ZZ 0.05149 17 5XY 0.06501 18 5XZ 0.07014 19 5YZ 0.08575 20 2 Cl 1S 1.99865 21 2S 1.98839 22 2PX 1.99265 23 2PY 1.98950 24 2PZ 1.99116 25 3S 1.47478 26 3PX 1.35525 27 3PY 1.06262 28 3PZ 1.21160 29 4S 0.54206 30 4PX 0.61425 31 4PY 0.36945 32 4PZ 0.53462 33 5XX -0.02359 34 5YY 0.00542 35 5ZZ -0.01301 36 5XY 0.00266 37 5XZ 0.00092 38 5YZ 0.00929 39 3 Cl 1S 1.99865 40 2S 1.98839 41 2PX 1.99265 42 2PY 1.98950 43 2PZ 1.99116 44 3S 1.47478 45 3PX 1.35525 46 3PY 1.06262 47 3PZ 1.21160 48 4S 0.54206 49 4PX 0.61425 50 4PY 0.36945 51 4PZ 0.53462 52 5XX -0.02359 53 5YY 0.00542 54 5ZZ -0.01301 55 5XY 0.00266 56 5XZ 0.00092 57 5YZ 0.00929 58 4 F 1S 1.99307 59 2S 0.96403 60 2PX 1.19429 61 2PY 1.13393 62 2PZ 0.96238 63 3S 0.93068 64 3PX 0.73453 65 3PY 0.71428 66 3PZ 0.56860 67 4XX 0.01010 68 4YY 0.01215 69 4ZZ 0.04337 70 4XY 0.00014 71 4XZ 0.00323 72 4YZ 0.00376 73 5 F 1S 1.99306 74 2S 0.95659 75 2PX 0.96707 76 2PY 1.17066 77 2PZ 1.16498 78 3S 0.94219 79 3PX 0.57335 80 3PY 0.74939 81 3PZ 0.74659 82 4XX 0.04050 83 4YY 0.01025 84 4ZZ 0.01012 85 4XY 0.00341 86 4XZ 0.00334 87 4YZ 0.00038 88 6 F 1S 1.99306 89 2S 0.95659 90 2PX 0.96707 91 2PY 1.17066 92 2PZ 1.16498 93 3S 0.94219 94 3PX 0.57335 95 3PY 0.74939 96 3PZ 0.74659 97 4XX 0.04050 98 4YY 0.01025 99 4ZZ 0.01012 100 4XY 0.00341 101 4XZ 0.00334 102 4YZ 0.00038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.528503 0.251596 0.251596 0.319225 0.251732 0.251732 2 Cl 0.251596 16.990992 -0.037922 -0.015357 -0.041325 -0.041325 3 Cl 0.251596 -0.037922 16.990992 -0.015357 -0.041325 -0.041325 4 F 0.319225 -0.015357 -0.015357 9.036451 -0.028214 -0.028214 5 F 0.251732 -0.041325 -0.041325 -0.028214 9.190837 0.000179 6 F 0.251732 -0.041325 -0.041325 -0.028214 0.000179 9.190837 Mulliken charges: 1 1 P 1.145616 2 Cl -0.106659 3 Cl -0.106659 4 F -0.268533 5 F -0.331883 6 F -0.331883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.145616 2 Cl -0.106659 3 Cl -0.106659 4 F -0.268533 5 F -0.331883 6 F -0.331883 Electronic spatial extent (au): = 859.7339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4818 Tot= 0.4818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4959 YY= -49.9114 ZZ= -52.0788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0005 YY= 2.5840 ZZ= 0.4165 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.8705 XYY= 0.0000 XXY= 0.0000 XXZ= 3.6131 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1703 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.5229 YYYY= -484.6881 ZZZZ= -247.0340 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.4334 XXZZ= -74.4785 YYZZ= -117.9259 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.322631413380D+02 E-N=-4.775316287724D+03 KE= 1.555140666671D+03 Symmetry A1 KE= 8.702400171410D+02 Symmetry A2 KE= 5.216083780636D+01 Symmetry B1 KE= 1.758976304144D+02 Symmetry B2 KE= 4.568421813089D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.588740 136.906592 2 (B2)--O -101.588739 136.906738 3 (A1)--O -77.368948 106.048469 4 (A1)--O -24.760240 37.080629 5 (B1)--O -24.727716 37.076919 6 (A1)--O -24.727715 37.082912 7 (B2)--O -9.508521 21.543516 8 (A1)--O -9.508519 21.544020 9 (B2)--O -7.271973 20.532292 10 (A1)--O -7.271953 20.535813 11 (B2)--O -7.263193 20.549928 12 (A1)--O -7.263182 20.551674 13 (A2)--O -7.261490 20.552187 14 (B1)--O -7.261488 20.552233 15 (A1)--O -6.803610 15.712977 16 (A1)--O -4.968352 14.725452 17 (B2)--O -4.967847 14.729845 18 (B1)--O -4.966715 14.722693 19 (A1)--O -1.271741 3.486980 20 (B1)--O -1.223287 3.749076 21 (A1)--O -1.212675 3.898149 22 (A1)--O -0.901925 2.998156 23 (B2)--O -0.880291 3.031390 24 (A1)--O -0.684481 3.200755 25 (B1)--O -0.573408 3.013794 26 (A1)--O -0.567631 2.844907 27 (B2)--O -0.546563 2.485215 28 (B1)--O -0.500691 2.847528 29 (A2)--O -0.477625 2.760725 30 (B2)--O -0.467926 3.057906 31 (A1)--O -0.463901 3.065468 32 (A1)--O -0.426267 3.040972 33 (B1)--O -0.424733 3.367857 34 (B2)--O -0.408833 3.139725 35 (A1)--O -0.386734 2.396084 36 (B2)--O -0.366987 2.444535 37 (B1)--O -0.358755 2.618716 38 (A2)--O -0.347388 2.767507 39 (A1)--V -0.087296 3.792743 40 (B2)--V -0.005340 2.999687 41 (A1)--V -0.001160 2.771650 42 (B1)--V 0.132363 2.874582 43 (B2)--V 0.217662 1.657410 44 (A1)--V 0.226578 1.698583 45 (A1)--V 0.280062 2.335804 46 (B1)--V 0.334842 2.965067 47 (B2)--V 0.346488 2.336202 48 (A1)--V 0.368146 2.472625 49 (A1)--V 0.440931 2.521348 50 (A2)--V 0.443239 3.030753 51 (B1)--V 0.460589 2.719814 52 (B2)--V 0.475443 2.599987 53 (A2)--V 0.485235 2.111809 54 (B1)--V 0.511142 2.618315 55 (B2)--V 0.530054 2.193000 56 (A1)--V 0.577278 2.623452 57 (B2)--V 0.642848 3.075730 58 (A1)--V 0.647277 2.747018 59 (A1)--V 0.799311 2.669958 60 (B2)--V 0.818786 2.649354 61 (A2)--V 0.822446 2.625299 62 (B1)--V 0.823589 2.630674 63 (B2)--V 0.842588 2.843357 64 (A1)--V 0.867492 2.901166 65 (A2)--V 0.881025 2.651983 66 (B1)--V 0.892518 2.752934 67 (A1)--V 0.956925 2.926764 68 (B1)--V 1.125707 4.113893 69 (A1)--V 1.135126 4.095455 70 (B2)--V 1.168788 3.311081 71 (A1)--V 1.176999 4.099308 72 (A1)--V 1.220911 3.163591 73 (A2)--V 1.277527 4.404811 74 (B2)--V 1.281061 4.465197 75 (B1)--V 1.281189 4.274452 76 (A1)--V 1.365518 4.351281 77 (B1)--V 1.392493 4.224616 78 (B2)--V 1.422003 4.504641 79 (A1)--V 1.523828 3.170781 80 (A1)--V 1.695006 2.984218 81 (B1)--V 1.762572 2.816953 82 (A2)--V 1.770728 2.811479 83 (B2)--V 1.807370 2.997361 84 (A2)--V 1.822620 2.841514 85 (A1)--V 1.824904 3.031120 86 (B1)--V 1.854401 3.404648 87 (A1)--V 1.863135 3.348239 88 (B2)--V 1.864289 3.044157 89 (A1)--V 1.943149 3.289604 90 (B2)--V 1.957509 3.324285 91 (B1)--V 1.972183 3.486470 92 (A2)--V 2.052051 3.350782 93 (B1)--V 2.075477 3.384401 94 (B1)--V 2.538229 5.717132 95 (A1)--V 2.580829 6.295682 96 (A1)--V 2.870114 5.946906 97 (A1)--V 3.588514 9.466369 98 (A1)--V 3.864751 11.139242 99 (A1)--V 4.195202 14.123354 100 (B2)--V 4.222222 14.835572 101 (A1)--V 4.397397 13.197505 102 (B1)--V 4.705836 13.386514 Total kinetic energy from orbitals= 1.555140666671D+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: Title Card Required Storage needed: 31740 in NPA, 41977 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 -76.33212 2 P 1 S Cor( 2S) 1.99977 -7.77536 3 P 1 S Val( 3S) 0.99310 -0.50413 4 P 1 S Ryd( 4S) 0.00243 0.39769 5 P 1 S Ryd( 5S) 0.00003 3.28772 6 P 1 px Cor( 2p) 1.99998 -4.95961 7 P 1 px Val( 3p) 0.46287 -0.07376 8 P 1 px Ryd( 4p) 0.01393 0.33805 9 P 1 py Cor( 2p) 1.99997 -4.96397 10 P 1 py Val( 3p) 0.71463 -0.23699 11 P 1 py Ryd( 4p) 0.01805 0.27853 12 P 1 pz Cor( 2p) 1.99998 -4.96310 13 P 1 pz Val( 3p) 0.56428 -0.17631 14 P 1 pz Ryd( 4p) 0.01369 0.31170 15 P 1 dxy Ryd( 3d) 0.01905 0.57253 16 P 1 dxz Ryd( 3d) 0.01899 0.59296 17 P 1 dyz Ryd( 3d) 0.02955 0.63124 18 P 1 dx2y2 Ryd( 3d) 0.03382 0.82373 19 P 1 dz2 Ryd( 3d) 0.02021 0.79013 20 Cl 2 S Cor( 1S) 2.00000 -100.43007 21 Cl 2 S Cor( 2S) 1.99974 -10.40219 22 Cl 2 S Val( 3S) 1.90192 -1.04714 23 Cl 2 S Ryd( 4S) 0.00119 0.60413 24 Cl 2 S Ryd( 5S) 0.00003 4.19298 25 Cl 2 px Cor( 2p) 1.99998 -7.25932 26 Cl 2 px Val( 3p) 1.96798 -0.36313 27 Cl 2 px Ryd( 4p) 0.00051 0.47023 28 Cl 2 py Cor( 2p) 1.99994 -7.26700 29 Cl 2 py Val( 3p) 1.55172 -0.37267 30 Cl 2 py Ryd( 4p) 0.00132 0.47649 31 Cl 2 pz Cor( 2p) 1.99997 -7.26301 32 Cl 2 pz Val( 3p) 1.78941 -0.36809 33 Cl 2 pz Ryd( 4p) 0.00063 0.46811 34 Cl 2 dxy Ryd( 3d) 0.00136 0.85889 35 Cl 2 dxz Ryd( 3d) 0.00047 0.83576 36 Cl 2 dyz Ryd( 3d) 0.00325 0.94965 37 Cl 2 dx2y2 Ryd( 3d) 0.00268 0.94551 38 Cl 2 dz2 Ryd( 3d) 0.00114 0.85545 39 Cl 3 S Cor( 1S) 2.00000 -100.43007 40 Cl 3 S Cor( 2S) 1.99974 -10.40219 41 Cl 3 S Val( 3S) 1.90192 -1.04714 42 Cl 3 S Ryd( 4S) 0.00119 0.60413 43 Cl 3 S Ryd( 5S) 0.00003 4.19298 44 Cl 3 px Cor( 2p) 1.99998 -7.25932 45 Cl 3 px Val( 3p) 1.96798 -0.36313 46 Cl 3 px Ryd( 4p) 0.00051 0.47023 47 Cl 3 py Cor( 2p) 1.99994 -7.26700 48 Cl 3 py Val( 3p) 1.55172 -0.37267 49 Cl 3 py Ryd( 4p) 0.00132 0.47649 50 Cl 3 pz Cor( 2p) 1.99997 -7.26301 51 Cl 3 pz Val( 3p) 1.78941 -0.36809 52 Cl 3 pz Ryd( 4p) 0.00063 0.46811 53 Cl 3 dxy Ryd( 3d) 0.00136 0.85889 54 Cl 3 dxz Ryd( 3d) 0.00047 0.83576 55 Cl 3 dyz Ryd( 3d) 0.00325 0.94965 56 Cl 3 dx2y2 Ryd( 3d) 0.00268 0.94551 57 Cl 3 dz2 Ryd( 3d) 0.00114 0.85545 58 F 4 S Cor( 1S) 1.99997 -24.52794 59 F 4 S Val( 2S) 1.90795 -1.35884 60 F 4 S Ryd( 3S) 0.00075 1.90481 61 F 4 S Ryd( 4S) 0.00011 3.94940 62 F 4 px Val( 2p) 1.96305 -0.45746 63 F 4 px Ryd( 3p) 0.00031 1.38953 64 F 4 py Val( 2p) 1.91598 -0.45927 65 F 4 py Ryd( 3p) 0.00008 1.37664 66 F 4 pz Val( 2p) 1.72981 -0.50363 67 F 4 pz Ryd( 3p) 0.00011 1.69895 68 F 4 dxy Ryd( 3d) 0.00003 1.78366 69 F 4 dxz Ryd( 3d) 0.00179 1.89853 70 F 4 dyz Ryd( 3d) 0.00191 1.87894 71 F 4 dx2y2 Ryd( 3d) 0.00005 1.81795 72 F 4 dz2 Ryd( 3d) 0.00275 2.31547 73 F 5 S Cor( 1S) 1.99997 -24.49152 74 F 5 S Val( 2S) 1.91276 -1.33715 75 F 5 S Ryd( 3S) 0.00176 1.57832 76 F 5 S Ryd( 4S) 0.00021 3.71720 77 F 5 px Val( 2p) 1.73920 -0.47759 78 F 5 px Ryd( 3p) 0.00019 2.05417 79 F 5 py Val( 2p) 1.95547 -0.43845 80 F 5 py Ryd( 3p) 0.00014 1.29552 81 F 5 pz Val( 2p) 1.94584 -0.43708 82 F 5 pz Ryd( 3p) 0.00024 1.29216 83 F 5 dxy Ryd( 3d) 0.00184 1.90597 84 F 5 dxz Ryd( 3d) 0.00182 1.91198 85 F 5 dyz Ryd( 3d) 0.00006 1.83107 86 F 5 dx2y2 Ryd( 3d) 0.00203 2.25133 87 F 5 dz2 Ryd( 3d) 0.00071 1.96660 88 F 6 S Cor( 1S) 1.99997 -24.49152 89 F 6 S Val( 2S) 1.91276 -1.33715 90 F 6 S Ryd( 3S) 0.00176 1.57832 91 F 6 S Ryd( 4S) 0.00021 3.71720 92 F 6 px Val( 2p) 1.73920 -0.47759 93 F 6 px Ryd( 3p) 0.00019 2.05417 94 F 6 py Val( 2p) 1.95547 -0.43845 95 F 6 py Ryd( 3p) 0.00014 1.29552 96 F 6 pz Val( 2p) 1.94584 -0.43708 97 F 6 pz Ryd( 3p) 0.00024 1.29216 98 F 6 dxy Ryd( 3d) 0.00184 1.90597 99 F 6 dxz Ryd( 3d) 0.00182 1.91198 100 F 6 dyz Ryd( 3d) 0.00006 1.83107 101 F 6 dx2y2 Ryd( 3d) 0.00203 2.25133 102 F 6 dz2 Ryd( 3d) 0.00071 1.96660 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.09566 9.99971 2.73488 0.16975 12.90434 Cl 2 -0.22324 9.99963 7.21103 0.01259 17.22324 Cl 3 -0.22324 9.99963 7.21103 0.01259 17.22324 F 4 -0.52464 1.99997 7.51679 0.00789 9.52464 F 5 -0.56227 1.99997 7.55327 0.00903 9.56227 F 6 -0.56227 1.99997 7.55327 0.00903 9.56227 ======================================================================= * Total * 0.00000 35.99889 39.78026 0.22086 76.00000 Natural Population -------------------------------------------------------- Core 35.99889 ( 99.9969% of 36) Valence 39.78026 ( 99.4506% of 40) Natural Minimal Basis 75.77914 ( 99.7094% of 76) Natural Rydberg Basis 0.22086 ( 0.2906% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.99)3p( 1.74)3d( 0.12)4p( 0.05) Cl 2 [core]3S( 1.90)3p( 5.31)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.31)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 5 [core]2S( 1.91)2p( 5.64)3d( 0.01) F 6 [core]2S( 1.91)2p( 5.64)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 75.00548 0.99452 18 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99888 ( 99.997% of 36) Valence Lewis 39.00660 ( 97.517% of 40) ================== ============================ Total Lewis 75.00548 ( 98.691% of 76) ----------------------------------------------------- Valence non-Lewis 0.83069 ( 1.093% of 76) Rydberg non-Lewis 0.16382 ( 0.216% of 76) ================== ============================ Total non-Lewis 0.99452 ( 1.309% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90944) BD ( 1) P 1 -Cl 2 ( 31.86%) 0.5644* P 1 s( 19.97%)p 3.24( 64.70%)d 0.77( 15.33%) 0.0000 0.0001 0.4462 0.0260 0.0031 0.0000 0.0000 0.0000 0.0000 -0.6958 -0.0591 0.0000 -0.3979 -0.0319 0.0000 0.0000 0.1111 -0.3506 0.1342 ( 68.14%) 0.8255*Cl 2 s( 13.55%)p 6.35( 86.07%)d 0.03( 0.38%) 0.0000 0.0000 0.3678 -0.0126 0.0031 0.0000 0.0000 0.0000 0.0000 0.8015 -0.0264 0.0000 0.4664 -0.0141 0.0000 0.0000 0.0452 -0.0417 -0.0051 2. (1.90944) BD ( 1) P 1 -Cl 3 ( 31.86%) 0.5644* P 1 s( 19.97%)p 3.24( 64.70%)d 0.77( 15.33%) 0.0000 0.0001 0.4462 0.0260 0.0031 0.0000 0.0000 0.0000 0.0000 0.6958 0.0591 0.0000 -0.3979 -0.0319 0.0000 0.0000 -0.1111 -0.3506 0.1342 ( 68.14%) 0.8255*Cl 3 s( 13.55%)p 6.35( 86.07%)d 0.03( 0.38%) 0.0000 0.0000 0.3678 -0.0126 0.0031 0.0000 0.0000 0.0000 0.0000 -0.8015 0.0264 0.0000 0.4664 -0.0141 0.0000 0.0000 -0.0452 -0.0417 -0.0051 3. (1.94939) BD ( 1) P 1 - F 4 ( 16.86%) 0.4106* P 1 s( 19.49%)p 3.40( 66.30%)d 0.73( 14.21%) 0.0000 0.0000 -0.4412 -0.0147 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8134 -0.0376 0.0000 0.0000 0.0000 0.2593 -0.2737 ( 83.14%) 0.9118* F 4 s( 23.74%)p 3.21( 76.10%)d 0.01( 0.16%) 0.0000 -0.4871 -0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.8724 -0.0038 0.0000 0.0000 0.0000 0.0020 -0.0398 4. (1.92416) BD ( 1) P 1 - F 5 ( 14.42%) 0.3797* P 1 s( 20.45%)p 2.45( 50.01%)d 1.44( 29.54%) 0.0000 0.0000 0.4511 -0.0314 -0.0049 0.0000 -0.7064 -0.0321 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0107 0.0000 0.0045 0.0000 0.4662 -0.2793 ( 85.58%) 0.9251* F 5 s( 22.63%)p 3.41( 77.22%)d 0.01( 0.15%) 0.0000 0.4755 0.0107 -0.0049 0.8783 -0.0063 0.0000 0.0000 0.0283 -0.0015 0.0000 0.0005 0.0000 0.0335 -0.0195 5. (1.92416) BD ( 1) P 1 - F 6 ( 14.42%) 0.3797* P 1 s( 20.45%)p 2.45( 50.01%)d 1.44( 29.54%) 0.0000 0.0000 -0.4511 0.0314 0.0049 0.0000 -0.7064 -0.0321 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0107 0.0000 0.0045 0.0000 -0.4662 0.2793 ( 85.58%) 0.9251* F 6 s( 22.63%)p 3.41( 77.22%)d 0.01( 0.15%) 0.0000 -0.4755 -0.0107 0.0049 0.8783 -0.0063 0.0000 0.0000 -0.0283 0.0015 0.0000 0.0005 0.0000 -0.0335 0.0195 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. (1.99978) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 2 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 12. (1.99974) CR ( 2)Cl 2 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 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 4)Cl 2 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 3 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 17. (1.99974) CR ( 2)Cl 3 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 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99994) CR ( 4)Cl 3 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 1) F 4 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 22. (1.99997) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 1) F 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98913) LP ( 1)Cl 2 s( 86.44%)p 0.16( 13.56%)d 0.00( 0.00%) 0.0000 -0.0003 0.9297 0.0022 -0.0008 0.0000 0.0000 0.0000 -0.0002 -0.3204 0.0056 -0.0001 -0.1814 0.0031 0.0000 0.0000 -0.0045 0.0030 0.0013 25. (1.96895) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.0103 0.0000 0.0000 0.0000 26. (1.91310) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0001 0.0041 -0.0021 -0.0001 0.0000 0.0000 0.0000 0.0000 0.5013 0.0045 0.0000 -0.8647 -0.0111 0.0000 0.0000 -0.0151 -0.0120 -0.0217 27. (1.98913) LP ( 1)Cl 3 s( 86.44%)p 0.16( 13.56%)d 0.00( 0.00%) 0.0000 -0.0003 0.9297 0.0022 -0.0008 0.0000 0.0000 0.0000 0.0002 0.3204 -0.0056 -0.0001 -0.1814 0.0031 0.0000 0.0000 0.0045 0.0030 0.0013 28. (1.96895) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0103 0.0000 0.0000 0.0000 29. (1.91310) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0001 0.0041 -0.0021 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.5013 -0.0045 0.0000 -0.8647 -0.0111 0.0000 0.0000 0.0151 -0.0120 -0.0217 30. (1.98761) LP ( 1) F 4 s( 76.26%)p 0.31( 23.74%)d 0.00( 0.01%) -0.0001 0.8732 -0.0036 0.0024 0.0000 0.0000 0.0000 0.0000 0.4872 -0.0041 0.0000 0.0000 0.0000 -0.0005 -0.0087 31. (1.96481) LP ( 2) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0298 0.0000 0.0000 0.0000 32. (1.91788) LP ( 3) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0314 0.0000 0.0000 33. (1.98352) LP ( 1) F 5 s( 77.38%)p 0.29( 22.61%)d 0.00( 0.01%) -0.0001 0.8796 -0.0073 0.0018 -0.4750 0.0016 0.0000 0.0000 -0.0215 0.0002 0.0000 -0.0006 0.0000 -0.0079 0.0045 34. (1.95730) LP ( 2) F 5 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 0.0028 0.0000 0.0000 0.0305 0.0000 0.0003 0.0000 0.0000 35. (1.94786) LP ( 3) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0054 -0.0015 -0.0002 -0.0351 -0.0005 0.0000 0.0000 0.9989 0.0016 0.0000 0.0304 0.0000 -0.0012 -0.0008 36. (1.98352) LP ( 1) F 6 s( 77.38%)p 0.29( 22.61%)d 0.00( 0.01%) -0.0001 0.8796 -0.0073 0.0018 0.4750 -0.0016 0.0000 0.0000 -0.0215 0.0002 0.0000 0.0006 0.0000 -0.0079 0.0045 37. (1.95730) LP ( 2) F 6 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 0.0028 0.0000 0.0000 -0.0305 0.0000 0.0003 0.0000 0.0000 38. (1.94786) LP ( 3) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0054 -0.0015 -0.0002 0.0351 0.0005 0.0000 0.0000 0.9989 0.0016 0.0000 -0.0304 0.0000 -0.0012 -0.0008 39. (0.04526) RY*( 1) P 1 s( 0.00%)p 1.00( 41.58%)d 1.40( 58.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1748 -0.6207 0.0000 0.0000 0.0000 0.0000 0.0000 0.7643 0.0000 0.0000 40. (0.03972) RY*( 2) P 1 s( 0.09%)p99.99( 32.88%)d99.99( 67.03%) 0.0000 0.0000 0.0124 0.0198 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1441 0.5550 0.0000 0.0000 0.0000 0.4031 0.7126 41. (0.01936) RY*( 3) P 1 s( 0.00%)p 1.00( 8.70%)d10.49( 91.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 -0.2943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9555 0.0000 0.0000 0.0000 42. (0.01905) 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 1.0000 0.0000 0.0000 0.0000 0.0000 43. (0.01486) RY*( 5) P 1 s( 0.00%)p 1.00( 91.30%)d 0.10( 8.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0415 0.9546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2949 0.0000 0.0000 0.0000 44. (0.00630) RY*( 6) P 1 s( 8.99%)p 7.02( 63.13%)d 3.10( 27.88%) 0.0000 0.0000 0.0049 0.2990 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.7942 0.0000 0.0000 0.0000 0.2958 0.4374 45. (0.00394) RY*( 7) P 1 s( 0.00%)p 1.00( 60.89%)d 0.64( 39.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0336 0.7796 0.0000 0.0000 0.0000 0.0000 0.0000 0.6254 0.0000 0.0000 46. (0.00183) RY*( 8) P 1 s( 90.75%)p 0.06( 5.76%)d 0.04( 3.49%) 0.0000 0.0000 -0.0032 0.9513 -0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.2391 0.0000 0.0000 0.0000 -0.0471 -0.1808 47. (0.00001) RY*( 9) P 1 s( 99.83%)p 0.00( 0.04%)d 0.00( 0.13%) 48. (0.00169) RY*( 1)Cl 2 s( 63.38%)p 0.51( 32.33%)d 0.07( 4.29%) 0.0000 0.0000 0.0074 0.7960 0.0152 0.0000 0.0000 0.0000 0.0000 0.0333 0.5315 0.0000 0.0127 0.1987 0.0000 0.0000 -0.0086 0.1829 0.0969 49. (0.00101) RY*( 2)Cl 2 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.2983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8242 0.4809 0.0000 0.0000 0.0000 50. (0.00034) RY*( 3)Cl 2 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.9541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2711 -0.1273 0.0000 0.0000 0.0000 51. (0.00029) RY*( 4)Cl 2 s( 0.85%)p 1.01( 0.86%)d99.99( 98.29%) 0.0000 0.0000 0.0069 0.0897 0.0200 0.0000 0.0000 0.0000 0.0000 0.0064 0.0479 0.0000 0.0359 -0.0707 0.0000 0.0000 -0.7099 -0.1323 -0.6793 52. (0.00022) RY*( 5)Cl 2 s( 16.61%)p 1.18( 19.53%)d 3.84( 63.86%) 0.0000 0.0000 -0.0110 0.3680 0.1749 0.0000 0.0000 0.0000 0.0000 -0.0405 -0.2573 0.0000 -0.0163 -0.3566 0.0000 0.0000 0.5895 -0.1733 -0.5109 53. (0.00012) RY*( 6)Cl 2 s( 1.46%)p 7.58( 11.03%)d60.12( 87.51%) 0.0000 0.0000 -0.0107 -0.0120 0.1196 0.0000 0.0000 0.0000 0.0000 -0.0286 0.2227 0.0000 -0.0096 0.2446 0.0000 0.0000 0.0479 -0.9263 0.1217 54. (0.00008) RY*( 7)Cl 2 s( 2.23%)p42.29( 94.17%)d 1.62( 3.60%) 55. (0.00003) RY*( 8)Cl 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 56. (0.00000) RY*( 9)Cl 2 s( 95.82%)p 0.00( 0.12%)d 0.04( 4.06%) 57. (0.00001) RY*(10)Cl 2 s( 19.67%)p 2.16( 42.41%)d 1.93( 37.92%) 58. (0.00169) RY*( 1)Cl 3 s( 63.38%)p 0.51( 32.33%)d 0.07( 4.29%) 0.0000 0.0000 0.0074 0.7960 0.0152 0.0000 0.0000 0.0000 0.0000 -0.0333 -0.5315 0.0000 0.0127 0.1987 0.0000 0.0000 0.0086 0.1829 0.0969 59. (0.00101) RY*( 2)Cl 3 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.2983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8242 -0.4809 0.0000 0.0000 0.0000 60. (0.00034) RY*( 3)Cl 3 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.9541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2711 -0.1273 0.0000 0.0000 0.0000 61. (0.00029) RY*( 4)Cl 3 s( 0.85%)p 1.01( 0.86%)d99.99( 98.29%) 0.0000 0.0000 0.0069 0.0897 0.0200 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0479 0.0000 0.0359 -0.0707 0.0000 0.0000 0.7099 -0.1323 -0.6793 62. (0.00022) RY*( 5)Cl 3 s( 16.61%)p 1.18( 19.53%)d 3.84( 63.86%) 0.0000 0.0000 -0.0110 0.3680 0.1749 0.0000 0.0000 0.0000 0.0000 0.0405 0.2573 0.0000 -0.0163 -0.3566 0.0000 0.0000 -0.5895 -0.1733 -0.5109 63. (0.00012) RY*( 6)Cl 3 s( 1.46%)p 7.58( 11.03%)d60.12( 87.51%) 0.0000 0.0000 -0.0107 -0.0120 0.1196 0.0000 0.0000 0.0000 0.0000 0.0286 -0.2227 0.0000 -0.0096 0.2446 0.0000 0.0000 -0.0479 -0.9263 0.1217 64. (0.00008) RY*( 7)Cl 3 s( 2.23%)p42.29( 94.17%)d 1.62( 3.60%) 65. (0.00003) RY*( 8)Cl 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 66. (0.00000) RY*( 9)Cl 3 s( 95.82%)p 0.00( 0.12%)d 0.04( 4.06%) 67. (0.00001) RY*(10)Cl 3 s( 19.67%)p 2.16( 42.41%)d 1.93( 37.92%) 68. (0.00069) RY*( 1) F 4 s( 92.06%)p 0.03( 3.05%)d 0.05( 4.88%) 0.0000 0.0028 0.9501 0.1340 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.1747 0.0000 0.0000 0.0000 0.0377 -0.2178 69. (0.00033) RY*( 2) F 4 s( 0.00%)p 1.00( 90.96%)d 0.10( 9.04%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9537 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3006 0.0000 0.0000 0.0000 70. (0.00014) RY*( 3) F 4 s( 23.17%)p 0.71( 16.53%)d 2.60( 60.30%) 0.0000 -0.0083 0.0167 0.4810 0.0000 0.0000 0.0000 0.0000 0.0196 -0.4061 0.0000 0.0000 0.0000 -0.4792 0.6110 71. