Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8232. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 0. F 0. 1.63 0. F 1.41162 -0.815 0. F -1.41162 -0.815 0. Cl 0. 0. 2.04 Cl 0. 0. -2.04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.63 estimate D2E/DX2 ! ! R2 R(1,3) 1.63 estimate D2E/DX2 ! ! R3 R(1,4) 1.63 estimate D2E/DX2 ! ! R4 R(1,5) 2.04 estimate D2E/DX2 ! ! R5 R(1,6) 2.04 estimate D2E/DX2 ! ! A1 A(2,1,3) 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 0.000000 0.000000 0.000000 2 9 0 0.000000 1.630000 0.000000 3 9 0 1.411621 -0.815000 0.000000 4 9 0 -1.411621 -0.815000 0.000000 5 17 0 0.000000 0.000000 2.040000 6 17 0 0.000000 0.000000 -2.040000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.630000 0.000000 3 F 1.630000 2.823243 0.000000 4 F 1.630000 2.823243 2.823243 0.000000 5 Cl 2.040000 2.611226 2.611226 2.611226 0.000000 6 Cl 2.040000 2.611226 2.611226 2.611226 4.080000 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.630000 0.000000 3 9 0 1.411621 -0.815000 0.000000 4 9 0 -1.411621 -0.815000 0.000000 5 17 0 0.000000 0.000000 2.040000 6 17 0 0.000000 0.000000 -2.040000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3373644 1.3779254 1.3779254 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 532.8443317519 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 5.48D-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 (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=17397970. 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) = -1561.33841107 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A1') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.56711-101.56711 -77.37955 -24.76729 -24.76729 Alpha occ. eigenvalues -- -24.76729 -9.48798 -9.48795 -7.25109 -7.25108 Alpha occ. eigenvalues -- -7.24183 -7.24183 -7.24182 -7.24182 -6.81456 Alpha occ. eigenvalues -- -4.97982 -4.97982 -4.97608 -1.28007 -1.25116 Alpha occ. eigenvalues -- -1.25116 -0.88284 -0.87493 -0.69136 -0.59027 Alpha occ. eigenvalues -- -0.59027 -0.55120 -0.50115 -0.50115 -0.49946 Alpha occ. eigenvalues -- -0.49946 -0.46869 -0.42359 -0.40961 -0.35425 Alpha occ. eigenvalues -- -0.35425 -0.34343 -0.34343 Alpha virt. eigenvalues -- -0.08466 0.01651 0.01651 0.04837 0.20840 Alpha virt. eigenvalues -- 0.24859 0.29496 0.29496 0.36745 0.41865 Alpha virt. eigenvalues -- 0.41865 0.45517 0.47651 0.47651 0.47983 Alpha virt. eigenvalues -- 0.47983 0.49717 0.67935 0.69860 0.69930 Alpha virt. eigenvalues -- 0.69930 0.83257 0.83257 0.83847 0.83847 Alpha virt. eigenvalues -- 0.88159 0.88159 0.91586 0.91586 1.10440 Alpha virt. eigenvalues -- 1.10440 1.14594 1.15436 1.15502 1.24609 Alpha virt. eigenvalues -- 1.24609 1.27555 1.28949 1.28949 1.46676 Alpha virt. eigenvalues -- 1.63292 1.63292 1.69954 1.76461 1.76461 Alpha virt. eigenvalues -- 1.76676 1.78886 1.78886 1.79510 1.91598 Alpha virt. eigenvalues -- 1.94396 1.94765 1.94765 2.08442 2.08442 Alpha virt. eigenvalues -- 2.49165 2.72367 2.72367 3.42210 3.98447 Alpha virt. eigenvalues -- 3.98447 4.22210 4.28808 4.70583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.439228 0.273487 0.273487 0.273487 0.250320 0.250320 2 F 0.273487 9.121180 -0.003008 -0.003008 -0.052174 -0.052174 3 F 0.273487 -0.003008 9.121180 -0.003008 -0.052174 -0.052174 4 F 0.273487 -0.003008 -0.003008 9.121180 -0.052174 -0.052174 5 Cl 0.250320 -0.052174 -0.052174 -0.052174 17.103212 -0.003632 6 Cl 0.250320 -0.052174 -0.052174 -0.052174 -0.003632 17.103212 Mulliken charges: 1 1 P 1.239672 2 F -0.284305 3 F -0.284305 4 F -0.284305 5 Cl -0.193379 6 Cl -0.193379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.239672 2 F -0.284305 3 F -0.284305 4 F -0.284305 5 Cl -0.193379 6 Cl -0.193379 Electronic spatial extent (au): = 880.0005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7514 YY= -52.7514 ZZ= -53.9375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3954 YY= 0.3954 ZZ= -0.7907 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.3302 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.3302 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.2243 YYYY= -162.2243 ZZZZ= -644.1877 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.0748 XXZZ= -142.0553 YYZZ= -142.0553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.328443317519D+02 E-N=-4.776309410343D+03 KE= 1.555196438841D+03 Symmetry A1 KE= 8.701768086876D+02 Symmetry A2 KE= 5.216327565127D+01 Symmetry B1 KE= 1.757581851687D+02 Symmetry B2 KE= 4.570981693333D+02 ******************************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 -76.41910 2 P 1 S Cor( 2S) 1.99987 -7.71007 3 P 1 S Val( 3S) 0.98273 -0.50967 4 P 1 S Ryd( 4S) 0.00238 0.32905 5 P 1 S Ryd( 5S) 0.00006 3.29050 6 P 1 px Cor( 2p) 1.99999 -4.97392 7 P 1 px Val( 3p) 0.48675 -0.14877 8 P 1 px Ryd( 4p) 0.01244 0.30003 9 P 1 py Cor( 2p) 1.99999 -4.97392 10 P 1 py Val( 3p) 0.48675 -0.14877 11 P 1 py Ryd( 4p) 0.01244 0.30003 12 P 1 pz Cor( 2p) 1.99996 -4.97176 13 P 1 pz Val( 3p) 0.76848 -0.23508 14 P 1 pz Ryd( 4p) 0.01650 0.33155 15 P 1 dxy Ryd( 3d) 0.01774 0.77395 16 P 1 dxz Ryd( 3d) 0.01777 0.54989 17 P 1 dyz Ryd( 3d) 0.01777 0.54989 18 P 1 dx2y2 Ryd( 3d) 0.01774 0.77395 19 P 1 dz2 Ryd( 3d) 0.04745 0.73282 20 F 2 S Cor( 1S) 1.99997 -24.53486 21 F 2 S Val( 2S) 1.91778 -1.37058 22 F 2 S Ryd( 3S) 0.00173 1.35738 23 F 2 S Ryd( 4S) 0.00016 3.77426 24 F 2 px Val( 2p) 1.90936 -0.46704 25 F 2 px Ryd( 3p) 0.00005 1.38706 26 F 2 py Val( 2p) 1.72426 -0.50971 27 F 2 py Ryd( 3p) 0.00031 2.00940 28 F 2 pz Val( 2p) 1.97078 -0.46881 29 F 2 pz Ryd( 3p) 0.00004 1.31434 30 F 2 dxy Ryd( 3d) 0.00203 1.89053 31 F 2 dxz Ryd( 3d) 0.00001 1.77567 32 F 2 dyz Ryd( 3d) 0.00186 1.87757 33 F 2 dx2y2 Ryd( 3d) 0.00202 2.20948 34 F 2 dz2 Ryd( 3d) 0.00085 1.93692 35 F 3 S Cor( 1S) 1.99997 -24.53486 36 F 3 S Val( 2S) 1.91778 -1.37058 37 F 3 S Ryd( 3S) 0.00173 1.35738 38 F 3 S Ryd( 4S) 0.00016 3.77426 39 F 3 px Val( 2p) 1.77053 -0.49904 40 F 3 px Ryd( 3p) 0.00024 1.85381 41 F 3 py Val( 2p) 1.86308 -0.47771 42 F 3 py Ryd( 3p) 0.00012 1.54265 43 F 3 pz Val( 2p) 1.97078 -0.46881 44 F 3 pz Ryd( 3p) 0.00004 1.31434 45 F 3 dxy Ryd( 3d) 0.00202 2.12974 46 F 3 dxz Ryd( 3d) 0.00140 1.85210 47 F 3 dyz Ryd( 3d) 0.00047 1.80115 48 F 3 dx2y2 Ryd( 3d) 0.00203 1.97027 49 F 3 dz2 Ryd( 3d) 0.00085 1.93692 50 F 4 S Cor( 1S) 1.99997 -24.53486 51 F 4 S Val( 2S) 1.91778 -1.37058 52 F 4 S Ryd( 3S) 0.00173 1.35738 53 F 4 S Ryd( 4S) 0.00016 3.77426 54 F 4 px Val( 2p) 1.77053 -0.49904 55 F 4 px Ryd( 3p) 0.00024 1.85381 56 F 4 py Val( 2p) 1.86308 -0.47771 57 F 4 py Ryd( 3p) 0.00012 1.54265 58 F 4 pz Val( 2p) 1.97078 -0.46881 59 F 4 pz Ryd( 3p) 0.00004 1.31434 60 F 4 dxy Ryd( 3d) 0.00202 2.12974 61 F 4 dxz Ryd( 3d) 0.00140 1.85210 62 F 4 dyz Ryd( 3d) 0.00047 1.80115 63 F 4 dx2y2 Ryd( 3d) 0.00203 1.97027 64 F 4 dz2 Ryd( 3d) 0.00085 1.93692 65 Cl 5 S Cor( 1S) 2.00000 -100.43929 66 Cl 5 S Cor( 2S) 1.99977 -10.34640 67 Cl 5 S Val( 3S) 1.89885 -1.03224 68 Cl 5 S Ryd( 4S) 0.00063 0.53653 69 Cl 5 S Ryd( 5S) 0.00001 4.15977 70 Cl 5 px Cor( 2p) 1.99999 -7.23949 71 Cl 5 px Val( 3p) 1.95034 -0.35137 72 Cl 5 px Ryd( 4p) 0.00035 0.49027 73 Cl 5 py Cor( 2p) 1.99999 -7.23949 74 Cl 5 py Val( 3p) 1.95034 -0.35137 75 Cl 5 py Ryd( 4p) 0.00035 0.49027 76 Cl 5 pz Cor( 2p) 1.99992 -7.24799 77 Cl 5 pz Val( 3p) 1.44834 -0.35742 78 Cl 5 pz Ryd( 4p) 0.00040 0.68706 79 Cl 5 dxy Ryd( 3d) 0.00010 0.84389 80 Cl 5 dxz Ryd( 3d) 0.00190 0.85748 81 Cl 5 dyz Ryd( 3d) 0.00190 0.85748 82 Cl 5 dx2y2 Ryd( 3d) 0.00010 0.84389 83 Cl 5 dz2 Ryd( 3d) 0.00651 1.01357 84 Cl 6 S Cor( 1S) 2.00000 -100.43929 85 Cl 6 S Cor( 2S) 1.99977 -10.34640 86 Cl 6 S Val( 3S) 1.89885 -1.03224 87 Cl 6 S Ryd( 4S) 0.00063 0.53653 88 Cl 6 S Ryd( 5S) 0.00001 4.15977 89 Cl 6 px Cor( 2p) 1.99999 -7.23949 90 Cl 6 px Val( 3p) 1.95034 -0.35137 91 Cl 6 px Ryd( 4p) 0.00035 0.49027 92 Cl 6 py Cor( 2p) 1.99999 -7.23949 93 Cl 6 py Val( 3p) 1.95034 -0.35137 94 Cl 6 py Ryd( 4p) 0.00035 0.49027 95 Cl 6 pz Cor( 2p) 1.99992 -7.24799 96 Cl 6 pz Val( 3p) 1.44834 -0.35742 97 Cl 6 pz Ryd( 4p) 0.00040 0.68706 98 Cl 6 dxy Ryd( 3d) 0.00010 0.84389 99 Cl 6 dxz Ryd( 3d) 0.00190 0.85748 100 Cl 6 dyz Ryd( 3d) 0.00190 0.85748 101 Cl 6 dx2y2 Ryd( 3d) 0.00010 0.84389 102 Cl 6 dz2 Ryd( 3d) 0.00651 1.01357 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.11318 9.99981 2.72472 0.16229 12.88682 F 2 -0.53120 1.99997 7.52218 0.00906 9.53120 F 3 -0.53120 1.99997 7.52218 0.00906 9.53120 F 4 -0.53120 1.99997 7.52218 0.00906 9.53120 Cl 5 -0.25979 9.99966 7.24787 0.01226 17.25979 Cl 6 -0.25979 9.99966 7.24787 0.01226 17.25979 ======================================================================= * Total * 0.00000 35.99905 39.78698 0.21398 76.00000 Natural Population -------------------------------------------------------- Core 35.99905 ( 99.9974% of 36) Valence 39.78698 ( 99.4674% of 40) Natural Minimal Basis 75.78602 ( 99.7185% of 76) Natural Rydberg Basis 0.21398 ( 0.2815% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.98)3p( 1.74)3d( 0.12)4p( 0.04) F 2 [core]2S( 1.92)2p( 5.60)3d( 0.01) F 3 [core]2S( 1.92)2p( 5.60)3d( 0.01) F 4 [core]2S( 1.92)2p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.90)3p( 5.35)3d( 0.01) Cl 6 [core]3S( 1.90)3p( 5.35)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 74.95811 1.04189 18 5 0 15 2 5 0.06 2(2) 1.90 74.95811 1.04189 18 5 0 15 2 5 0.06 3(1) 1.80 74.95811 1.04189 18 5 0 15 0 5 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99905 ( 99.997% of 36) Valence Lewis 38.95906 ( 97.398% of 40) ================== ============================ Total Lewis 74.95811 ( 98.629% of 76) ----------------------------------------------------- Valence non-Lewis 0.89537 ( 1.178% of 76) Rydberg non-Lewis 0.14652 ( 0.193% of 76) ================== ============================ Total non-Lewis 1.04189 ( 1.371% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95395) BD ( 1) P 1 - F 2 ( 16.96%) 0.4119* P 1 s( 21.96%)p 2.99( 65.60%)d 0.57( 12.44%) 0.0000 0.0000 -0.4665 -0.0427 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.8090 -0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1032 0.3373 ( 83.04%) 0.9112* F 2 s( 20.82%)p 3.79( 79.02%)d 0.01( 0.16%) 0.0000 -0.4561 -0.0110 0.0071 0.0000 0.0000 0.8889 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 0.0216 2. (1.95395) BD ( 1) P 1 - F 3 ( 16.96%) 0.4119* P 1 s( 21.96%)p 2.99( 65.60%)d 0.57( 12.44%) 0.0000 0.0000 0.4665 0.0427 0.0122 0.0000 0.7006 0.0342 0.0000 -0.4045 -0.0197 0.0000 0.0000 0.0000 -0.0894 0.0000 0.0000 0.0516 -0.3373 ( 83.04%) 0.9112* F 3 s( 20.82%)p 3.79( 79.02%)d 0.01( 0.16%) 0.0000 0.4561 0.0110 -0.0071 -0.7698 0.0044 0.4444 -0.0025 0.0000 0.0000 -0.0297 0.0000 0.0000 0.0171 -0.0216 3. (1.95395) BD ( 1) P 1 - F 4 ( 16.96%) 0.4119* P 1 s( 21.96%)p 2.99( 65.60%)d 0.57( 12.44%) 0.0000 0.0000 0.4665 0.0427 0.0122 0.0000 -0.7006 -0.0342 0.0000 -0.4045 -0.0197 0.0000 0.0000 0.0000 0.0894 0.0000 0.0000 0.0516 -0.3373 ( 83.04%) 0.9112* F 4 s( 20.82%)p 3.79( 79.02%)d 0.01( 0.16%) 0.0000 0.4561 0.0110 -0.0071 0.7698 -0.0044 0.4444 -0.0025 0.0000 0.0000 0.0297 0.0000 0.0000 0.0171 -0.0216 4. (1.85267) BD ( 1) P 1 -Cl 5 ( 28.09%) 0.5300* P 1 s( 17.70%)p 2.82( 50.00%)d 1.82( 32.30%) 0.0000 0.0000 -0.4166 0.0565 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0524 0.0000 0.0000 0.0000 0.0000 -0.5683 ( 71.91%) 0.8480*Cl 5 s( 14.24%)p 5.99( 85.28%)d 0.03( 0.48%) 0.0000 0.0000 -0.3772 -0.0100 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9234 -0.0131 0.0000 0.0000 0.0000 0.0000 -0.0692 5. (1.85267) BD ( 1) P 1 -Cl 6 ( 28.09%) 0.5300* P 1 s( 17.70%)p 2.82( 50.00%)d 1.82( 32.30%) 0.0000 0.0000 0.4166 -0.0565 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0524 0.0000 0.0000 0.0000 0.0000 0.5683 ( 71.91%) 0.8480*Cl 6 s( 14.24%)p 5.99( 85.28%)d 0.03( 0.48%) 0.0000 0.0000 0.3772 0.0100 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9234 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0692 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. (1.99987) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) 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. (1.99999) 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. (1.99996) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 5 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 17. (1.99999) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 6 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 22. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99992) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98584) LP ( 1) F 2 s( 79.19%)p 0.26( 20.80%)d 0.00( 0.01%) -0.0001 0.8899 -0.0069 0.0027 0.0000 0.0000 0.4561 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0043 25. (1.97262) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0026 0.0000 0.0000 -0.0304 0.0000 0.0000 26. (1.91136) LP ( 3) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0000 0.0000 0.0000 0.0000 27. (1.98584) LP ( 1) F 3 s( 79.19%)p 0.26( 20.80%)d 0.00( 0.01%) -0.0001 0.8899 -0.0069 0.0027 0.3950 -0.0014 -0.2280 0.0008 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0039 0.0043 28. (1.97262) LP ( 2) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0026 0.0000 -0.0263 0.0152 0.0000 0.0000 29. (1.91136) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0006 0.8656 0.0011 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0280 0.0000 30. (1.98584) LP ( 1) F 4 s( 79.19%)p 0.26( 20.80%)d 0.00( 0.01%) -0.0001 0.8899 -0.0069 0.0027 -0.3950 0.0014 -0.2280 0.0008 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0039 0.0043 31. (1.97262) 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 0.0000 0.0000 0.0000 0.0000 0.9995 0.0026 0.0000 0.0263 0.0152 0.0000 0.0000 32. (1.91136) 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 -0.4997 -0.0006 0.8656 0.0011 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0280 0.0000 33. (1.98793) LP ( 1)Cl 5 s( 85.74%)p 0.17( 14.25%)d 0.00( 0.01%) 0.0000 -0.0003 0.9259 -0.0034 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.3775 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0089 34. (1.95164) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0255 0.0000 0.0000 0.0000 35. (1.95164) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0015 0.0000 36. (1.98793) LP ( 1)Cl 6 s( 85.74%)p 0.17( 14.25%)d 0.00( 0.01%) 0.0000 -0.0003 0.9259 -0.0034 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.3775 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0089 37. (1.95164) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0255 0.0000 0.0000 0.0000 38. (1.95164) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0015 0.0000 39. (0.03569) RY*( 1) P 1 s( 0.00%)p 1.00( 33.64%)d 1.97( 66.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1315 -0.5649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8146 0.0000 0.0000 0.0000 0.0000 40. (0.03569) RY*( 2) P 1 s( 0.00%)p 1.00( 33.64%)d 1.97( 66.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1315 -0.5649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8146 0.0000 41. (0.01777) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 42. (0.01777) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 43. (0.01523) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0741 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00551) RY*( 6) P 1 s( 0.00%)p 1.00( 67.96%)d 0.47( 32.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 0.8238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5660 0.0000 45. (0.00551) RY*( 7) P 1 s( 0.00%)p 1.00( 67.96%)d 0.47( 32.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 0.8238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5660 0.0000 0.0000 0.0000 0.0000 46. (0.00189) RY*( 8) P 1 s( 98.90%)p 0.00( 0.00%)d 0.01( 1.10%) 0.0000 0.0000 -0.0126 0.9907 -0.0854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1050 47. (0.00000) RY*( 9) P 1 s( 99.82%)p 0.00( 0.00%)d 0.00( 0.18%) 48. (0.00147) RY*( 1) F 2 s( 85.98%)p 0.14( 12.13%)d 0.02( 1.89%) 0.0000 0.0029 0.9131 0.1616 0.0000 0.0000 0.0033 -0.3482 0.0000 0.0000 0.0000 0.0000 0.0000 0.1203 0.0667 49. (0.00016) RY*( 2) F 2 s( 5.57%)p 9.66( 53.76%)d 7.31( 40.68%) 0.0000 0.0050 0.2232 -0.0763 0.0000 0.0000 -0.0122 0.7331 0.0000 0.0000 0.0000 0.0000 0.0000 0.1943 0.6075 50. (0.00008) RY*( 3) F 2 s( 0.00%)p 1.00( 63.85%)d 0.57( 36.15%) 51. (0.00005) RY*( 4) F 2 s( 0.00%)p 1.00( 40.50%)d 1.47( 59.50%) 52. (0.00005) RY*( 5) F 2 s( 64.27%)p 0.25( 16.13%)d 0.31( 19.60%) 53. (0.00002) RY*( 6) F 2 s( 38.66%)p 0.45( 17.53%)d 1.13( 43.81%) 54. (0.00001) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 59.59%)d 0.68( 40.41%) 56. (0.00000) RY*( 9) F 2 s( 5.52%)p 0.12( 0.64%)d17.02( 93.84%) 57. (0.00001) RY*(10) F 2 s( 0.00%)p 1.00( 36.25%)d 1.76( 63.75%) 58. (0.00147) RY*( 1) F 3 s( 85.98%)p 0.14( 12.13%)d 0.02( 1.89%) 0.0000 0.0029 0.9131 0.1616 0.0029 -0.3016 -0.0016 0.1741 0.0000 0.0000 0.1042 0.0000 0.0000 -0.0602 0.0667 59. (0.00016) RY*( 2) F 3 s( 5.57%)p 9.66( 53.76%)d 7.31( 40.68%) 0.0000 0.0050 0.2232 -0.0763 -0.0105 0.6349 0.0061 -0.3665 0.0000 0.0000 0.1683 0.0000 0.0000 -0.0971 0.6075 60. (0.00008) RY*( 3) F 3 s( 0.00%)p 1.00( 63.85%)d 0.57( 36.15%) 61. (0.00005) RY*( 4) F 3 s( 0.00%)p 1.00( 40.50%)d 1.47( 59.50%) 62. (0.00005) RY*( 5) F 3 s( 64.27%)p 0.25( 16.13%)d 0.31( 19.60%) 63. (0.00002) RY*( 6) F 3 s( 38.66%)p 0.45( 17.53%)d 1.13( 43.81%) 64. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 52.67%)d 0.90( 47.33%) 65. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 6.92%)d13.45( 93.08%) 66. (0.00001) RY*( 9) F 3 s( 0.87%)p35.07( 30.61%)d78.48( 68.51%) 67. (0.00000) RY*(10) F 3 s( 4.64%)p 1.35( 6.28%)d19.19( 89.08%) 68. (0.00147) RY*( 1) F 4 s( 85.98%)p 0.14( 12.13%)d 0.02( 1.89%) 0.0000 0.0029 0.9131 0.1616 -0.0029 0.3016 -0.0016 0.1741 0.0000 0.0000 -0.1042 0.0000 0.0000 -0.0602 0.0667 69. (0.00016) RY*( 2) F 4 s( 5.57%)p 9.66( 53.76%)d 7.31( 40.68%) 0.0000 0.0050 0.2232 -0.0763 0.0105 -0.6349 0.0061 -0.3665 0.0000 0.0000 -0.1683 0.0000 0.0000 -0.0971 0.6075 70. (0.00008) RY*( 3) F 4 s( 0.00%)p 1.00( 63.85%)d 0.57( 36.15%) 71. (0.00005) RY*( 4) F 4 s( 0.00%)p 1.00( 40.50%)d 1.47( 59.50%) 72. (0.00005) RY*( 5) F 4 s( 64.27%)p 0.25( 16.13%)d 0.31( 19.60%) 73. (0.00002) RY*( 6) F 4 s( 38.66%)p 0.45( 17.53%)d 1.13( 43.81%) 74. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 52.67%)d 0.90( 47.33%) 75. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 6.92%)d13.45( 93.08%) 76. (0.00001) RY*( 9) F 4 s( 0.87%)p35.07( 30.61%)d78.48( 68.51%) 77. (0.00000) RY*(10) F 4 s( 4.64%)p 1.35( 6.28%)d19.19( 89.08%) 78. (0.00074) RY*( 1)Cl 5 s( 0.00%)p 1.00( 16.08%)d 5.22( 83.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.4004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2630 0.8775 0.0000 0.0000 0.0000 79. (0.00074) RY*( 2)Cl 5 s( 0.00%)p 1.00( 16.08%)d 5.22( 83.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.4004 0.0000 0.0000 0.0000 0.0000 0.0000 0.8775 0.2630 0.0000 80. (0.00055) RY*( 3)Cl 5 s( 71.60%)p 0.01( 0.38%)d 0.39( 28.03%) 0.0000 0.0000 0.0092 0.8425 -0.0775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0548 0.0000 0.0000 0.0000 0.0000 -0.5294 81. (0.00031) RY*( 4)Cl 5 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3671 0.4747 0.0000 0.0000 0.0000 82. (0.00031) RY*( 5)Cl 5 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 0.4747 -0.3671 0.0000 83. (0.00022) RY*( 6)Cl 5 s( 6.33%)p13.34( 84.43%)d 1.46( 9.24%) 0.0000 0.0000 -0.0093 0.2484 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0345 0.9182 0.0000 0.0000 0.0000 0.0000 0.3040 84. (0.00006) RY*( 7)Cl 5 s( 22.65%)p 0.68( 15.45%)d 2.73( 61.91%) 85. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 86. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 87. (0.00000) RY*(10)Cl 5 s( 99.45%)p 0.00( 0.21%)d 0.00( 0.34%) 88. (0.00074) RY*( 1)Cl 6 s( 0.00%)p 1.00( 16.08%)d 5.22( 83.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.4004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2630 0.8775 0.0000 0.0000 0.0000 89. (0.00074) RY*( 2)Cl 6 s( 0.00%)p 1.00( 16.08%)d 5.22( 83.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.4004 0.0000 0.0000 0.0000 0.0000 0.0000 0.8775 -0.2630 0.0000 90. (0.00055) RY*( 3)Cl 6 s( 71.60%)p 0.01( 0.38%)d 0.39( 28.03%) 0.0000 0.0000 0.0092 0.8425 -0.0775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0278 0.0548 0.0000 0.0000 0.0000 0.0000 -0.5294 91. (0.00031) RY*( 4)Cl 6 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3671 -0.4747 0.0000 0.0000 0.0000 92. (0.00031) RY*( 5)Cl 6 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4747 -0.3671 0.0000 93. (0.00022) RY*( 6)Cl 6 s( 6.33%)p13.34( 84.43%)d 1.46( 9.24%) 0.0000 0.0000 -0.0093 0.2484 -0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0345 -0.9182 0.0000 0.0000 0.0000 0.0000 0.3040 94. (0.00006) RY*( 7)Cl 6 s( 22.65%)p 0.68( 15.45%)d 2.73( 61.91%) 95. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 96. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 97. (0.00000) RY*(10)Cl 6 s( 99.45%)p 0.00( 0.21%)d 0.00( 0.34%) 98. (0.21842) BD*( 1) P 1 - F 2 ( 83.04%) 0.9112* P 1 s( 21.96%)p 2.99( 65.60%)d 0.57( 12.44%) 0.0000 0.0000 -0.4665 -0.0427 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.8090 -0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1032 0.3373 ( 16.96%) -0.4119* F 2 s( 20.82%)p 3.79( 79.02%)d 0.01( 0.16%) 0.0000 -0.4561 -0.0110 0.0071 0.0000 0.0000 0.8889 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 0.0216 99. (0.21842) BD*( 1) P 1 - F 3 ( 83.04%) 0.9112* P 1 s( 21.96%)p 2.99( 65.60%)d 0.57( 12.44%) 0.0000 0.0000 0.4665 0.0427 0.0122 0.0000 0.7006 0.0342 0.0000 -0.4045 -0.0197 0.0000 0.0000 0.0000 -0.0894 0.0000 0.0000 0.0516 -0.3373 ( 16.96%) -0.4119* F 3 s( 20.82%)p 3.79( 79.02%)d 0.01( 0.16%) 0.0000 0.4561 0.0110 -0.0071 -0.7698 0.0044 0.4444 -0.0025 0.0000 0.0000 -0.0297 0.0000 0.0000 0.0171 -0.0216 100. (0.21842) BD*( 1) P 1 - F 4 ( 83.04%) 0.9112* P 1 s( 21.96%)p 2.99( 65.60%)d 0.57( 12.44%) 0.0000 0.0000 0.4665 0.0427 0.0122 0.0000 -0.7006 -0.0342 0.0000 -0.4045 -0.0197 0.0000 0.0000 0.0000 0.0894 0.0000 0.0000 0.0516 -0.3373 ( 16.96%) -0.4119* F 4 s( 20.82%)p 3.79( 79.02%)d 0.01( 0.16%) 0.0000 0.4561 0.0110 -0.0071 0.7698 -0.0044 0.4444 -0.0025 0.0000 0.0000 0.0297 0.0000 0.0000 0.0171 -0.0216 101. (0.12006) BD*( 1) P 1 -Cl 5 ( 71.91%) 0.8480* P 1 s( 17.70%)p 2.82( 50.00%)d 1.82( 32.30%) 0.0000 0.0000 -0.4166 0.0565 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0524 0.0000 0.0000 0.0000 0.0000 -0.5683 ( 28.09%) -0.5300*Cl 5 s( 14.24%)p 5.99( 85.28%)d 0.03( 0.48%) 0.0000 0.0000 -0.3772 -0.0100 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9234 -0.0131 0.0000 0.0000 0.0000 0.0000 -0.0692 102. (0.12006) BD*( 1) P 1 -Cl 6 ( 71.91%) 0.8480* P 1 s( 17.70%)p 2.82( 50.00%)d 1.82( 32.30%) 0.0000 0.0000 0.4166 -0.0565 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0524 0.0000 0.0000 0.0000 0.0000 0.5683 ( 28.09%) -0.5300*Cl 6 s( 14.24%)p 5.99( 85.28%)d 0.03( 0.48%) 0.0000 0.0000 0.3772 0.0100 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9234 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0692 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) F 2 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 0.0 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 90.0 90.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 15.25 1.09 0.117 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 15.25 1.09 0.117 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 15.25 1.09 0.117 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 15.25 1.09 0.117 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 15.25 1.09 0.117 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 15.25 1.09 0.117 4. BD ( 1) P 1 -Cl 5 / 43. RY*( 5) P 1 0.71 0.95 0.024 4. BD ( 1) P 1 -Cl 5 / 46. RY*( 8) P 1 0.90 1.04 0.028 4. BD ( 1) P 1 -Cl 5 / 84. RY*( 7)Cl 5 0.56 1.72 0.029 4. BD ( 1) P 1 -Cl 5 / 94. RY*( 7)Cl 6 0.60 1.72 0.030 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 35.67 0.71 0.145 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 35.67 0.71 0.145 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 35.67 0.71 0.145 4. BD ( 1) P 1 -Cl 5 /101. BD*( 1) P 1 -Cl 5 3.54 0.81 0.048 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 34.19 0.81 0.149 5. BD ( 1) P 1 -Cl 6 / 43. RY*( 5) P 1 0.71 0.95 0.024 5. BD ( 1) P 1 -Cl 6 / 46. RY*( 8) P 1 0.90 1.04 0.028 5. BD ( 1) P 1 -Cl 6 / 84. RY*( 7)Cl 5 0.60 1.72 0.030 5. BD ( 1) P 1 -Cl 6 / 94. RY*( 7)Cl 6 0.56 1.72 0.029 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 35.67 0.71 0.145 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 35.67 0.71 0.145 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 35.67 0.71 0.145 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 34.19 0.81 0.149 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 3.54 0.81 0.048 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 2.02 7.81 0.119 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 2.02 7.81 0.119 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 2.02 7.81 0.119 11. CR ( 1) F 2 / 40. RY*( 2) P 1 0.98 25.11 0.141 11. CR ( 1) F 2 / 44. RY*( 6) P 1 0.52 24.98 0.102 12. CR ( 1) F 3 / 39. RY*( 1) P 1 0.74 25.11 0.123 13. CR ( 1) F 4 / 39. RY*( 1) P 1 0.74 25.11 0.123 14. CR ( 1)Cl 5 /102. BD*( 1) P 1 -Cl 6 0.56 100.63 0.218 15. CR ( 2)Cl 5 / 43. RY*( 5) P 1 2.68 10.68 0.151 15. CR ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 4.11 10.54 0.192 19. CR ( 1)Cl 6 /101. BD*( 1) P 1 -Cl 5 0.56 100.63 0.218 20. CR ( 2)Cl 6 / 43. RY*( 5) P 1 2.68 10.68 0.151 20. CR ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 4.11 10.54 0.192 24. LP ( 1) F 2 / 40. RY*( 2) P 1 1.54 1.74 0.046 24. LP ( 1) F 2 / 44. RY*( 6) P 1 3.04 1.61 0.063 24. LP ( 1) F 2 / 46. RY*( 8) P 1 0.56 1.59 0.027 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 1.27 1.26 0.038 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 1.27 1.26 0.038 25. LP ( 2) F 2 / 41. RY*( 3) P 1 3.99 1.02 0.057 25. LP ( 2) F 2 / 43. RY*( 5) P 1 0.78 0.80 0.022 25. LP ( 2) F 2 /101. BD*( 1) P 1 -Cl 5 3.05 0.66 0.041 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 3.05 0.66 0.041 26. LP ( 3) F 2 / 39. RY*( 1) P 1 4.65 1.05 0.063 26. LP ( 3) F 2 / 45. RY*( 7) P 1 0.53 0.92 0.020 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 9.06 0.56 0.066 26. LP ( 3) F 2 /100. BD*( 1) P 1 - F 4 9.06 0.56 0.066 27. LP ( 1) F 3 / 39. RY*( 1) P 1 1.15 1.74 0.040 27. LP ( 1) F 3 / 44. RY*( 6) P 1 0.76 1.61 0.031 27. LP ( 1) F 3 / 45. RY*( 7) P 1 2.28 1.61 0.054 27. LP ( 1) F 3 / 46. RY*( 8) P 1 0.56 1.59 0.027 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 1.27 1.26 0.038 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 1.27 1.26 0.038 28. LP ( 2) F 3 / 41. RY*( 3) P 1 1.00 1.02 0.029 28. LP ( 2) F 3 / 42. RY*( 4) P 1 3.00 1.02 0.049 28. LP ( 2) F 3 / 43. RY*( 5) P 1 0.78 0.80 0.022 28. LP ( 2) F 3 /101. BD*( 1) P 1 -Cl 5 3.05 0.66 0.041 28. LP ( 2) F 3 /102. BD*( 1) P 1 -Cl 6 3.05 0.66 0.041 29. LP ( 3) F 3 / 39. RY*( 1) P 1 1.16 1.05 0.032 29. LP ( 3) F 3 / 40. RY*( 2) P 1 3.48 1.05 0.055 29. LP ( 3) F 3 / 98. BD*( 1) P 1 - F 2 9.06 0.56 0.066 29. LP ( 3) F 3 /100. BD*( 1) P 1 - F 4 9.06 0.56 0.066 30. LP ( 1) F 4 / 39. RY*( 1) P 1 1.15 1.74 0.040 30. LP ( 1) F 4 / 44. RY*( 6) P 1 0.76 1.61 0.031 30. LP ( 1) F 4 / 45. RY*( 7) P 1 2.28 1.61 0.054 30. LP ( 1) F 4 / 46. RY*( 8) P 1 0.56 1.59 0.027 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 1.27 1.26 0.038 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 1.27 1.26 0.038 31. LP ( 2) F 4 / 41. RY*( 3) P 1 1.00 1.02 0.029 31. LP ( 2) F 4 / 42. RY*( 4) P 1 3.00 1.02 0.049 31. LP ( 2) F 4 / 43. RY*( 5) P 1 0.78 0.80 0.022 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 3.05 0.66 0.041 31. LP ( 2) F 4 /102. BD*( 1) P 1 -Cl 6 3.05 0.66 0.041 32. LP ( 3) F 4 / 39. RY*( 1) P 1 1.16 1.05 0.032 32. LP ( 3) F 4 / 40. RY*( 2) P 1 3.48 1.05 0.055 32. LP ( 3) F 4 / 98. BD*( 1) P 1 - F 2 9.06 0.56 0.066 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 9.06 0.56 0.066 33. LP ( 1)Cl 5 / 43. RY*( 5) P 1 5.38 1.28 0.074 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 0.76 1.04 0.027 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 0.76 1.04 0.027 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.76 1.04 0.027 33. LP ( 1)Cl 5 /102. BD*( 1) P 1 -Cl 6 8.07 1.14 0.088 34. LP ( 2)Cl 5 / 42. RY*( 4) P 1 2.60 0.90 0.044 34. LP ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 4.76 0.45 0.043 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 4.76 0.45 0.043 35. LP ( 3)Cl 5 / 41. RY*( 3) P 1 2.60 0.90 0.044 35. LP ( 3)Cl 5 / 98. BD*( 1) P 1 - F 2 6.35 0.45 0.050 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 1.59 0.45 0.025 35. LP ( 3)Cl 5 /100. BD*( 1) P 1 - F 4 1.59 0.45 0.025 36. LP ( 1)Cl 6 / 43. RY*( 5) P 1 5.38 1.28 0.074 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.76 1.04 0.027 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 0.76 1.04 0.027 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 0.76 1.04 0.027 36. LP ( 1)Cl 6 /101. BD*( 1) P 1 -Cl 5 8.07 1.14 0.088 37. LP ( 2)Cl 6 / 42. RY*( 4) P 1 2.60 0.90 0.044 37. LP ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 4.76 0.45 0.043 37. LP ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 4.76 0.45 0.043 38. LP ( 3)Cl 6 / 41. RY*( 3) P 1 2.60 0.90 0.044 38. LP ( 3)Cl 6 / 98. BD*( 1) P 1 - F 2 6.35 0.45 0.050 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 