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 96.28%)d 0.04( 3.72%) 72. (0.00003) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 73. (0.00000) RY*( 6) F 4 s( 46.83%)p 1.13( 52.98%)d 0.00( 0.19%) 74. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.88%) 75. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 3.82%)d25.21( 96.18%) 76. (0.00001) RY*( 9) F 4 s( 19.32%)p 0.86( 16.54%)d 3.32( 64.14%) 77. (0.00001) RY*(10) F 4 s( 18.62%)p 0.59( 11.06%)d 3.78( 70.32%) 78. (0.00145) RY*( 1) F 5 s( 88.68%)p 0.07( 6.01%)d 0.06( 5.30%) 0.0000 0.0039 0.9333 0.1253 -0.0019 0.2425 0.0000 0.0000 -0.0001 -0.0362 0.0000 0.0517 0.0000 -0.1392 0.1761 79. (0.00033) RY*( 2) F 5 s( 33.15%)p 1.66( 55.14%)d 0.35( 11.71%) 0.0000 -0.0023 -0.1099 0.5652 -0.0044 0.3418 0.0000 0.0000 0.0030 -0.6592 0.0000 -0.0688 0.0000 0.1144 -0.3151 80. (0.00021) RY*( 3) F 5 s( 20.93%)p 2.39( 49.95%)d 1.39( 29.11%) 0.0000 -0.0037 -0.0405 0.4557 -0.0120 0.3027 0.0000 0.0000 -0.0035 0.6385 0.0000 0.0970 0.0000 0.5308 -0.0042 81. (0.00015) RY*( 4) F 5 s( 0.00%)p 1.00( 78.09%)d 0.28( 21.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.8837 0.0000 0.0000 0.0842 0.0000 -0.4604 0.0000 0.0000 82. (0.00006) RY*( 5) F 5 s( 0.00%)p 1.00( 16.94%)d 4.90( 83.06%) 83. (0.00004) RY*( 6) F 5 s( 26.76%)p 0.15( 3.98%)d 2.59( 69.26%) 84. (0.00002) RY*( 7) F 5 s( 0.03%)p99.99( 3.16%)d99.99( 96.81%) 85. (0.00000) RY*( 8) F 5 s( 29.55%)p 2.33( 68.84%)d 0.05( 1.61%) 86. (0.00001) RY*( 9) F 5 s( 0.00%)p 1.00( 5.06%)d18.78( 94.94%) 87. (0.00001) RY*(10) F 5 s( 0.88%)p14.95( 13.18%)d97.49( 85.94%) 88. (0.00145) RY*( 1) F 6 s( 88.68%)p 0.07( 6.01%)d 0.06( 5.30%) 0.0000 0.0039 0.9333 0.1253 0.0019 -0.2425 0.0000 0.0000 -0.0001 -0.0362 0.0000 -0.0517 0.0000 -0.1392 0.1761 89. (0.00033) RY*( 2) F 6 s( 33.15%)p 1.66( 55.14%)d 0.35( 11.71%) 0.0000 -0.0023 -0.1099 0.5652 0.0044 -0.3418 0.0000 0.0000 0.0030 -0.6592 0.0000 0.0688 0.0000 0.1144 -0.3151 90. (0.00021) RY*( 3) F 6 s( 20.93%)p 2.39( 49.95%)d 1.39( 29.11%) 0.0000 -0.0037 -0.0405 0.4557 0.0120 -0.3027 0.0000 0.0000 -0.0035 0.6385 0.0000 -0.0970 0.0000 0.5308 -0.0042 91. (0.00015) RY*( 4) F 6 s( 0.00%)p 1.00( 78.09%)d 0.28( 21.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.8837 0.0000 0.0000 -0.0842 0.0000 -0.4604 0.0000 0.0000 92. (0.00006) RY*( 5) F 6 s( 0.00%)p 1.00( 16.94%)d 4.90( 83.06%) 93. (0.00004) RY*( 6) F 6 s( 26.76%)p 0.15( 3.98%)d 2.59( 69.26%) 94. (0.00002) RY*( 7) F 6 s( 0.03%)p99.99( 3.16%)d99.99( 96.81%) 95. (0.00000) RY*( 8) F 6 s( 29.55%)p 2.33( 68.84%)d 0.05( 1.61%) 96. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 5.06%)d18.78( 94.94%) 97. (0.00001) RY*(10) F 6 s( 0.88%)p14.95( 13.18%)d97.49( 85.94%) 98. (0.14916) BD*( 1) P 1 -Cl 2 ( 68.14%) 0.8255* P 1 s( 19.97%)p 3.24( 64.70%)d 0.77( 15.33%) 0.0000 0.0001 0.4462 0.0260 0.0031 0.0000 0.0000 0.0000 0.0000 -0.6958 -0.0591 0.0000 -0.3979 -0.0319 0.0000 0.0000 0.1111 -0.3506 0.1342 ( 31.86%) -0.5644*Cl 2 s( 13.55%)p 6.35( 86.07%)d 0.03( 0.38%) 0.0000 0.0000 0.3678 -0.0126 0.0031 0.0000 0.0000 0.0000 0.0000 0.8015 -0.0264 0.0000 0.4664 -0.0141 0.0000 0.0000 0.0452 -0.0417 -0.0051 99. (0.14916) BD*( 1) P 1 -Cl 3 ( 68.14%) 0.8255* P 1 s( 19.97%)p 3.24( 64.70%)d 0.77( 15.33%) 0.0000 0.0001 0.4462 0.0260 0.0031 0.0000 0.0000 0.0000 0.0000 0.6958 0.0591 0.0000 -0.3979 -0.0319 0.0000 0.0000 -0.1111 -0.3506 0.1342 ( 31.86%) -0.5644*Cl 3 s( 13.55%)p 6.35( 86.07%)d 0.03( 0.38%) 0.0000 0.0000 0.3678 -0.0126 0.0031 0.0000 0.0000 0.0000 0.0000 -0.8015 0.0264 0.0000 0.4664 -0.0141 0.0000 0.0000 -0.0452 -0.0417 -0.0051 100. (0.19143) BD*( 1) P 1 - F 4 ( 83.14%) 0.9118* P 1 s( 19.49%)p 3.40( 66.30%)d 0.73( 14.21%) 0.0000 0.0000 -0.4412 -0.0147 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8134 -0.0376 0.0000 0.0000 0.0000 0.2593 -0.2737 ( 16.86%) -0.4106* F 4 s( 23.74%)p 3.21( 76.10%)d 0.01( 0.16%) 0.0000 -0.4871 -0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.8724 -0.0038 0.0000 0.0000 0.0000 0.0020 -0.0398 101. (0.17047) BD*( 1) P 1 - F 5 ( 85.58%) 0.9251* P 1 s( 20.45%)p 2.45( 50.01%)d 1.44( 29.54%) 0.0000 0.0000 0.4511 -0.0314 -0.0049 0.0000 -0.7064 -0.0321 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0107 0.0000 0.0045 0.0000 0.4662 -0.2793 ( 14.42%) -0.3797* F 5 s( 22.63%)p 3.41( 77.22%)d 0.01( 0.15%) 0.0000 0.4755 0.0107 -0.0049 0.8783 -0.0063 0.0000 0.0000 0.0283 -0.0015 0.0000 0.0005 0.0000 0.0335 -0.0195 102. (0.17047) BD*( 1) P 1 - F 6 ( 85.58%) 0.9251* P 1 s( 20.45%)p 2.45( 50.01%)d 1.44( 29.54%) 0.0000 0.0000 -0.4511 0.0314 0.0049 0.0000 -0.7064 -0.0321 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0107 0.0000 0.0045 0.0000 -0.4662 0.2793 ( 14.42%) -0.3797* F 6 s( 22.63%)p 3.41( 77.22%)d 0.01( 0.15%) 0.0000 -0.4755 -0.0107 0.0049 0.8783 -0.0063 0.0000 0.0000 -0.0283 0.0015 0.0000 0.0005 0.0000 -0.0335 0.0195 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 ======================================================================================== 4. BD ( 1) P 1 - F 5 90.0 180.0 -- -- -- 88.2 0.0 1.8 5. BD ( 1) P 1 - F 6 90.0 0.0 -- -- -- 88.2 180.0 1.8 25. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3)Cl 2 -- -- 150.0 90.0 -- -- -- -- 28. LP ( 2)Cl 3 -- -- 90.0 0.0 -- -- -- -- 29. LP ( 3)Cl 3 -- -- 150.0 270.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 34. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3) F 5 -- -- 2.0 180.0 -- -- -- -- 37. LP ( 2) F 6 -- -- 90.0 90.0 -- -- -- -- 38. LP ( 3) F 6 -- -- 2.0 0.0 -- -- -- -- 101. BD*( 1) P 1 - F 5 90.0 180.0 -- -- -- 88.2 0.0 1.8 102. BD*( 1) P 1 - F 6 90.0 0.0 -- -- -- 88.2 180.0 1.8 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 -Cl 2 / 39. RY*( 1) P 1 0.56 1.04 0.022 1. BD ( 1) P 1 -Cl 2 / 78. RY*( 1) F 5 0.76 2.33 0.038 1. BD ( 1) P 1 -Cl 2 / 88. RY*( 1) F 6 0.76 2.33 0.038 1. BD ( 1) P 1 -Cl 2 / 98. BD*( 1) P 1 -Cl 2 0.72 0.74 0.021 1. BD ( 1) P 1 -Cl 2 / 99. BD*( 1) P 1 -Cl 3 2.92 0.74 0.042 1. BD ( 1) P 1 -Cl 2 /100. BD*( 1) P 1 - F 4 1.82 0.80 0.035 1. BD ( 1) P 1 -Cl 2 /101. BD*( 1) P 1 - F 5 41.54 0.97 0.183 1. BD ( 1) P 1 -Cl 2 /102. BD*( 1) P 1 - F 6 41.54 0.97 0.183 2. BD ( 1) P 1 -Cl 3 / 39. RY*( 1) P 1 0.56 1.04 0.022 2. BD ( 1) P 1 -Cl 3 / 78. RY*( 1) F 5 0.76 2.33 0.038 2. BD ( 1) P 1 -Cl 3 / 88. RY*( 1) F 6 0.76 2.33 0.038 2. BD ( 1) P 1 -Cl 3 / 98. BD*( 1) P 1 -Cl 2 2.92 0.74 0.042 2. BD ( 1) P 1 -Cl 3 / 99. BD*( 1) P 1 -Cl 3 0.72 0.74 0.021 2. BD ( 1) P 1 -Cl 3 /100. BD*( 1) P 1 - F 4 1.82 0.80 0.035 2. BD ( 1) P 1 -Cl 3 /101. BD*( 1) P 1 - F 5 41.54 0.97 0.183 2. BD ( 1) P 1 -Cl 3 /102. BD*( 1) P 1 - F 6 41.54 0.97 0.183 3. BD ( 1) P 1 - F 4 / 40. RY*( 2) P 1 0.62 1.41 0.026 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 -Cl 2 1.06 0.99 0.030 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 -Cl 3 1.06 0.99 0.030 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 - F 5 25.68 1.22 0.163 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 - F 6 25.68 1.22 0.163 4. BD ( 1) P 1 - F 5 / 43. RY*( 5) P 1 0.53 1.21 0.023 4. BD ( 1) P 1 - F 5 / 98. BD*( 1) P 1 -Cl 2 16.54 0.93 0.113 4. BD ( 1) P 1 - F 5 / 99. BD*( 1) P 1 -Cl 3 16.54 0.93 0.113 4. BD ( 1) P 1 - F 5 /100. BD*( 1) P 1 - F 4 24.42 0.99 0.143 4. BD ( 1) P 1 - F 5 /101. BD*( 1) P 1 - F 5 0.52 1.17 0.023 4. BD ( 1) P 1 - F 5 /102. BD*( 1) P 1 - F 6 18.76 1.17 0.135 5. BD ( 1) P 1 - F 6 / 43. RY*( 5) P 1 0.53 1.21 0.023 5. BD ( 1) P 1 - F 6 / 98. BD*( 1) P 1 -Cl 2 16.54 0.93 0.113 5. BD ( 1) P 1 - F 6 / 99. BD*( 1) P 1 -Cl 3 16.54 0.93 0.113 5. BD ( 1) P 1 - F 6 /100. BD*( 1) P 1 - F 4 24.42 0.99 0.143 5. BD ( 1) P 1 - F 6 /101. BD*( 1) P 1 - F 5 18.76 1.17 0.135 5. BD ( 1) P 1 - F 6 /102. BD*( 1) P 1 - F 6 0.52 1.17 0.023 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 1.87 7.91 0.114 7. CR ( 2) P 1 /101. BD*( 1) P 1 - F 5 2.13 8.09 0.122 7. CR ( 2) P 1 /102. BD*( 1) P 1 - F 6 2.13 8.09 0.122 12. CR ( 2)Cl 2 / 39. RY*( 1) P 1 1.84 10.78 0.127 12. CR ( 2)Cl 2 / 45. RY*( 7) P 1 0.51 10.91 0.067 12. CR ( 2)Cl 2 / 99. BD*( 1) P 1 -Cl 3 0.65 10.48 0.076 12. CR ( 2)Cl 2 /100. BD*( 1) P 1 - F 4 0.72 10.54 0.082 17. CR ( 2)Cl 3 / 39. RY*( 1) P 1 1.84 10.78 0.127 17. CR ( 2)Cl 3 / 45. RY*( 7) P 1 0.51 10.91 0.067 17. CR ( 2)Cl 3 / 98. BD*( 1) P 1 -Cl 2 0.65 10.48 0.076 17. CR ( 2)Cl 3 /100. BD*( 1) P 1 - F 4 0.72 10.54 0.082 21. CR ( 1) F 4 / 40. RY*( 2) P 1 1.01 25.02 0.144 21. CR ( 1) F 4 / 44. RY*( 6) P 1 0.68 24.96 0.117 22. CR ( 1) F 5 / 43. RY*( 5) P 1 1.23 24.85 0.156 22. CR ( 1) F 5 /102. BD*( 1) P 1 - F 6 2.43 24.80 0.229 23. CR ( 1) F 6 / 43. RY*( 5) P 1 1.23 24.85 0.156 23. CR ( 1) F 6 /101. BD*( 1) P 1 - F 5 2.43 24.80 0.229 24. LP ( 1)Cl 2 / 39. RY*( 1) P 1 1.79 1.34 0.044 24. LP ( 1)Cl 2 / 45. RY*( 7) P 1 1.36 1.47 0.040 24. LP ( 1)Cl 2 / 99. BD*( 1) P 1 -Cl 3 1.54 1.04 0.037 24. LP ( 1)Cl 2 /100. BD*( 1) P 1 - F 4 1.44 1.10 0.037 24. LP ( 1)Cl 2 /101. BD*( 1) P 1 - F 5 0.73 1.28 0.028 24. LP ( 1)Cl 2 /102. BD*( 1) P 1 - F 6 0.73 1.28 0.028 25. LP ( 2)Cl 2 / 42. RY*( 4) P 1 1.60 0.94 0.035 25. LP ( 2)Cl 2 /101. BD*( 1) P 1 - F 5 3.62 0.68 0.046 25. LP ( 2)Cl 2 /102. BD*( 1) P 1 - F 6 3.62 0.68 0.046 26. LP ( 3)Cl 2 / 39. RY*( 1) P 1 1.15 0.74 0.026 26. LP ( 3)Cl 2 / 40. RY*( 2) P 1 2.30 0.86 0.040 26. LP ( 3)Cl 2 / 99. BD*( 1) P 1 -Cl 3 5.36 0.44 0.044 26. LP ( 3)Cl 2 /100. BD*( 1) P 1 - F 4 7.01 0.50 0.054 27. LP ( 1)Cl 3 / 39. RY*( 1) P 1 1.79 1.34 0.044 27. LP ( 1)Cl 3 / 45. RY*( 7) P 1 1.36 1.47 0.040 27. LP ( 1)Cl 3 / 98. BD*( 1) P 1 -Cl 2 1.54 1.04 0.037 27. LP ( 1)Cl 3 /100. BD*( 1) P 1 - F 4 1.44 1.10 0.037 27. LP ( 1)Cl 3 /101. BD*( 1) P 1 - F 5 0.73 1.28 0.028 27. LP ( 1)Cl 3 /102. BD*( 1) P 1 - F 6 0.73 1.28 0.028 28. LP ( 2)Cl 3 / 42. RY*( 4) P 1 1.60 0.94 0.035 28. LP ( 2)Cl 3 /101. BD*( 1) P 1 - F 5 3.62 0.68 0.046 28. LP ( 2)Cl 3 /102. BD*( 1) P 1 - F 6 3.62 0.68 0.046 29. LP ( 3)Cl 3 / 39. RY*( 1) P 1 1.15 0.74 0.026 29. LP ( 3)Cl 3 / 40. RY*( 2) P 1 2.30 0.86 0.040 29. LP ( 3)Cl 3 / 98. BD*( 1) P 1 -Cl 2 5.36 0.44 0.044 29. LP ( 3)Cl 3 /100. BD*( 1) P 1 - F 4 7.01 0.50 0.054 30. LP ( 1) F 4 / 40. RY*( 2) P 1 1.87 1.62 0.049 30. LP ( 1) F 4 / 44. RY*( 6) P 1 3.74 1.55 0.068 30. LP ( 1) F 4 / 98. BD*( 1) P 1 -Cl 2 1.29 1.20 0.036 30. LP ( 1) F 4 / 99. BD*( 1) P 1 -Cl 3 1.29 1.20 0.036 30. LP ( 1) F 4 /101. BD*( 1) P 1 - F 5 0.83 1.44 0.032 30. LP ( 1) F 4 /102. BD*( 1) P 1 - F 6 0.83 1.44 0.032 31. LP ( 2) F 4 / 41. RY*( 3) P 1 3.91 1.03 0.057 31. LP ( 2) F 4 /101. BD*( 1) P 1 - F 5 4.72 0.77 0.056 31. LP ( 2) F 4 /102. BD*( 1) P 1 - F 6 4.72 0.77 0.056 32. LP ( 3) F 4 / 39. RY*( 1) P 1 8.01 0.84 0.074 32. LP ( 3) F 4 / 98. BD*( 1) P 1 -Cl 2 6.82 0.54 0.055 32. LP ( 3) F 4 / 99. BD*( 1) P 1 -Cl 3 6.82 0.54 0.055 33. LP ( 1) F 5 / 43. RY*( 5) P 1 4.86 1.47 0.075 33. LP ( 1) F 5 / 46. RY*( 8) P 1 0.58 1.60 0.027 33. LP ( 1) F 5 /100. BD*( 1) P 1 - F 4 0.88 1.25 0.031 33. LP ( 1) F 5 /102. BD*( 1) P 1 - F 6 8.51 1.43 0.102 34. LP ( 2) F 5 / 39. RY*( 1) P 1 0.82 0.82 0.023 34. LP ( 2) F 5 / 42. RY*( 4) P 1 4.48 1.01 0.061 34. LP ( 2) F 5 / 98. BD*( 1) P 1 -Cl 2 3.86 0.52 0.041 34. LP ( 2) F 5 / 99. BD*( 1) P 1 -Cl 3 3.86 0.52 0.041 35. LP ( 3) F 5 / 41. RY*( 3) P 1 3.94 1.01 0.057 35. LP ( 3) F 5 / 98. BD*( 1) P 1 -Cl 2 1.41 0.51 0.025 35. LP ( 3) F 5 / 99. BD*( 1) P 1 -Cl 3 1.41 0.51 0.025 35. LP ( 3) F 5 /100. BD*( 1) P 1 - F 4 7.47 0.58 0.061 36. LP ( 1) F 6 / 43. RY*( 5) P 1 4.86 1.47 0.075 36. LP ( 1) F 6 / 46. RY*( 8) P 1 0.58 1.60 0.027 36. LP ( 1) F 6 /100. BD*( 1) P 1 - F 4 0.88 1.25 0.031 36. LP ( 1) F 6 /101. BD*( 1) P 1 - F 5 8.51 1.43 0.102 37. LP ( 2) F 6 / 39. RY*( 1) P 1 0.82 0.82 0.023 37. LP ( 2) F 6 / 42. RY*( 4) P 1 4.48 1.01 0.061 37. LP ( 2) F 6 / 98. BD*( 1) P 1 -Cl 2 3.86 0.52 0.041 37. LP ( 2) F 6 / 99. BD*( 1) P 1 -Cl 3 3.86 0.52 0.041 38. LP ( 3) F 6 / 41. RY*( 3) P 1 3.94 1.01 0.057 38. LP ( 3) F 6 / 98. BD*( 1) P 1 -Cl 2 1.41 0.51 0.025 38. LP ( 3) F 6 / 99. BD*( 1) P 1 -Cl 3 1.41 0.51 0.025 38. LP ( 3) F 6 /100. BD*( 1) P 1 - F 4 7.47 0.58 0.061 98. BD*( 1) P 1 -Cl 2 / 39. RY*( 1) P 1 4.12 0.30 0.101 98. BD*( 1) P 1 -Cl 2 / 40. RY*( 2) P 1 1.12 0.42 0.063 98. BD*( 1) P 1 -Cl 2 / 44. RY*( 6) P 1 0.56 0.35 0.045 98. BD*( 1) P 1 -Cl 2 / 45. RY*( 7) P 1 0.85 0.43 0.062 98. BD*( 1) P 1 -Cl 2 / 48. RY*( 1)Cl 2 2.44 0.54 0.118 98. BD*( 1) P 1 -Cl 2 / 52. RY*( 5)Cl 2 1.43 0.81 0.111 98. BD*( 1) P 1 -Cl 2 /100. BD*( 1) P 1 - F 4 6.47 0.06 0.043 98. BD*( 1) P 1 -Cl 2 /101. BD*( 1) P 1 - F 5 23.15 0.24 0.165 98. BD*( 1) P 1 -Cl 2 /102. BD*( 1) P 1 - F 6 23.15 0.24 0.165 99. BD*( 1) P 1 -Cl 3 / 39. RY*( 1) P 1 4.12 0.30 0.101 99. BD*( 1) P 1 -Cl 3 / 40. RY*( 2) P 1 1.12 0.42 0.063 99. BD*( 1) P 1 -Cl 3 / 44. RY*( 6) P 1 0.56 0.35 0.045 99. BD*( 1) P 1 -Cl 3 / 45. RY*( 7) P 1 0.85 0.43 0.062 99. BD*( 1) P 1 -Cl 3 / 58. RY*( 1)Cl 3 2.44 0.54 0.118 99. BD*( 1) P 1 -Cl 3 / 62. RY*( 5)Cl 3 1.43 0.81 0.111 99. BD*( 1) P 1 -Cl 3 /100. BD*( 1) P 1 - F 4 6.47 0.06 0.043 99. BD*( 1) P 1 -Cl 3 /101. BD*( 1) P 1 - F 5 23.15 0.24 0.165 99. BD*( 1) P 1 -Cl 3 /102. BD*( 1) P 1 - F 6 23.15 0.24 0.165 100. BD*( 1) P 1 - F 4 / 40. RY*( 2) P 1 16.06 0.36 0.199 100. BD*( 1) P 1 - F 4 / 44. RY*( 6) P 1 1.37 0.29 0.057 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 1.50 0.35 0.065 100. BD*( 1) P 1 - F 4 / 68. RY*( 1) F 4 0.92 1.70 0.114 100. BD*( 1) P 1 - F 4 /101. BD*( 1) P 1 - F 5 41.72 0.18 0.180 100. BD*( 1) P 1 - F 4 /102. BD*( 1) P 1 - F 6 41.72 0.18 0.180 101. BD*( 1) P 1 - F 5 / 43. RY*( 5) P 1 5.33 0.04 0.044 101. BD*( 1) P 1 - F 5 / 46. RY*( 8) P 1 0.51 0.17 0.028 101. BD*( 1) P 1 - F 5 / 88. RY*( 1) F 6 0.82 1.36 0.102 102. BD*( 1) P 1 - F 6 / 43. RY*( 5) P 1 5.33 0.04 0.044 102. BD*( 1) P 1 - F 6 / 46. RY*( 8) P 1 0.51 0.17 0.028 102. BD*( 1) P 1 - F 6 / 78. RY*( 1) F 5 0.82 1.36 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 -Cl 2 1.90944 -0.66227 101(g),102(g),99(g),100(g) 78(v),88(v),98(g),39(g) 2. BD ( 1) P 1 -Cl 3 1.90944 -0.66227 101(g),102(g),98(g),100(g) 78(v),88(v),99(g),39(g) 3. BD ( 1) P 1 - F 4 1.94939 -0.91028 101(g),102(g),98(g),99(g) 40(g) 4. BD ( 1) P 1 - F 5 1.92416 -0.85484 100(g),102(g),98(g),99(g) 101(g),43(g) 5. BD ( 1) P 1 - F 6 1.92416 -0.85484 100(g),101(g),98(g),99(g) 102(g),43(g) 6. CR ( 1) P 1 2.00000 -76.33212 7. CR ( 2) P 1 1.99978 -7.77527 101(g),102(g),100(g) 8. CR ( 3) P 1 1.99998 -4.95961 9. CR ( 4) P 1 1.99997 -4.96397 10. CR ( 5) P 1 1.99998 -4.96310 11. CR ( 1)Cl 2 2.00000 -100.43008 12. CR ( 2)Cl 2 1.99974 -10.40317 39(v),100(v),99(v),45(v) 40(v) 13. CR ( 3)Cl 2 1.99998 -7.25935 14. CR ( 4)Cl 2 1.99994 -7.26699 15. CR ( 5)Cl 2 1.99997 -7.26301 16. CR ( 1)Cl 3 2.00000 -100.43008 17. CR ( 2)Cl 3 1.99974 -10.40317 39(v),100(v),98(v),45(v) 40(v) 18. CR ( 3)Cl 3 1.99998 -7.25935 19. CR ( 4)Cl 3 1.99994 -7.26699 20. CR ( 5)Cl 3 1.99997 -7.26301 21. CR ( 1) F 4 1.99997 -24.52840 40(v),44(v) 22. CR ( 1) F 5 1.99997 -24.49195 102(v),43(v) 23. CR ( 1) F 6 1.99997 -24.49195 101(v),43(v) 24. LP ( 1)Cl 2 1.98913 -0.96634 39(v),99(v),100(v),45(v) 101(v),102(v) 25. LP ( 2)Cl 2 1.96895 -0.36329 101(v),102(v),42(v) 26. LP ( 3)Cl 2 1.91310 -0.36625 100(v),99(v),40(v),39(v) 27. LP ( 1)Cl 3 1.98913 -0.96634 39(v),98(v),100(v),45(v) 101(v),102(v) 28. LP ( 2)Cl 3 1.96895 -0.36329 101(v),102(v),42(v) 29. LP ( 3)Cl 3 1.91310 -0.36625 100(v),98(v),40(v),39(v) 30. LP ( 1) F 4 1.98761 -1.12587 44(v),40(v),98(v),99(v) 101(v),102(v) 31. LP ( 2) F 4 1.96481 -0.45888 101(v),102(v),41(v) 32. LP ( 3) F 4 1.91788 -0.46084 39(v),98(v),99(v) 33. LP ( 1) F 5 1.98352 -1.11547 102(v),43(v),100(v),46(v) 34. LP ( 2) F 5 1.95730 -0.43994 42(v),98(v),99(v),39(v) 35. LP ( 3) F 5 1.94786 -0.43864 100(v),41(v),98(v),99(v) 36. LP ( 1) F 6 1.98352 -1.11547 101(v),43(v),100(v),46(v) 37. LP ( 2) F 6 1.95730 -0.43994 42(v),98(v),99(v),39(v) 38. LP ( 3) F 6 1.94786 -0.43864 100(v),41(v),98(v),99(v) 39. RY*( 1) P 1 0.04526 0.37751 40. RY*( 2) P 1 0.03972 0.49532 41. RY*( 3) P 1 0.01936 0.57148 42. RY*( 4) P 1 0.01905 0.57253 43. RY*( 5) P 1 0.01486 0.35411 44. RY*( 6) P 1 0.00630 0.42673 45. RY*( 7) P 1 0.00394 0.50226 46. RY*( 8) P 1 0.00183 0.48309 47. RY*( 9) P 1 0.00001 3.24510 48. RY*( 1)Cl 2 0.00169 0.61332 49. RY*( 2)Cl 2 0.00101 0.87191 50. RY*( 3)Cl 2 0.00034 0.47032 51. RY*( 4)Cl 2 0.00029 0.88310 52. RY*( 5)Cl 2 0.00022 0.88526 53. RY*( 6)Cl 2 0.00012 0.95812 54. RY*( 7)Cl 2 0.00008 0.47669 55. RY*( 8)Cl 2 0.00003 0.82283 56. RY*( 9)Cl 2 0.00000 4.08924 57. RY*( 10)Cl 2 0.00001 0.57896 58. RY*( 1)Cl 3 0.00169 0.61332 59. RY*( 2)Cl 3 0.00101 0.87191 60. RY*( 3)Cl 3 0.00034 0.47032 61. RY*( 4)Cl 3 0.00029 0.88310 62. RY*( 5)Cl 3 0.00022 0.88526 63. RY*( 6)Cl 3 0.00012 0.95812 64. RY*( 7)Cl 3 0.00008 0.47669 65. RY*( 8)Cl 3 0.00003 0.82283 66. RY*( 9)Cl 3 0.00000 4.08924 67. RY*( 10)Cl 3 0.00001 0.57896 68. RY*( 1) F 4 0.00069 1.83707 69. RY*( 2) F 4 0.00033 1.48880 70. RY*( 3) F 4 0.00014 2.43437 71. RY*( 4) F 4 0.00008 1.35863 72. RY*( 5) F 4 0.00003 1.78366 73. RY*( 6) F 4 0.00000 3.29819 74. RY*( 7) F 4 0.00001 1.80067 75. RY*( 8) F 4 0.00001 1.89852 76. RY*( 9) F 4 0.00001 1.99736 77. RY*( 10) F 4 0.00001 2.12278 78. RY*( 1) F 5 0.00145 1.67120 79. RY*( 2) F 5 0.00033 2.11692 80. RY*( 3) F 5 0.00021 2.09551 81. RY*( 4) F 5 0.00015 1.43991 82. RY*( 5) F 5 0.00006 1.72142 83. RY*( 6) F 5 0.00004 2.46062 84. RY*( 7) F 5 0.00002 1.88242 85. RY*( 8) F 5 0.00000 2.79968 86. RY*( 9) F 5 0.00001 1.87273 87. RY*( 10) F 5 0.00001 1.75065 88. RY*( 1) F 6 0.00145 1.67120 89. RY*( 2) F 6 0.00033 2.11692 90. RY*( 3) F 6 0.00021 2.09551 91. RY*( 4) F 6 0.00015 1.43991 92. RY*( 5) F 6 0.00006 1.72142 93. RY*( 6) F 6 0.00004 2.46062 94. RY*( 7) F 6 0.00002 1.88242 95. RY*( 8) F 6 0.00000 2.79968 96. RY*( 9) F 6 0.00001 1.87273 97. RY*( 10) F 6 0.00001 1.75065 98. BD*( 1) P 1 -Cl 2 0.14916 0.07552 99(g),101(g),102(g),39(g) 100(g),48(g),52(g),40(g) 45(g),44(g) 99. BD*( 1) P 1 -Cl 3 0.14916 0.07552 98(g),101(g),102(g),39(g) 100(g),58(g),62(g),40(g) 45(g),44(g) 100. BD*( 1) P 1 - F 4 0.19143 0.13657 101(g),102(g),40(g),98(g) 99(g),46(g),44(g),68(g) 101. BD*( 1) P 1 - F 5 0.17047 0.31201 102(g),100(g),98(g),99(g) 43(g),88(v),46(g) 102. BD*( 1) P 1 - F 6 0.17047 0.31201 101(g),100(g),98(g),99(g) 43(g),78(v),46(g) ------------------------------- Total Lewis 75.00548 ( 98.6914%) Valence non-Lewis 0.83069 ( 1.0930%) Rydberg non-Lewis 0.16382 ( 0.2156%) ------------------------------- Total unit 1 76.00000 (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 -0.008594421 -0.014885974 0.000000000 2 17 -0.001808495 -0.001201220 0.000000000 3 17 -0.000136040 -0.002166812 0.000000000 4 9 0.016099056 0.027884383 0.000000000 5 9 -0.002780050 -0.004815188 -0.012842649 6 9 -0.002780050 -0.004815188 0.012842649 ------------------------------------------------------------------- Cartesian Forces: Max 0.027884383 RMS 0.009812969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032198112 RMS 0.008208528 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 --- 0.10168 0.10168 0.10168 0.12287 0.12287 Eigenvalues --- 0.25000 0.25000 0.30384 0.30384 0.45828 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-4.41661274D-03 EMin= 1.01676004D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03500548 RMS(Int)= 0.00075295 Iteration 2 RMS(Cart)= 0.00072483 RMS(Int)= 0.00019612 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019612 ClnCor: largest displacement from symmetrization is 3.82D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85504 -0.00014 0.00000 -0.00044 -0.00027 3.85477 R2 3.85504 -0.00014 0.00000 -0.00044 -0.00027 3.85477 R3 3.08025 -0.03220 0.00000 -0.06959 -0.06959 3.01067 R4 3.08025 -0.01284 0.00000 -0.02776 -0.02776 3.05250 R5 3.08025 -0.01284 0.00000 -0.02776 -0.02776 3.05250 A1 2.09440 0.00186 0.00000 0.01750 0.01710 2.11150 A2 2.09440 -0.00093 0.00000 -0.00875 -0.00855 2.08584 A3 1.57080 0.00245 0.00000 0.01922 0.01897 1.58977 A4 1.57080 0.00245 0.00000 0.01922 0.01897 1.58977 A5 2.09440 -0.00093 0.00000 -0.00875 -0.00855 2.08584 A6 1.57080 0.00245 0.00000 0.01922 0.01897 1.58977 A7 1.57080 0.00245 0.00000 0.01922 0.01897 1.58977 A8 1.57080 -0.00489 0.00000 -0.03844 -0.03852 1.53228 A9 1.57080 -0.00489 0.00000 -0.03844 -0.03852 1.53228 A10 3.14159 0.00489 0.00000 0.03844 0.03794 3.17953 A11 3.14159 0.00848 0.00000 0.06659 0.06706 3.20865 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.09440 -0.00186 0.00000 -0.01750 -0.01774 -2.11213 D3 2.09440 0.00186 0.00000 0.01750 0.01774 2.11213 D4 2.09440 -0.00093 0.00000 -0.00875 -0.00887 2.08553 D5 -2.09440 0.00093 0.00000 0.00875 0.00887 -2.08553 D6 -2.09440 0.00093 0.00000 0.00875 0.00887 -2.08553 D7 2.09440 -0.00093 0.00000 -0.00875 -0.00887 2.08553 Item Value Threshold Converged? Maximum Force 0.032198 0.000450 NO RMS Force 0.008209 0.000300 NO Maximum Displacement 0.092463 0.001800 NO RMS Displacement 0.034995 0.001200 NO Predicted change in Energy=-2.253526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.095245 0.063478 -0.027557 2 17 0 -3.130242 1.821260 -0.027557 3 17 0 -0.055464 0.046036 -0.027557 4 9 0 -2.891833 -1.316253 -0.027557 5 9 0 -2.126350 0.009604 1.586557 6 9 0 -2.126350 0.009604 -1.641671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.039856 0.000000 3 Cl 2.039856 3.550448 0.000000 4 F 1.593176 3.146557 3.146557 0.000000 5 F 1.615312 2.625883 2.625883 2.224685 0.000000 6 F 1.615312 2.625883 2.625883 2.224685 3.228228 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.246110 2 17 0 0.000000 -1.775224 -0.758675 3 17 0 0.000000 1.775224 -0.758675 4 9 0 0.000000 0.000000 1.839286 5 9 0 -1.614114 0.000000 0.308318 6 9 0 1.614114 0.000000 0.308318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4180754 1.5822829 1.5295597 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.2768214173 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.86D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35242333 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0039 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 -0.006308726 -0.010927034 0.000000000 2 17 0.001124785 -0.001040114 0.000000000 3 17 -0.001463158 0.000454036 0.000000000 4 9 0.001659168 0.002873764 0.000000000 5 9 0.002493965 0.004319674 -0.002571217 6 9 0.002493965 0.004319674 0.002571217 ------------------------------------------------------------------- Cartesian Forces: Max 0.010927034 RMS 0.003635371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007443278 RMS 0.002625627 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.90D-03 DEPred=-2.25D-03 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0371D-01 Trust test= 8.43D-01 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10151 0.10189 0.10256 0.12358 0.18776 Eigenvalues --- 0.24975 0.24976 0.30110 0.30384 0.36136 Eigenvalues --- 0.45828 0.46063 RFO step: Lambda=-6.77295265D-04 EMin= 1.01510594D-01 Quartic linear search produced a step of -0.14011. Iteration 1 RMS(Cart)= 0.01628066 RMS(Int)= 0.00024056 Iteration 2 RMS(Cart)= 0.00024843 RMS(Int)= 0.00003249 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003249 ClnCor: largest displacement from symmetrization is 1.75D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85477 -0.00147 0.00004 -0.00425 -0.00421 3.85056 R2 3.85477 -0.00147 0.00004 -0.00425 -0.00421 3.85056 R3 3.01067 -0.00332 0.00975 -0.02774 -0.01799 2.99267 R4 3.05250 -0.00276 0.00389 -0.01376 -0.00987 3.04263 R5 3.05250 -0.00276 0.00389 -0.01376 -0.00987 3.04263 A1 2.11150 -0.00032 -0.00240 0.00234 -0.00014 2.11136 A2 2.08584 0.00016 0.00120 -0.00117 0.00007 2.08591 A3 1.58977 -0.00210 -0.00266 -0.00838 -0.01103 1.57873 A4 1.58977 -0.00210 -0.00266 -0.00838 -0.01103 1.57873 A5 2.08584 0.00016 0.00120 -0.00117 0.00007 2.08591 A6 1.58977 -0.00210 -0.00266 -0.00844 -0.01103 1.57873 A7 1.58977 -0.00210 -0.00266 -0.00844 -0.01103 1.57873 A8 1.53228 0.00427 0.00540 0.01700 0.02241 1.55468 A9 1.53228 0.00427 0.00540 0.01700 0.02241 1.55468 A10 3.17953 -0.00420 -0.00532 -0.01676 -0.02207 3.15747 A11 3.20865 -0.00744 -0.00940 -0.02959 -0.03901 3.16964 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.11213 0.00046 0.00249 -0.00178 0.00066 -2.11147 D3 2.11213 -0.00046 -0.00249 0.00178 -0.00066 2.11147 D4 2.08553 0.00023 0.00124 -0.00089 0.00033 2.08586 D5 -2.08553 -0.00023 -0.00124 0.00089 -0.00033 -2.08586 D6 -2.08553 -0.00023 -0.00124 0.00089 -0.00033 -2.08586 D7 2.08553 0.00023 0.00124 -0.00089 0.00033 2.08586 Item Value Threshold Converged? Maximum Force 0.007443 0.000450 NO RMS Force 0.002626 0.000300 NO Maximum Displacement 0.037502 0.001800 NO RMS Displacement 0.016234 0.001200 NO Predicted change in Energy=-4.062026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.101920 0.051917 -0.027557 2 17 0 -3.135669 1.807851 -0.027557 3 17 0 -0.064363 0.034632 -0.027557 4 9 0 -2.893748 -1.319569 -0.027557 5 9 0 -2.114892 0.029450 1.582323 6 9 0 -2.114892 0.029450 -1.637437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.037631 0.000000 3 Cl 2.037631 3.546439 0.000000 4 F 1.583655 3.136763 3.136763 0.000000 5 F 1.610089 2.606993 2.606993 2.240130 0.000000 6 F 1.610089 2.606993 2.606993 2.240130 3.219761 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.255390 2 17 0 0.000000 -1.773219 -0.748419 3 17 0 0.000000 1.773219 -0.748419 4 9 0 0.000000 0.000000 1.839045 5 9 0 -1.609880 0.000000 0.281333 6 9 0 1.609880 0.000000 0.281333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4423412 1.5873328 1.5391345 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.8500951846 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.83D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35283036 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0039 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 -0.000403539 -0.000698950 0.000000000 2 17 -0.001123193 0.000787543 0.000000000 3 17 0.001243629 -0.000578943 0.000000000 4 9 -0.000001373 -0.000002378 0.000000000 5 9 0.000142238 0.000246364 0.000519447 6 9 0.000142238 0.000246364 -0.000519447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243629 RMS 0.000533149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248495 RMS 0.000474308 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.07D-04 DEPred=-4.06D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 6.7896D-01 1.9104D-01 Trust test= 1.00D+00 RLast= 6.37D-02 DXMaxT set to 4.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09612 0.10165 0.10263 0.12342 0.18107 Eigenvalues --- 0.24996 0.24996 0.30384 0.32352 0.36497 Eigenvalues --- 0.45828 0.46397 RFO step: Lambda=-2.52616153D-05 EMin= 9.61160734D-02 Quartic linear search produced a step of 0.02391. Iteration 1 RMS(Cart)= 0.00367694 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 ClnCor: largest displacement from symmetrization is 7.71D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85056 0.00125 -0.00010 0.00417 0.00407 3.85464 R2 3.85056 0.00125 -0.00010 0.00417 0.00407 3.85464 R3 2.99267 0.00000 -0.00043 -0.00069 -0.00112 2.99156 R4 3.04263 0.00051 -0.00024 0.00087 0.00063 3.04326 R5 3.04263 0.00051 -0.00024 0.00087 0.00063 3.04326 A1 2.11136 0.00049 0.00000 0.00504 0.00503 2.11639 A2 2.08591 -0.00024 0.00000 -0.00252 -0.00252 2.08340 A3 1.57873 -0.00013 -0.00026 -0.00084 -0.00111 1.57763 A4 1.57873 -0.00013 -0.00026 -0.00084 -0.00111 1.57763 A5 2.08591 -0.00024 0.00000 -0.00252 -0.00252 2.08340 A6 1.57873 -0.00013 -0.00026 -0.00086 -0.00111 1.57763 A7 1.57873 -0.00013 -0.00026 -0.00086 -0.00111 1.57763 A8 1.55468 0.00026 0.00054 0.00165 0.00219 1.55687 A9 1.55468 0.00026 0.00054 0.00165 0.00219 1.55687 A10 3.15747 -0.00026 -0.00053 -0.00169 -0.00222 3.15525 A11 3.16964 -0.00045 -0.00093 -0.00284 -0.00378 3.16586 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.11147 -0.00048 0.00002 -0.00501 -0.00500 -2.11647 D3 2.11147 0.00048 -0.00002 0.00501 0.00500 2.11647 D4 2.08586 -0.00024 0.00001 -0.00251 -0.00250 2.08336 D5 -2.08586 0.00024 -0.00001 0.00251 0.00250 -2.08336 D6 -2.08586 0.00024 -0.00001 0.00251 0.00250 -2.08336 D7 2.08586 -0.00024 0.00001 -0.00251 -0.00250 2.08336 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.010542 0.001800 NO RMS Displacement 0.003679 0.001200 NO Predicted change in Energy=-1.286564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.101988 0.051799 -0.027557 2 17 0 -3.141247 1.806981 -0.027557 3 17 0 -0.062327 0.029366 -0.027557 4 9 0 -2.893521 -1.319175 -0.027557 5 9 0 -2.113200 0.032380 1.582710 6 9 0 -2.113200 0.032380 -1.637824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.039785 0.000000 3 Cl 2.039785 3.555231 0.000000 4 F 1.583065 3.135957 3.135957 0.000000 5 F 1.610423 2.607499 2.607499 2.242445 0.000000 6 F 1.610423 2.607499 2.607499 2.242445 3.220534 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.254770 2 17 0 0.000000 -1.777616 -0.745633 3 17 0 0.000000 1.777616 -0.745633 4 9 0 0.000000 0.000000 1.837835 5 9 0 -1.610267 0.000000 0.277193 6 9 0 1.610267 0.000000 0.277193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4473794 1.5816742 1.5362408 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.5484583616 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35285073 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0039 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 0.000104430 0.000180878 0.000000000 2 17 -0.000693791 0.000221129 0.000000000 3 17 0.000538399 -0.000490277 0.000000000 4 9 -0.000028841 -0.000049954 0.000000000 5 9 0.000039902 0.000069112 0.000168423 6 9 0.000039902 0.000069112 -0.000168423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693791 RMS 0.000255703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543758 RMS 0.000252165 Search for a local minimum. Step number 4 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 4 DE= -2.04D-05 DEPred=-1.29D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 6.7896D-01 4.0457D-02 Trust test= 1.58D+00 RLast= 1.35D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.03898 0.10166 0.10292 0.12356 0.20575 Eigenvalues --- 0.24997 0.24997 0.29988 0.30384 0.36070 Eigenvalues --- 0.45828 0.46637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.07349737D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.41207 -1.41207 Iteration 1 RMS(Cart)= 0.00706533 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 ClnCor: largest displacement from symmetrization is 2.38D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85464 0.00054 0.00575 -0.00052 0.00522 3.85985 R2 3.85464 0.00054 0.00575 -0.00052 0.00522 3.85985 R3 2.99156 0.00006 -0.00158 -0.00010 -0.00168 2.98988 R4 3.04326 0.00017 0.00089 -0.00065 0.00024 3.04350 R5 3.04326 0.00017 0.00089 -0.00065 0.00024 3.04350 A1 2.11639 0.00042 0.00710 0.00427 0.01136 2.12776 A2 2.08340 -0.00021 -0.00355 -0.00213 -0.00568 2.07771 A3 1.57763 -0.00004 -0.00157 0.00005 -0.00150 1.57613 A4 1.57763 -0.00004 -0.00157 0.00005 -0.00150 1.57613 A5 2.08340 -0.00021 -0.00355 -0.00213 -0.00568 2.07771 A6 1.57763 -0.00004 -0.00157 0.00005 -0.00150 1.57613 A7 1.57763 -0.00004 -0.00157 0.00005 -0.00150 1.57613 A8 1.55687 0.00007 0.00309 -0.00015 0.00295 1.55982 A9 1.55687 0.00007 0.00309 -0.00015 0.00295 1.55982 A10 3.15525 -0.00007 -0.00313 0.00010 -0.00300 3.15225 A11 3.16586 -0.00013 -0.00533 0.00029 -0.00508 3.16079 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.11647 -0.00041 -0.00706 -0.00427 -0.01133 -2.12781 D3 2.11647 0.00041 0.00706 0.00427 0.01133 2.12781 D4 2.08336 -0.00021 -0.00353 -0.00214 -0.00567 2.07769 D5 -2.08336 0.00021 0.00353 0.00214 0.00567 -2.07769 D6 -2.08336 0.00021 0.00353 0.00214 0.00567 -2.07769 D7 2.08336 -0.00021 -0.00353 -0.00214 -0.00567 2.07769 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.020369 0.001800 NO RMS Displacement 0.007066 0.001200 NO Predicted change in Energy=-1.418688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.101390 0.052835 -0.027557 2 17 0 -3.152026 1.804451 -0.027557 3 17 0 -0.059129 0.018766 -0.027557 4 9 0 -2.892479 -1.317371 -0.027557 5 9 0 -2.110230 0.037525 1.582897 6 9 0 -2.110230 0.037525 -1.638011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.042546 0.000000 3 Cl 2.042546 3.571370 0.000000 4 F 1.582178 3.132593 3.132593 0.000000 5 F 1.610551 2.607859 2.607859 2.245266 0.000000 6 F 1.610551 2.607859 2.607859 2.245266 3.220908 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.252072 2 17 0 0.000000 -1.785685 -0.739554 3 17 0 0.000000 1.785685 -0.739554 4 9 0 0.000000 0.000000 1.834250 5 9 0 -1.610454 0.000000 0.269751 6 9 0 1.610454 0.000000 0.269751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4599532 1.5716697 1.5318981 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.1821798895 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35286715 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0039 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 0.000534979 0.000926610 0.000000000 2 17 -0.000013393 -0.000397891 0.000000000 3 17 -0.000337887 -0.000210544 0.000000000 4 9 -0.000136221 -0.000235942 0.000000000 5 9 -0.000023739 -0.000041116 -0.000082979 6 9 -0.000023739 -0.000041116 0.000082979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926610 RMS 0.000293854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334328 RMS 0.000144201 Search for a local minimum. Step number 5 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 4 5 DE= -1.64D-05 DEPred=-1.42D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 6.7896D-01 7.9234D-02 Trust test= 1.16D+00 RLast= 2.64D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02874 0.10166 0.10357 0.12390 0.19594 Eigenvalues --- 0.24998 0.24998 0.30384 0.33680 0.36893 Eigenvalues --- 0.45828 0.48568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.07295328D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95009 -2.14106 1.19097 Iteration 1 RMS(Cart)= 0.00296699 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 ClnCor: largest displacement from symmetrization is 8.76D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85985 -0.00033 0.00011 -0.00069 -0.00058 3.85927 R2 3.85985 -0.00033 0.00011 -0.00069 -0.00058 3.85927 R3 2.98988 0.00027 -0.00026 0.00087 0.00061 2.99049 R4 3.04350 -0.00008 -0.00052 0.00032 -0.00020 3.04330 R5 3.04350 -0.00008 -0.00052 0.00032 -0.00020 3.04330 A1 2.12776 0.00019 0.00481 0.00089 0.00570 2.13346 A2 2.07771 -0.00009 -0.00240 -0.00045 -0.00285 2.07486 A3 1.57613 0.00002 -0.00010 -0.00020 -0.00031 1.57581 A4 1.57613 0.00002 -0.00010 -0.00020 -0.00031 1.57581 A5 2.07771 -0.00009 -0.00240 -0.00045 -0.00285 2.07486 A6 1.57613 0.00002 -0.00010 -0.00019 -0.00031 1.57581 A7 1.57613 0.00002 -0.00010 -0.00019 -0.00031 1.57581 A8 1.55982 -0.00004 0.00019 0.00040 0.00059 1.56041 A9 1.55982 -0.00004 0.00019 0.00040 0.00059 1.56041 A10 3.15225 0.00004 -0.00021 -0.00040 -0.00062 3.15163 A11 3.16079 0.00007 -0.00033 -0.00069 -0.00100 3.15979 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.12781 -0.00019 -0.00481 -0.00089 -0.00570 -2.13351 D3 2.12781 0.00019 0.00481 0.00089 0.00570 2.13351 D4 2.07769 -0.00009 -0.00241 -0.00044 -0.00285 2.07484 D5 -2.07769 0.00009 0.00241 0.00044 0.00285 -2.07484 D6 -2.07769 0.00009 0.00241 0.00044 0.00285 -2.07484 D7 2.07769 -0.00009 -0.00241 -0.00044 -0.00285 2.07484 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.008562 0.001800 NO RMS Displacement 0.002967 0.001200 NO Predicted change in Energy=-1.137599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.100647 0.054122 -0.027557 2 17 0 -3.156116 1.802473 -0.027557 3 17 0 -0.058797 0.014235 -0.027557 4 9 0 -2.891897 -1.316363 -0.027557 5 9 0 -2.109013 0.039632 1.582803 6 9 0 -2.109013 0.039632 -1.637917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.042240 0.000000 3 Cl 2.042240 3.576476 0.000000 4 F 1.582499 3.130007 3.130007 0.000000 5 F 1.610447 2.607162 2.607162 2.246083 0.000000 6 F 1.610447 2.607162 2.607162 2.246083 3.220720 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.249912 2 17 0 0.000000 -1.788238 -0.736470 3 17 0 0.000000 1.788238 -0.736470 4 9 0 0.000000 0.000000 1.832411 5 9 0 -1.610360 0.000000 0.266644 6 9 0 1.610360 0.000000 0.266644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4666144 1.5686135 1.5314582 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2002593675 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35287037 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0039 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 0.000171964 0.000297851 0.000000000 2 17 0.000058965 -0.000194737 0.000000000 3 17 -0.000198130 -0.000046304 0.000000000 4 9 -0.000010346 -0.000017920 0.000000000 5 9 -0.000011227 -0.000019445 -0.000009580 6 9 -0.000011227 -0.000019445 0.000009580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297851 RMS 0.000106120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197188 RMS 0.000062340 Search for a local minimum. Step number 6 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 4 5 6 DE= -3.22D-06 DEPred=-1.14D-06 R= 2.83D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 6.7896D-01 3.6712D-02 Trust test= 2.83D+00 RLast= 1.22D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02312 0.10166 0.10389 0.12406 0.17132 Eigenvalues --- 0.24998 0.24998 0.29810 0.30384 0.35774 Eigenvalues --- 0.45828 0.46607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.06067238D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42406 -0.47989 -0.00783 0.06366 Iteration 1 RMS(Cart)= 0.00075460 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000131 ClnCor: largest displacement from symmetrization is 1.54D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85927 -0.00020 -0.00080 -0.00014 -0.00094 3.85834 R2 3.85927 -0.00020 -0.00080 -0.00014 -0.00094 3.85834 R3 2.99049 0.00002 0.00042 -0.00026 0.00016 2.99065 R4 3.04330 -0.00001 -0.00014 0.00011 -0.00003 3.04328 R5 3.04330 -0.00001 -0.00014 0.00011 -0.00003 3.04328 A1 2.13346 0.00004 0.00146 0.00008 0.00155 2.13501 A2 2.07486 -0.00002 -0.00073 -0.00004 -0.00077 2.07409 A3 1.57581 0.00001 0.00002 -0.00003 -0.00001 1.57580 A4 1.57581 0.00001 0.00002 -0.00003 -0.00001 1.57580 A5 2.07486 -0.00002 -0.00073 -0.00004 -0.00077 2.07409 A6 1.57581 0.00001 0.00002 -0.00003 -0.00001 1.57580 A7 1.57581 0.00001 0.00002 -0.00003 -0.00001 1.57580 A8 1.56041 -0.00002 -0.00005 0.00006 0.00001 1.56041 A9 1.56041 -0.00002 -0.00005 0.00006 0.00001 1.56041 A10 3.15163 0.00002 0.00004 -0.00006 -0.00002 3.15161 A11 3.15979 0.00003 0.00010 -0.00011 -0.00001 3.15978 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.13351 -0.00004 -0.00146 -0.00008 -0.00155 -2.13505 D3 2.13351 0.00004 0.00146 0.00008 0.00155 2.13505 D4 2.07484 -0.00002 -0.00073 -0.00004 -0.00077 2.07407 D5 -2.07484 0.00002 0.00073 0.00004 0.00077 -2.07407 D6 -2.07484 0.00002 0.00073 0.00004 0.00077 -2.07407 D7 2.07484 -0.00002 -0.00073 -0.00004 -0.00077 2.07407 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002064 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-2.894331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.100372 0.054599 -0.027557 2 17 0 -3.156936 1.801709 -0.027557 3 17 0 -0.059048 0.013143 -0.027557 4 9 0 -2.891664 -1.315959 -0.027557 5 9 0 -2.108732 0.040119 1.582789 6 9 0 -2.108732 0.040119 -1.637903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041745 0.000000 3 Cl 2.041745 3.577134 0.000000 4 F 1.582585 3.128934 3.128934 0.000000 5 F 1.610432 2.606750 2.606750 2.246140 0.000000 6 F 1.610432 2.606750 2.606750 2.246140 3.220691 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.249179 2 17 0 0.000000 -1.788567 -0.735581 3 17 0 0.000000 1.788567 -0.735581 4 9 0 0.000000 0.000000 1.831764 5 9 0 -1.610346 0.000000 0.265899 6 9 0 1.610346 0.000000 0.265899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4686001 1.5682214 1.5318329 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2592892463 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35287071 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0039 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 -0.000000829 -0.000001435 0.000000000 2 17 0.000009905 -0.000014602 0.000000000 3 17 -0.000017598 0.000001277 0.000000000 4 9 0.000008456 0.000014647 0.000000000 5 9 0.000000033 0.000000057 0.000031694 6 9 0.000000033 0.000000057 -0.000031694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031694 RMS 0.000012738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031692 RMS 0.000011266 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -3.47D-07 DEPred=-2.89D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.54D-03 DXMaxT set to 4.04D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.02304 0.10166 0.10398 0.12411 0.14923 Eigenvalues --- 0.24998 0.24998 0.25039 0.30384 0.35811 Eigenvalues --- 0.45828 0.47218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.34839 -0.46594 0.09643 0.08402 -0.06290 Iteration 1 RMS(Cart)= 0.00005675 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 5.27D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85834 -0.00002 -0.00011 0.00000 -0.00011 3.85823 R2 3.85834 -0.00002 -0.00011 0.00000 -0.00011 3.85823 R3 2.99065 -0.00002 -0.00005 0.00001 -0.00004 2.99062 R4 3.04328 0.00003 0.00005 0.00005 0.00010 3.04337 R5 3.04328 0.00003 0.00005 0.00005 0.00010 3.04337 A1 2.13501 0.00000 -0.00006 0.00000 -0.00006 2.13495 A2 2.07409 0.00000 0.00003 0.00000 0.00003 2.07412 A3 1.57580 0.00000 -0.00001 0.00001 0.00001 1.57581 A4 1.57580 0.00000 -0.00001 0.00001 0.00001 1.57581 A5 2.07409 0.00000 0.00003 0.00000 0.00003 2.07412 A6 1.57580 0.00000 -0.00001 0.00001 0.00001 1.57581 A7 1.57580 0.00000 -0.00001 0.00001 0.00001 1.57581 A8 1.56041 0.00000 0.00001 -0.00003 -0.00002 1.56040 A9 1.56041 0.00000 0.00001 -0.00003 -0.00002 1.56040 A10 3.15161 0.00000 -0.00001 0.00003 0.00002 3.15162 A11 