1.59 0.45 0.025 38. LP ( 3)Cl 6 /100. BD*( 1) P 1 - F 4 1.59 0.45 0.025 98. BD*( 1) P 1 - F 2 / 40. RY*( 2) P 1 10.77 0.48 0.181 98. BD*( 1) P 1 - F 2 / 44. RY*( 6) P 1 1.78 0.35 0.067 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 1.52 0.33 0.060 98. BD*( 1) P 1 - F 2 / 48. RY*( 1) F 2 1.26 1.50 0.117 98. BD*( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 43.17 0.09 0.138 98. BD*( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 43.17 0.09 0.138 99. BD*( 1) P 1 - F 3 / 39. RY*( 1) P 1 8.08 0.48 0.157 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 2.69 0.48 0.090 99. BD*( 1) P 1 - F 3 / 45. RY*( 7) P 1 1.33 0.35 0.058 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 1.52 0.33 0.060 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 1.26 1.50 0.117 99. BD*( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 43.17 0.09 0.138 99. BD*( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 43.17 0.09 0.138 100. BD*( 1) P 1 - F 4 / 39. RY*( 1) P 1 8.08 0.48 0.157 100. BD*( 1) P 1 - F 4 / 40. RY*( 2) P 1 2.69 0.48 0.090 100. BD*( 1) P 1 - F 4 / 45. RY*( 7) P 1 1.33 0.35 0.058 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 1.52 0.33 0.060 100. BD*( 1) P 1 - F 4 / 68. RY*( 1) F 4 1.26 1.50 0.117 100. BD*( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 43.17 0.09 0.138 100. BD*( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 43.17 0.09 0.138 101. BD*( 1) P 1 -Cl 5 / 46. RY*( 8) P 1 0.98 0.23 0.055 101. BD*( 1) P 1 -Cl 5 / 80. RY*( 3)Cl 5 2.26 0.49 0.121 101. BD*( 1) P 1 -Cl 5 / 83. RY*( 6)Cl 5 4.03 0.30 0.127 101. BD*( 1) P 1 -Cl 5 / 84. RY*( 7)Cl 5 1.63 0.91 0.140 102. BD*( 1) P 1 -Cl 6 / 46. RY*( 8) P 1 0.98 0.23 0.055 102. BD*( 1) P 1 -Cl 6 / 90. RY*( 3)Cl 6 2.26 0.49 0.121 102. BD*( 1) P 1 -Cl 6 / 93. RY*( 6)Cl 6 4.03 0.30 0.127 102. BD*( 1) P 1 -Cl 6 / 94. RY*( 7)Cl 6 1.63 0.91 0.140 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.95395 -0.90155 101(g),102(g) 2. BD ( 1) P 1 - F 3 1.95395 -0.90155 101(g),102(g) 3. BD ( 1) P 1 - F 4 1.95395 -0.90155 101(g),102(g) 4. BD ( 1) P 1 -Cl 5 1.85267 -0.61881 98(g),99(g),100(g),102(g) 101(g),46(g),43(g),94(v) 84(g) 5. BD ( 1) P 1 -Cl 6 1.85267 -0.61881 98(g),99(g),100(g),101(g) 102(g),46(g),43(g),84(v) 94(g) 6. CR ( 1) P 1 2.00000 -76.41910 7. CR ( 2) P 1 1.99987 -7.71002 98(g),99(g),100(g) 8. CR ( 3) P 1 1.99999 -4.97392 9. CR ( 4) P 1 1.99999 -4.97392 10. CR ( 5) P 1 1.99996 -4.97176 11. CR ( 1) F 2 1.99997 -24.53531 40(v),44(v) 12. CR ( 1) F 3 1.99997 -24.53531 39(v) 13. CR ( 1) F 4 1.99997 -24.53531 39(v) 14. CR ( 1)Cl 5 2.00000 -100.43931 102(v) 15. CR ( 2)Cl 5 1.99977 -10.34736 102(v),43(v),98(v),99(v) 100(v) 16. CR ( 3)Cl 5 1.99999 -7.23951 17. CR ( 4)Cl 5 1.99999 -7.23951 18. CR ( 5)Cl 5 1.99992 -7.24796 19. CR ( 1)Cl 6 2.00000 -100.43931 101(v) 20. CR ( 2)Cl 6 1.99977 -10.34736 101(v),43(v),98(v),99(v) 100(v) 21. CR ( 3)Cl 6 1.99999 -7.23951 22. CR ( 4)Cl 6 1.99999 -7.23951 23. CR ( 5)Cl 6 1.99992 -7.24796 24. LP ( 1) F 2 1.98584 -1.16224 44(v),40(v),99(v),100(v) 46(v) 25. LP ( 2) F 2 1.97262 -0.47034 41(v),101(v),102(v),43(v) 26. LP ( 3) F 2 1.91136 -0.46870 99(v),100(v),39(v),45(v) 27. LP ( 1) F 3 1.98584 -1.16224 45(v),98(v),100(v),39(v) 44(v),46(v) 28. LP ( 2) F 3 1.97262 -0.47034 101(v),102(v),42(v),41(v) 43(v) 29. LP ( 3) F 3 1.91136 -0.46870 98(v),100(v),40(v),39(v) 30. LP ( 1) F 4 1.98584 -1.16224 45(v),98(v),99(v),39(v) 44(v),46(v) 31. LP ( 2) F 4 1.97262 -0.47034 101(v),102(v),42(v),41(v) 43(v) 32. LP ( 3) F 4 1.91136 -0.46870 98(v),99(v),40(v),39(v) 33. LP ( 1)Cl 5 1.98793 -0.94724 102(v),43(v),98(v),99(v) 100(v) 34. LP ( 2)Cl 5 1.95164 -0.35157 99(v),100(v),42(v) 35. LP ( 3)Cl 5 1.95164 -0.35157 98(v),41(v),99(v),100(v) 36. LP ( 1)Cl 6 1.98793 -0.94724 101(v),43(v),98(v),99(v) 100(v) 37. LP ( 2)Cl 6 1.95164 -0.35157 99(v),100(v),42(v) 38. LP ( 3)Cl 6 1.95164 -0.35157 98(v),41(v),99(v),100(v) 39. RY*( 1) P 1 0.03569 0.57876 40. RY*( 2) P 1 0.03569 0.57876 41. RY*( 3) P 1 0.01777 0.54989 42. RY*( 4) P 1 0.01777 0.54989 43. RY*( 5) P 1 0.01523 0.33146 44. RY*( 6) P 1 0.00551 0.44946 45. RY*( 7) P 1 0.00551 0.44946 46. RY*( 8) P 1 0.00189 0.42286 47. RY*( 9) P 1 0.00000 3.22135 48. RY*( 1) F 2 0.00147 1.59652 49. RY*( 2) F 2 0.00016 2.21158 50. RY*( 3) F 2 0.00008 1.69098 51. RY*( 4) F 2 0.00005 1.74587 52. RY*( 5) F 2 0.00005 3.30662 53. RY*( 6) F 2 0.00002 1.95538 54. RY*( 7) F 2 0.00001 1.77567 55. RY*( 8) F 2 0.00001 1.44756 56. RY*( 9) F 2 0.00000 2.22173 57. RY*( 10) F 2 0.00001 1.58828 58. RY*( 1) F 3 0.00147 1.59652 59. RY*( 2) F 3 0.00016 2.21158 60. RY*( 3) F 3 0.00008 1.69098 61. RY*( 4) F 3 0.00005 1.74587 62. RY*( 5) F 3 0.00005 3.30662 63. RY*( 6) F 3 0.00002 1.95538 64. RY*( 7) F 3 0.00001 1.48567 65. RY*( 8) F 3 0.00001 1.73756 66. RY*( 9) F 3 0.00001 1.68855 67. RY*( 10) F 3 0.00000 2.12146 68. RY*( 1) F 4 0.00147 1.59652 69. RY*( 2) F 4 0.00016 2.21158 70. RY*( 3) F 4 0.00008 1.69098 71. RY*( 4) F 4 0.00005 1.74587 72. RY*( 5) F 4 0.00005 3.30662 73. RY*( 6) F 4 0.00002 1.95538 74. RY*( 7) F 4 0.00001 1.48567 75. RY*( 8) F 4 0.00001 1.73756 76. RY*( 9) F 4 0.00001 1.68855 77. RY*( 10) F 4 0.00000 2.12146 78. RY*( 1)Cl 5 0.00074 0.84853 79. RY*( 2)Cl 5 0.00074 0.84853 80. RY*( 3)Cl 5 0.00055 0.67934 81. RY*( 4)Cl 5 0.00031 0.56587 82. RY*( 5)Cl 5 0.00031 0.56587 83. RY*( 6)Cl 5 0.00022 0.48881 84. RY*( 7)Cl 5 0.00006 1.09647 85. RY*( 8)Cl 5 0.00001 0.77746 86. RY*( 9)Cl 5 0.00001 0.77746 87. RY*( 10)Cl 5 0.00000 4.12589 88. RY*( 1)Cl 6 0.00074 0.84853 89. RY*( 2)Cl 6 0.00074 0.84853 90. RY*( 3)Cl 6 0.00055 0.67934 91. RY*( 4)Cl 6 0.00031 0.56587 92. RY*( 5)Cl 6 0.00031 0.56587 93. RY*( 6)Cl 6 0.00022 0.48881 94. RY*( 7)Cl 6 0.00006 1.09647 95. RY*( 8)Cl 6 0.00001 0.77746 96. RY*( 9)Cl 6 0.00001 0.77746 97. RY*( 10)Cl 6 0.00000 4.12589 98. BD*( 1) P 1 - F 2 0.21842 0.09504 100(g),99(g),101(g),102(g) 40(g),44(g),46(g),48(g) 99. BD*( 1) P 1 - F 3 0.21842 0.09504 100(g),98(g),101(g),102(g) 39(g),40(g),46(g),45(g) 58(g) 100. BD*( 1) P 1 - F 4 0.21842 0.09504 99(g),98(g),101(g),102(g) 39(g),40(g),46(g),45(g) 68(g) 101. BD*( 1) P 1 -Cl 5 0.12006 0.18925 102(g),98(g),99(g),100(g) 83(g),80(g),84(g),46(g) 102. BD*( 1) P 1 -Cl 6 0.12006 0.18925 101(g),98(g),99(g),100(g) 93(g),90(g),94(g),46(g) ------------------------------- Total Lewis 74.95811 ( 98.6291%) Valence non-Lewis 0.89537 ( 1.1781%) Rydberg non-Lewis 0.14652 ( 0.1928%) ------------------------------- 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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 -0.025672548 0.000000000 3 9 -0.022233078 0.012836274 0.000000000 4 9 0.022233078 0.012836274 0.000000000 5 17 0.000000000 0.000000000 0.016240263 6 17 0.000000000 0.000000000 -0.016240263 ------------------------------------------------------------------- Cartesian Forces: Max 0.025672548 RMS 0.011796260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025672548 RMS 0.010435582 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 --- 0.08934 0.08934 0.10168 0.11229 0.11229 Eigenvalues --- 0.25000 0.25000 0.30384 0.30384 0.45828 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-5.96171135D-03 EMin= 8.93377697D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02525532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 -0.02567 0.00000 -0.05530 -0.05530 3.02495 R2 3.08025 -0.02567 0.00000 -0.05530 -0.05530 3.02495 R3 3.08025 -0.02567 0.00000 -0.05530 -0.05530 3.02495 R4 3.85504 0.01624 0.00000 0.05242 0.05242 3.90746 R5 3.85504 0.01624 0.00000 0.05242 0.05242 3.90746 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.025673 0.000450 NO RMS Force 0.010436 0.000300 NO Maximum Displacement 0.055299 0.001800 NO RMS Displacement 0.025255 0.001200 NO Predicted change in Energy=-3.024585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.600737 0.000000 3 9 0 1.386279 -0.800368 0.000000 4 9 0 -1.386279 -0.800368 0.000000 5 17 0 0.000000 0.000000 2.067740 6 17 0 0.000000 0.000000 -2.067740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.600737 0.000000 3 F 1.600737 2.772557 0.000000 4 F 1.600737 2.772557 2.772557 0.000000 5 Cl 2.067740 2.614939 2.614939 2.614939 0.000000 6 Cl 2.067740 2.614939 2.614939 2.614939 4.135480 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.600737 0.000000 3 9 0 1.386279 -0.800368 0.000000 4 9 0 -1.386279 -0.800368 0.000000 5 17 0 0.000000 0.000000 2.067740 6 17 0 0.000000 0.000000 -2.067740 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4605011 1.3583879 1.3583879 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 533.5387377283 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 5.17D-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.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 (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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=17397970. 