3.15978 0.00000 -0.00001 0.00005 0.00003 3.15981 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.13505 0.00000 0.00006 0.00000 0.00006 -2.13500 D3 2.13505 0.00000 -0.00006 0.00000 -0.00006 2.13500 D4 2.07407 0.00000 0.00003 0.00000 0.00003 2.07409 D5 -2.07407 0.00000 -0.00003 0.00000 -0.00003 -2.07409 D6 -2.07407 0.00000 -0.00003 0.00000 -0.00003 -2.07409 D7 2.07407 0.00000 0.00003 0.00000 0.00003 2.07409 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.592246D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0417 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5826 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6104 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6104 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.3269 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8366 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.2869 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.2869 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8366 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.2869 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.2869 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.4051 -DE/DX = 0.0 ! ! A9 A(4,1,6) 89.4051 -DE/DX = 0.0 ! ! A10 L(5,1,6,2,-1) 180.5738 -DE/DX = 0.0 ! ! A11 L(5,1,6,2,-2) 181.0422 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -122.3295 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) 122.3295 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 118.8353 -DE/DX = 0.0 ! ! D5 D(2,1,6,4) -118.8353 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -118.8353 -DE/DX = 0.0 ! ! D7 D(3,1,6,4) 118.8353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.100372 0.054599 -0.027557 2 17 0 -3.156936 1.801709 -0.027557 3 17 0 -0.059048 0.013143 -0.027557 4 9 0 -2.891664 -1.315959 -0.027557 5 9 0 -2.108732 0.040119 1.582789 6 9 0 -2.108732 0.040119 -1.637903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041745 0.000000 3 Cl 2.041745 3.577134 0.000000 4 F 1.582585 3.128934 3.128934 0.000000 5 F 1.610432 2.606750 2.606750 2.246140 0.000000 6 F 1.610432 2.606750 2.606750 2.246140 3.220691 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.249179 2 17 0 0.000000 -1.788567 -0.735581 3 17 0 0.000000 1.788567 -0.735581 4 9 0 0.000000 0.000000 1.831764 5 9 0 -1.610346 0.000000 0.265899 6 9 0 1.610346 0.000000 0.265899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4686001 1.5682214 1.5318329 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58646-101.58646 -77.36523 -24.76344 -24.72813 Alpha occ. eigenvalues -- -24.72813 -9.50629 -9.50629 -7.26967 -7.26965 Alpha occ. eigenvalues -- -7.26100 -7.26099 -7.25931 -7.25931 -6.80100 Alpha occ. eigenvalues -- -4.96582 -4.96507 -4.96408 -1.28899 -1.22935 Alpha occ. eigenvalues -- -1.21892 -0.89874 -0.87905 -0.68629 -0.57934 Alpha occ. eigenvalues -- -0.57386 -0.55339 -0.50973 -0.48126 -0.47398 Alpha occ. eigenvalues -- -0.46659 -0.42731 -0.42522 -0.40854 -0.38475 Alpha occ. eigenvalues -- -0.36595 -0.35782 -0.34620 Alpha virt. eigenvalues -- -0.08193 0.00524 0.01196 0.14207 0.21924 Alpha virt. eigenvalues -- 0.22474 0.28989 0.34276 0.34989 0.36971 Alpha virt. eigenvalues -- 0.44455 0.44491 0.46351 0.47441 0.48747 Alpha virt. eigenvalues -- 0.52488 0.53035 0.58347 0.63766 0.65626 Alpha virt. eigenvalues -- 0.80452 0.81978 0.82424 0.82550 0.84890 Alpha virt. eigenvalues -- 0.87975 0.88322 0.89074 0.96479 1.11917 Alpha virt. eigenvalues -- 1.13684 1.16335 1.18567 1.21537 1.27669 Alpha virt. eigenvalues -- 1.27890 1.28408 1.36443 1.40148 1.43772 Alpha virt. eigenvalues -- 1.50834 1.67274 1.75060 1.75713 1.80915 Alpha virt. eigenvalues -- 1.82481 1.82517 1.84842 1.86271 1.88016 Alpha virt. eigenvalues -- 1.97535 1.97819 2.02395 2.06985 2.08862 Alpha virt. eigenvalues -- 2.58465 2.66744 2.92278 3.58862 3.87381 Alpha virt. eigenvalues -- 4.21836 4.22271 4.48154 4.74230 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -101.58646-101.58646 -77.36523 -24.76344 -24.72813 1 1 P 1S 0.00000 0.00000 0.99627 0.00001 0.00000 2 2S -0.00002 0.00000 0.01419 0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 4 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00015 0.00000 6 3S 0.00012 0.00000 -0.02677 0.00014 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00046 8 3PY 0.00000 -0.00012 0.00000 0.00000 0.00000 9 3PZ -0.00005 0.00000 0.00002 0.00071 0.00000 10 4S 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2PZ 1.16538 93 3S 0.93381 94 3PX 0.56738 95 3PY 0.74777 96 3PZ 0.74514 97 4XX 0.04155 98 4YY 0.01101 99 4ZZ 0.01091 100 4XY 0.00359 101 4XZ 0.00342 102 4YZ 0.00040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.495144 0.256058 0.256058 0.336168 0.261266 0.261266 2 Cl 0.256058 16.995899 -0.035227 -0.016883 -0.042532 -0.042532 3 Cl 0.256058 -0.035227 16.995899 -0.016883 -0.042532 -0.042532 4 F 0.336168 -0.016883 -0.016883 9.019052 -0.033839 -0.033839 5 F 0.261266 -0.042532 -0.042532 -0.033839 9.182840 0.000147 6 F 0.261266 -0.042532 -0.042532 -0.033839 0.000147 9.182840 Mulliken charges: 1 1 P 1.134041 2 Cl -0.114783 3 Cl -0.114783 4 F -0.253777 5 F -0.325349 6 F -0.325349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.134041 2 Cl -0.114783 3 Cl -0.114783 4 F -0.253777 5 F -0.325349 6 F -0.325349 Electronic spatial extent (au): = 853.4304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3628 Tot= 0.3628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2951 YY= -50.0974 ZZ= -51.8792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8712 YY= 2.3265 ZZ= 0.5447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.6911 XYY= 0.0000 XXY= 0.0000 XXZ= 3.7111 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4822 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.2425 YYYY= -495.8576 ZZZZ= -234.5537 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.8676 XXZZ= -71.7605 YYZZ= -118.7651 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.362592892463D+02 E-N=-4.783394129853D+03 KE= 1.555303521099D+03 Symmetry A1 KE= 8.703730018240D+02 Symmetry A2 KE= 5.214337069349D+01 Symmetry B1 KE= 1.759648706310D+02 Symmetry B2 KE= 4.568222779509D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.586464 136.906591 2 (B2)--O -101.586464 136.906721 3 (A1)--O -77.365231 106.048245 4 (A1)--O -24.763438 37.079265 5 (B1)--O -24.728126 37.076476 6 (A1)--O -24.728125 37.082337 7 (B2)--O -9.506294 21.543473 8 (A1)--O -9.506292 21.543966 9 (B2)--O -7.269668 20.532405 10 (A1)--O -7.269648 20.535850 11 (B2)--O -7.260996 20.550011 12 (A1)--O -7.260987 20.551439 13 (A2)--O -7.259306 20.552169 14 (B1)--O -7.259305 20.552131 15 (A1)--O -6.801005 15.711307 16 (A1)--O -4.965818 14.723601 17 (B2)--O -4.965067 14.728966 18 (B1)--O -4.964079 14.720911 19 (A1)--O -1.288988 3.485910 20 (B1)--O -1.229348 3.744376 21 (A1)--O -1.218918 3.894275 22 (A1)--O -0.898743 3.004492 23 (B2)--O -0.879049 3.022157 24 (A1)--O -0.686294 3.242276 25 (B1)--O -0.579340 3.033719 26 (A1)--O -0.573859 2.894408 27 (B2)--O -0.553390 2.514100 28 (B1)--O -0.509728 2.857373 29 (A2)--O -0.481256 2.765172 30 (B2)--O -0.473979 3.050197 31 (A1)--O -0.466591 3.068122 32 (A1)--O -0.427309 3.033698 33 (B1)--O -0.425216 3.396269 34 (B2)--O -0.408538 3.125108 35 (A1)--O -0.384751 2.380721 36 (B2)--O -0.365953 2.438001 37 (B1)--O -0.357822 2.601179 38 (A2)--O -0.346200 2.754344 39 (A1)--V -0.081925 3.671939 40 (B2)--V 0.005245 3.054405 41 (A1)--V 0.011963 2.771033 42 (B1)--V 0.142072 2.719484 43 (B2)--V 0.219241 1.639262 44 (A1)--V 0.224738 1.687745 45 (A1)--V 0.289891 2.437086 46 (B1)--V 0.342759 3.148714 47 (B2)--V 0.349886 2.356252 48 (A1)--V 0.369713 2.484710 49 (A1)--V 0.444547 2.552333 50 (A2)--V 0.444907 3.038411 51 (B1)--V 0.463509 2.715731 52 (B2)--V 0.474414 2.584468 53 (A2)--V 0.487472 2.128066 54 (B1)--V 0.524878 2.702548 55 (B2)--V 0.530352 2.217217 56 (A1)--V 0.583466 2.524852 57 (B2)--V 0.637664 3.026242 58 (A1)--V 0.656261 2.933396 59 (A1)--V 0.804521 2.645426 60 (B2)--V 0.819778 2.648856 61 (A2)--V 0.824236 2.625279 62 (B1)--V 0.825500 2.631288 63 (B2)--V 0.848902 2.864554 64 (A1)--V 0.879754 2.891349 65 (A2)--V 0.883218 2.650905 66 (B1)--V 0.890741 2.757021 67 (A1)--V 0.964792 2.950673 68 (B1)--V 1.119174 4.114103 69 (A1)--V 1.136835 4.173080 70 (B2)--V 1.163352 3.288031 71 (A1)--V 1.185673 4.213750 72 (A1)--V 1.215372 3.052919 73 (A2)--V 1.276691 4.388448 74 (B1)--V 1.278901 4.242998 75 (B2)--V 1.284084 4.485006 76 (A1)--V 1.364427 4.362650 77 (B1)--V 1.401482 4.178041 78 (B2)--V 1.437715 4.502867 79 (A1)--V 1.508340 3.124187 80 (A1)--V 1.672745 2.996125 81 (B1)--V 1.750601 2.826232 82 (A2)--V 1.757129 2.811513 83 (B2)--V 1.809153 3.019265 84 (A2)--V 1.824806 2.850665 85 (A1)--V 1.825175 2.979210 86 (B1)--V 1.848423 3.362102 87 (B2)--V 1.862706 3.037515 88 (A1)--V 1.880158 3.418377 89 (B2)--V 1.975354 3.389792 90 (A1)--V 1.978193 3.439323 91 (B1)--V 2.023947 3.637427 92 (A2)--V 2.069849 3.383183 93 (B1)--V 2.088618 3.429497 94 (B1)--V 2.584649 5.817878 95 (A1)--V 2.667443 6.522943 96 (A1)--V 2.922784 6.029663 97 (A1)--V 3.588623 9.384830 98 (A1)--V 3.873812 11.096192 99 (A1)--V 4.218363 14.502346 100 (B2)--V 4.222706 14.840951 101 (A1)--V 4.481540 13.032742 102 (B1)--V 4.742303 13.451809 Total kinetic energy from orbitals= 1.555303521099D+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: Title Card Required Storage needed: 31740 in NPA, 41977 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 -76.27253 2 P 1 S Cor( 2S) 1.99981 -7.82411 3 P 1 S Val( 3S) 0.96765 -0.49055 4 P 1 S Ryd( 4S) 0.00280 0.39361 5 P 1 S Ryd( 5S) 0.00007 3.26333 6 P 1 px Cor( 2p) 1.99998 -4.95625 7 P 1 px Val( 3p) 0.45886 -0.06067 8 P 1 px Ryd( 4p) 0.01375 0.33712 9 P 1 py Cor( 2p) 1.99997 -4.96095 10 P 1 py Val( 3p) 0.71683 -0.23203 11 P 1 py Ryd( 4p) 0.01696 0.28061 12 P 1 pz Cor( 2p) 1.99998 -4.95970 13 P 1 pz Val( 3p) 0.55559 -0.16390 14 P 1 pz Ryd( 4p) 0.01380 0.31171 15 P 1 dxy Ryd( 3d) 0.01989 0.57656 16 P 1 dxz Ryd( 3d) 0.01980 0.60046 17 P 1 dyz Ryd( 3d) 0.03038 0.62953 18 P 1 dx2y2 Ryd( 3d) 0.03477 0.84099 19 P 1 dz2 Ryd( 3d) 0.02073 0.82532 20 Cl 2 S Cor( 1S) 2.00000 -100.43358 21 Cl 2 S Cor( 2S) 1.99974 -10.39934 22 Cl 2 S Val( 3S) 1.90266 -1.04089 23 Cl 2 S Ryd( 4S) 0.00111 0.60430 24 Cl 2 S Ryd( 5S) 0.00003 4.19423 25 Cl 2 px Cor( 2p) 1.99998 -7.25712 26 Cl 2 px Val( 3p) 1.96885 -0.36151 27 Cl 2 px Ryd( 4p) 0.00046 0.47183 28 Cl 2 py Cor( 2p) 1.99994 -7.26498 29 Cl 2 py Val( 3p) 1.54009 -0.37065 30 Cl 2 py Ryd( 4p) 0.00134 0.47982 31 Cl 2 pz Cor( 2p) 1.99997 -7.26050 32 Cl 2 pz Val( 3p) 1.80683 -0.36612 33 Cl 2 pz Ryd( 4p) 0.00060 0.47030 34 Cl 2 dxy Ryd( 3d) 0.00138 0.86239 35 Cl 2 dxz Ryd( 3d) 0.00044 0.83686 36 Cl 2 dyz Ryd( 3d) 0.00316 0.94840 37 Cl 2 dx2y2 Ryd( 3d) 0.00278 0.94884 38 Cl 2 dz2 Ryd( 3d) 0.00111 0.85731 39 Cl 3 S Cor( 1S) 2.00000 -100.43358 40 Cl 3 S Cor( 2S) 1.99974 -10.39934 41 Cl 3 S Val( 3S) 1.90266 -1.04089 42 Cl 3 S Ryd( 4S) 0.00111 0.60430 43 Cl 3 S Ryd( 5S) 0.00003 4.19423 44 Cl 3 px Cor( 2p) 1.99998 -7.25712 45 Cl 3 px Val( 3p) 1.96885 -0.36151 46 Cl 3 px Ryd( 4p) 0.00046 0.47183 47 Cl 3 py Cor( 2p) 1.99994 -7.26498 48 Cl 3 py Val( 3p) 1.54009 -0.37065 49 Cl 3 py Ryd( 4p) 0.00134 0.47982 50 Cl 3 pz Cor( 2p) 1.99997 -7.26050 51 Cl 3 pz Val( 3p) 1.80683 -0.36612 52 Cl 3 pz Ryd( 4p) 0.00060 0.47030 53 Cl 3 dxy Ryd( 3d) 0.00138 0.86239 54 Cl 3 dxz Ryd( 3d) 0.00044 0.83686 55 Cl 3 dyz Ryd( 3d) 0.00316 0.94840 56 Cl 3 dx2y2 Ryd( 3d) 0.00278 0.94884 57 Cl 3 dz2 Ryd( 3d) 0.00111 0.85731 58 F 4 S Cor( 1S) 1.99996 -24.52129 59 F 4 S Val( 2S) 1.89874 -1.37034 60 F 4 S Ryd( 3S) 0.00074 2.00323 61 F 4 S Ryd( 4S) 0.00013 3.98268 62 F 4 px Val( 2p) 1.96198 -0.46601 63 F 4 px Ryd( 3p) 0.00032 1.38686 64 F 4 py Val( 2p) 1.91231 -0.46791 65 F 4 py Ryd( 3p) 0.00011 1.39162 66 F 4 pz Val( 2p) 1.75302 -0.52086 67 F 4 pz Ryd( 3p) 0.00016 1.72351 68 F 4 dxy Ryd( 3d) 0.00003 1.77524 69 F 4 dxz Ryd( 3d) 0.00201 1.92039 70 F 4 dyz Ryd( 3d) 0.00216 1.89419 71 F 4 dx2y2 Ryd( 3d) 0.00005 1.82105 72 F 4 dz2 Ryd( 3d) 0.00317 2.36195 73 F 5 S Cor( 1S) 1.99997 -24.48890 74 F 5 S Val( 2S) 1.90901 -1.33985 75 F 5 S Ryd( 3S) 0.00174 1.59832 76 F 5 S Ryd( 4S) 0.00022 3.72616 77 F 5 px Val( 2p) 1.74794 -0.48316 78 F 5 px Ryd( 3p) 0.00021 2.07032 79 F 5 py Val( 2p) 1.95448 -0.44125 80 F 5 py Ryd( 3p) 0.00015 1.29901 81 F 5 pz Val( 2p) 1.94550 -0.43986 82 F 5 pz Ryd( 3p) 0.00025 1.29217 83 F 5 dxy Ryd( 3d) 0.00194 1.91382 84 F 5 dxz Ryd( 3d) 0.00191 1.92317 85 F 5 dyz Ryd( 3d) 0.00007 1.82750 86 F 5 dx2y2 Ryd( 3d) 0.00215 2.27341 87 F 5 dz2 Ryd( 3d) 0.00077 1.97415 88 F 6 S Cor( 1S) 1.99997 -24.48890 89 F 6 S Val( 2S) 1.90901 -1.33985 90 F 6 S Ryd( 3S) 0.00174 1.59832 91 F 6 S Ryd( 4S) 0.00022 3.72616 92 F 6 px Val( 2p) 1.74794 -0.48316 93 F 6 px Ryd( 3p) 0.00021 2.07032 94 F 6 py Val( 2p) 1.95448 -0.44125 95 F 6 py Ryd( 3p) 0.00015 1.29901 96 F 6 pz Val( 2p) 1.94550 -0.43986 97 F 6 pz Ryd( 3p) 0.00025 1.29217 98 F 6 dxy Ryd( 3d) 0.00194 1.91382 99 F 6 dxz Ryd( 3d) 0.00191 1.92317 100 F 6 dyz Ryd( 3d) 0.00007 1.82750 101 F 6 dx2y2 Ryd( 3d) 0.00215 2.27341 102 F 6 dz2 Ryd( 3d) 0.00077 1.97415 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.12840 9.99973 2.69893 0.17294 12.87160 Cl 2 -0.23046 9.99964 7.21842 0.01240 17.23046 Cl 3 -0.23046 9.99964 7.21842 0.01240 17.23046 F 4 -0.53489 1.99996 7.52604 0.00888 9.53489 F 5 -0.56629 1.99997 7.55693 0.00939 9.56629 F 6 -0.56629 1.99997 7.55693 0.00939 9.56629 ======================================================================= * Total * 0.00000 35.99892 39.77567 0.22540 76.00000 Natural Population -------------------------------------------------------- Core 35.99892 ( 99.9970% of 36) Valence 39.77567 ( 99.4392% of 40) Natural Minimal Basis 75.77460 ( 99.7034% of 76) Natural Rydberg Basis 0.22540 ( 0.2966% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.97)3p( 1.73)3d( 0.13)4p( 0.04) Cl 2 [core]3S( 1.90)3p( 5.32)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.32)3d( 0.01) F 4 [core]2S( 1.90)2p( 5.63)3d( 0.01) F 5 [core]2S( 1.91)2p( 5.65)3d( 0.01) F 6 [core]2S( 1.91)2p( 5.65)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 75.01727 0.98273 18 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99892 ( 99.997% of 36) Valence Lewis 39.01835 ( 97.546% of 40) ================== ============================ Total Lewis 75.01727 ( 98.707% of 76) ----------------------------------------------------- Valence non-Lewis 0.81613 ( 1.074% of 76) Rydberg non-Lewis 0.16660 ( 0.219% of 76) ================== ============================ Total non-Lewis 0.98273 ( 1.293% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90954) BD ( 1) P 1 -Cl 2 ( 31.62%) 0.5623* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4447 0.0288 0.0060 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0587 0.0000 -0.3939 -0.0325 0.0000 0.0000 0.1101 -0.3574 0.1322 ( 68.38%) 0.8269*Cl 2 s( 13.60%)p 6.32( 86.02%)d 0.03( 0.38%) 0.0000 0.0000 0.3686 -0.0121 0.0030 0.0000 0.0000 0.0000 0.0000 0.8176 -0.0264 0.0000 0.4369 -0.0137 0.0000 0.0000 0.0435 -0.0428 -0.0073 2. (1.90954) BD ( 1) P 1 -Cl 3 ( 31.62%) 0.5623* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4447 0.0288 0.0060 0.0000 0.0000 0.0000 0.0000 0.6960 0.0587 0.0000 -0.3939 -0.0325 0.0000 0.0000 -0.1101 -0.3574 0.1322 ( 68.38%) 0.8269*Cl 3 s( 13.60%)p 6.32( 86.02%)d 0.03( 0.38%) 0.0000 0.0000 0.3686 -0.0121 0.0030 0.0000 0.0000 0.0000 0.0000 -0.8176 0.0264 0.0000 0.4369 -0.0137 0.0000 0.0000 -0.0435 -0.0428 -0.0073 3. (1.95652) BD ( 1) P 1 - F 4 ( 16.29%) 0.4036* P 1 s( 19.85%)p 3.36( 66.68%)d 0.68( 13.47%) 0.0000 0.0000 -0.4455 -0.0096 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8158 -0.0359 0.0000 0.0000 0.0000 0.2467 -0.2716 ( 83.71%) 0.9150* F 4 s( 27.65%)p 2.61( 72.17%)d 0.01( 0.18%) 0.0000 -0.5258 -0.0052 0.0061 0.0000 0.0000 0.0000 0.0000 0.8495 -0.0059 0.0000 0.0000 0.0000 0.0022 -0.0418 4. (1.92719) BD ( 1) P 1 - F 5 ( 14.23%) 0.3772* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 0.4505 -0.0324 -0.0082 0.0000 -0.7064 -0.0320 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0124 0.0000 0.0061 0.0000 0.4685 -0.2758 ( 85.77%) 0.9261* F 5 s( 24.24%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 0.4922 0.0106 -0.0051 0.8695 -0.0074 0.0000 0.0000 -0.0072 -0.0015 0.0000 -0.0012 0.0000 0.0342 -0.0199 5. (1.92719) BD ( 1) P 1 - F 6 ( 14.23%) 0.3772* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 -0.4505 0.0324 0.0082 0.0000 -0.7064 -0.0320 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0124 0.0000 0.0061 0.0000 -0.4685 0.2758 ( 85.77%) 0.9261* F 6 s( 24.24%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 -0.4922 -0.0106 0.0051 0.8695 -0.0074 0.0000 0.0000 0.0072 0.0015 0.0000 -0.0012 0.0000 -0.0342 0.0199 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. (1.99981) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 2 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 12. (1.99974) CR ( 2)Cl 2 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 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 3 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 17. (1.99974) CR ( 2)Cl 3 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 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99996) CR ( 1) F 4 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 22. (1.99997) CR ( 1) F 5 s(100.00%) 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 0.0000 23. (1.99997) CR ( 1) F 6 s(100.00%) 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 0.0000 24. (1.98971) LP ( 1)Cl 2 s( 86.34%)p 0.16( 13.66%)d 0.00( 0.00%) 0.0000 -0.0003 0.9292 0.0021 -0.0008 0.0000 0.0000 0.0000 -0.0002 -0.3149 0.0057 -0.0001 -0.1933 0.0027 0.0000 0.0000 -0.0048 0.0030 0.0010 25. (1.96981) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0099 0.0000 0.0000 0.0000 26. (1.91439) LP ( 3)Cl 2 s( 0.04%)p99.99( 99.87%)d 1.97( 0.08%) 0.0000 0.0001 0.0205 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4782 -0.0045 0.0000 0.8775 0.0109 0.0000 0.0000 0.0165 0.0113 0.0210 27. (1.98971) LP ( 1)Cl 3 s( 86.34%)p 0.16( 13.66%)d 0.00( 0.00%) 0.0000 -0.0003 0.9292 0.0021 -0.0008 0.0000 0.0000 0.0000 0.0002 0.3149 -0.0057 -0.0001 -0.1933 0.0027 0.0000 0.0000 0.0048 0.0030 0.0010 28. (1.96981) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0099 0.0000 0.0000 0.0000 29. (1.91439) LP ( 3)Cl 3 s( 0.04%)p99.99( 99.87%)d 1.97( 0.08%) 0.0000 0.0001 0.0205 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.4782 0.0045 0.0000 0.8775 0.0109 0.0000 0.0000 -0.0165 0.0113 0.0210 30. (1.98739) LP ( 1) F 4 s( 72.34%)p 0.38( 27.65%)d 0.00( 0.01%) -0.0001 0.8505 -0.0038 0.0030 0.0000 0.0000 0.0000 0.0000 0.5258 -0.0046 0.0000 0.0000 0.0000 -0.0004 -0.0112 31. (1.96398) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0000 32. (1.91446) LP ( 3) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 33. (1.98362) LP ( 1) F 5 s( 75.55%)p 0.32( 24.44%)d 0.00( 0.01%) -0.0001 0.8691 -0.0076 0.0020 -0.4918 0.0017 0.0000 0.0000 -0.0503 0.0002 0.0000 -0.0015 0.0000 -0.0088 0.0051 34. (1.95641) LP ( 2) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 0.0312 0.0000 -0.0001 0.0000 0.0000 35. (1.94732) LP ( 3) F 5 s( 0.22%)p99.99( 99.68%)d 0.43( 0.10%) 0.0000 0.0473 -0.0005 0.0000 -0.0185 -0.0003 0.0000 0.0000 0.9982 0.0019 0.0000 0.0311 0.0000 -0.0005 -0.0017 36. (1.98362) LP ( 1) F 6 s( 75.55%)p 0.32( 24.44%)d 0.00( 0.01%) -0.0001 0.8691 -0.0076 0.0020 0.4918 -0.0017 0.0000 0.0000 -0.0503 0.0002 0.0000 0.0015 0.0000 -0.0088 0.0051 37. (1.95641) LP ( 2) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 -0.0312 0.0000 -0.0001 0.0000 0.0000 38. (1.94732) LP ( 3) F 6 s( 0.22%)p99.99( 99.68%)d 0.43( 0.10%) 0.0000 0.0473 -0.0005 0.0000 0.0185 0.0003 0.0000 0.0000 0.9982 0.0019 0.0000 -0.0311 0.0000 -0.0005 -0.0017 39. (0.04541) RY*( 1) P 1 s( 0.00%)p 1.00( 38.19%)d 1.62( 61.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1743 -0.5929 0.0000 0.0000 0.0000 0.0000 0.0000 0.7862 0.0000 0.0000 40. (0.04097) RY*( 2) P 1 s( 0.06%)p99.99( 32.83%)d99.99( 67.11%) 0.0000 0.0000 0.0105 0.0101 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1499 0.5531 0.0000 0.0000 0.0000 0.3947 0.7179 41. (0.01995) RY*( 3) P 1 s( 0.00%)p 1.00( 3.03%)d32.02( 96.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 -0.1733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9847 0.0000 0.0000 0.0000 42. (0.01989) 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 1.0000 0.0000 0.0000 0.0000 0.0000 43. (0.01488) RY*( 5) P 1 s( 0.00%)p 1.00( 96.98%)d 0.03( 3.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0431 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1738 0.0000 0.0000 0.0000 44. (0.00625) RY*( 6) P 1 s( 14.63%)p 4.04( 59.18%)d 1.79( 26.19%) 0.0000 0.0000 0.0043 0.3818 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.7689 0.0000 0.0000 0.0000 0.2904 0.4213 45. (0.00409) RY*( 7) P 1 s( 0.00%)p 1.00( 64.23%)d 0.56( 35.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.8010 0.0000 0.0000 0.0000 0.0000 0.0000 0.5981 0.0000 0.0000 46. (0.00189) RY*( 8) P 1 s( 85.30%)p 0.12( 9.87%)d 0.06( 4.84%) 0.0000 0.0000 -0.0027 0.9194 -0.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 0.3130 0.0000 0.0000 0.0000 -0.0664 -0.2097 47. (0.00001) RY*( 9) P 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 48. (0.00161) RY*( 1)Cl 2 s( 61.54%)p 0.55( 33.92%)d 0.07( 4.54%) 0.0000 0.0000 0.0074 0.7843 0.0155 0.0000 0.0000 0.0000 0.0000 0.0335 0.5539 0.0000 0.0120 0.1765 0.0000 0.0000 -0.0041 0.1855 0.1049 49. (0.00099) RY*( 2)Cl 2 s( 0.00%)p 1.00( 7.36%)d12.59( 92.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8382 0.4731 0.0000 0.0000 0.0000 50. (0.00030) RY*( 3)Cl 2 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2615 -0.0862 0.0000 0.0000 0.0000 51. (0.00030) RY*( 4)Cl 2 s( 0.32%)p 6.03( 1.95%)d99.99( 97.72%) 0.0000 0.0000 0.0072 0.0517 0.0225 0.0000 0.0000 0.0000 0.0000 0.0087 0.1013 0.0000 0.0366 -0.0886 0.0000 0.0000 -0.7537 -0.1026 -0.6314 52. (0.00022) RY*( 5)Cl 2 s( 17.16%)p 1.24( 21.27%)d 3.59( 61.58%) 0.0000 0.0000 -0.0105 0.3729 0.1800 0.0000 0.0000 0.0000 0.0000 -0.0399 -0.2376 0.0000 -0.0132 -0.3930 0.0000 0.0000 0.5299 -0.1764 -0.5513 53. (0.00012) RY*( 6)Cl 2 s( 1.65%)p 6.47( 10.65%)d53.27( 87.70%) 0.0000 0.0000 -0.0107 -0.0345 0.1231 0.0000 0.0000 0.0000 0.0000 -0.0297 0.2854 0.0000 -0.0081 0.1553 0.0000 0.0000 0.0431 -0.9273 0.1239 54. (0.00007) RY*( 7)Cl 2 s( 3.30%)p27.65( 91.38%)d 1.61( 5.31%) 55. (0.00003) RY*( 8)Cl 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 56. (0.00000) RY*( 9)Cl 2 s( 95.34%)p 0.00( 0.42%)d 0.04( 4.24%) 57. (0.00001) RY*(10)Cl 2 s( 20.70%)p 1.97( 40.85%)d 1.86( 38.44%) 58. (0.00161) RY*( 1)Cl 3 s( 61.54%)p 0.55( 33.92%)d 0.07( 4.54%) 0.0000 0.0000 0.0074 0.7843 0.0155 0.0000 0.0000 0.0000 0.0000 -0.0335 -0.5539 0.0000 0.0120 0.1765 0.0000 0.0000 0.0041 0.1855 0.1049 59. (0.00099) RY*( 2)Cl 3 s( 0.00%)p 1.00( 7.36%)d12.59( 92.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 -0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8382 -0.4731 0.0000 0.0000 0.0000 60. (0.00030) RY*( 3)Cl 3 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2615 -0.0862 0.0000 0.0000 0.0000 61. (0.00030) RY*( 4)Cl 3 s( 0.32%)p 6.03( 1.95%)d99.99( 97.72%) 0.0000 0.0000 0.0072 0.0517 0.0225 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.1013 0.0000 0.0366 -0.0886 0.0000 0.0000 0.7537 -0.1026 -0.6314 62. (0.00022) RY*( 5)Cl 3 s( 17.16%)p 1.24( 21.27%)d 3.59( 61.58%) 0.0000 0.0000 -0.0105 0.3729 0.1800 0.0000 0.0000 0.0000 0.0000 0.0399 0.2376 0.0000 -0.0132 -0.3930 0.0000 0.0000 -0.5299 -0.1764 -0.5513 63. (0.00012) RY*( 6)Cl 3 s( 1.65%)p 6.47( 10.65%)d53.27( 87.70%) 0.0000 0.0000 -0.0107 -0.0345 0.1231 0.0000 0.0000 0.0000 0.0000 0.0297 -0.2854 0.0000 -0.0081 0.1553 0.0000 0.0000 -0.0431 -0.9273 0.1239 64. (0.00007) RY*( 7)Cl 3 s( 3.30%)p27.65( 91.38%)d 1.61( 5.31%) 65. (0.00003) RY*( 8)Cl 3 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 66. (0.00000) RY*( 9)Cl 3 s( 95.34%)p 0.00( 0.42%)d 0.04( 4.24%) 67. (0.00001) RY*(10)Cl 3 s( 20.70%)p 1.97( 40.85%)d 1.86( 38.44%) 68. (0.00070) RY*( 1) F 4 s( 91.74%)p 0.03( 2.41%)d 0.06( 5.85%) 0.0000 0.0034 0.9477 0.1385 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.1552 0.0000 0.0000 0.0000 0.0498 -0.2367 69. (0.00031) RY*( 2) F 4 s( 0.00%)p 1.00( 94.93%)d 0.05( 5.07%) 0.0000 0.0000 0.0000 0.0000 -0.0102 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2253 0.0000 0.0000 0.0000 70. (0.00017) RY*( 3) F 4 s( 22.83%)p 0.78( 17.85%)d 2.60( 59.31%) 0.0000 -0.0082 0.0369 0.4763 0.0000 0.0000 0.0000 0.0000 0.0196 -0.4221 0.0000 0.0000 0.0000 -0.4806 0.6018 71. (0.00009) RY*( 4) F 4 s( 0.00%)p 1.00( 96.97%)d 0.03( 3.03%) 72. (0.00003) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 73. (0.00004) RY*( 6) F 4 s( 14.42%)p 3.85( 55.51%)d 2.08( 30.07%) 74. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 5.18%)d18.32( 94.82%) 75. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 3.15%)d30.79( 96.85%) 76. (0.00000) RY*( 9) F 4 s( 68.90%)p 0.35( 24.32%)d 0.10( 6.78%) 77. (0.00000) RY*(10) F 4 s( 2.11%)p 0.04( 0.09%)d46.35( 97.80%) 78. (0.00143) RY*( 1) F 5 s( 88.47%)p 0.06( 5.54%)d 0.07( 5.99%) 0.0000 0.0042 0.9314 0.1311 -0.0011 0.2335 0.0000 0.0000 -0.0013 -0.0294 0.0000 0.0611 0.0000 -0.1420 0.1898 79. (0.00034) RY*( 2) F 5 s( 34.43%)p 1.49( 51.20%)d 0.42( 14.36%) 0.0000 -0.0026 -0.0939 0.5792 -0.0064 0.3630 0.0000 0.0000 0.0028 -0.6166 0.0000 -0.0663 0.0000 0.1738 -0.3302 80. (0.00022) RY*( 3) F 5 s( 16.92%)p 3.28( 55.45%)d 1.63( 27.63%) 0.0000 -0.0034 -0.0373 0.4097 -0.0115 0.2869 0.0000 0.0000 -0.0028 0.6870 0.0000 0.0592 0.0000 0.5217 0.0247 81. (0.00015) RY*( 4) F 5 s( 0.00%)p 1.00( 78.03%)d 0.28( 21.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8833 0.0000 0.0000 0.0537 0.0000 -0.4657 0.0000 0.0000 82. (0.00006) RY*( 5) F 5 s( 0.00%)p 1.00( 16.98%)d 4.89( 83.02%) 83. (0.00004) RY*( 6) F 5 s( 28.40%)p 0.18( 5.19%)d 2.34( 66.41%) 84. (0.00001) RY*( 7) F 5 s( 0.22%)p 4.30( 0.94%)d99.99( 98.84%) 85. (0.00001) RY*( 8) F 5 s( 30.66%)p 2.26( 69.19%)d 0.00( 0.15%) 86. (0.00001) RY*( 9) F 5 s( 0.00%)p 1.00( 5.09%)d18.65( 94.91%) 87. (0.00001) RY*(10) F 5 s( 0.89%)p14.38( 12.77%)d97.29( 86.35%) 88. (0.00143) RY*( 1) F 6 s( 88.47%)p 0.06( 5.54%)d 0.07( 5.99%) 0.0000 0.0042 0.9314 0.1311 0.0011 -0.2335 0.0000 0.0000 -0.0013 -0.0294 0.0000 -0.0611 0.0000 -0.1420 0.1898 89. (0.00034) RY*( 2) F 6 s( 34.43%)p 1.49( 51.20%)d 0.42( 14.36%) 0.0000 -0.0026 -0.0939 0.5792 0.0064 -0.3630 0.0000 0.0000 0.0028 -0.6166 0.0000 0.0663 0.0000 0.1738 -0.3302 90. (0.00022) RY*( 3) F 6 s( 16.92%)p 3.28( 55.45%)d 1.63( 27.63%) 0.0000 -0.0034 -0.0373 0.4097 0.0115 -0.2869 0.0000 0.0000 -0.0028 0.6870 0.0000 -0.0592 0.0000 0.5217 0.0247 91. (0.00015) RY*( 4) F 6 s( 0.00%)p 1.00( 78.03%)d 0.28( 21.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8833 0.0000 0.0000 -0.0537 0.0000 -0.4657 0.0000 0.0000 92. (0.00006) RY*( 5) F 6 s( 0.00%)p 1.00( 16.98%)d 4.89( 83.02%) 93. (0.00004) RY*( 6) F 6 s( 28.40%)p 0.18( 5.19%)d 2.34( 66.41%) 94. (0.00001) RY*( 7) F 6 s( 0.22%)p 4.30( 0.94%)d99.99( 98.84%) 95. (0.00001) RY*( 8) F 6 s( 30.66%)p 2.26( 69.19%)d 0.00( 0.15%) 96. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 5.09%)d18.65( 94.91%) 97. (0.00001) RY*(10) F 6 s( 0.89%)p14.38( 12.77%)d97.29( 86.35%) 98. (0.15003) BD*( 1) P 1 -Cl 2 ( 68.38%) 0.8269* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4447 0.0288 0.0060 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0587 0.0000 -0.3939 -0.0325 0.0000 0.0000 0.1101 -0.3574 0.1322 ( 31.62%) -0.5623*Cl 2 s( 13.60%)p 6.32( 86.02%)d 0.03( 0.38%) 0.0000 0.0000 0.3686 -0.0121 0.0030 0.0000 0.0000 0.0000 0.0000 0.8176 -0.0264 0.0000 0.4369 -0.0137 0.0000 0.0000 0.0435 -0.0428 -0.0073 99. (0.15003) BD*( 1) P 1 -Cl 3 ( 68.38%) 0.8269* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4447 0.0288 0.0060 0.0000 0.0000 0.0000 0.0000 0.6960 0.0587 0.0000 -0.3939 -0.0325 0.0000 0.0000 -0.1101 -0.3574 0.1322 ( 31.62%) -0.5623*Cl 3 s( 13.60%)p 6.32( 86.02%)d 0.03( 0.38%) 0.0000 0.0000 0.3686 -0.0121 0.0030 0.0000 0.0000 0.0000 0.0000 -0.8176 0.0264 0.0000 0.4369 -0.0137 0.0000 0.0000 -0.0435 -0.0428 -0.0073 100. (0.18308) BD*( 1) P 1 - F 4 ( 83.71%) 0.9150* P 1 s( 19.85%)p 3.36( 66.68%)d 0.68( 13.47%) 0.0000 0.0000 -0.4455 -0.0096 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8158 -0.0359 0.0000 0.0000 0.0000 0.2467 -0.2716 ( 16.29%) -0.4036* F 4 s( 27.65%)p 2.61( 72.17%)d 0.01( 0.18%) 0.0000 -0.5258 -0.0052 0.0061 0.0000 0.0000 0.0000 0.0000 0.8495 -0.0059 0.0000 0.0000 0.0000 0.0022 -0.0418 101. (0.16649) BD*( 1) P 1 - F 5 ( 85.77%) 0.9261* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 0.4505 -0.0324 -0.0082 0.0000 -0.7064 -0.0320 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0124 0.0000 0.0061 0.0000 0.4685 -0.2758 ( 14.23%) -0.3772* F 5 s( 24.24%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 0.4922 0.0106 -0.0051 0.8695 -0.0074 0.0000 0.0000 -0.0072 -0.0015 0.0000 -0.0012 0.0000 0.0342 -0.0199 102. (0.16649) BD*( 1) P 1 - F 6 ( 85.77%) 0.9261* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 -0.4505 0.0324 0.0082 0.0000 -0.7064 -0.0320 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0124 0.0000 0.0061 0.0000 -0.4685 0.2758 ( 14.23%) -0.3772* F 6 s( 24.24%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 -0.4922 -0.0106 0.0051 0.8695 -0.0074 0.0000 0.0000 0.0072 0.0015 0.0000 -0.0012 0.0000 -0.0342 0.0199 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 ======================================================================================== 25. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3)Cl 2 -- -- 28.5 270.0 -- -- -- -- 28. LP ( 2)Cl 3 -- -- 90.0 0.0 -- -- -- -- 29. LP ( 3)Cl 3 -- -- 28.5 90.0 -- -- -- -- 30. LP ( 1) F 4 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 34. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3) F 5 -- -- 1.1 180.0 -- -- -- -- 37. LP ( 2) F 6 -- -- 90.0 90.0 -- -- -- -- 38. LP ( 3) F 6 -- -- 1.1 0.0 -- -- -- -- 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 -Cl 2 / 39. RY*( 1) P 1 0.53 1.05 0.021 1. BD ( 1) P 1 -Cl 2 / 78. RY*( 1) F 5 0.70 2.33 0.037 1. BD ( 1) P 1 -Cl 2 / 88. RY*( 1) F 6 0.70 2.33 0.037 1. BD ( 1) P 1 -Cl 2 / 98. BD*( 1) P 1 -Cl 2 0.81 0.74 0.022 1. BD ( 1) P 1 -Cl 2 / 99. BD*( 1) P 1 -Cl 3 3.55 0.74 0.046 1. BD ( 1) P 1 -Cl 2 /100. BD*( 1) P 1 - F 4 1.56 0.83 0.033 1. BD ( 1) P 1 -Cl 2 /101. BD*( 1) P 1 - F 5 42.68 0.99 0.187 1. BD ( 1) P 1 -Cl 2 /102. BD*( 1) P 1 - F 6 42.68 0.99 0.187 2. BD ( 1) P 1 -Cl 3 / 39. RY*( 1) P 1 0.53 1.05 0.021 2. BD ( 1) P 1 -Cl 3 / 78. RY*( 1) F 5 0.70 2.33 0.037 2. BD ( 1) P 1 -Cl 3 / 88. RY*( 1) F 6 0.70 2.33 0.037 2. BD ( 1) P 1 -Cl 3 / 98. BD*( 1) P 1 -Cl 2 3.55 0.74 0.046 2. BD ( 1) P 1 -Cl 3 / 99. BD*( 1) P 1 -Cl 3 0.81 0.74 0.022 2. BD ( 1) P 1 -Cl 3 /100. BD*( 1) P 1 - F 4 1.56 0.83 0.033 2. BD ( 1) P 1 -Cl 3 /101. BD*( 1) P 1 - F 5 42.68 0.99 0.187 2. BD ( 1) P 1 -Cl 3 /102. BD*( 1) P 1 - F 6 42.68 0.99 0.187 3. BD ( 1) P 1 - F 4 / 40. RY*( 2) P 1 0.72 1.50 0.029 3. BD ( 1) P 1 - F 4 / 44. RY*( 6) P 1 0.50 1.40 0.024 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 -Cl 2 0.94 1.06 0.029 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 -Cl 3 0.94 1.06 0.029 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 - F 5 23.27 1.32 0.161 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 - F 6 23.27 1.32 0.161 4. BD ( 1) P 1 - F 5 / 43. RY*( 5) P 1 0.56 1.22 0.024 4. BD ( 1) P 1 - F 5 / 98. BD*( 1) P 1 -Cl 2 16.41 0.96 0.114 4. BD ( 1) P 1 - F 5 / 99. BD*( 1) P 1 -Cl 3 16.41 0.96 0.114 4. BD ( 1) P 1 - F 5 /100. BD*( 1) P 1 - F 4 23.57 1.05 0.145 4. BD ( 1) P 1 - F 5 /102. BD*( 1) P 1 - F 6 19.09 1.22 0.139 5. BD ( 1) P 1 - F 6 / 43. RY*( 5) P 1 0.56 1.22 0.024 5. BD ( 1) P 1 - F 6 / 98. BD*( 1) P 1 -Cl 2 16.41 0.96 0.114 5. BD ( 1) P 1 - F 6 / 99. BD*( 1) P 1 -Cl 3 16.41 0.96 0.114 5. BD ( 1) P 1 - F 6 /100. BD*( 1) P 1 - F 4 23.57 1.05 0.145 5. BD ( 1) P 1 - F 6 /101. BD*( 1) P 1 - F 5 19.09 1.22 0.139 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 1.58 8.00 0.105 7. CR ( 2) P 1 /101. BD*( 1) P 1 - F 5 2.11 8.16 0.122 7. CR ( 2) P 1 /102. BD*( 1) P 1 - F 6 2.11 8.16 0.122 12. CR ( 2)Cl 2 / 39. RY*( 1) P 1 1.72 10.79 0.123 12. CR ( 2)Cl 2 / 45. RY*( 7) P 1 0.56 10.89 0.070 12. CR ( 2)Cl 2 / 99. BD*( 1) P 1 -Cl 3 0.73 10.48 0.081 12. CR ( 2)Cl 2 /100. BD*( 1) P 1 - F 4 0.62 10.57 0.076 17. CR ( 2)Cl 3 / 39. RY*( 1) P 1 1.72 10.79 0.123 17. CR ( 2)Cl 3 / 45. RY*( 7) P 1 0.56 10.89 0.070 17. CR ( 2)Cl 3 / 98. BD*( 1) P 1 -Cl 2 0.73 10.48 0.081 17. CR ( 2)Cl 3 /100. BD*( 1) P 1 - F 4 0.62 10.57 0.076 21. CR ( 1) F 4 / 40. RY*( 2) P 1 1.16 25.04 0.154 21. CR ( 1) F 4 / 44. RY*( 6) P 1 0.73 24.94 0.121 22. CR ( 1) F 5 / 43. RY*( 5) P 1 1.31 24.83 0.162 22. CR ( 1) F 5 /100. BD*( 1) P 1 - F 4 0.52 24.66 0.106 22. CR ( 1) F 5 /102. BD*( 1) P 1 - F 6 2.55 24.83 0.234 23. CR ( 1) F 6 / 43. RY*( 5) P 1 1.31 24.83 0.162 23. CR ( 1) F 6 /100. BD*( 1) P 1 - F 4 0.52 24.66 0.106 23. CR ( 1) F 6 /101. BD*( 1) P 1 - F 5 2.55 24.83 0.234 24. LP ( 1)Cl 2 / 39. RY*( 1) P 1 1.60 1.35 0.042 24. LP ( 1)Cl 2 / 45. RY*( 7) P 1 1.41 1.45 0.040 24. LP ( 1)Cl 2 / 99. BD*( 1) P 1 -Cl 3 1.70 1.04 0.039 24. LP ( 1)Cl 2 /100. BD*( 1) P 1 - F 4 1.28 1.13 0.036 24. LP ( 1)Cl 2 /101. BD*( 1) P 1 - F 5 0.75 1.30 0.029 24. LP ( 1)Cl 2 /102. BD*( 1) P 1 - F 6 0.75 1.30 0.029 25. LP ( 2)Cl 2 / 42. RY*( 4) P 1 1.60 0.94 0.035 25. LP ( 2)Cl 2 /101. BD*( 1) P 1 - F 5 3.60 0.70 0.046 25. LP ( 2)Cl 2 /102. BD*( 1) P 1 - F 6 3.60 0.70 0.046 26. LP ( 3)Cl 2 / 39. RY*( 1) P 1 1.27 0.76 0.028 26. LP ( 3)Cl 2 / 40. RY*( 2) P 1 2.08 0.88 0.039 26. LP ( 3)Cl 2 / 99. BD*( 1) P 1 -Cl 3 5.39 0.45 0.045 26. LP ( 3)Cl 2 /100. BD*( 1) P 1 - F 4 6.89 0.54 0.056 27. LP ( 1)Cl 3 / 39. RY*( 1) P 1 1.60 1.35 0.042 27. LP ( 1)Cl 3 / 45. RY*( 7) P 1 1.41 1.45 0.040 27. LP ( 1)Cl 3 / 98. BD*( 1) P 1 -Cl 2 1.70 1.04 0.039 27. LP ( 1)Cl 3 /100. BD*( 1) P 1 - F 4 1.28 1.13 0.036 27. LP ( 1)Cl 3 /101. BD*( 1) P 1 - F 5 0.75 1.30 0.029 27. LP ( 1)Cl 3 /102. BD*( 1) P 1 - F 6 0.75 1.30 0.029 28. LP ( 2)Cl 3 / 42. RY*( 4) P 1 1.60 0.94 0.035 28. LP ( 2)Cl 3 /101. BD*( 1) P 1 - F 5 3.60 0.70 0.046 28. LP ( 2)Cl 3 /102. BD*( 1) P 1 - F 6 3.60 0.70 0.046 29. LP ( 3)Cl 3 / 39. RY*( 1) P 1 1.27 0.76 0.028 29. LP ( 3)Cl 3 / 40. RY*( 2) P 1 2.08 0.88 0.039 29. LP ( 3)Cl 3 / 98. BD*( 1) P 1 -Cl 2 5.39 0.45 0.045 29. LP ( 3)Cl 3 /100. BD*( 1) P 1 - F 4 6.89 0.54 0.056 30. LP ( 1) F 4 / 40. RY*( 2) P 1 2.12 1.62 0.053 30. LP ( 1) F 4 / 44. RY*( 6) P 1 3.85 1.52 0.068 30. LP ( 1) F 4 / 98. BD*( 1) P 1 -Cl 2 1.28 1.18 0.036 30. LP ( 1) F 4 / 99. BD*( 1) P 1 -Cl 3 1.28 1.18 0.036 30. LP ( 1) F 4 /101. BD*( 1) P 1 - F 5 0.80 1.44 0.031 30. LP ( 1) F 4 /102. BD*( 1) P 1 - F 6 0.80 1.44 0.031 31. LP ( 2) F 4 / 41. RY*( 3) P 1 4.46 1.06 0.062 31. LP ( 2) F 4 /101. BD*( 1) P 1 - F 5 5.13 0.80 0.059 31. LP ( 2) F 4 /102. BD*( 1) P 1 - F 6 5.13 0.80 0.059 32. LP ( 3) F 4 / 39. RY*( 1) P 1 9.03 0.86 0.080 32. LP ( 3) F 4 / 45. RY*( 7) P 1 0.62 0.96 0.022 32. LP ( 3) F 4 / 98. BD*( 1) P 1 -Cl 2 7.68 0.55 0.059 32. LP ( 3) F 4 / 99. BD*( 1) P 1 -Cl 3 7.68 0.55 0.059 33. LP ( 1) F 5 / 43. RY*( 5) P 1 5.18 1.44 0.077 33. LP ( 1) F 5 / 46. RY*( 8) P 1 0.57 1.63 0.027 33. LP ( 1) F 5 /100. BD*( 1) P 1 - F 4 0.93 1.27 0.032 33. LP ( 1) F 5 /102. BD*( 1) P 1 - F 6 8.77 1.44 0.104 34. LP ( 2) F 5 / 39. RY*( 1) P 1 0.82 0.84 0.023 34. LP ( 2) F 5 / 42. RY*( 4) P 1 4.83 1.02 0.063 34. LP ( 2) F 5 / 98. BD*( 1) P 1 -Cl 2 4.14 0.52 0.043 34. LP ( 2) F 5 / 99. BD*( 1) P 1 -Cl 3 4.14 0.52 0.043 35. LP ( 3) F 5 / 41. RY*( 3) P 1 4.38 1.04 0.061 35. LP ( 3) F 5 / 98. BD*( 1) P 1 -Cl 2 1.28 0.52 0.024 35. LP ( 3) F 5 / 99. BD*( 1) P 1 -Cl 3 1.28 0.52 0.024 35. LP ( 3) F 5 /100. BD*( 1) P 1 - F 4 8.28 0.61 0.066 36. LP ( 1) F 6 / 43. RY*( 5) P 1 5.18 1.44 0.077 36. LP ( 1) F 6 / 46. RY*( 8) P 1 0.57 1.63 0.027 36. LP ( 1) F 6 /100. BD*( 1) P 1 - F 4 0.93 1.27 0.032 36. LP ( 1) F 6 /101. BD*( 1) P 1 - F 5 8.77 1.44 0.104 37. LP ( 2) F 6 / 39. RY*( 1) P 1 0.82 0.84 0.023 37. LP ( 2) F 6 / 42. RY*( 4) P 1 4.83 1.02 0.063 37. LP ( 2) F 6 / 98. BD*( 1) P 1 -Cl 2 4.14 0.52 0.043 37. LP ( 2) F 6 / 99. BD*( 1) P 1 -Cl 3 4.14 0.52 0.043 38. LP ( 3) F 6 / 41. RY*( 3) P 1 4.38 1.04 0.061 38. LP ( 3) F 6 / 98. BD*( 1) P 1 -Cl 2 1.28 0.52 0.024 38. LP ( 3) F 6 / 99. BD*( 1) P 1 -Cl 3 1.28 0.52 0.024 38. LP ( 3) F 6 /100. BD*( 1) P 1 - F 4 8.28 0.61 0.066 98. BD*( 1) P 1 -Cl 2 / 39. RY*( 1) P 1 3.88 0.31 0.099 98. BD*( 1) P 1 -Cl 2 / 40. RY*( 2) P 1 1.13 0.43 0.064 98. BD*( 1) P 1 -Cl 2 / 44. RY*( 6) P 1 0.70 0.34 0.049 98. BD*( 1) P 1 -Cl 2 / 45. RY*( 7) P 1 0.78 0.41 0.057 98. BD*( 1) P 1 -Cl 2 / 48. RY*( 1)Cl 2 2.42 0.53 0.117 98. BD*( 1) P 1 -Cl 2 / 51. RY*( 4)Cl 2 0.56 0.81 0.070 98. BD*( 1) P 1 -Cl 2 / 52. RY*( 5)Cl 2 1.36 0.80 0.107 98. BD*( 1) P 1 -Cl 2 / 53. RY*( 6)Cl 2 0.53 0.88 0.070 98. BD*( 1) P 1 -Cl 2 /100. BD*( 1) P 1 - F 4 4.47 0.09 0.044 98. BD*( 1) P 1 -Cl 2 /101. BD*( 1) P 1 - F 5 22.68 0.25 0.171 98. BD*( 1) P 1 -Cl 2 /102. BD*( 1) P 1 - F 6 22.68 0.25 0.171 99. BD*( 1) P 1 -Cl 3 / 39. RY*( 1) P 1 3.88 0.31 0.099 99. BD*( 1) P 1 -Cl 3 / 40. RY*( 2) P 1 1.13 0.43 0.064 99. BD*( 1) P 1 -Cl 3 / 44. RY*( 6) P 1 0.70 0.34 0.049 99. BD*( 1) P 1 -Cl 3 / 45. RY*( 7) P 1 0.78 0.41 0.057 99. BD*( 1) P 1 -Cl 3 / 58. RY*( 1)Cl 3 2.42 0.53 0.117 99. BD*( 1) P 1 -Cl 3 / 61. RY*( 4)Cl 3 0.56 0.81 0.070 99. BD*( 1) P 1 -Cl 3 / 62. RY*( 5)Cl 3 1.36 0.80 0.107 99. BD*( 1) P 1 -Cl 3 / 63. RY*( 6)Cl 3 0.53 0.88 0.070 99. BD*( 1) P 1 -Cl 3 /100. BD*( 1) P 1 - F 4 4.47 0.09 0.044 99. BD*( 1) P 1 -Cl 3 /101. BD*( 1) P 1 - F 5 22.68 0.25 0.171 99. BD*( 1) P 1 -Cl 3 /102. BD*( 1) P 1 - F 6 22.68 0.25 0.171 100. BD*( 1) P 1 - F 4 / 40. RY*( 2) P 1 21.07 0.34 0.227 100. BD*( 1) P 1 - F 4 / 44. RY*( 6) P 1 1.44 0.25 0.055 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 1.52 0.36 0.069 100. BD*( 1) P 1 - F 4 / 68. RY*( 1) F 4 1.08 1.70 0.126 100. BD*( 1) P 1 - F 4 /101. BD*( 1) P 1 - F 5 38.93 0.16 0.171 100. BD*( 1) P 1 - F 4 /102. BD*( 1) P 1 - F 6 38.93 0.16 0.171 101. BD*( 1) P 1 - F 5 / 46. RY*( 8) P 1 0.55 0.19 0.032 101. BD*( 1) P 1 - F 5 / 78. RY*( 1) F 5 0.54 1.34 0.082 101. BD*( 1) P 1 - F 5 / 88. RY*( 1) F 6 0.79 1.34 0.100 102. BD*( 1) P 1 - F 6 / 46. RY*( 8) P 1 0.55 0.19 0.032 102. BD*( 1) P 1 - F 6 / 78. RY*( 1) F 5 0.79 1.34 0.100 102. BD*( 1) P 1 - F 6 / 88. RY*( 1) F 6 0.54 1.34 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 -Cl 2 1.90954 -0.65722 101(g),102(g),99(g),100(g) 98(g),78(v),88(v),39(g) 2. BD ( 1) P 1 -Cl 3 1.90954 -0.65722 101(g),102(g),98(g),100(g) 99(g),78(v),88(v),39(g) 3. BD ( 1) P 1 - F 4 1.95652 -0.97961 101(g),102(g),98(g),99(g) 40(g) 4. BD ( 1) P 1 - F 5 1.92719 -0.88090 100(g),102(g),98(g),99(g) 43(g) 5. BD ( 1) P 1 - F 6 1.92719 -0.88090 100(g),101(g),98(g),99(g) 43(g) 6. CR ( 1) P 1 2.00000 -76.27254 7. CR ( 2) P 1 1.99981 -7.82401 101(g),102(g),100(g) 8. CR ( 3) P 1 1.99998 -4.95625 9. CR ( 4) P 1 1.99997 -4.96095 10. CR ( 5) P 1 1.99998 -4.95969 11. CR ( 1)Cl 2 2.00000 -100.43359 12. CR ( 2)Cl 2 1.99974 -10.40027 39(v),99(v),100(v),45(v) 13. CR ( 3)Cl 2 1.99998 -7.25715 14. CR ( 4)Cl 2 1.99994 -7.26497 15. CR ( 5)Cl 2 1.99997 -7.26050 16. CR ( 1)Cl 3 2.00000 -100.43359 17. CR ( 2)Cl 3 1.99974 -10.40027 39(v),98(v),100(v),45(v) 18. CR ( 3)Cl 3 1.99998 -7.25715 19. CR ( 4)Cl 3 1.99994 -7.26497 20. CR ( 5)Cl 3 1.99997 -7.26050 21. CR ( 1) F 4 1.99996 -24.52179 40(v),44(v) 22. CR ( 1) F 5 1.99997 -24.48935 102(v),43(v),100(v) 23. CR ( 1) F 6 1.99997 -24.48935 101(v),43(v),100(v) 24. LP ( 1)Cl 2 1.98971 -0.96003 99(v),39(v),45(v),100(v) 101(v),102(v) 25. LP ( 2)Cl 2 1.96981 -0.36167 101(v),102(v),42(v) 26. LP ( 3)Cl 2 1.91439 -0.36483 100(v),99(v),40(v),39(v) 27. LP ( 1)Cl 3 1.98971 -0.96003 98(v),39(v),45(v),100(v) 101(v),102(v) 28. LP ( 2)Cl 3 1.96981 -0.36167 101(v),102(v),42(v) 29. LP ( 3)Cl 3 1.91439 -0.36483 100(v),98(v),40(v),39(v) 30. LP ( 1) F 4 1.98739 -1.09970 44(v),40(v),98(v),99(v) 101(v),102(v) 31. LP ( 2) F 4 1.96398 -0.46759 101(v),102(v),41(v) 32. LP ( 3) F 4 1.91446 -0.46972 39(v),98(v),99(v),45(v) 33. LP ( 1) F 5 1.98362 -1.10135 102(v),43(v),100(v),46(v) 34. LP ( 2) F 5 1.95641 -0.44282 42(v),98(v),99(v),39(v) 35. LP ( 3) F 5 1.94732 -0.44328 100(v),41(v),98(v),99(v) 36. LP ( 1) F 6 1.98362 -1.10135 101(v),43(v),100(v),46(v) 37. LP ( 2) F 6 1.95641 -0.44282 42(v),98(v),99(v),39(v) 38. LP ( 3) F 6 1.94732 -0.44328 100(v),41(v),98(v),99(v) 39. RY*( 1) P 1 0.04541 0.39425 40. RY*( 2) P 1 0.04097 0.51551 41. RY*( 3) P 1 0.01995 0.59474 42. RY*( 4) P 1 0.01989 0.57656 43. RY*( 5) P 1 0.01488 0.33700 44. RY*( 6) P 1 0.00625 0.41714 45. RY*( 7) P 1 0.00409 0.48739 46. RY*( 8) P 1 0.00189 0.53011 47. RY*( 9) P 1 0.00001 3.17905 48. RY*( 1)Cl 2 0.00161 0.61503 49. RY*( 2)Cl 2 0.00099 0.87830 50. RY*( 3)Cl 2 0.00030 0.46901 51. RY*( 4)Cl 2 0.00030 0.89031 52. RY*( 5)Cl 2 0.00022 0.88046 53. RY*( 6)Cl 2 0.00012 0.96427 54. RY*( 7)Cl 2 0.00007 0.48333 55. RY*( 8)Cl 2 0.00003 0.82395 56. RY*( 9)Cl 2 0.00000 4.07997 57. RY*( 10)Cl 2 0.00001 0.58228 58. RY*( 1)Cl 3 0.00161 0.61503 59. RY*( 2)Cl 3 0.00099 0.87830 60. RY*( 3)Cl 3 0.00030 0.46901 61. RY*( 4)Cl 3 0.00030 0.89031 62. RY*( 5)Cl 3 0.00022 0.88046 63. RY*( 6)Cl 3 0.00012 0.96427 64. RY*( 7)Cl 3 0.00007 0.48333 65. RY*( 8)Cl 3 0.00003 0.82395 66. RY*( 9)Cl 3 0.00000 4.07997 67. RY*( 10)Cl 3 0.00001 0.58228 68. RY*( 1) F 4 0.00070 1.87229 69. RY*( 2) F 4 0.00031 1.45727 70. RY*( 3) F 4 0.00017 2.47829 71. RY*( 4) F 4 0.00009 1.37065 72. RY*( 5) F 4 0.00003 1.77524 73. RY*( 6) F 4 0.00004 1.41216 74. RY*( 7) F 4 0.00001 1.85157 75. RY*( 8) F 4 0.00002 1.91697 76. RY*( 9) F 4 0.00000 4.10174 77. RY*( 10) F 4 0.00000 2.03151 78. RY*( 1) F 5 0.00143 1.67220 79. RY*( 2) F 5 0.00034 2.21708 80. RY*( 3) F 5 0.00022 2.00019 81. RY*( 4) F 5 0.00015 1.43691 82. RY*( 5) F 5 0.00006 1.71977 83. RY*( 6) F 5 0.00004 2.43617 84. RY*( 7) F 5 0.00001 1.90080 85. RY*( 8) F 5 0.00001 2.88952 86. RY*( 9) F 5 0.00001 1.88523 87. RY*( 10) F 5 0.00001 1.74712 88. RY*( 1) F 6 0.00143 1.67220 89. RY*( 2) F 6 0.00034 2.21708 90. RY*( 3) F 6 0.00022 2.00019 91. RY*( 4) F 6 0.00015 1.43691 92. RY*( 5) F 6 0.00006 1.71977 93. RY*( 6) F 6 0.00004 2.43617 94. RY*( 7) F 6 0.00001 1.90080 95. RY*( 8) F 6 0.00001 2.88952 96. RY*( 9) F 6 0.00001 1.88523 97. RY*( 10) F 6 0.00001 1.74712 98. BD*( 1) P 1 -Cl 2 0.15003 0.08151 99(g),101(g),102(g),39(g) 48(g),100(g),52(g),40(g) 45(g),44(g),51(g),53(g) 99. BD*( 1) P 1 -Cl 3 0.15003 0.08151 98(g),101(g),102(g),39(g) 58(g),100(g),62(g),40(g) 45(g),44(g),61(g),63(g) 100. BD*( 1) P 1 - F 4 0.18308 0.17121 101(g),102(g),40(g),98(g) 99(g),46(g),44(g),68(g) 101. BD*( 1) P 1 - F 5 0.16649 0.33613 102(g),43(g),100(g),98(g) 99(g),88(v),46(g),78(g) 102. BD*( 1) P 1 - F 6 0.16649 0.33613 101(g),43(g),100(g),98(g) 99(g),78(v),46(g),88(g) ------------------------------- Total Lewis 75.01727 ( 98.7069%) Valence non-Lewis 0.81613 ( 1.0739%) Rydberg non-Lewis 0.16660 ( 0.2192%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-059|FOpt|RB3LYP|6-31G(d,p)|Cl2F3P1|J T3818|07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|P,-2.100 371792,0.054599216,-0.02755704|Cl,-3.1569363792,1.8017094559,-0.027557 04|Cl,-0.059047647,0.0131425856,-0.02755704|F,-2.8916641274,-1.3159593 303,-0.02755704|F,-2.1087317807,0.0401192906,1.5827885458|F,-2.1087317 807,0.0401192906,-1.6379026258||Version=EM64W-G09RevD.01|State=1-A1|HF =-1561.3528707|RMSD=6.425e-009|RMSF=1.274e-005|Dipole=0.0713779,0.1236 301,0.|Quadrupole=1.3985188,0.7361407,-2.1346594,-0.5736362,0.,0.|PG=C 02V [C2(P1F1),SGV(Cl2),SGV'(F2)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 2 minutes 46.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 21:12:50 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: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-2.100371792,0.054599216,-0.02755704 Cl,0,-3.1569363792,1.8017094559,-0.02755704 Cl,0,-0.059047647,0.0131425856,-0.02755704 F,0,-2.8916641274,-1.3159593303,-0.02755704 F,0,-2.1087317807,0.0401192906,1.5827885458 F,0,-2.1087317807,0.0401192906,-1.6379026258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0417 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5826 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6104 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6104 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.3269 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8366 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 90.2869 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 90.2869 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8366 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.2869 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.2869 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 89.4051 calculate D2E/DX2 analytically ! ! A9 A(4,1,6) 89.4051 calculate D2E/DX2 analytically ! ! A10 L(5,1,6,2,-1) 180.5738 calculate D2E/DX2 analytically ! ! A11 L(5,1,6,2,-2) 181.0422 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -122.3295 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,3) 122.3295 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 118.8353 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,4) -118.8353 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -118.8353 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,4) 118.8353 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 -2.100372 0.054599 -0.027557 2 17 0 -3.156936 1.801709 -0.027557 3 17 0 -0.059048 0.013143 -0.027557 4 9 0 -2.891664 -1.315959 -0.027557 5 9 0 -2.108732 0.040119 1.582789 6 9 0 -2.108732 0.040119 -1.637903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041745 0.000000 3 Cl 2.041745 3.577134 0.000000 4 F 1.582585 3.128934 3.128934 0.000000 5 F 1.610432 2.606750 2.606750 2.246140 0.000000 6 F 1.610432 2.606750 2.606750 2.246140 3.220691 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.249179 2 17 0 0.000000 -1.788567 -0.735581 3 17 0 0.000000 1.788567 -0.735581 4 9 0 0.000000 0.000000 1.831764 5 9 0 -1.610346 0.000000 0.265899 6 9 0 1.610346 0.000000 0.265899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4686001 1.5682214 1.5318329 Standard basis: 6-31G(d,p) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2592892463 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2_eq.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) Keep R1 ints in memory in symmetry-blocked form, NReq=17397754. 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) = -1561.35287071 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 102 NOA= 38 NOB= 38 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=17349240. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.62D-14 6.67D-09 XBig12= 4.36D+01 3.68D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.62D-14 6.67D-09 XBig12= 5.27D+00 7.40D-01. 15 vectors produced by pass 2 Test12= 1.62D-14 6.67D-09 XBig12= 1.82D-01 1.19D-01. 15 vectors produced by pass 3 Test12= 1.62D-14 6.67D-09 XBig12= 3.85D-03 1.70D-02. 15 vectors produced by pass 4 Test12= 1.62D-14 6.67D-09 XBig12= 2.89D-05 1.38D-03. 15 vectors produced by pass 5 Test12= 1.62D-14 6.67D-09 XBig12= 1.34D-07 7.62D-05. 10 vectors produced by pass 6 Test12= 1.62D-14 6.67D-09 XBig12= 2.72D-10 4.02D-06. 4 vectors produced by pass 7 Test12= 1.62D-14 6.67D-09 XBig12= 3.35D-13 1.83D-07. 1 vectors produced by pass 8 Test12= 1.62D-14 6.67D-09 XBig12= 5.27D-16 9.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.46D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 39.58 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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58646-101.58646 -77.36523 -24.76344 -24.72813 Alpha occ. eigenvalues -- -24.72813 -9.50629 -9.50629 -7.26967 -7.26965 Alpha occ. eigenvalues -- -7.26100 -7.26099 -7.25931 -7.25931 -6.80100 Alpha occ. eigenvalues -- -4.96582 -4.96507 -4.96408 -1.28899 -1.22935 Alpha occ. eigenvalues -- -1.21892 -0.89874 -0.87905 -0.68629 -0.57934 Alpha occ. eigenvalues -- -0.57386 -0.55339 -0.50973 -0.48126 -0.47398 Alpha occ. eigenvalues -- -0.46659 -0.42731 -0.42522 -0.40854 -0.38475 Alpha occ. eigenvalues -- -0.36595 -0.35782 -0.34620 Alpha virt. eigenvalues -- -0.08193 0.00524 0.01196 0.14207 0.21924 Alpha virt. eigenvalues -- 0.22474 0.28989 0.34276 0.34989 0.36971 Alpha virt. eigenvalues -- 0.44455 0.44491 0.46351 0.47441 0.48747 Alpha virt. eigenvalues -- 0.52488 0.53035 0.58347 0.63766 0.65626 Alpha virt. eigenvalues -- 0.80452 0.81978 0.82424 0.82550 0.84890 Alpha virt. eigenvalues -- 0.87975 0.88322 0.89074 0.96479 1.11917 Alpha virt. eigenvalues -- 1.13684 1.16335 1.18567 1.21537 1.27669 Alpha virt. eigenvalues -- 1.27890 1.28408 1.36443 1.40148 1.43772 Alpha virt. eigenvalues -- 1.50834 1.67274 1.75060 1.75713 1.80915 Alpha virt. eigenvalues -- 1.82481 1.82517 1.84842 1.86271 1.88016 Alpha virt. eigenvalues -- 1.97535 1.97819 2.02395 2.06985 2.08862 Alpha virt. eigenvalues -- 2.58465 2.66744 2.92278 3.58862 3.87381 Alpha virt. eigenvalues -- 4.21836 4.22271 4.48154 4.74230 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -101.58646-101.58646 -77.36523 -24.76344 -24.72813 1 1 P 1S 0.00000 0.00000 0.99627 0.00001 0.00000 2 2S -0.00002 0.00000 0.01419 0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 4 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00015 0.00000 6 3S 0.00012 0.00000 -0.02677 0.00014 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00046 8 3PY 0.00000 -0.00012 0.00000 0.00000 0.00000 9 3PZ -0.00005 0.00000 0.00002 0.00071 0.00000 10 4S -0.00032 0.00000 0.00307 -0.00209 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00220 12 4PY 0.00000 0.00015 0.00000 0.00000 0.00000 13 4PZ 0.00008 0.00000 -0.00027 -0.00100 0.00000 14 5XX -0.00009 0.00000 0.00948 0.00000 0.00000 15 5YY 0.00005 0.00000 0.00945 0.00005 0.00000 16 5ZZ 0.00000 0.00000 0.00946 0.00081 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 19 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 20 2 Cl 1S 0.70428 0.70428 0.00000 0.00000 0.00000 21 2S 0.01073 0.01072 0.00000 -0.00001 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 23 2PY 0.00003 0.00003 -0.00001 -0.00001 0.00000 24 2PZ 0.00002 0.00002 0.00000 0.00000 0.00000 25 3S -0.01488 -0.01488 0.00009 -0.00009 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00002 -0.00004 0.00017 0.00007 0.00000 28 3PZ -0.00002 -0.00002 0.00007 0.00000 0.00000 29 4S 0.00121 0.00123 -0.00014 0.00035 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019 31 4PY 0.00005 0.00007 0.00007 0.00007 0.00000 32 4PZ 0.00003 0.00004 0.00013 0.00029 0.00000 33 5XX 0.00535 0.00533 -0.00001 -0.00002 0.00000 34 5YY 0.00534 0.00532 0.00006 0.00001 0.00000 35 5ZZ 0.00535 0.00533 0.00003 0.00004 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00002 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 38 5YZ -0.00001 -0.00001 0.00006 0.00006 0.00000 39 3 Cl 1S 0.70428 -0.70428 0.00000 0.00000 0.00000 40 2S 0.01073 -0.01072 0.00000 -0.00001 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 42 2PY -0.00003 0.00003 0.00001 0.00001 0.00000 43 2PZ 0.00002 -0.00002 0.00000 0.00000 0.00000 44 3S -0.01488 0.01488 0.00009 -0.00009 0.00000 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 3PY 0.00002 -0.00004 -0.00017 -0.00007 0.00000 47 3PZ -0.00002 0.00002 0.00007 0.00000 0.00000 48 4S 0.00121 -0.00123 -0.00014 0.00035 0.00000 49 4PX 0.00000 0.00000 0.00000 0.00000 -0.00019 50 4PY -0.00005 0.00007 -0.00007 -0.00007 0.00000 51 4PZ 0.00003 -0.00004 0.00013 0.00029 0.00000 52 5XX 0.00535 -0.00533 -0.00001 -0.00002 0.00000 53 5YY 0.00534 -0.00532 0.00006 0.00001 0.00000 54 5ZZ 0.00535 -0.00533 0.00003 0.00004 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 -0.00002 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 57 5YZ 0.00001 -0.00001 -0.00006 -0.00006 0.00000 58 4 F 1S 0.00001 0.00000 -0.00001 0.99289 0.00000 59 2S 0.00004 0.00000 -0.00009 0.01913 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00001 0.00000 0.00011 -0.00069 0.00000 63 3S -0.00010 0.00000 0.00064 0.01690 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 65 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 66 3PZ 0.00002 0.00000 -0.00026 0.00039 0.00000 67 4XX 0.00004 0.00000 -0.00001 -0.00842 0.00000 68 4YY 0.00003 0.00000 0.00001 -0.00841 0.00000 69 4ZZ 0.00003 0.00000 -0.00031 -0.00886 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 72 4YZ 0.00000 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0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 0.42529 82 4XX 0.00000 0.00427 83 4YY 0.00000 0.00017 0.00056 84 4ZZ 0.00000 0.00016 0.00018 0.00068 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00181 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 F 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 -0.00001 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4XZ 0.00176 87 4YZ 0.00000 0.00005 88 6 F 1S 0.00000 0.00000 2.08468 89 2S 0.00000 0.00000 -0.05215 0.56096 90 2PX 0.00000 0.00000 0.00000 0.00000 0.68979 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 -0.03795 0.42983 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.21318 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 4XX 0.00000 0.00000 -0.00065 0.01055 0.00000 98 4YY 0.00000 0.00000 -0.00047 0.00373 0.00000 99 4ZZ 0.00000 0.00000 -0.00047 0.00373 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.85771 92 2PZ 0.00000 0.85464 93 3S 0.00000 0.00000 0.61139 94 3PX 0.00000 0.00000 0.00000 0.26627 95 3PY 0.30441 0.00000 0.00000 0.00000 0.43404 96 3PZ 0.00000 0.30072 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.01139 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00411 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00399 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.42529 97 4XX 0.00000 0.00427 98 4YY 0.00000 0.00017 0.00056 99 4ZZ 0.00000 0.00016 0.00018 0.00068 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00181 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 4XZ 0.00176 102 4YZ 0.00000 0.00005 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98918 3 2PX 1.98926 4 2PY 1.98943 5 2PZ 1.98905 6 3S 1.14326 7 3PX 0.57866 8 3PY 0.71159 9 3PZ 0.60279 10 4S 0.04228 11 4PX 0.06626 12 4PY 0.12419 13 4PZ 0.15971 14 5XX 0.11489 15 5YY 0.07801 16 5ZZ 0.05576 17 5XY 0.06844 18 5XZ 0.07501 19 5YZ 0.08966 20 2 Cl 1S 1.99865 21 2S 1.98838 22 2PX 1.99264 23 2PY 1.98941 24 2PZ 1.99127 25 3S 1.47366 26 3PX 1.35399 27 3PY 1.05424 28 3PZ 1.22302 29 4S 0.54301 30 4PX 0.61535 31 4PY 0.36860 32 4PZ 0.54107 33 5XX -0.02352 34 5YY 0.00631 35 5ZZ -0.01370 36 5XY 0.00269 37 5XZ 0.00086 38 5YZ 0.00886 39 3 Cl 1S 1.99865 40 2S 1.98838 41 2PX 1.99264 42 2PY 1.98941 43 2PZ 1.99127 44 3S 1.47366 45 3PX 1.35399 46 3PY 1.05424 47 3PZ 1.22302 48 4S 0.54301 49 4PX 0.61535 50 4PY 0.36860 51 4PZ 0.54107 52 5XX -0.02352 53 5YY 0.00631 54 5ZZ -0.01370 55 5XY 0.00269 56 5XZ 0.00086 57 5YZ 0.00886 58 4 F 1S 1.99302 59 2S 0.96486 60 2PX 1.19600 61 2PY 1.13087 62 2PZ 0.98113 63 3S 0.91453 64 3PX 0.73010 65 3PY 0.70961 66 3PZ 0.55476 67 4XX 0.01147 68 4YY 0.01352 69 4ZZ 0.04588 70 4XY 0.00019 71 4XZ 0.00347 72 4YZ 0.00436 73 5 F 1S 1.99304 74 2S 0.95730 75 2PX 0.97508 76 2PY 1.16957 77 2PZ 1.16538 78 3S 0.93381 79 3PX 0.56738 80 3PY 0.74777 81 3PZ 0.74514 82 4XX 0.04155 83 4YY 0.01101 84 4ZZ 0.01091 85 4XY 0.00359 86 4XZ 0.00342 87 4YZ 0.00040 88 6 F 1S 1.99304 89 2S 0.95730 90 2PX 0.97508 91 2PY 1.16957 92 2PZ 1.16538 93 3S 0.93381 94 3PX 0.56738 95 3PY 0.74777 96 3PZ 0.74514 97 4XX 0.04155 98 4YY 0.01101 99 4ZZ 0.01091 100 4XY 0.00359 101 4XZ 0.00342 102 4YZ 0.00040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.495144 0.256058 0.256058 0.336168 0.261266 0.261266 2 Cl 0.256058 16.995900 -0.035227 -0.016883 -0.042532 -0.042532 3 Cl 0.256058 -0.035227 16.995900 -0.016883 -0.042532 -0.042532 4 F 0.336168 -0.016883 -0.016883 9.019052 -0.033839 -0.033839 5 F 0.261266 -0.042532 -0.042532 -0.033839 9.182840 0.000147 6 F 0.261266 -0.042532 -0.042532 -0.033839 0.000147 9.182840 Mulliken charges: 1 1 P 1.134042 2 Cl -0.114784 3 Cl -0.114784 4 F -0.253777 5 F -0.325349 6 F -0.325349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.134042 2 Cl -0.114784 3 Cl -0.114784 4 F -0.253777 5 F -0.325349 6 F -0.325349 APT charges: 1 1 P 2.669480 2 Cl -0.410037 3 Cl -0.410037 4 F -0.574254 5 F -0.637576 6 F -0.637576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.669480 2 Cl -0.410037 3 Cl -0.410037 4 F -0.574254 5 F -0.637576 6 F -0.637576 Electronic spatial extent (au): = 853.4304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3628 Tot= 0.3628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2951 YY= -50.0974 ZZ= -51.8792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8712 YY= 2.3265 ZZ= 0.5447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.6911 XYY= 0.0000 XXY= 0.0000 XXZ= 3.7111 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4823 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.2425 YYYY= -495.8577 ZZZZ= -234.5537 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.8676 XXZZ= -71.7605 YYZZ= -118.7651 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.362592892463D+02 E-N=-4.783394125316D+03 KE= 1.555303520455D+03 Symmetry A1 KE= 8.703730014235D+02 Symmetry A2 KE= 5.214337071460D+01 Symmetry B1 KE= 1.759648702854D+02 Symmetry B2 KE= 4.568222780316D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.586464 136.906591 2 (B2)--O -101.586464 136.906721 3 (A1)--O -77.365231 106.048245 4 (A1)--O -24.763438 37.079265 5 (B1)--O -24.728125 37.076476 6 (A1)--O -24.728125 37.082337 7 (B2)--O -9.506294 21.543473 8 (A1)--O -9.506292 21.543966 9 (B2)--O -7.269668 20.532405 10 (A1)--O -7.269648 20.535850 11 (B2)--O -7.260996 20.550011 12 (A1)--O -7.260987 20.551439 13 (A2)--O -7.259306 20.552169 14 (B1)--O -7.259305 20.552131 15 (A1)--O -6.801004 15.711307 16 (A1)--O -4.965818 14.723601 17 (B2)--O -4.965067 14.728966 18 (B1)--O -4.964079 14.720911 19 (A1)--O -1.288988 3.485910 20 (B1)--O -1.229348 3.744376 21 (A1)--O -1.218918 3.894274 22 (A1)--O -0.898743 3.004492 23 (B2)--O -0.879049 3.022157 24 (A1)--O -0.686294 3.242275 25 (B1)--O -0.579340 3.033719 26 (A1)--O -0.573859 2.894408 27 (B2)--O -0.553390 2.514100 28 (B1)--O -0.509728 2.857373 29 (A2)--O -0.481256 2.765172 30 (B2)--O -0.473979 3.050197 31 (A1)--O -0.466591 3.068121 32 (A1)--O -0.427309 3.033698 33 (B1)--O -0.425216 3.396269 34 (B2)--O -0.408538 3.125108 35 (A1)--O -0.384751 2.380721 36 (B2)--O -0.365953 2.438001 37 (B1)--O -0.357822 2.601180 38 (A2)--O -0.346200 2.754344 39 (A1)--V -0.081925 3.671939 40 (B2)--V 0.005245 3.054405 41 (A1)--V 0.011963 2.771032 42 (B1)--V 0.142072 2.719484 43 (B2)--V 0.219241 1.639262 44 (A1)--V 0.224738 1.687745 45 (A1)--V 0.289891 2.437086 46 (B1)--V 0.342760 3.148714 47 (B2)--V 0.349886 2.356252 48 (A1)--V 0.369713 2.484710 49 (A1)--V 0.444547 2.552333 50 (A2)--V 0.444907 3.038411 51 (B1)--V 0.463509 2.715731 52 (B2)--V 0.474414 2.584468 53 (A2)--V 0.487472 2.128066 54 (B1)--V 0.524878 2.702548 55 (B2)--V 0.530352 2.217217 56 (A1)--V 0.583466 2.524852 57 (B2)--V 0.637664 3.026242 58 (A1)--V 0.656261 2.933396 59 (A1)--V 0.804521 2.645426 60 (B2)--V 0.819778 2.648856 61 (A2)--V 0.824236 2.625279 62 (B1)--V 0.825500 2.631288 63 (B2)--V 0.848902 2.864554 64 (A1)--V 0.879754 2.891349 65 (A2)--V 0.883218 2.650905 66 (B1)--V 0.890741 2.757021 67 (A1)--V 0.964792 2.950673 68 (B1)--V 1.119174 4.114103 69 (A1)--V 1.136836 4.173080 70 (B2)--V 1.163352 3.288031 71 (A1)--V 1.185673 4.213750 72 (A1)--V 1.215372 3.052919 73 (A2)--V 1.276691 4.388448 74 (B1)--V 1.278901 4.242998 75 (B2)--V 1.284084 4.485006 76 (A1)--V 1.364427 4.362650 77 (B1)--V 1.401482 4.178041 78 (B2)--V 1.437715 4.502867 79 (A1)--V 1.508340 3.124187 80 (A1)--V 1.672745 2.996125 81 (B1)--V 1.750601 2.826232 82 (A2)--V 1.757129 2.811513 83 (B2)--V 1.809153 3.019265 84 (A2)--V 1.824807 2.850665 85 (A1)--V 1.825175 2.979210 86 (B1)--V 1.848423 3.362102 87 (B2)--V 1.862706 3.037515 88 (A1)--V 1.880158 3.418377 89 (B2)--V 1.975354 3.389792 90 (A1)--V 1.978193 3.439323 91 (B1)--V 2.023947 3.637427 92 (A2)--V 2.069849 3.383183 93 (B1)--V 2.088618 3.429497 94 (B1)--V 2.584649 5.817878 95 (A1)--V 2.667443 6.522943 96 (A1)--V 2.922784 6.029663 97 (A1)--V 3.588623 9.384831 98 (A1)--V 3.873812 11.096192 99 (A1)--V 4.218363 14.502346 100 (B2)--V 4.222706 14.840951 101 (A1)--V 4.481540 13.032742 102 (B1)--V 4.742303 13.451809 Total kinetic energy from orbitals= 1.555303520455D+03 Exact polarizability: 29.662 0.000 54.176 0.000 0.000 34.912 Approx polarizability: 43.149 0.000 77.907 0.000 0.000 51.882 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 31740 in NPA, 41977 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 -76.27253 2 P 1 S Cor( 2S) 1.99981 -7.82411 3 P 1 S Val( 3S) 0.96764 -0.49055 4 P 1 S Ryd( 4S) 0.00280 0.39361 5 P 1 S Ryd( 5S) 0.00007 3.26333 6 P 1 px Cor( 2p) 1.99998 -4.95625 7 P 1 px Val( 3p) 0.45886 -0.06067 8 P 1 px Ryd( 4p) 0.01375 0.33712 9 P 1 py Cor( 2p) 1.99997 -4.96095 10 P 1 py Val( 3p) 0.71683 -0.23203 11 P 1 py Ryd( 4p) 0.01696 0.28061 12 P 1 pz Cor( 2p) 1.99998 -4.95970 13 P 1 pz Val( 3p) 0.55559 -0.16390 14 P 1 pz Ryd( 4p) 0.01380 0.31171 15 P 1 dxy Ryd( 3d) 0.01989 0.57656 16 P 1 dxz Ryd( 3d) 0.01980 0.60046 17 P 1 dyz Ryd( 3d) 0.03038 0.62953 18 P 1 dx2y2 Ryd( 3d) 0.03477 0.84099 19 P 1 dz2 Ryd( 3d) 0.02073 0.82532 20 Cl 2 S Cor( 1S) 2.00000 -100.43358 21 Cl 2 S Cor( 2S) 1.99974 -10.39934 22 Cl 2 S Val( 3S) 1.90266 -1.04089 23 Cl 2 S Ryd( 4S) 0.00111 0.60430 24 Cl 2 S Ryd( 5S) 0.00003 4.19423 25 Cl 2 px Cor( 2p) 1.99998 -7.25712 26 Cl 2 px Val( 3p) 1.96885 -0.36151 27 Cl 2 px Ryd( 4p) 0.00046 0.47183 28 Cl 2 py Cor( 2p) 1.99994 -7.26498 29 Cl 2 py Val( 3p) 1.54009 -0.37065 30 Cl 2 py Ryd( 4p) 0.00134 0.47982 31 Cl 2 pz Cor( 2p) 1.99997 -7.26050 32 Cl 2 pz Val( 3p) 1.80683 -0.36612 33 Cl 2 pz Ryd( 4p) 0.00060 0.47030 34 Cl 2 dxy Ryd( 3d) 0.00138 0.86239 35 Cl 2 dxz Ryd( 3d) 0.00044 0.83686 36 Cl 2 dyz Ryd( 3d) 0.00316 0.94840 37 Cl 2 dx2y2 Ryd( 3d) 0.00278 0.94884 38 Cl 2 dz2 Ryd( 3d) 0.00111 0.85731 39 Cl 3 S Cor( 1S) 2.00000 -100.43358 40 Cl 3 S Cor( 2S) 1.99974 -10.39934 41 Cl 3 S Val( 3S) 1.90266 -1.04089 42 Cl 3 S Ryd( 4S) 0.00111 0.60430 43 Cl 3 S Ryd( 5S) 0.00003 4.19423 44 Cl 3 px Cor( 2p) 1.99998 -7.25712 45 Cl 3 px Val( 3p) 1.96885 -0.36151 46 Cl 3 px Ryd( 4p) 0.00046 0.47183 47 Cl 3 py Cor( 2p) 1.99994 -7.26498 48 Cl 3 py Val( 3p) 1.54009 -0.37065 49 Cl 3 py Ryd( 4p) 0.00134 0.47982 50 Cl 3 pz Cor( 2p) 1.99997 -7.26050 51 Cl 3 pz Val( 3p) 1.80683 -0.36612 52 Cl 3 pz Ryd( 4p) 0.00060 0.47030 53 Cl 3 dxy Ryd( 3d) 0.00138 0.86239 54 Cl 3 dxz Ryd( 3d) 0.00044 0.83686 55 Cl 3 dyz Ryd( 3d) 0.00316 0.94840 56 Cl 3 dx2y2 Ryd( 3d) 0.00278 0.94884 57 Cl 3 dz2 Ryd( 3d) 0.00111 0.85731 58 F 4 S Cor( 1S) 1.99996 -24.52129 59 F 4 S Val( 2S) 1.89874 -1.37034 60 F 4 S Ryd( 3S) 0.00074 2.00323 61 F 4 S Ryd( 4S) 0.00013 3.98268 62 F 4 px Val( 2p) 1.96198 -0.46601 63 F 4 px Ryd( 3p) 0.00032 1.38686 64 F 4 py Val( 2p) 1.91231 -0.46791 65 F 4 py Ryd( 3p) 0.00011 1.39162 66 F 4 pz Val( 2p) 1.75302 -0.52086 67 F 4 pz Ryd( 3p) 0.00016 1.72351 68 F 4 dxy Ryd( 3d) 0.00003 1.77524 69 F 4 dxz Ryd( 3d) 0.00201 1.92039 70 F 4 dyz Ryd( 3d) 0.00216 1.89419 71 F 4 dx2y2 Ryd( 3d) 0.00005 1.82105 72 F 4 dz2 Ryd( 3d) 0.00317 2.36195 73 F 5 S Cor( 1S) 1.99997 -24.48890 74 F 5 S Val( 2S) 1.90901 -1.33985 75 F 5 S Ryd( 3S) 0.00174 1.59832 76 F 5 S Ryd( 4S) 0.00022 3.72616 77 F 5 px Val( 2p) 1.74794 -0.48316 78 F 5 px Ryd( 3p) 0.00021 2.07032 79 F 5 py Val( 2p) 1.95448 -0.44125 80 F 5 py Ryd( 3p) 0.00015 1.29901 81 F 5 pz Val( 2p) 1.94550 -0.43986 82 F 5 pz Ryd( 3p) 0.00025 1.29217 83 F 5 dxy Ryd( 3d) 0.00194 1.91382 84 F 5 dxz Ryd( 3d) 0.00191 1.92317 85 F 5 dyz Ryd( 3d) 0.00007 1.82750 86 F 5 dx2y2 Ryd( 3d) 0.00215 2.27341 87 F 5 dz2 Ryd( 3d) 0.00077 1.97415 88 F 6 S Cor( 1S) 1.99997 -24.48890 89 F 6 S Val( 2S) 1.90901 -1.33985 90 F 6 S Ryd( 3S) 0.00174 1.59832 91 F 6 S Ryd( 4S) 0.00022 3.72616 92 F 6 px Val( 2p) 1.74794 -0.48316 93 F 6 px Ryd( 3p) 0.00021 2.07032 94 F 6 py Val( 2p) 1.95448 -0.44125 95 F 6 py Ryd( 3p) 0.00015 1.29901 96 F 6 pz Val( 2p) 1.94550 -0.43986 97 F 6 pz Ryd( 3p) 0.00025 1.29217 98 F 6 dxy Ryd( 3d) 0.00194 1.91382 99 F 6 dxz Ryd( 3d) 0.00191 1.92317 100 F 6 dyz Ryd( 3d) 0.00007 1.82750 101 F 6 dx2y2 Ryd( 3d) 0.00215 2.27341 102 F 6 dz2 Ryd( 3d) 0.00077 1.97415 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.12840 9.99973 2.69893 0.17294 12.87160 Cl 2 -0.23046 9.99964 7.21842 0.01240 17.23046 Cl 3 -0.23046 9.99964 7.21842 0.01240 17.23046 F 4 -0.53489 1.99996 7.52604 0.00888 9.53489 F 5 -0.56629 1.99997 7.55693 0.00939 9.56629 F 6 -0.56629 1.99997 7.55693 0.00939 9.56629 ======================================================================= * Total * 0.00000 35.99892 39.77568 0.22540 76.00000 Natural Population -------------------------------------------------------- Core 35.99892 ( 99.9970% of 36) Valence 39.77568 ( 99.4392% of 40) Natural Minimal Basis 75.77460 ( 99.7034% of 76) Natural Rydberg Basis 0.22540 ( 0.2966% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.97)3p( 1.73)3d( 0.13)4p( 0.04) Cl 2 [core]3S( 1.90)3p( 5.32)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.32)3d( 0.01) F 4 [core]2S( 1.90)2p( 5.63)3d( 0.01) F 5 [core]2S( 1.91)2p( 5.65)3d( 0.01) F 6 [core]2S( 1.91)2p( 5.65)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 75.01727 0.98273 18 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99892 ( 99.997% of 36) Valence Lewis 39.01835 ( 97.546% of 40) ================== ============================ Total Lewis 75.01727 ( 98.707% of 76) ----------------------------------------------------- Valence non-Lewis 0.81613 ( 1.074% of 76) Rydberg non-Lewis 0.16660 ( 0.219% of 76) ================== ============================ Total non-Lewis 0.98273 ( 1.293% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90954) BD ( 1) P 1 -Cl 2 ( 31.62%) 0.5623* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4447 0.0288 0.0060 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0587 0.0000 -0.3939 -0.0325 0.0000 0.0000 0.1101 -0.3574 0.1322 ( 68.38%) 0.8269*Cl 2 s( 13.60%)p 6.32( 86.02%)d 0.03( 0.38%) 0.0000 0.0000 0.3686 -0.0121 0.0030 0.0000 0.0000 0.0000 0.0000 0.8176 -0.0264 0.0000 0.4369 -0.0137 0.0000 0.0000 0.0435 -0.0428 -0.0073 2. (1.90954) BD ( 1) P 1 -Cl 3 ( 31.62%) 0.5623* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4447 0.0288 0.0060 0.0000 0.0000 0.0000 0.0000 0.6960 0.0587 0.0000 -0.3939 -0.0325 0.0000 0.0000 -0.1101 -0.3574 0.1322 ( 68.38%) 0.8269*Cl 3 s( 13.60%)p 6.32( 86.02%)d 0.03( 0.38%) 0.0000 0.0000 0.3686 -0.0121 0.0030 0.0000 0.0000 0.0000 0.0000 -0.8176 0.0264 0.0000 0.4369 -0.0137 0.0000 0.0000 -0.0435 -0.0428 -0.0073 3. (1.95652) BD ( 1) P 1 - F 4 ( 16.29%) 0.4036* P 1 s( 19.85%)p 3.36( 66.68%)d 0.68( 13.47%) 0.0000 0.0000 -0.4455 -0.0096 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8158 -0.0359 0.0000 0.0000 0.0000 0.2467 -0.2716 ( 83.71%) 0.9150* F 4 s( 27.65%)p 2.61( 72.17%)d 0.01( 0.18%) 0.0000 -0.5258 -0.0052 0.0061 0.0000 0.0000 0.0000 0.0000 0.8495 -0.0059 0.0000 0.0000 0.0000 0.0022 -0.0418 4. (1.92719) BD ( 1) P 1 - F 5 ( 14.23%) 0.3772* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 0.4505 -0.0324 -0.0082 0.0000 -0.7064 -0.0320 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0124 0.0000 0.0061 0.0000 0.4685 -0.2758 ( 85.77%) 0.9261* F 5 s( 24.24%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 0.4922 0.0106 -0.0051 0.8695 -0.0074 0.0000 0.0000 -0.0072 -0.0015 0.0000 -0.0012 0.0000 0.0342 -0.0199 5. (1.92719) BD ( 1) P 1 - F 6 ( 14.23%) 0.3772* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 -0.4505 0.0324 0.0082 0.0000 -0.7064 -0.0320 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0124 0.0000 0.0061 0.0000 -0.4685 0.2758 ( 85.77%) 0.9261* F 6 s( 24.24%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 -0.4922 -0.0106 0.0051 0.8695 -0.0074 0.0000 0.0000 0.0072 0.0015 0.0000 -0.0012 0.0000 -0.0342 0.0199 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. (1.99981) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 2 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 12. (1.99974) CR ( 2)Cl 2 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 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 3 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 17. (1.99974) CR ( 2)Cl 3 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 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99996) CR ( 1) F 4 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 22. (1.99997) CR ( 1) F 5 s(100.00%) 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 0.0000 23. (1.99997) CR ( 1) F 6 s(100.00%) 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 0.0000 24. (1.98971) LP ( 1)Cl 2 s( 86.34%)p 0.16( 13.66%)d 0.00( 0.00%) 0.0000 -0.0003 0.9292 0.0021 -0.0008 0.0000 0.0000 0.0000 -0.0002 -0.3149 0.0057 -0.0001 -0.1933 0.0027 0.0000 0.0000 -0.0048 0.0030 0.0010 25. (1.96981) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0099 0.0000 0.0000 0.0000 26. (1.91439) LP ( 3)Cl 2 s( 0.04%)p99.99( 99.87%)d 1.97( 0.08%) 0.0000 0.0001 0.0205 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4782 -0.0045 0.0000 0.8775 0.0109 0.0000 0.0000 0.0165 0.0113 0.0210 27. (1.98971) LP ( 1)Cl 3 s( 86.34%)p 0.16( 13.66%)d 0.00( 0.00%) 0.0000 -0.0003 0.9292 0.0021 -0.0008 0.0000 0.0000 0.0000 0.0002 0.3149 -0.0057 -0.0001 -0.1933 0.0027 0.0000 0.0000 0.0048 0.0030 0.0010 28. (1.96981) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0099 0.0000 0.0000 0.0000 29. (1.91439) LP ( 3)Cl 3 s( 0.04%)p99.99( 99.87%)d 1.97( 0.08%) 0.0000 0.0001 0.0205 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.4782 0.0045 0.0000 0.8775 0.0109 0.0000 0.0000 -0.0165 0.0113 0.0210 30. (1.98739) LP ( 1) F 4 s( 72.34%)p 0.38( 27.65%)d 0.00( 0.01%) -0.0001 0.8505 -0.0038 0.0030 0.0000 0.0000 0.0000 0.0000 0.5258 -0.0046 0.0000 0.0000 0.0000 -0.0004 -0.0112 31. (1.96398) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0000 32. (1.91446) LP ( 3) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 33. (1.98362) LP ( 1) F 5 s( 75.55%)p 0.32( 24.44%)d 0.00( 0.01%) -0.0001 0.8691 -0.0076 0.0020 -0.4918 0.0017 0.0000 0.0000 -0.0503 0.0002 0.0000 -0.0015 0.0000 -0.0088 0.0051 34. (1.95641) LP ( 2) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 0.0312 0.0000 -0.0001 0.0000 0.0000 35. (1.94732) LP ( 3) F 5 s( 0.22%)p99.99( 99.68%)d 0.43( 0.10%) 0.0000 0.0473 -0.0005 0.0000 -0.0185 -0.0003 0.0000 0.0000 0.9982 0.0019 0.0000 0.0311 0.0000 -0.0005 -0.0017 36. (1.98362) LP ( 1) F 6 s( 75.55%)p 0.32( 24.44%)d 0.00( 0.01%) -0.0001 0.8691 -0.0076 0.0020 0.4918 -0.0017 0.0000 0.0000 -0.0503 0.0002 0.0000 0.0015 0.0000 -0.0088 0.0051 37. (1.95641) LP ( 2) F 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0034 0.0000 0.0000 -0.0312 0.0000 -0.0001 0.0000 0.0000 38. (1.94732) LP ( 3) F 6 s( 0.22%)p99.99( 99.68%)d 0.43( 0.10%) 0.0000 0.0473 -0.0005 0.0000 0.0185 0.0003 0.0000 0.0000 0.9982 0.0019 0.0000 -0.0311 0.0000 -0.0005 -0.0017 39. (0.04541) RY*( 1) P 1 s( 0.00%)p 1.00( 38.19%)d 1.62( 61.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1743 -0.5929 0.0000 0.0000 0.0000 0.0000 0.0000 0.7862 0.0000 0.0000 40. (0.04097) RY*( 2) P 1 s( 0.06%)p99.99( 32.83%)d99.99( 67.11%) 0.0000 0.0000 0.0105 0.0101 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1499 0.5531 0.0000 0.0000 0.0000 0.3947 0.7179 41. (0.01995) RY*( 3) P 1 s( 0.00%)p 1.00( 3.03%)d32.02( 96.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 -0.1733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9847 0.0000 0.0000 0.0000 42. (0.01989) 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 1.0000 0.0000 0.0000 0.0000 0.0000 43. (0.01488) RY*( 5) P 1 s( 0.00%)p 1.00( 96.98%)d 0.03( 3.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0431 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1738 0.0000 0.0000 0.0000 44. (0.00625) RY*( 6) P 1 s( 14.63%)p 4.04( 59.18%)d 1.79( 26.19%) 0.0000 0.0000 0.0043 0.3818 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.7689 0.0000 0.0000 0.0000 0.2904 0.4213 45. (0.00409) RY*( 7) P 1 s( 0.00%)p 1.00( 64.23%)d 0.56( 35.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.8010 0.0000 0.0000 0.0000 0.0000 0.0000 0.5981 0.0000 0.0000 46. (0.00189) RY*( 8) P 1 s( 85.30%)p 0.12( 9.87%)d 0.06( 4.84%) 0.0000 0.0000 -0.0027 0.9194 -0.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0268 0.3130 0.0000 0.0000 0.0000 -0.0664 -0.2097 47. (0.00001) RY*( 9) P 1 s( 99.62%)p 0.00( 0.14%)d 0.00( 0.24%) 48. (0.00161) RY*( 1)Cl 2 s( 61.54%)p 0.55( 33.92%)d 0.07( 4.54%) 0.0000 0.0000 0.0074 0.7843 0.0155 0.0000 0.0000 0.0000 0.0000 0.0335 0.5539 0.0000 0.0120 0.1765 0.0000 0.0000 -0.0041 0.1855 0.1049 49. (0.00099) RY*( 2)Cl 2 s( 0.00%)p 1.00( 7.36%)d12.59( 92.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8382 0.4731 0.0000 0.0000 0.0000 50. (0.00030) RY*( 3)Cl 2 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2615 -0.0862 0.0000 0.0000 0.0000 51. (0.00030) RY*( 4)Cl 2 s( 0.32%)p 6.03( 1.95%)d99.99( 97.72%) 0.0000 0.0000 0.0072 0.0517 0.0225 0.0000 0.0000 0.0000 0.0000 0.0087 0.1013 0.0000 0.0366 -0.0886 0.0000 0.0000 -0.7537 -0.1026 -0.6314 52. (0.00022) RY*( 5)Cl 2 s( 17.16%)p 1.24( 21.27%)d 3.59( 61.58%) 0.0000 0.0000 -0.0105 0.3729 0.1800 0.0000 0.0000 0.0000 0.0000 -0.0399 -0.2376 0.0000 -0.0132 -0.3930 0.0000 0.0000 0.5299 -0.1764 -0.5513 53. (0.00012) RY*( 6)Cl 2 s( 1.65%)p 6.47( 10.65%)d53.27( 87.70%) 0.0000 0.0000 -0.0107 -0.0345 0.1231 0.0000 0.0000 0.0000 0.0000 -0.0297 0.2854 0.0000 -0.0081 0.1553 0.0000 0.0000 0.0431 -0.9273 0.1239 54. (0.00007) RY*( 7)Cl 2 s( 3.30%)p27.65( 91.38%)d 1.61( 5.31%) 55. (0.00003) RY*( 8)Cl 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 56. (0.00000) RY*( 9)Cl 2 s( 95.34%)p 0.00( 0.42%)d 0.04( 4.24%) 57. (0.00001) RY*(10)Cl 2 s( 20.70%)p 1.97( 40.85%)d 1.86( 38.44%) 58. (0.00161) RY*( 1)Cl 3 s( 61.54%)p 0.55( 33.92%)d 0.07( 4.54%) 0.0000 0.0000 0.0074 0.7843 0.0155 0.0000 0.0000 0.0000 0.0000 -0.0335 -0.5539 0.0000 0.0120 0.1765 0.0000 0.0000 0.0041 0.1855 0.1049 59. (0.00099) RY*( 2)Cl 3 s( 0.00%)p 1.00( 7.36%)d12.59( 92.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 -0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8382 -0.4731 0.0000 0.0000 0.0000 60. (0.00030) RY*( 3)Cl 3 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2615 -0.0862 0.0000 0.0000 0.0000 61. (0.00030) RY*( 4)Cl 3 s( 0.32%)p 6.03( 1.95%)d99.99( 97.72%) 0.0000 0.0000 0.0072 0.0517 0.0225 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.1013 0.0000 0.0366 -0.0886 0.0000 0.0000 0.7537 -0.1026 -0.6314 62. (0.00022) RY*( 5)Cl 3 s( 17.16%)p 1.24( 21.27%)d 3.59( 61.58%) 0.0000 0.0000 -0.0105 0.3729 0.1800 0.0000 0.0000 0.0000 0.0000 0.0399 0.2376 0.0000 -0.0132 -0.3930 0.0000 0.0000 -0.5299 -0.1764 -0.5513 63. (0.00012) RY*( 6)Cl 3 s( 1.65%)p 6.47( 10.65%)d53.27( 87.70%) 0.0000 0.0000 -0.0107 -0.0345 0.1231 0.0000 0.0000 0.0000 0.0000 0.0297 -0.2854 0.0000 -0.0081 0.1553 0.0000 0.0000 -0.0431 -0.9273 0.1239 64. (0.00007) RY*( 7)Cl 3 s( 3.30%)p27.65( 91.38%)d 1.61( 5.31%) 65. (0.00003) RY*( 8)Cl 3 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 66. (0.00000) RY*( 9)Cl 3 s( 95.34%)p 0.00( 0.42%)d 0.04( 4.24%) 67. (0.00001) RY*(10)Cl 3 s( 20.70%)p 1.97( 40.85%)d 1.86( 38.44%) 68. (0.00070) RY*( 1) F 4 s( 91.74%)p 0.03( 2.41%)d 0.06( 5.85%) 0.0000 0.0034 0.9477 0.1385 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.1552 0.0000 0.0000 0.0000 0.0498 -0.2367 69. (0.00031) RY*( 2) F 4 s( 0.00%)p 1.00( 94.93%)d 0.05( 5.07%) 0.0000 0.0000 0.0000 0.0000 -0.0102 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2253 0.0000 0.0000 0.0000 70. (0.00017) RY*( 3) F 4 s( 22.83%)p 0.78( 17.85%)d 2.60( 59.31%) 0.0000 -0.0082 0.0369 0.4763 0.0000 0.0000 0.0000 0.0000 0.0196 -0.4221 0.0000 0.0000 0.0000 -0.4806 0.6018 71. (0.00009) RY*( 4) F 4 s( 0.00%)p 1.00( 96.97%)d 0.03( 3.03%) 72. (0.00003) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 73. (0.00004) RY*( 6) F 4 s( 14.42%)p 3.85( 55.51%)d 2.08( 30.07%) 74. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 5.18%)d18.32( 94.82%) 75. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 3.15%)d30.79( 96.85%) 76. (0.00000) RY*( 9) F 4 s( 68.90%)p 0.35( 24.32%)d 0.10( 6.78%) 77. (0.00000) RY*(10) F 4 s( 2.11%)p 0.04( 0.09%)d46.35( 97.80%) 78. (0.00143) RY*( 1) F 5 s( 88.47%)p 0.06( 5.54%)d 0.07( 5.99%) 0.0000 0.0042 0.9314 0.1311 -0.0011 0.2335 0.0000 0.0000 -0.0013 -0.0294 0.0000 0.0611 0.0000 -0.1420 0.1898 79. (0.00034) RY*( 2) F 5 s( 34.43%)p 1.49( 51.20%)d 0.42( 14.36%) 0.0000 -0.0026 -0.0939 0.5792 -0.0064 0.3630 0.0000 0.0000 0.0028 -0.6166 0.0000 -0.0663 0.0000 0.1738 -0.3302 80. (0.00022) RY*( 3) F 5 s( 16.92%)p 3.28( 55.45%)d 1.63( 27.63%) 0.0000 -0.0034 -0.0373 0.4097 -0.0115 0.2869 0.0000 0.0000 -0.0028 0.6870 0.0000 0.0592 0.0000 0.5217 0.0247 81. (0.00015) RY*( 4) F 5 s( 0.00%)p 1.00( 78.03%)d 0.28( 21.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8833 0.0000 0.0000 0.0537 0.0000 -0.4657 0.0000 0.0000 82. (0.00006) RY*( 5) F 5 s( 0.00%)p 1.00( 16.98%)d 4.89( 83.02%) 83. (0.00004) RY*( 6) F 5 s( 28.40%)p 0.18( 5.19%)d 2.34( 66.41%) 84. (0.00001) RY*( 7) F 5 s( 0.22%)p 4.30( 0.94%)d99.99( 98.84%) 85. (0.00001) RY*( 8) F 5 s( 30.66%)p 2.26( 69.19%)d 0.00( 0.15%) 86. (0.00001) RY*( 9) F 5 s( 0.00%)p 1.00( 5.09%)d18.65( 94.91%) 87. (0.00001) RY*(10) F 5 s( 0.89%)p14.38( 12.77%)d97.29( 86.35%) 88. (0.00143) RY*( 1) F 6 s( 88.47%)p 0.06( 5.54%)d 0.07( 5.99%) 0.0000 0.0042 0.9314 0.1311 0.0011 -0.2335 0.0000 0.0000 -0.0013 -0.0294 0.0000 -0.0611 0.0000 -0.1420 0.1898 89. (0.00034) RY*( 2) F 6 s( 34.43%)p 1.49( 51.20%)d 0.42( 14.36%) 0.0000 -0.0026 -0.0939 0.5792 0.0064 -0.3630 0.0000 0.0000 0.0028 -0.6166 0.0000 0.0663 0.0000 0.1738 -0.3302 90. (0.00022) RY*( 3) F 6 s( 16.92%)p 3.28( 55.45%)d 1.63( 27.63%) 0.0000 -0.0034 -0.0373 0.4097 0.0115 -0.2869 0.0000 0.0000 -0.0028 0.6870 0.0000 -0.0592 0.0000 0.5217 0.0247 91. (0.00015) RY*( 4) F 6 s( 0.00%)p 1.00( 78.03%)d 0.28( 21.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.8833 0.0000 0.0000 -0.0537 0.0000 -0.4657 0.0000 0.0000 92. (0.00006) RY*( 5) F 6 s( 0.00%)p 1.00( 16.98%)d 4.89( 83.02%) 93. (0.00004) RY*( 6) F 6 s( 28.40%)p 0.18( 5.19%)d 2.34( 66.41%) 94. (0.00001) RY*( 7) F 6 s( 0.22%)p 4.30( 0.94%)d99.99( 98.84%) 95. (0.00001) RY*( 8) F 6 s( 30.66%)p 2.26( 69.19%)d 0.00( 0.15%) 96. (0.00001) RY*( 9) F 6 s( 0.00%)p 1.00( 5.09%)d18.65( 94.91%) 97. (0.00001) RY*(10) F 6 s( 0.89%)p14.38( 12.77%)d97.29( 86.35%) 98. (0.15003) BD*( 1) P 1 -Cl 2 ( 68.38%) 0.8269* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4447 0.0288 0.0060 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0587 0.0000 -0.3939 -0.0325 0.0000 0.0000 0.1101 -0.3574 0.1322 ( 31.62%) -0.5623*Cl 2 s( 13.60%)p 6.32( 86.02%)d 0.03( 0.38%) 0.0000 0.0000 0.3686 -0.0121 0.0030 0.0000 0.0000 0.0000 0.0000 0.8176 -0.0264 0.0000 0.4369 -0.0137 0.0000 0.0000 0.0435 -0.0428 -0.0073 99. (0.15003) BD*( 1) P 1 -Cl 3 ( 68.38%) 0.8269* P 1 s( 19.86%)p 3.24( 64.41%)d 0.79( 15.73%) 0.0000 0.0001 0.4447 0.0288 0.0060 0.0000 0.0000 0.0000 0.0000 0.6960 0.0587 0.0000 -0.3939 -0.0325 0.0000 0.0000 -0.1101 -0.3574 0.1322 ( 31.62%) -0.5623*Cl 3 s( 13.60%)p 6.32( 86.02%)d 0.03( 0.38%) 0.0000 0.0000 0.3686 -0.0121 0.0030 0.0000 0.0000 0.0000 0.0000 -0.8176 0.0264 0.0000 0.4369 -0.0137 0.0000 0.0000 -0.0435 -0.0428 -0.0073 100. (0.18308) BD*( 1) P 1 - F 4 ( 83.71%) 0.9150* P 1 s( 19.85%)p 3.36( 66.68%)d 0.68( 13.47%) 0.0000 0.0000 -0.4455 -0.0096 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8158 -0.0359 0.0000 0.0000 0.0000 0.2467 -0.2716 ( 16.29%) -0.4036* F 4 s( 27.65%)p 2.61( 72.17%)d 0.01( 0.18%) 0.0000 -0.5258 -0.0052 0.0061 0.0000 0.0000 0.0000 0.0000 0.8495 -0.0059 0.0000 0.0000 0.0000 0.0022 -0.0418 101. (0.16649) BD*( 1) P 1 - F 5 ( 85.77%) 0.9261* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 0.4505 -0.0324 -0.0082 0.0000 -0.7064 -0.0320 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0124 0.0000 0.0061 0.0000 0.4685 -0.2758 ( 14.23%) -0.3772* F 5 s( 24.24%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 0.4922 0.0106 -0.0051 0.8695 -0.0074 0.0000 0.0000 -0.0072 -0.0015 0.0000 -0.0012 0.0000 0.0342 -0.0199 102. (0.16649) BD*( 1) P 1 - F 6 ( 85.77%) 0.9261* P 1 s( 20.41%)p 2.45( 50.03%)d 1.45( 29.56%) 0.0000 0.0000 -0.4505 0.0324 0.0082 0.0000 -0.7064 -0.0320 0.0000 0.0000 0.0000 0.0000 0.0126 -0.0124 0.0000 0.0061 0.0000 -0.4685 0.2758 ( 14.23%) -0.3772* F 6 s( 24.24%)p 3.12( 75.61%)d 0.01( 0.16%) 0.0000 -0.4922 -0.0106 0.0051 0.8695 -0.0074 0.0000 0.0000 0.0072 0.0015 0.0000 -0.0012 0.0000 -0.0342 0.0199 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 ======================================================================================== 25. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 3)Cl 2 -- -- 28.5 270.0 -- -- -- -- 28. LP ( 2)Cl 3 -- -- 90.0 0.0 -- -- -- -- 29. LP ( 3)Cl 3 -- -- 28.5 90.0 -- -- -- -- 30. LP ( 1) F 4 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 90.0 90.0 -- -- -- -- 34. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3) F 5 -- -- 1.1 180.0 -- -- -- -- 37. LP ( 2) F 6 -- -- 90.0 90.0 -- -- -- -- 38. LP ( 3) F 6 -- -- 1.1 0.0 -- -- -- -- 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 -Cl 2 / 39. RY*( 1) P 1 0.53 1.05 0.021 1. BD ( 1) P 1 -Cl 2 / 78. RY*( 1) F 5 0.70 2.33 0.037 1. BD ( 1) P 1 -Cl 2 / 88. RY*( 1) F 6 0.70 2.33 0.037 1. BD ( 1) P 1 -Cl 2 / 98. BD*( 1) P 1 -Cl 2 0.81 0.74 0.022 1. BD ( 1) P 1 -Cl 2 / 99. BD*( 1) P 1 -Cl 3 3.55 0.74 0.046 1. BD ( 1) P 1 -Cl 2 /100. BD*( 1) P 1 - F 4 1.56 0.83 0.033 1. BD ( 1) P 1 -Cl 2 /101. BD*( 1) P 1 - F 5 42.68 0.99 0.187 1. BD ( 1) P 1 -Cl 2 /102. BD*( 1) P 1 - F 6 42.68 0.99 0.187 2. BD ( 1) P 1 -Cl 3 / 39. RY*( 1) P 1 0.53 1.05 0.021 2. BD ( 1) P 1 -Cl 3 / 78. RY*( 1) F 5 0.70 2.33 0.037 2. BD ( 1) P 1 -Cl 3 / 88. RY*( 1) F 6 0.70 2.33 0.037 2. BD ( 1) P 1 -Cl 3 / 98. BD*( 1) P 1 -Cl 2 3.55 0.74 0.046 2. BD ( 1) P 1 -Cl 3 / 99. BD*( 1) P 1 -Cl 3 0.81 0.74 0.022 2. BD ( 1) P 1 -Cl 3 /100. BD*( 1) P 1 - F 4 1.56 0.83 0.033 2. BD ( 1) P 1 -Cl 3 /101. BD*( 1) P 1 - F 5 42.68 0.99 0.187 2. BD ( 1) P 1 -Cl 3 /102. BD*( 1) P 1 - F 6 42.68 0.99 0.187 3. BD ( 1) P 1 - F 4 / 40. RY*( 2) P 1 0.72 1.50 0.029 3. BD ( 1) P 1 - F 4 / 44. RY*( 6) P 1 0.50 1.40 0.024 3. BD ( 1) P 1 - F 4 / 98. BD*( 1) P 1 -Cl 2 0.94 1.06 0.029 3. BD ( 1) P 1 - F 4 / 99. BD*( 1) P 1 -Cl 3 0.94 1.06 0.029 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 - F 5 23.27 1.32 0.161 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 - F 6 23.27 1.32 0.161 4. BD ( 1) P 1 - F 5 / 43. RY*( 5) P 1 0.56 1.22 0.024 4. BD ( 1) P 1 - F 5 / 98. BD*( 1) P 1 -Cl 2 16.41 0.96 0.114 4. BD ( 1) P 1 - F 5 / 99. BD*( 1) P 1 -Cl 3 16.41 0.96 0.114 4. BD ( 1) P 1 - F 5 /100. BD*( 1) P 1 - F 4 23.57 1.05 0.145 4. BD ( 1) P 1 - F 5 /102. BD*( 1) P 1 - F 6 19.09 1.22 0.139 5. BD ( 1) P 1 - F 6 / 43. RY*( 5) P 1 0.56 1.22 0.024 5. BD ( 1) P 1 - F 6 / 98. BD*( 1) P 1 -Cl 2 16.41 0.96 0.114 5. BD ( 1) P 1 - F 6 / 99. BD*( 1) P 1 -Cl 3 16.41 0.96 0.114 5. BD ( 1) P 1 - F 6 /100. BD*( 1) P 1 - F 4 23.57 1.05 0.145 5. BD ( 1) P 1 - F 6 /101. BD*( 1) P 1 - F 5 19.09 1.22 0.139 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 1.58 8.00 0.105 7. CR ( 2) P 1 /101. BD*( 1) P 1 - F 5 2.11 8.16 0.122 7. CR ( 2) P 1 /102. BD*( 1) P 1 - F 6 2.11 8.16 0.122 12. CR ( 2)Cl 2 / 39. RY*( 1) P 1 1.72 10.79 0.123 12. CR ( 2)Cl 2 / 45. RY*( 7) P 1 0.56 10.89 0.070 12. CR ( 2)Cl 2 / 99. BD*( 1) P 1 -Cl 3 0.73 10.48 0.081 12. CR ( 2)Cl 2 /100. BD*( 1) P 1 - F 4 0.62 10.57 0.076 17. CR ( 2)Cl 3 / 39. RY*( 1) P 1 1.72 10.79 0.123 17. CR ( 2)Cl 3 / 45. RY*( 7) P 1 0.56 10.89 0.070 17. CR ( 2)Cl 3 / 98. BD*( 1) P 1 -Cl 2 0.73 10.48 0.081 17. CR ( 2)Cl 3 /100. BD*( 1) P 1 - F 4 0.62 10.57 0.076 21. CR ( 1) F 4 / 40. RY*( 2) P 1 1.16 25.04 0.154 21. CR ( 1) F 4 / 44. RY*( 6) P 1 0.73 24.94 0.121 22. CR ( 1) F 5 / 43. RY*( 5) P 1 1.31 24.83 0.162 22. CR ( 1) F 5 /100. BD*( 1) P 1 - F 4 0.52 24.66 0.106 22. CR ( 1) F 5 /102. BD*( 1) P 1 - F 6 2.55 24.83 0.234 23. CR ( 1) F 6 / 43. RY*( 5) P 1 1.31 24.83 0.162 23. CR ( 1) F 6 /100. BD*( 1) P 1 - F 4 0.52 24.66 0.106 23. CR ( 1) F 6 /101. BD*( 1) P 1 - F 5 2.55 24.83 0.234 24. LP ( 1)Cl 2 / 39. RY*( 1) P 1 1.60 1.35 0.042 24. LP ( 1)Cl 2 / 45. RY*( 7) P 1 1.41 1.45 0.040 24. LP ( 1)Cl 2 / 99. BD*( 1) P 1 -Cl 3 1.70 1.04 0.039 24. LP ( 1)Cl 2 /100. BD*( 1) P 1 - F 4 1.28 1.13 0.036 24. LP ( 1)Cl 2 /101. BD*( 1) P 1 - F 5 0.75 1.30 0.029 24. LP ( 1)Cl 2 /102. BD*( 1) P 1 - F 6 0.75 1.30 0.029 25. LP ( 2)Cl 2 / 42. RY*( 4) P 1 1.60 0.94 0.035 25. LP ( 2)Cl 2 /101. BD*( 1) P 1 - F 5 3.60 0.70 0.046 25. LP ( 2)Cl 2 /102. BD*( 1) P 1 - F 6 3.60 0.70 0.046 26. LP ( 3)Cl 2 / 39. RY*( 1) P 1 1.27 0.76 0.028 26. LP ( 3)Cl 2 / 40. RY*( 2) P 1 2.08 0.88 0.039 26. LP ( 3)Cl 2 / 99. BD*( 1) P 1 -Cl 3 5.39 0.45 0.045 26. LP ( 3)Cl 2 /100. BD*( 1) P 1 - F 4 6.89 0.54 0.056 27. LP ( 1)Cl 3 / 39. RY*( 1) P 1 1.60 1.35 0.042 27. LP ( 1)Cl 3 / 45. RY*( 7) P 1 1.41 1.45 0.040 27. LP ( 1)Cl 3 / 98. BD*( 1) P 1 -Cl 2 1.70 1.04 0.039 27. LP ( 1)Cl 3 /100. BD*( 1) P 1 - F 4 1.28 1.13 0.036 27. LP ( 1)Cl 3 /101. BD*( 1) P 1 - F 5 0.75 1.30 0.029 27. LP ( 1)Cl 3 /102. BD*( 1) P 1 - F 6 0.75 1.30 0.029 28. LP ( 2)Cl 3 / 42. RY*( 4) P 1 1.60 0.94 0.035 28. LP ( 2)Cl 3 /101. BD*( 1) P 1 - F 5 3.60 0.70 0.046 28. LP ( 2)Cl 3 /102. BD*( 1) P 1 - F 6 3.60 0.70 0.046 29. LP ( 3)Cl 3 / 39. RY*( 1) P 1 1.27 0.76 0.028 29. LP ( 3)Cl 3 / 40. RY*( 2) P 1 2.08 0.88 0.039 29. LP ( 3)Cl 3 / 98. BD*( 1) P 1 -Cl 2 5.39 0.45 0.045 29. LP ( 3)Cl 3 /100. BD*( 1) P 1 - F 4 6.89 0.54 0.056 30. LP ( 1) F 4 / 40. RY*( 2) P 1 2.12 1.62 0.053 30. LP ( 1) F 4 / 44. RY*( 6) P 1 3.85 1.52 0.068 30. LP ( 1) F 4 / 98. BD*( 1) P 1 -Cl 2 1.28 1.18 0.036 30. LP ( 1) F 4 / 99. BD*( 1) P 1 -Cl 3 1.28 1.18 0.036 30. LP ( 1) F 4 /101. BD*( 1) P 1 - F 5 0.80 1.44 0.031 30. LP ( 1) F 4 /102. BD*( 1) P 1 - F 6 0.80 1.44 0.031 31. LP ( 2) F 4 / 41. RY*( 3) P 1 4.46 1.06 0.062 31. LP ( 2) F 4 /101. BD*( 1) P 1 - F 5 5.13 0.80 0.059 31. LP ( 2) F 4 /102. BD*( 1) P 1 - F 6 5.13 0.80 0.059 32. LP ( 3) F 4 / 39. RY*( 1) P 1 9.03 0.86 0.080 32. LP ( 3) F 4 / 45. RY*( 7) P 1 0.62 0.96 0.022 32. LP ( 3) F 4 / 98. BD*( 1) P 1 -Cl 2 7.68 0.55 0.059 32. LP ( 3) F 4 / 99. BD*( 1) P 1 -Cl 3 7.68 0.55 0.059 33. LP ( 1) F 5 / 43. RY*( 5) P 1 5.18 1.44 0.077 33. LP ( 1) F 5 / 46. RY*( 8) P 1 0.57 1.63 0.027 33. LP ( 1) F 5 /100. BD*( 1) P 1 - F 4 0.93 1.27 0.032 33. LP ( 1) F 5 /102. BD*( 1) P 1 - F 6 8.77 1.44 0.104 34. LP ( 2) F 5 / 39. RY*( 1) P 1 0.82 0.84 0.023 34. LP ( 2) F 5 / 42. RY*( 4) P 1 4.83 1.02 0.063 34. LP ( 2) F 5 / 98. BD*( 1) P 1 -Cl 2 4.14 0.52 0.043 34. LP ( 2) F 5 / 99. BD*( 1) P 1 -Cl 3 4.14 0.52 0.043 35. LP ( 3) F 5 / 41. RY*( 3) P 1 4.38 1.04 0.061 35. LP ( 3) F 5 / 98. BD*( 1) P 1 -Cl 2 1.28 0.52 0.024 35. LP ( 3) F 5 / 99. BD*( 1) P 1 -Cl 3 1.28 0.52 0.024 35. LP ( 3) F 5 /100. BD*( 1) P 1 - F 4 8.28 0.61 0.066 36. LP ( 1) F 6 / 43. RY*( 5) P 1 5.18 1.44 0.077 36. LP ( 1) F 6 / 46. RY*( 8) P 1 0.57 1.63 0.027 36. LP ( 1) F 6 /100. BD*( 1) P 1 - F 4 0.93 1.27 0.032 36. LP ( 1) F 6 /101. BD*( 1) P 1 - F 5 8.77 1.44 0.104 37. LP ( 2) F 6 / 39. RY*( 1) P 1 0.82 0.84 0.023 37. LP ( 2) F 6 / 42. RY*( 4) P 1 4.83 1.02 0.063 37. LP ( 2) F 6 / 98. BD*( 1) P 1 -Cl 2 4.14 0.52 0.043 37. LP ( 2) F 6 / 99. BD*( 1) P 1 -Cl 3 4.14 0.52 0.043 38. LP ( 3) F 6 / 41. RY*( 3) P 1 4.38 1.04 0.061 38. LP ( 3) F 6 / 98. BD*( 1) P 1 -Cl 2 1.28 0.52 0.024 38. LP ( 3) F 6 / 99. BD*( 1) P 1 -Cl 3 1.28 0.52 0.024 38. LP ( 3) F 6 /100. BD*( 1) P 1 - F 4 8.28 0.61 0.066 98. BD*( 1) P 1 -Cl 2 / 39. RY*( 1) P 1 3.88 0.31 0.099 98. BD*( 1) P 1 -Cl 2 / 40. RY*( 2) P 1 1.13 0.43 0.064 98. BD*( 1) P 1 -Cl 2 / 44. RY*( 6) P 1 0.70 0.34 0.049 98. BD*( 1) P 1 -Cl 2 / 45. RY*( 7) P 1 0.78 0.41 0.057 98. BD*( 1) P 1 -Cl 2 / 48. RY*( 1)Cl 2 2.42 0.53 0.117 98. BD*( 1) P 1 -Cl 2 / 51. RY*( 4)Cl 2 0.56 0.81 0.070 98. BD*( 1) P 1 -Cl 2 / 52. RY*( 5)Cl 2 1.36 0.80 0.107 98. BD*( 1) P 1 -Cl 2 / 53. RY*( 6)Cl 2 0.53 0.88 0.070 98. BD*( 1) P 1 -Cl 2 /100. BD*( 1) P 1 - F 4 4.47 0.09 0.044 98. BD*( 1) P 1 -Cl 2 /101. BD*( 1) P 1 - F 5 22.68 0.25 0.171 98. BD*( 1) P 1 -Cl 2 /102. BD*( 1) P 1 - F 6 22.68 0.25 0.171 99. BD*( 1) P 1 -Cl 3 / 39. RY*( 1) P 1 3.88 0.31 0.099 99. BD*( 1) P 1 -Cl 3 / 40. RY*( 2) P 1 1.13 0.43 0.064 99. BD*( 1) P 1 -Cl 3 / 44. RY*( 6) P 1 0.70 0.34 0.049 99. BD*( 1) P 1 -Cl 3 / 45. RY*( 7) P 1 0.78 0.41 0.057 99. BD*( 1) P 1 -Cl 3 / 58. RY*( 1)Cl 3 2.42 0.53 0.117 99. BD*( 1) P 1 -Cl 3 / 61. RY*( 4)Cl 3 0.56 0.81 0.070 99. BD*( 1) P 1 -Cl 3 / 62. RY*( 5)Cl 3 1.36 0.80 0.107 99. BD*( 1) P 1 -Cl 3 / 63. RY*( 6)Cl 3 0.53 0.88 0.070 99. BD*( 1) P 1 -Cl 3 /100. BD*( 1) P 1 - F 4 4.47 0.09 0.044 99. BD*( 1) P 1 -Cl 3 /101. BD*( 1) P 1 - F 5 22.68 0.25 0.171 99. BD*( 1) P 1 -Cl 3 /102. BD*( 1) P 1 - F 6 22.68 0.25 0.171 100. BD*( 1) P 1 - F 4 / 40. RY*( 2) P 1 21.07 0.34 0.227 100. BD*( 1) P 1 - F 4 / 44. RY*( 6) P 1 1.44 0.25 0.055 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 1.52 0.36 0.069 100. BD*( 1) P 1 - F 4 / 68. RY*( 1) F 4 1.08 1.70 0.126 100. BD*( 1) P 1 - F 4 /101. BD*( 1) P 1 - F 5 38.93 0.16 0.171 100. BD*( 1) P 1 - F 4 /102. BD*( 1) P 1 - F 6 38.93 0.16 0.171 101. BD*( 1) P 1 - F 5 / 46. RY*( 8) P 1 0.55 0.19 0.032 101. BD*( 1) P 1 - F 5 / 78. RY*( 1) F 5 0.54 1.34 0.082 101. BD*( 1) P 1 - F 5 / 88. RY*( 1) F 6 0.79 1.34 0.100 102. BD*( 1) P 1 - F 6 / 46. RY*( 8) P 1 0.55 0.19 0.032 102. BD*( 1) P 1 - F 6 / 78. RY*( 1) F 5 0.79 1.34 0.100 102. BD*( 1) P 1 - F 6 / 88. RY*( 1) F 6 0.54 1.34 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 -Cl 2 1.90954 -0.65722 101(g),102(g),99(g),100(g) 98(g),78(v),88(v),39(g) 2. BD ( 1) P 1 -Cl 3 1.90954 -0.65722 101(g),102(g),98(g),100(g) 99(g),78(v),88(v),39(g) 3. BD ( 1) P 1 - F 4 1.95652 -0.97961 101(g),102(g),98(g),99(g) 40(g) 4. BD ( 1) P 1 - F 5 1.92719 -0.88090 100(g),102(g),98(g),99(g) 43(g) 5. BD ( 1) P 1 - F 6 1.92719 -0.88090 100(g),101(g),98(g),99(g) 43(g) 6. CR ( 1) P 1 2.00000 -76.27254 7. CR ( 2) P 1 1.99981 -7.82401 101(g),102(g),100(g) 8. CR ( 3) P 1 1.99998 -4.95625 9. CR ( 4) P 1 1.99997 -4.96095 10. CR ( 5) P 1 1.99998 -4.95969 11. CR ( 1)Cl 2 2.00000 -100.43359 12. CR ( 2)Cl 2 1.99974 -10.40027 39(v),99(v),100(v),45(v) 13. CR ( 3)Cl 2 1.99998 -7.25715 14. CR ( 4)Cl 2 1.99994 -7.26497 15. CR ( 5)Cl 2 1.99997 -7.26050 16. CR ( 1)Cl 3 2.00000 -100.43359 17. CR ( 2)Cl 3 1.99974 -10.40027 39(v),98(v),100(v),45(v) 18. CR ( 3)Cl 3 1.99998 -7.25715 19. CR ( 4)Cl 3 1.99994 -7.26497 20. CR ( 5)Cl 3 1.99997 -7.26050 21. CR ( 1) F 4 1.99996 -24.52179 40(v),44(v) 22. CR ( 1) F 5 1.99997 -24.48934 102(v),43(v),100(v) 23. CR ( 1) F 6 1.99997 -24.48934 101(v),43(v),100(v) 24. LP ( 1)Cl 2 1.98971 -0.96003 99(v),39(v),45(v),100(v) 101(v),102(v) 25. LP ( 2)Cl 2 1.96981 -0.36167 101(v),102(v),42(v) 26. LP ( 3)Cl 2 1.91439 -0.36483 100(v),99(v),40(v),39(v) 27. LP ( 1)Cl 3 1.98971 -0.96003 98(v),39(v),45(v),100(v) 101(v),102(v) 28. LP ( 2)Cl 3 1.96981 -0.36167 101(v),102(v),42(v) 29. LP ( 3)Cl 3 1.91439 -0.36483 100(v),98(v),40(v),39(v) 30. LP ( 1) F 4 1.98739 -1.09970 44(v),40(v),98(v),99(v) 101(v),102(v) 31. LP ( 2) F 4 1.96398 -0.46759 101(v),102(v),41(v) 32. LP ( 3) F 4 1.91446 -0.46972 39(v),98(v),99(v),45(v) 33. LP ( 1) F 5 1.98362 -1.10135 102(v),43(v),100(v),46(v) 34. LP ( 2) F 5 1.95641 -0.44282 42(v),98(v),99(v),39(v) 35. LP ( 3) F 5 1.94732 -0.44328 100(v),41(v),98(v),99(v) 36. LP ( 1) F 6 1.98362 -1.10135 101(v),43(v),100(v),46(v) 37. LP ( 2) F 6 1.95641 -0.44282 42(v),98(v),99(v),39(v) 38. LP ( 3) F 6 1.94732 -0.44328 100(v),41(v),98(v),99(v) 39. RY*( 1) P 1 0.04541 0.39425 40. RY*( 2) P 1 0.04097 0.51551 41. RY*( 3) P 1 0.01995 0.59474 42. RY*( 4) P 1 0.01989 0.57656 43. RY*( 5) P 1 0.01488 0.33700 44. RY*( 6) P 1 0.00625 0.41714 45. RY*( 7) P 1 0.00409 0.48739 46. RY*( 8) P 1 0.00189 0.53011 47. RY*( 9) P 1 0.00001 3.17905 48. RY*( 1)Cl 2 0.00161 0.61503 49. RY*( 2)Cl 2 0.00099 0.87830 50. RY*( 3)Cl 2 0.00030 0.46901 51. RY*( 4)Cl 2 0.00030 0.89031 52. RY*( 5)Cl 2 0.00022 0.88046 53. RY*( 6)Cl 2 0.00012 0.96427 54. RY*( 7)Cl 2 0.00007 0.48333 55. RY*( 8)Cl 2 0.00003 0.82395 56. RY*( 9)Cl 2 0.00000 4.07997 57. RY*( 10)Cl 2 0.00001 0.58228 58. RY*( 1)Cl 3 0.00161 0.61503 59. RY*( 2)Cl 3 0.00099 0.87830 60. RY*( 3)Cl 3 0.00030 0.46901 61. RY*( 4)Cl 3 0.00030 0.89031 62. RY*( 5)Cl 3 0.00022 0.88046 63. RY*( 6)Cl 3 0.00012 0.96427 64. RY*( 7)Cl 3 0.00007 0.48333 65. RY*( 8)Cl 3 0.00003 0.82395 66. RY*( 9)Cl 3 0.00000 4.07997 67. RY*( 10)Cl 3 0.00001 0.58228 68. RY*( 1) F 4 0.00070 1.87229 69. RY*( 2) F 4 0.00031 1.45727 70. RY*( 3) F 4 0.00017 2.47829 71. RY*( 4) F 4 0.00009 1.37065 72. RY*( 5) F 4 0.00003 1.77524 73. RY*( 6) F 4 0.00004 1.41216 74. RY*( 7) F 4 0.00001 1.85157 75. RY*( 8) F 4 0.00002 1.91697 76. RY*( 9) F 4 0.00000 4.10174 77. RY*( 10) F 4 0.00000 2.03151 78. RY*( 1) F 5 0.00143 1.67220 79. RY*( 2) F 5 0.00034 2.21708 80. RY*( 3) F 5 0.00022 2.00019 81. RY*( 4) F 5 0.00015 1.43691 82. RY*( 5) F 5 0.00006 1.71977 83. RY*( 6) F 5 0.00004 2.43617 84. RY*( 7) F 5 0.00001 1.90080 85. RY*( 8) F 5 0.00001 2.88952 86. RY*( 9) F 5 0.00001 1.88523 87. RY*( 10) F 5 0.00001 1.74712 88. RY*( 1) F 6 0.00143 1.67220 89. RY*( 2) F 6 0.00034 2.21708 90. RY*( 3) F 6 0.00022 2.00019 91. RY*( 4) F 6 0.00015 1.43691 92. RY*( 5) F 6 0.00006 1.71977 93. RY*( 6) F 6 0.00004 2.43617 94. RY*( 7) F 6 0.00001 1.90080 95. RY*( 8) F 6 0.00001 2.88952 96. RY*( 9) F 6 0.00001 1.88523 97. RY*( 10) F 6 0.00001 1.74712 98. BD*( 1) P 1 -Cl 2 0.15003 0.08151 99(g),101(g),102(g),39(g) 48(g),100(g),52(g),40(g) 45(g),44(g),51(g),53(g) 99. BD*( 1) P 1 -Cl 3 0.15003 0.08151 98(g),101(g),102(g),39(g) 58(g),100(g),62(g),40(g) 45(g),44(g),61(g),63(g) 100. BD*( 1) P 1 - F 4 0.18308 0.17121 101(g),102(g),40(g),98(g) 99(g),46(g),44(g),68(g) 101. BD*( 1) P 1 - F 5 0.16649 0.33613 102(g),43(g),100(g),98(g) 99(g),88(v),46(g),78(g) 102. BD*( 1) P 1 - F 6 0.16649 0.33613 101(g),43(g),100(g),98(g) 99(g),78(v),46(g),88(g) ------------------------------- Total Lewis 75.01727 ( 98.7069%) Valence non-Lewis 0.81613 ( 1.0739%) Rydberg non-Lewis 0.16660 ( 0.2192%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0167 0.0047 0.0049 0.0058 3.1343 3.7013 Low frequencies --- 112.3152 153.6172 325.1533 Diagonal vibrational polarizability: 10.6382331 26.7478900 12.3222143 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 A1 B2 B1 Frequencies -- 112.3152 153.6172 325.1533 Red. masses -- 28.1268 20.2923 24.6594 Frc consts -- 0.2090 0.2821 1.5361 IR Inten -- 0.0385 0.4686 3.8150 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.20 0.00 -0.04 0.00 -0.36 0.00 0.00 2 17 0.00 -0.35 0.38 0.00 -0.01 -0.20 0.36 0.00 0.00 3 17 0.00 0.35 0.38 0.00 -0.01 0.20 0.36 0.00 0.00 4 9 0.00 0.00 -0.23 0.00 0.81 0.00 -0.04 0.00 0.00 5 9 0.00 0.00 -0.43 0.00 -0.36 0.00 -0.35 0.00 0.43 6 9 0.00 0.00 -0.43 0.00 -0.36 0.00 -0.35 0.00 -0.43 4 5 6 A2 A1 B2 Frequencies -- 343.2104 389.2581 407.6122 Red. masses -- 22.0819 28.2684 24.2031 Frc consts -- 1.5325 2.5236 2.3693 IR Inten -- 0.0000 0.7287 10.2389 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.11 0.00 2 17 0.31 0.00 0.00 0.00 0.50 0.21 0.00 0.32 0.24 3 17 -0.31 0.00 0.00 0.00 -0.50 0.21 0.00 0.32 -0.24 4 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.25 0.00 5 9 0.00 0.64 0.00 -0.08 0.00 -0.45 0.00 -0.55 0.00 6 9 0.00 -0.64 0.00 0.08 0.00 -0.45 0.00 -0.55 0.00 7 8 9 A1 B1 B2 Frequencies -- 473.9946 486.2914 641.7258 Red. masses -- 23.0787 19.5878 30.5362 Frc consts -- 3.0550 2.7292 7.4091 IR Inten -- 47.7328 11.8326 375.7565 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.46 -0.22 0.00 0.00 0.00 0.88 0.00 2 17 0.00 -0.14 -0.16 0.02 0.00 0.00 0.00 -0.25 -0.10 3 17 0.00 0.14 -0.16 0.02 0.00 0.00 0.00 -0.25 0.10 4 9 0.00 0.00 0.61 0.77 0.00 0.00 0.00 -0.18 0.00 5 9 0.12 0.00 -0.38 -0.24 0.00 -0.35 0.00 -0.16 0.00 6 9 -0.12 0.00 -0.38 -0.24 0.00 0.35 0.00 -0.16 0.00 10 11 12 A1 A1 B1 Frequencies -- 676.9253 913.4476 951.8889 Red. masses -- 19.3030 23.0808 24.2328 Frc consts -- 5.2114 11.3467 12.9368 IR Inten -- 0.0433 198.1455 280.1533 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.10 0.00 0.00 0.58 0.66 0.00 0.00 2 17 0.00 0.06 0.04 0.00 -0.03 -0.03 0.00 0.00 0.00 3 17 0.00 -0.06 0.04 0.00 0.03 -0.03 0.00 0.00 0.00 4 9 0.00 0.00 -0.03 0.00 0.00 -0.81 -0.02 0.00 0.00 5 9 0.70 0.00 0.02 0.06 0.00 -0.01 -0.53 0.00 0.01 6 9 -0.70 0.00 0.02 -0.06 0.00 -0.01 -0.53 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 157.90668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 731.078811150.820421178.15799 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11847 0.07526 0.07352 Rotational constants (GHZ): 2.46860 1.56822 1.53183 Zero-point vibrational energy 35142.9 (Joules/Mol) 8.39936 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.60 221.02 467.82 493.80 560.05 (Kelvin) 586.46 681.97 699.66 923.30 973.94 1314.25 1369.55 Zero-point correction= 0.013385 (Hartree/Particle) Thermal correction to Energy= 0.019782 Thermal correction to Enthalpy= 0.020726 Thermal correction to Gibbs Free Energy= -0.017639 Sum of electronic and zero-point Energies= -1561.339485 Sum of electronic and thermal Energies= -1561.333089 Sum of electronic and thermal Enthalpies= -1561.332145 Sum of electronic and thermal Free Energies= -1561.370510 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.413 21.283 80.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.080 Rotational 0.889 2.981 27.007 Vibrational 10.636 15.321 12.658 Vibration 1 0.607 1.939 3.229 Vibration 2 0.619 1.899 2.627 Vibration 3 0.709 1.625 1.284 Vibration 4 0.722 1.589 1.197 Vibration 5 0.757 1.493 1.003 Vibration 6 0.772 1.454 0.935 Vibration 7 0.831 1.308 0.726 Vibration 8 0.842 1.280 0.693 Q Log10(Q) Ln(Q) Total Bot 0.129837D+09 8.113398 18.681789 Total V=0 0.186280D+15 14.270166 32.858272 Vib (Bot) 0.934195D-05 -5.029562 -11.580995 Vib (Bot) 1 0.182264D+01 0.260701 0.600285 Vib (Bot) 2 0.131857D+01 0.120103 0.276547 Vib (Bot) 3 0.576344D+00 -0.239318 -0.551051 Vib (Bot) 4 0.539923D+00 -0.267668 -0.616329 Vib (Bot) 5 0.461458D+00 -0.335867 -0.773363 Vib (Bot) 6 0.434820D+00 -0.361691 -0.832824 Vib (Bot) 7 0.354657D+00 -0.450191 -1.036604 Vib (Bot) 8 0.342062D+00 -0.465895 -1.072764 Vib (V=0) 0.134031D+02 1.127206 2.595488 Vib (V=0) 1 0.238998D+01 0.378394 0.871284 Vib (V=0) 2 0.191019D+01 0.281076 0.647201 Vib (V=0) 3 0.126300D+01 0.101404 0.233492 Vib (V=0) 4 0.123588D+01 0.091976 0.211782 Vib (V=0) 5 0.118040D+01 0.072029 0.165853 Vib (V=0) 6 0.116262D+01 0.065439 0.150678 Vib (V=0) 7 0.111301D+01 0.046499 0.107068 Vib (V=0) 8 0.110581D+01 0.043681 0.100579 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779931D+08 7.892056 18.172130 Rotational 0.178199D+06 5.250904 12.090653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000862 -0.000001493 0.000000000 2 17 0.000009919 -0.000014621 0.000000000 3 17 -0.000017622 0.000001280 0.000000000 4 9 0.000008487 0.000014699 0.000000000 5 9 0.000000039 0.000000068 0.000031612 6 9 0.000000039 0.000000068 -0.000031612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031612 RMS 0.000012724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031609 RMS 0.000011253 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 --- 0.02212 0.02325 0.12261 0.12471 0.14840 Eigenvalues --- 0.21696 0.26227 0.32383 0.33626 0.35474 Eigenvalues --- 0.39912 0.40175 Angle between quadratic step and forces= 24.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85834 -0.00002 0.00000 -0.00011 -0.00011 3.85823 R2 3.85834 -0.00002 0.00000 -0.00011 -0.00011 3.85823 R3 2.99065 -0.00002 0.00000 -0.00005 -0.00005 2.99060 R4 3.04328 0.00003 0.00000 0.00011 0.00011 3.04339 R5 3.04328 0.00003 0.00000 0.00011 0.00011 3.04339 A1 2.13501 0.00000 0.00000 -0.00004 -0.00004 2.13497 A2 2.07409 0.00000 0.00000 0.00002 0.00002 2.07411 A3 1.57580 0.00000 0.00000 0.00001 0.00001 1.57581 A4 1.57580 0.00000 0.00000 0.00001 0.00001 1.57581 A5 2.07409 0.00000 0.00000 0.00002 0.00002 2.07411 A6 1.57580 0.00000 0.00000 0.00001 0.00001 1.57581 A7 1.57580 0.00000 0.00000 0.00001 0.00001 1.57581 A8 1.56041 0.00000 0.00000 -0.00001 -0.00001 1.56040 A9 1.56041 0.00000 0.00000 -0.00001 -0.00001 1.56040 A10 3.15161 0.00000 0.00000 0.00001 0.00001 3.15162 A11 3.15978 0.00000 0.00000 0.00002 0.00002 3.15980 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.13505 0.00000 0.00000 0.00004 0.00004 -2.13501 D3 2.13505 0.00000 0.00000 -0.00004 -0.00004 2.13501 D4 2.07407 0.00000 0.00000 0.00002 0.00002 2.07409 D5 -2.07407 0.00000 0.00000 -0.00002 -0.00002 -2.07409 D6 -2.07407 0.00000 0.00000 -0.00002 -0.00002 -2.07409 D7 2.07407 0.00000 0.00000 0.00002 0.00002 2.07409 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-6.037701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0417 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5826 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6104 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6104 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.3269 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8366 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.2869 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.2869 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8366 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.2869 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.2869 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.4051 -DE/DX = 0.0 ! ! A9 A(4,1,6) 89.4051 -DE/DX = 0.0 ! ! A10 L(5,1,6,2,-1) 180.5738 -DE/DX = 0.0 ! ! A11 L(5,1,6,2,-2) 181.0422 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -122.3295 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) 122.3295 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 118.8353 -DE/DX = 0.0 ! ! D5 D(2,1,6,4) -118.8353 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -118.8353 -DE/DX = 0.0 ! ! D7 D(3,1,6,4) 118.8353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-059|Freq|RB3LYP|6-31G(d,p)|Cl2F3P1|J T3818|07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||Title Card Required||0,1|P,-2.100371792,0.05459 9216,-0.02755704|Cl,-3.1569363792,1.8017094559,-0.02755704|Cl,-0.05904 7647,0.0131425856,-0.02755704|F,-2.8916641274,-1.3159593303,-0.0275570 4|F,-2.1087317807,0.0401192906,1.5827885458|F,-2.1087317807,0.04011929 06,-1.6379026258||Version=EM64W-G09RevD.01|State=1-A1|HF=-1561.3528707 |RMSD=4.970e-009|RMSF=1.272e-005|ZeroPoint=0.0133852|Thermal=0.0197815 |Dipole=0.0713775,0.1236294,0.|DipoleDeriv=2.9267072,-0.3295313,0.,-0. 3295313,2.5461972,0.,0.,0.,2.5355363,-0.4285757,0.31277,0.,0.3166625,- 0.6339209,0.,0.,0.,-0.1676142,-0.8551368,0.0703873,0.,0.0664947,-0.207 3597,0.,0.,0.,-0.1676142,-0.5353044,-0.2162083,0.,-0.2162083,-0.784960 2,0.,0.,0.,-0.4024986,-0.5538452,0.0812912,0.0405597,0.0812912,-0.4599 782,0.0702514,0.0899486,0.1557955,-0.8989046,-0.5538452,0.0812912,-0.0 405597,0.0812912,-0.4599782,-0.0702514,-0.0899486,-0.1557955,-0.898904 6|Polar=49.3602626,-8.3418747,39.7278952,0.,0.,29.6619291|PG=C02V [C2( P1F1),SGV(Cl2),SGV'(F2)]|NImag=0||0.41713036,0.06405783,0.49109798,0., 0.,0.63428329,-0.06271290,0.04755607,0.,0.06012827,0.04149880,-0.10720 239,0.,-0.07960265,0.14498434,0.,0.,-0.02491321,0.,0.,0.04974587,-0.13 464191,-0.00002943,0.,-0.00398450,0.00238121,0.,0.19270824,0.00602784, -0.03527338,0.,0.00600940,0.00085982,0.,-0.00305756,0.01240438,0.,0.,- 0.02491321,0.,0.,0.00209974,0.,0.,0.04974587,-0.11739761,-0.11365515,0 .,0.00508731,0.00378571,0.,-0.00522356,-0.00859120,0.,0.10975990,-0.11 365515,-0.24863527,0.,-0.00263822,-0.00799802,0.,-0.00216728,0.0023128 6,0.,0.15182985,0.28507791,0.,0.,-0.05351259,0.,0.,0.00357171,0.,0.,0. 00357171,0.,0.,0.09706461,-0.05118897,0.00103533,0.00691865,0.00074091 ,0.01596846,-0.01578570,-0.02442913,-0.00019424,0.03004576,0.00388698, -0.01668460,-0.02262520,0.06528323,0.00103533,-0.04999347,0.01198346,0 .01433770,-0.01532188,0.02557998,0.00143653,0.00984816,-0.00088082,-0. 01668460,-0.01537874,-0.03918800,0.00059812,0.06597388,0.00045261,0.00 078394,-0.26547214,-0.00868858,0.01528732,-0.01525205,0.01758350,0.000 11913,-0.01525205,-0.01016079,-0.01759901,-0.02534772,0.00112987,0.001 95700,0.32304424,-0.05118897,0.00103533,-0.00691865,0.00074091,0.01596 846,0.01578570,-0.02442913,-0.00019424,-0.03004576,0.00388698,-0.01668 460,0.02262520,0.00570700,-0.00072308,-0.00031661,0.06528323,0.0010353 3,-0.04999347,-0.01198346,0.01433770,-0.01532188,-0.02557998,0.0014365 3,0.00984816,0.00088082,-0.01668460,-0.01537874,0.03918800,-0.00072308 ,0.00487205,-0.00054838,0.00059812,0.06597388,-0.00045261,-0.00078394, -0.26547214,0.00868858,-0.01528732,-0.01525205,-0.01758350,-0.00011913 ,-0.01525205,0.01016079,0.01759901,-0.02534772,0.00031661,0.00054838,- 0.00172027,-0.00112987,-0.00195700,0.32304424||0.00000086,0.00000149,0 .,-0.00000992,0.00001462,0.,0.00001762,-0.00000128,0.,-0.00000849,-0.0 0001470,0.,-0.00000004,-0.00000007,-0.00003161,-0.00000004,-0.00000007 ,0.00003161|||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 21:14:03 2019.