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) = -1561.34282632 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 -0.011518954 0.000000000 3 9 -0.009975707 0.005759477 0.000000000 4 9 0.009975707 0.005759477 0.000000000 5 17 0.000000000 0.000000000 0.008631790 6 17 0.000000000 0.000000000 -0.008631790 ------------------------------------------------------------------- Cartesian Forces: Max 0.011518954 RMS 0.005512987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011518954 RMS 0.004877074 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= -4.42D-03 DEPred=-3.02D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6336D-01 Trust test= 1.46D+00 RLast= 1.21D-01 DXMaxT set to 3.63D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08934 0.08934 0.10168 0.11229 0.11229 Eigenvalues --- 0.19692 0.25000 0.25000 0.30384 0.37867 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-2.18829948D-05 EMin= 8.93377697D-02 Quartic linear search produced a step of 0.81851. Iteration 1 RMS(Cart)= 0.02115003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.47D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02495 -0.01152 -0.04526 0.00190 -0.04337 2.98159 R2 3.02495 -0.01152 -0.04526 0.00190 -0.04337 2.98159 R3 3.02495 -0.01152 -0.04526 0.00190 -0.04337 2.98159 R4 3.90746 0.00863 0.04291 0.00529 0.04820 3.95566 R5 3.90746 0.00863 0.04291 0.00529 0.04820 3.95566 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.011519 0.000450 NO RMS Force 0.004877 0.000300 NO Maximum Displacement 0.048201 0.001800 NO RMS Displacement 0.021150 0.001200 NO Predicted change in Energy=-1.266018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.577789 0.000000 3 9 0 1.366405 -0.788894 0.000000 4 9 0 -1.366405 -0.788894 0.000000 5 17 0 0.000000 0.000000 2.093247 6 17 0 0.000000 0.000000 -2.093247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.577789 0.000000 3 F 1.577789 2.732810 0.000000 4 F 1.577789 2.732810 2.732810 0.000000 5 Cl 2.093247 2.621279 2.621279 2.621279 0.000000 6 Cl 2.093247 2.621279 2.621279 2.621279 4.186495 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.577789 0.000000 3 9 0 1.366405 -0.788894 0.000000 4 9 0 -1.366405 -0.788894 0.000000 5 17 0 0.000000 0.000000 2.093247 6 17 0 0.000000 0.000000 -2.093247 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5618953 1.3391519 1.3391519 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 533.6702843574 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 4.94D-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.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 (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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=17397970. 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) = -1561.34402512 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.001262046 0.000000000 3 9 0.001092964 -0.000631023 0.000000000 4 9 -0.001092964 -0.000631023 0.000000000 5 17 0.000000000 0.000000000 0.002119127 6 17 0.000000000 0.000000000 -0.002119127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119127 RMS 0.000874315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002119127 RMS 0.000773464 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= -1.20D-03 DEPred=-1.27D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 6.1110D-01 3.0430D-01 Trust test= 9.47D-01 RLast= 1.01D-01 DXMaxT set to 3.63D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08934 0.08934 0.10168 0.11229 0.11229 Eigenvalues --- 0.19105 0.25000 0.25000 0.30384 0.42241 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-4.03504929D-05 EMin= 8.93377697D-02 Quartic linear search produced a step of 0.01690. Iteration 1 RMS(Cart)= 0.00247852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.69D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98159 0.00126 -0.00073 0.00248 0.00175 2.98334 R2 2.98159 0.00126 -0.00073 0.00248 0.00175 2.98334 R3 2.98159 0.00126 -0.00073 0.00248 0.00175 2.98334 R4 3.95566 0.00212 0.00081 0.00731 0.00813 3.96379 R5 3.95566 0.00212 0.00081 0.00731 0.00813 3.96379 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.008127 0.001800 NO RMS Displacement 0.002479 0.001200 NO Predicted change in Energy=-2.057741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.578716 0.000000 3 9 0 1.367208 -0.789358 0.000000 4 9 0 -1.367208 -0.789358 0.000000 5 17 0 0.000000 0.000000 2.097548 6 17 0 0.000000 0.000000 -2.097548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.578716 0.000000 3 F 1.578716 2.734416 0.000000 4 F 1.578716 2.734416 2.734416 0.000000 5 Cl 2.097548 2.625271 2.625271 2.625271 0.000000 6 Cl 2.097548 2.625271 2.625271 2.625271 4.195096 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.578716 0.000000 3 9 0 1.367208 -0.789358 0.000000 4 9 0 -1.367208 -0.789358 0.000000 5 17 0 0.000000 0.000000 2.097548 6 17 0 0.000000 0.000000 -2.097548 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5577143 1.3344003 1.3344003 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 532.9418283476 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 4.95D-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.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') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=17397970. 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) = -1561.34405130 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000331730 0.000000000 3 9 0.000287286 -0.000165865 0.000000000 4 9 -0.000287286 -0.000165865 0.000000000 5 17 0.000000000 0.000000000 0.000592923 6 17 0.000000000 0.000000000 -0.000592923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592923 RMS 0.000239589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592923 RMS 0.000211953 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= -2.62D-05 DEPred=-2.06D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 6.1110D-01 3.5660D-02 Trust test= 1.27D+00 RLast= 1.19D-02 DXMaxT set to 3.63D-01 ITU= 1 1 1 0 Eigenvalues --- 0.08934 0.08934 0.10168 0.11229 0.11229 Eigenvalues --- 0.16271 0.25000 0.25000 0.30384 0.36145 Eigenvalues --- 0.45828 0.45828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.08308917D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38324 -0.38324 Iteration 1 RMS(Cart)= 0.00096379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.21D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98334 0.00033 0.00067 -0.00008 0.00059 2.98393 R2 2.98334 0.00033 0.00067 -0.00008 0.00059 2.98393 R3 2.98334 0.00033 0.00067 -0.00008 0.00059 2.98393 R4 3.96379 0.00059 0.00311 0.00007 0.00319 3.96698 R5 3.96379 0.00059 0.00311 0.00007 0.00319 3.96698 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.003187 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-2.184189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.579029 0.000000 3 9 0 1.367479 -0.789514 0.000000 4 9 0 -1.367479 -0.789514 0.000000 5 17 0 0.000000 0.000000 2.099234 6 17 0 0.000000 0.000000 -2.099234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.579029 0.000000 3 F 1.579029 2.734958 0.000000 4 F 1.579029 2.734958 2.734958 0.000000 5 Cl 2.099234 2.626807 2.626807 2.626807 0.000000 6 Cl 2.099234 2.626807 2.626807 2.626807 4.198468 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.579029 0.000000 3 9 0 1.367479 -0.789514 0.000000 4 9 0 -1.367479 -0.789514 0.000000 5 17 0 0.000000 0.000000 2.099234 6 17 0 0.000000 0.000000 -2.099234 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5563027 1.3325595 1.3325595 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 532.6647150960 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2.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') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=17397970. 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) = -1561.34405351 A.U. after 7 cycles NFock= 7 Conv=0.18D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000002960 0.000000000 3 9 0.000002564 -0.000001480 0.000000000 4 9 -0.000002564 -0.000001480 0.000000000 5 17 0.000000000 0.000000000 0.000008065 6 17 0.000000000 0.000000000 -0.000008065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008065 RMS 0.000002948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008065 RMS 0.000002608 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= -2.21D-06 DEPred=-2.18D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-03 DXNew= 6.1110D-01 1.3866D-02 Trust test= 1.01D+00 RLast= 4.62D-03 DXMaxT set to 3.63D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.08934 0.08934 0.10168 0.11229 0.11229 Eigenvalues --- 0.15979 0.25000 0.25000 0.30384 0.35574 Eigenvalues --- 0.45828 0.45828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07052 -0.09226 0.02174 Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.08D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98393 0.00000 0.00000 0.00000 0.00000 2.98394 R2 2.98393 0.00000 0.00000 0.00000 0.00000 2.98394 R3 2.98393 0.00000 0.00000 0.00000 0.00000 2.98394 R4 3.96698 0.00001 0.00005 0.00000 0.00005 3.96703 R5 3.96698 0.00001 0.00005 0.00000 0.00005 3.96703 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-3.815104D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 -DE/DX = 0.0 ! ! R2 R(1,3) 1.579 -DE/DX = 0.0 ! ! R3 R(1,4) 1.579 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0992 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0992 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(5,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,4) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.579029 0.000000 3 9 0 1.367479 -0.789514 0.000000 4 9 0 -1.367479 -0.789514 0.000000 5 17 0 0.000000 0.000000 2.099234 6 17 0 0.000000 0.000000 -2.099234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.579029 0.000000 3 F 1.579029 2.734958 0.000000 4 F 1.579029 2.734958 2.734958 0.000000 5 Cl 2.099234 2.626807 2.626807 2.626807 0.000000 6 Cl 2.099234 2.626807 2.626807 2.626807 4.198468 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.579029 0.000000 3 9 0 1.367479 -0.789514 0.000000 4 9 0 -1.367479 -0.789514 0.000000 5 17 0 0.000000 0.000000 2.099234 6 17 0 0.000000 0.000000 -2.099234 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5563027 1.3325595 1.3325595 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.55902-101.55902 -77.38359 -24.78415 -24.78415 Alpha occ. eigenvalues -- -24.78414 -9.47905 -9.47902 -7.24204 -7.24203 Alpha occ. eigenvalues -- -7.23308 -7.23308 -7.23308 -7.23308 -6.81961 Alpha occ. eigenvalues -- -4.98498 -4.98498 -4.98084 -1.31088 -1.27823 Alpha occ. eigenvalues -- -1.27823 -0.86600 -0.86084 -0.70350 -0.61052 Alpha occ. eigenvalues -- -0.61052 -0.56466 -0.52380 -0.52380 -0.51680 Alpha occ. eigenvalues -- -0.51680 -0.48705 -0.41817 -0.40335 -0.34702 Alpha occ. eigenvalues -- -0.34702 -0.33759 -0.33759 Alpha virt. eigenvalues -- -0.07701 0.03013 0.03234 0.03234 0.21118 Alpha virt. eigenvalues -- 0.25520 0.29602 0.29602 0.38125 0.42061 Alpha virt. eigenvalues -- 0.42061 0.46234 0.48025 0.48025 0.49943 Alpha virt. eigenvalues -- 0.49943 0.50502 0.65576 0.68198 0.73608 Alpha virt. eigenvalues -- 0.73608 0.84239 0.84239 0.84688 0.84688 Alpha virt. eigenvalues -- 0.88647 0.88647 0.89879 0.89879 1.10122 Alpha virt. eigenvalues -- 1.10122 1.13411 1.13735 1.15604 1.23469 Alpha virt. eigenvalues -- 1.23469 1.24471 1.28196 1.28196 1.47331 Alpha virt. eigenvalues -- 1.63178 1.63178 1.67856 1.74357 1.74357 Alpha virt. eigenvalues -- 1.74795 1.76929 1.76929 1.79577 1.92283 Alpha virt. eigenvalues -- 1.93967 1.96916 1.96916 2.13362 2.13362 Alpha virt. eigenvalues -- 2.60753 2.81816 2.81816 3.38360 4.03785 Alpha virt. eigenvalues -- 4.03785 4.22187 4.28691 4.86040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.367997 0.283333 0.283333 0.283333 0.260393 0.260393 2 F 0.283333 9.080756 -0.003219 -0.003219 -0.050418 -0.050418 3 F 0.283333 -0.003219 9.080756 -0.003219 -0.050418 -0.050418 4 F 0.283333 -0.003219 -0.003219 9.080756 -0.050418 -0.050418 5 Cl 0.260393 -0.050418 -0.050418 -0.050418 17.138885 -0.002640 6 Cl 0.260393 -0.050418 -0.050418 -0.050418 -0.002640 17.138885 Mulliken charges: 1 1 P 1.261218 2 F -0.256816 3 F -0.256816 4 F -0.256816 5 Cl -0.245385 6 Cl -0.245385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.261218 2 F -0.256816 3 F -0.256816 4 F -0.256816 5 Cl -0.245385 6 Cl -0.245385 Electronic spatial extent (au): = 894.9863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2193 YY= -52.2193 ZZ= -56.3297 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3701 YY= 1.3701 ZZ= -2.7403 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7841 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.7841 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3764 YYYY= -153.3764 ZZZZ= -698.5340 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.1255 XXZZ= -148.6030 YYZZ= -148.6030 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.326647150960D+02 E-N=-4.775700191952D+03 KE= 1.555281190266D+03 Symmetry A1 KE= 8.702371873821D+02 Symmetry A2 KE= 5.213441385900D+01 Symmetry B1 KE= 1.758918637962D+02 Symmetry B2 KE= 4.570177252287D+02 ******************************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 -76.30433 2 P 1 S Cor( 2S) 1.99989 -7.82966 3 P 1 S Val( 3S) 0.94787 -0.49699 4 P 1 S Ryd( 4S) 0.00226 0.41262 5 P 1 S Ryd( 5S) 0.00002 3.17465 6 P 1 px Cor( 2p) 1.99999 -4.97774 7 P 1 px Val( 3p) 0.46519 -0.13062 8 P 1 px Ryd( 4p) 0.01187 0.29657 9 P 1 py Cor( 2p) 1.99999 -4.97774 10 P 1 py Val( 3p) 0.46519 -0.13062 11 P 1 py Ryd( 4p) 0.01187 0.29657 12 P 1 pz Cor( 2p) 1.99998 -4.97672 13 P 1 pz Val( 3p) 0.77191 -0.23999 14 P 1 pz Ryd( 4p) 0.01210 0.34211 15 P 1 dxy Ryd( 3d) 0.01927 0.80351 16 P 1 dxz Ryd( 3d) 0.01721 0.55300 17 P 1 dyz Ryd( 3d) 0.01721 0.55300 18 P 1 dx2y2 Ryd( 3d) 0.01927 0.80351 19 P 1 dz2 Ryd( 3d) 0.04625 0.73220 20 F 2 S Cor( 1S) 1.99996 -24.54321 21 F 2 S Val( 2S) 1.90816 -1.39175 22 F 2 S Ryd( 3S) 0.00161 1.37989 23 F 2 S Ryd( 4S) 0.00018 3.81040 24 F 2 px Val( 2p) 1.90607 -0.48616 25 F 2 px Ryd( 3p) 0.00007 1.39587 26 F 2 py Val( 2p) 1.73924 -0.53763 27 F 2 py Ryd( 3p) 0.00036 2.06816 28 F 2 pz Val( 2p) 1.96450 -0.48776 29 F 2 pz Ryd( 3p) 0.00004 1.31316 30 F 2 dxy Ryd( 3d) 0.00234 1.90728 31 F 2 dxz Ryd( 3d) 0.00002 1.75893 32 F 2 dyz Ryd( 3d) 0.00214 1.88564 33 F 2 dx2y2 Ryd( 3d) 0.00241 2.24475 34 F 2 dz2 Ryd( 3d) 0.00099 1.93842 35 F 3 S Cor( 1S) 1.99996 -24.54321 36 F 3 S Val( 2S) 1.90816 -1.39175 37 F 3 S Ryd( 3S) 0.00161 1.37989 38 F 3 S Ryd( 4S) 0.00018 3.81040 39 F 3 px Val( 2p) 1.78095 -0.52476 40 F 3 px Ryd( 3p) 0.00029 1.90008 41 F 3 py Val( 2p) 1.86436 -0.49903 42 F 3 py Ryd( 3p) 0.00014 1.56394 43 F 3 pz Val( 2p) 1.96450 -0.48776 44 F 3 pz Ryd( 3p) 0.00004 1.31316 45 F 3 dxy Ryd( 3d) 0.00239 2.16039 46 F 3 dxz Ryd( 3d) 0.00161 1.85396 47 F 3 dyz Ryd( 3d) 0.00055 1.79061 48 F 3 dx2y2 Ryd( 3d) 0.00236 1.99165 49 F 3 dz2 Ryd( 3d) 0.00099 1.93842 50 F 4 S Cor( 1S) 1.99996 -24.54321 51 F 4 S Val( 2S) 1.90816 -1.39175 52 F 4 S Ryd( 3S) 0.00161 1.37989 53 F 4 S Ryd( 4S) 0.00018 3.81040 54 F 4 px Val( 2p) 1.78095 -0.52476 55 F 4 px Ryd( 3p) 0.00029 1.90008 56 F 4 py Val( 2p) 1.86436 -0.49903 57 F 4 py Ryd( 3p) 0.00014 1.56394 58 F 4 pz Val( 2p) 1.96450 -0.48776 59 F 4 pz Ryd( 3p) 0.00004 1.31316 60 F 4 dxy Ryd( 3d) 0.00239 2.16039 61 F 4 dxz Ryd( 3d) 0.00161 1.85396 62 F 4 dyz Ryd( 3d) 0.00055 1.79061 63 F 4 dx2y2 Ryd( 3d) 0.00236 1.99165 64 F 4 dz2 Ryd( 3d) 0.00099 1.93842 65 Cl 5 S Cor( 1S) 2.00000 -100.48516 66 Cl 5 S Cor( 2S) 1.99982 -10.30274 67 Cl 5 S Val( 3S) 1.91272 -1.01443 68 Cl 5 S Ryd( 4S) 0.00061 0.51894 69 Cl 5 S Ryd( 5S) 0.00001 4.18614 70 Cl 5 px Cor( 2p) 1.99999 -7.23097 71 Cl 5 px Val( 3p) 1.95970 -0.34372 72 Cl 5 px Ryd( 4p) 0.00027 0.49218 73 Cl 5 py Cor( 2p) 1.99999 -7.23097 74 Cl 5 py Val( 3p) 1.95970 -0.34372 75 Cl 5 py Ryd( 4p) 0.00027 0.49218 76 Cl 5 pz Cor( 2p) 1.99994 -7.23927 77 Cl 5 pz Val( 3p) 1.46133 -0.34710 78 Cl 5 pz Ryd( 4p) 0.00033 0.68282 79 Cl 5 dxy Ryd( 3d) 0.00007 0.85242 80 Cl 5 dxz Ryd( 3d) 0.00159 0.86174 81 Cl 5 dyz Ryd( 3d) 0.00159 0.86174 82 Cl 5 dx2y2 Ryd( 3d) 0.00007 0.85242 83 Cl 5 dz2 Ryd( 3d) 0.00620 0.98996 84 Cl 6 S Cor( 1S) 2.00000 -100.48516 85 Cl 6 S Cor( 2S) 1.99982 -10.30274 86 Cl 6 S Val( 3S) 1.91272 -1.01443 87 Cl 6 S Ryd( 4S) 0.00061 0.51894 88 Cl 6 S Ryd( 5S) 0.00001 4.18614 89 Cl 6 px Cor( 2p) 1.99999 -7.23097 90 Cl 6 px Val( 3p) 1.95970 -0.34372 91 Cl 6 px Ryd( 4p) 0.00027 0.49218 92 Cl 6 py Cor( 2p) 1.99999 -7.23097 93 Cl 6 py Val( 3p) 1.95970 -0.34372 94 Cl 6 py Ryd( 4p) 0.00027 0.49218 95 Cl 6 pz Cor( 2p) 1.99994 -7.23927 96 Cl 6 pz Val( 3p) 1.46133 -0.34710 97 Cl 6 pz Ryd( 4p) 0.00033 0.68282 98 Cl 6 dxy Ryd( 3d) 0.00007 0.85242 99 Cl 6 dxz Ryd( 3d) 0.00159 0.86174 100 Cl 6 dyz Ryd( 3d) 0.00159 0.86174 101 Cl 6 dx2y2 Ryd( 3d) 0.00007 0.85242 102 Cl 6 dz2 Ryd( 3d) 0.00620 0.98996 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.19266 9.99985 2.65015 0.15734 12.80734 F 2 -0.52810 1.99996 7.51797 0.01016 9.52810 F 3 -0.52810 1.99996 7.51797 0.01016 9.52810 F 4 -0.52810 1.99996 7.51797 0.01016 9.52810 Cl 5 -0.30418 9.99974 7.29343 0.01101 17.30418 Cl 6 -0.30418 9.99974 7.29343 0.01101 17.30418 ======================================================================= * Total * 0.00000 35.99922 39.79093 0.20985 76.00000 Natural Population -------------------------------------------------------- Core 35.99922 ( 99.9978% of 36) Valence 39.79093 ( 99.4773% of 40) Natural Minimal Basis 75.79015 ( 99.7239% of 76) Natural Rydberg Basis 0.20985 ( 0.2761% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.95)3p( 1.70)3d( 0.12)4p( 0.04) F 2 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.61)3d( 0.01) Cl 5 [core]3S( 1.91)3p( 5.38)3d( 0.01) Cl 6 [core]3S( 1.91)3p( 5.38)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 74.98302 1.01698 18 5 0 15 2 5 0.05 2(2) 1.90 74.98302 1.01698 18 5 0 15 2 5 0.05 3(1) 1.80 74.98302 1.01698 18 5 0 15 0 5 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99922 ( 99.998% of 36) Valence Lewis 38.98380 ( 97.460% of 40) ================== ============================ Total Lewis 74.98302 ( 98.662% of 76) ----------------------------------------------------- Valence non-Lewis 0.87337 ( 1.149% of 76) Rydberg non-Lewis 0.14361 ( 0.189% of 76) ================== ============================ Total non-Lewis 1.01698 ( 1.338% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95540) BD ( 1) P 1 - F 2 ( 16.53%) 0.4066* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 -0.4713 -0.0071 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.8080 -0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1101 0.3334 ( 83.47%) 0.9136* F 2 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 -0.4905 -0.0113 0.0076 0.0000 0.0000 0.8702 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.0231 2. (1.95540) BD ( 1) P 1 - F 3 ( 16.53%) 0.4066* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 0.4713 0.0071 0.0074 0.0000 0.6997 0.0355 0.0000 -0.4040 -0.0205 0.0000 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0551 -0.3334 ( 83.47%) 0.9136* F 3 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 0.4905 0.0113 -0.0076 -0.7537 0.0061 0.4351 -0.0035 0.0000 0.0000 -0.0319 0.0000 0.0000 0.0184 -0.0231 3. (1.95540) BD ( 1) P 1 - F 4 ( 16.53%) 0.4066* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 0.4713 0.0071 0.0074 0.0000 -0.6997 -0.0355 0.0000 -0.4040 -0.0205 0.0000 0.0000 0.0000 0.0954 0.0000 0.0000 0.0551 -0.3334 ( 83.47%) 0.9136* F 4 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 0.4905 0.0113 -0.0076 0.7537 -0.0061 0.4351 -0.0035 0.0000 0.0000 0.0319 0.0000 0.0000 0.0184 -0.0231 4. (1.85619) BD ( 1) P 1 -Cl 5 ( 26.99%) 0.5195* P 1 s( 16.70%)p 2.99( 50.00%)d 1.99( 33.30%) 0.0000 -0.0001 -0.4085 0.0049 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.5771 ( 73.01%) 0.8545*Cl 5 s( 12.93%)p 6.70( 86.62%)d 0.03( 0.45%) 0.0000 0.0000 -0.3594 -0.0117 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0672 5. (1.85619) BD ( 1) P 1 -Cl 6 ( 26.99%) 0.5195* P 1 s( 16.70%)p 2.99( 50.00%)d 1.99( 33.30%) 0.0000 0.0001 0.4085 -0.0049 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 0.5771 ( 73.01%) 0.8545*Cl 6 s( 12.93%)p 6.70( 86.62%)d 0.03( 0.45%) 0.0000 0.0000 0.3594 0.0117 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 -0.0114 0.0000 0.0000 0.0000 0.0000 0.0672 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. (1.99989) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 8. (1.99999) 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. (1.99999) 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. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 1) F 3 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 13. (1.99996) CR ( 1) F 4 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 14. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99982) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 5 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 17. (1.99999) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99994) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99982) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 6 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 22. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99994) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98505) LP ( 1) F 2 s( 75.94%)p 0.32( 24.05%)d 0.00( 0.01%) -0.0001 0.8714 -0.0076 0.0031 0.0000 0.0000 0.4904 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 0.0056 25. (1.96664) LP ( 2) F 2 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 0.0000 0.0000 0.9995 0.0036 0.0000 0.0000 -0.0328 0.0000 0.0000 26. (1.90837) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 27. (1.98505) LP ( 1) F 3 s( 75.94%)p 0.32( 24.05%)d 0.00( 0.01%) -0.0001 0.8714 -0.0076 0.0031 0.4247 -0.0013 -0.2452 0.0007 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0051 0.0056 28. (1.96664) LP ( 2) F 3 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 0.0000 0.0000 0.9995 0.0036 0.0000 -0.0284 0.0164 0.0000 0.0000 29. (1.90837) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0009 0.8655 0.0016 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0300 0.0000 30. (1.98505) LP ( 1) F 4 s( 75.94%)p 0.32( 24.05%)d 0.00( 0.01%) -0.0001 0.8714 -0.0076 0.0031 -0.4247 0.0013 -0.2452 0.0007 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0051 0.0056 31. (1.96664) LP ( 2) 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 0.0000 0.0000 0.9995 0.0036 0.0000 0.0284 0.0164 0.0000 0.0000 32. (1.90837) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0009 0.8655 0.0016 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0300 0.0000 33. (1.99092) LP ( 1)Cl 5 s( 87.06%)p 0.15( 12.94%)d 0.00( 0.01%) 0.0000 -0.0003 0.9330 -0.0036 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.3597 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0076 34. (1.96079) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0233 0.0000 0.0000 0.0000 35. (1.96079) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0012 0.0000 36. (1.99092) LP ( 1)Cl 6 s( 87.06%)p 0.15( 12.94%)d 0.00( 0.01%) 0.0000 -0.0003 0.9330 -0.0036 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.3597 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0076 37. (1.96079) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0233 0.0000 0.0000 0.0000 38. (1.96079) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0233 0.0012 0.0000 39. (0.03696) RY*( 1) P 1 s( 0.00%)p 1.00( 29.59%)d 2.38( 70.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1410 -0.5254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8391 0.0000 0.0000 0.0000 0.0000 40. (0.03696) RY*( 2) P 1 s( 0.00%)p 1.00( 29.59%)d 2.38( 70.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1410 -0.5254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8391 0.0000 41. (0.01721) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 42. (0.01721) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 43. (0.01105) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0652 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00592) RY*( 6) P 1 s( 0.00%)p 1.00( 72.23%)d 0.38( 27.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 0.8494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5270 0.0000 45. (0.00592) RY*( 7) P 1 s( 0.00%)p 1.00( 72.23%)d 0.38( 27.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 0.8494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5270 0.0000 0.0000 0.0000 0.0000 46. (0.00228) RY*( 8) P 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 0.0000 0.0000 -0.0061 0.9999 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 47. (0.00000) RY*( 9) P 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 48. (0.00135) RY*( 1) F 2 s( 85.03%)p 0.15( 12.56%)d 0.03( 2.41%) 0.0000 0.0036 0.9020 0.1913 0.0000 0.0000 0.0016 -0.3544 0.0000 0.0000 0.0000 0.0000 0.0000 0.1425 0.0616 49. (0.00019) RY*( 2) F 2 s( 4.84%)p11.59( 56.11%)d 8.06( 39.04%) 0.0000 0.0044 0.2200 -0.0047 0.0000 0.0000 -0.0135 0.7490 0.0000 0.0000 0.0000 0.0000 0.0000 0.2245 0.5831 50. (0.00010) RY*( 3) F 2 s( 0.00%)p 1.00( 59.25%)d 0.69( 40.75%) 51. (0.00005) RY*( 4) F 2 s( 46.31%)p 0.43( 20.14%)d 0.72( 33.55%) 52. (0.00004) RY*( 5) F 2 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 53. (0.00002) RY*( 6) F 2 s( 59.55%)p 0.19( 11.22%)d 0.49( 29.23%) 54. (0.00002) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 71.80%)d 0.39( 28.20%) 56. (0.00000) RY*( 9) F 2 s( 4.26%)p 0.04( 0.18%)d22.42( 95.56%) 57. (0.00001) RY*(10) F 2 s( 0.00%)p 1.00( 40.87%)d 1.45( 59.13%) 58. (0.00135) RY*( 1) F 3 s( 85.03%)p 0.15( 12.56%)d 0.03( 2.41%) 0.0000 0.0036 0.9020 0.1913 0.0014 -0.3069 -0.0008 0.1772 0.0000 0.0000 0.1234 0.0000 0.0000 -0.0713 0.0616 59. (0.00019) RY*( 2) F 3 s( 4.84%)p11.59( 56.11%)d 8.06( 39.04%) 0.0000 0.0044 0.2200 -0.0047 -0.0117 0.6486 0.0068 -0.3745 0.0000 0.0000 0.1944 0.0000 0.0000 -0.1122 0.5831 60. (0.00010) RY*( 3) F 3 s( 0.00%)p 1.00( 59.25%)d 0.69( 40.75%) 61. (0.00005) RY*( 4) F 3 s( 46.31%)p 0.43( 20.14%)d 0.72( 33.55%) 62. (0.00002) RY*( 5) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 63. (0.00003) RY*( 6) F 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 64. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 65. (0.00002) RY*( 8) F 3 s( 59.55%)p 0.19( 11.22%)d 0.49( 29.23%) 66. (0.00001) RY*( 9) F 3 s( 1.27%)p22.67( 28.76%)d55.16( 69.97%) 67. (0.00001) RY*(10) F 3 s( 2.99%)p 4.10( 12.29%)d28.29( 84.72%) 68. (0.00135) RY*( 1) F 4 s( 85.03%)p 0.15( 12.56%)d 0.03( 2.41%) 0.0000 0.0036 0.9020 0.1913 -0.0014 0.3069 -0.0008 0.1772 0.0000 0.0000 -0.1234 0.0000 0.0000 -0.0713 0.0616 69. (0.00019) RY*( 2) F 4 s( 4.84%)p11.59( 56.11%)d 8.06( 39.04%) 0.0000 0.0044 0.2200 -0.0047 0.0117 -0.6486 0.0068 -0.3745 0.0000 0.0000 -0.1944 0.0000 0.0000 -0.1122 0.5831 70. (0.00010) RY*( 3) F 4 s( 0.00%)p 1.00( 59.25%)d 0.69( 40.75%) 71. (0.00005) RY*( 4) F 4 s( 46.31%)p 0.43( 20.14%)d 0.72( 33.55%) 72. (0.00002) RY*( 5) F 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00003) RY*( 6) F 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 74. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 75. (0.00002) RY*( 8) F 4 s( 59.55%)p 0.19( 11.22%)d 0.49( 29.23%) 76. (0.00001) RY*( 9) F 4 s( 1.27%)p22.67( 28.76%)d55.16( 69.97%) 77. (0.00001) RY*(10) F 4 s( 2.99%)p 4.10( 12.29%)d28.29( 84.72%) 78. (0.00062) RY*( 1)Cl 5 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.4222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2426 0.8732 0.0000 0.0000 0.0000 79. (0.00062) RY*( 2)Cl 5 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.4222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8732 0.2426 0.0000 80. (0.00044) RY*( 3)Cl 5 s( 73.08%)p 0.01( 0.69%)d 0.36( 26.23%) 0.0000 0.0000 0.0078 0.8476 -0.1109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 0.0798 0.0000 0.0000 0.0000 0.0000 -0.5122 81. (0.00021) RY*( 4)Cl 5 s( 6.54%)p 9.86( 64.41%)d 4.45( 29.06%) 0.0000 0.0000 -0.0120 0.2544 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0473 0.8011 0.0000 0.0000 0.0000 0.0000 0.5391 82. (0.00021) RY*( 5)Cl 5 s( 0.00%)p 1.00( 61.81%)d 0.62( 38.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3818 0.4860 0.0000 0.0000 0.0000 83. (0.00021) RY*( 6)Cl 5 s( 0.00%)p 1.00( 61.81%)d 0.62( 38.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 0.4860 -0.3818 0.0000 84. (0.00005) RY*( 7)Cl 5 s( 21.04%)p 1.68( 35.35%)d 2.07( 43.61%) 85. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 86. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 87. (0.00000) RY*(10)Cl 5 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.64%) 88. (0.00062) RY*( 1)Cl 6 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.4222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2426 0.8732 0.0000 0.0000 0.0000 89. (0.00062) RY*( 2)Cl 6 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.4222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8732 -0.2426 0.0000 90. (0.00044) RY*( 3)Cl 6 s( 73.08%)p 0.01( 0.69%)d 0.36( 26.23%) 0.0000 0.0000 0.0078 0.8476 -0.1109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 -0.0798 0.0000 0.0000 0.0000 0.0000 -0.5122 91. (0.00021) RY*( 4)Cl 6 s( 6.54%)p 9.86( 64.41%)d 4.45( 29.06%) 0.0000 0.0000 -0.0120 0.2544 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0473 -0.8011 0.0000 0.0000 0.0000 0.0000 0.5391 92. (0.00021) RY*( 5)Cl 6 s( 0.00%)p 1.00( 61.81%)d 0.62( 38.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3818 -0.4860 0.0000 0.0000 0.0000 93. (0.00021) RY*( 6)Cl 6 s( 0.00%)p 1.00( 61.81%)d 0.62( 38.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4860 -0.3818 0.0000 94. (0.00005) RY*( 7)Cl 6 s( 21.04%)p 1.68( 35.35%)d 2.07( 43.61%) 95. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 96. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 97. (0.00000) RY*(10)Cl 6 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.64%) 98. (0.20620) BD*( 1) P 1 - F 2 ( 83.47%) 0.9136* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 -0.4713 -0.0071 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.8080 -0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1101 0.3334 ( 16.53%) -0.4066* F 2 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 -0.4905 -0.0113 0.0076 0.0000 0.0000 0.8702 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.0231 99. (0.20620) BD*( 1) P 1 - F 3 ( 83.47%) 0.9136* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 0.4713 0.0071 0.0074 0.0000 0.6997 0.0355 0.0000 -0.4040 -0.0205 0.0000 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0551 -0.3334 ( 16.53%) -0.4066* F 3 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 0.4905 0.0113 -0.0076 -0.7537 0.0061 0.4351 -0.0035 0.0000 0.0000 -0.0319 0.0000 0.0000 0.0184 -0.0231 100. (0.20620) BD*( 1) P 1 - F 4 ( 83.47%) 0.9136* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 0.4713 0.0071 0.0074 0.0000 -0.6997 -0.0355 0.0000 -0.4040 -0.0205 0.0000 0.0000 0.0000 0.0954 0.0000 0.0000 0.0551 -0.3334 ( 16.53%) -0.4066* F 4 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 0.4905 0.0113 -0.0076 0.7537 -0.0061 0.4351 -0.0035 0.0000 0.0000 0.0319 0.0000 0.0000 0.0184 -0.0231 101. (0.12738) BD*( 1) P 1 -Cl 5 ( 73.01%) 0.8545* P 1 s( 16.70%)p 2.99( 50.00%)d 1.99( 33.30%) 0.0000 -0.0001 -0.4085 0.0049 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.5771 ( 26.99%) -0.5195*Cl 5 s( 12.93%)p 6.70( 86.62%)d 0.03( 0.45%) 0.0000 0.0000 -0.3594 -0.0117 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0672 102. (0.12738) BD*( 1) P 1 -Cl 6 ( 73.01%) 0.8545* P 1 s( 16.70%)p 2.99( 50.00%)d 1.99( 33.30%) 0.0000 0.0001 0.4085 -0.0049 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 0.5771 ( 26.99%) -0.5195*Cl 6 s( 12.93%)p 6.70( 86.62%)d 0.03( 0.45%) 0.0000 0.0000 0.3594 0.0117 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 -0.0114 0.0000 0.0000 0.0000 0.0000 0.0672 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) F 2 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 0.0 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 90.0 90.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 / 40. RY*( 2) P 1 0.50 1.60 0.025 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 15.57 1.15 0.122 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 15.57 1.15 0.122 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 15.57 1.15 0.122 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 15.57 1.15 0.122 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 15.57 1.15 0.122 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 15.57 1.15 0.122 4. BD ( 1) P 1 -Cl 5 / 91. RY*( 4)Cl 6 0.76 1.10 0.027 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 34.36 0.71 0.142 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 34.36 0.71 0.142 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 34.36 0.71 0.142 4. BD ( 1) P 1 -Cl 5 /101. BD*( 1) P 1 -Cl 5 3.86 0.75 0.048 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 37.39 0.75 0.150 5. BD ( 1) P 1 -Cl 6 / 81. RY*( 4)Cl 5 0.76 1.10 0.027 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 34.36 0.71 0.142 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 34.36 0.71 0.142 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 34.36 0.71 0.142 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 37.39 0.75 0.150 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 3.86 0.75 0.048 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 1.73 7.96 0.111 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 1.73 7.96 0.111 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 1.73 7.96 0.111 11. CR ( 1) F 2 / 40. RY*( 2) P 1 1.03 25.17 0.145 11. CR ( 1) F 2 / 44. RY*( 6) P 1 0.58 24.96 0.107 12. CR ( 1) F 3 / 39. RY*( 1) P 1 0.78 25.17 0.126 13. CR ( 1) F 4 / 39. RY*( 1) P 1 0.78 25.17 0.126 15. CR ( 2)Cl 5 / 43. RY*( 5) P 1 1.94 10.65 0.129 15. CR ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 3.37 10.48 0.173 20. CR ( 2)Cl 6 / 43. RY*( 5) P 1 1.94 10.65 0.129 20. CR ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 3.37 10.48 0.173 24. LP ( 1) F 2 / 40. RY*( 2) P 1 1.43 1.78 0.045 24. LP ( 1) F 2 / 44. RY*( 6) P 1 3.07 1.57 0.062 24. LP ( 1) F 2 / 46. RY*( 8) P 1 0.75 1.57 0.031 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 1.35 1.28 0.039 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 1.35 1.28 0.039 25. LP ( 2) F 2 / 41. RY*( 3) P 1 4.77 1.04 0.063 25. LP ( 2) F 2 / 43. RY*( 5) P 1 0.52 0.83 0.019 25. LP ( 2) F 2 /101. BD*( 1) P 1 -Cl 5 3.88 0.66 0.046 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 3.88 0.66 0.046 26. LP ( 3) F 2 / 39. RY*( 1) P 1 4.94 1.11 0.067 26. LP ( 3) F 2 / 45. RY*( 7) P 1 0.73 0.91 0.024 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 10.01 0.62 0.072 26. LP ( 3) F 2 /100. BD*( 1) P 1 - F 4 10.01 0.62 0.072 27. LP ( 1) F 3 / 39. RY*( 1) P 1 1.08 1.78 0.039 27. LP ( 1) F 3 / 44. RY*( 6) P 1 0.77 1.57 0.031 27. LP ( 1) F 3 / 45. RY*( 7) P 1 2.30 1.57 0.054 27. LP ( 1) F 3 / 46. RY*( 8) P 1 0.75 1.57 0.031 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 1.35 1.28 0.039 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 1.35 1.28 0.039 28. LP ( 2) F 3 / 41. RY*( 3) P 1 1.19 1.04 0.032 28. LP ( 2) F 3 / 42. RY*( 4) P 1 3.58 1.04 0.055 28. LP ( 2) F 3 / 43. RY*( 5) P 1 0.52 0.83 0.019 28. LP ( 2) F 3 /101. BD*( 1) P 1 -Cl 5 3.88 0.66 0.046 28. LP ( 2) F 3 /102. BD*( 1) P 1 -Cl 6 3.88 0.66 0.046 29. LP ( 3) F 3 / 39. RY*( 1) P 1 1.24 1.11 0.034 29. LP ( 3) F 3 / 40. RY*( 2) P 1 3.71 1.11 0.058 29. LP ( 3) F 3 / 44. RY*( 6) P 1 0.55 0.91 0.020 29. LP ( 3) F 3 / 98. BD*( 1) P 1 - F 2 10.01 0.62 0.072 29. LP ( 3) F 3 /100. BD*( 1) P 1 - F 4 10.01 0.62 0.072 30. LP ( 1) F 4 / 39. RY*( 1) P 1 1.08 1.78 0.039 30. LP ( 1) F 4 / 44. RY*( 6) P 1 0.77 1.57 0.031 30. LP ( 1) F 4 / 45. RY*( 7) P 1 2.30 1.57 0.054 30. LP ( 1) F 4 / 46. RY*( 8) P 1 0.75 1.57 0.031 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 1.35 1.28 0.039 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 1.35 1.28 0.039 31. LP ( 2) F 4 / 41. RY*( 3) P 1 1.19 1.04 0.032 31. LP ( 2) F 4 / 42. RY*( 4) P 1 3.58 1.04 0.055 31. LP ( 2) F 4 / 43. RY*( 5) P 1 0.52 0.83 0.019 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 3.88 0.66 0.046 31. LP ( 2) F 4 /102. BD*( 1) P 1 -Cl 6 3.88 0.66 0.046 32. LP ( 3) F 4 / 39. RY*( 1) P 1 1.24 1.11 0.034 32. LP ( 3) F 4 / 40. RY*( 2) P 1 3.71 1.11 0.058 32. LP ( 3) F 4 / 44. RY*( 6) P 1 0.55 0.91 0.020 32. LP ( 3) F 4 / 98. BD*( 1) P 1 - F 2 10.01 0.62 0.072 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 10.01 0.62 0.072 33. LP ( 1)Cl 5 / 43. RY*( 5) P 1 4.04 1.28 0.064 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 0.66 1.07 0.025 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 0.66 1.07 0.025 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.66 1.07 0.025 33. LP ( 1)Cl 5 /102. BD*( 1) P 1 -Cl 6 6.59 1.11 0.079 34. LP ( 2)Cl 5 / 42. RY*( 4) P 1 2.00 0.90 0.038 34. LP ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 3.89 0.48 0.040 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 3.89 0.48 0.040 35. LP ( 3)Cl 5 / 41. RY*( 3) P 1 2.00 0.90 0.038 35. LP ( 3)Cl 5 / 98. BD*( 1) P 1 - F 2 5.19 0.48 0.046 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 1.30 0.48 0.023 35. LP ( 3)Cl 5 /100. BD*( 1) P 1 - F 4 1.30 0.48 0.023 36. LP ( 1)Cl 6 / 43. RY*( 5) P 1 4.04 1.28 0.064 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.66 1.07 0.025 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 0.66 1.07 0.025 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 0.66 1.07 0.025 36. LP ( 1)Cl 6 /101. BD*( 1) P 1 -Cl 5 6.59 1.11 0.079 37. LP ( 2)Cl 6 / 42. RY*( 4) P 1 2.00 0.90 0.038 37. LP ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 3.89 0.48 0.040 37. LP ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 3.89 0.48 0.040 38. LP ( 3)Cl 6 / 41. RY*( 3) P 1 2.00 0.90 0.038 38. LP ( 3)Cl 6 / 98. BD*( 1) P 1 - F 2 5.19 0.48 0.046 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 1.30 0.48 0.023 38. LP ( 3)Cl 6 /100. BD*( 1) P 1 - F 4 1.30 0.48 0.023 98. BD*( 1) P 1 - F 2 / 40. RY*( 2) P 1 13.50 0.49 0.209 98. BD*( 1) P 1 - F 2 / 44. RY*( 6) P 1 1.69 0.29 0.060 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 0.80 0.29 0.042 98. BD*( 1) P 1 - F 2 / 48. RY*( 1) F 2 1.43 1.50 0.128 98. BD*( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 102.94 0.04 0.142 98. BD*( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 102.94 0.04 0.142 99. BD*( 1) P 1 - F 3 / 39. RY*( 1) P 1 10.13 0.49 0.181 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 3.38 0.49 0.104 99. BD*( 1) P 1 - F 3 / 45. RY*( 7) P 1 1.27 0.29 0.052 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 0.80 0.29 0.042 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 1.43 1.50 0.128 99. BD*( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 102.94 0.04 0.142 99. BD*( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 102.94 0.04 0.142 100. BD*( 1) P 1 - F 4 / 39. RY*( 1) P 1 10.13 0.49 0.181 100. BD*( 1) P 1 - F 4 / 40. RY*( 2) P 1 3.38 0.49 0.104 100. BD*( 1) P 1 - F 4 / 45. RY*( 7) P 1 1.27 0.29 0.052 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 0.80 0.29 0.042 100. BD*( 1) P 1 - F 4 / 68. RY*( 1) F 4 1.43 1.50 0.128 100. BD*( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 102.94 0.04 0.142 100. BD*( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 102.94 0.04 0.142 101. BD*( 1) P 1 -Cl 5 / 80. RY*( 3)Cl 5 1.61 0.48 0.098 101. BD*( 1) P 1 -Cl 5 / 81. RY*( 4)Cl 5 5.23 0.35 0.151 101. BD*( 1) P 1 -Cl 5 / 84. RY*( 7)Cl 5 0.84 0.92 0.098 102. BD*( 1) P 1 -Cl 6 / 90. RY*( 3)Cl 6 1.61 0.48 0.098 102. BD*( 1) P 1 -Cl 6 / 91. RY*( 4)Cl 6 5.23 0.35 0.151 102. BD*( 1) P 1 -Cl 6 / 94. RY*( 7)Cl 6 0.84 0.92 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.95540 -0.97584 101(g),102(g) 2. BD ( 1) P 1 - F 3 1.95540 -0.97584 101(g),102(g) 3. BD ( 1) P 1 - F 4 1.95540 -0.97584 101(g),102(g) 4. BD ( 1) P 1 -Cl 5 1.85619 -0.57965 102(g),98(g),99(g),100(g) 101(g),91(v) 5. BD ( 1) P 1 -Cl 6 1.85619 -0.57965 101(g),98(g),99(g),100(g) 102(g),81(v) 6. CR ( 1) P 1 2.00000 -76.30434 7. CR ( 2) P 1 1.99989 -7.82962 98(g),99(g),100(g) 8. CR ( 3) P 1 1.99999 -4.97773 9. CR ( 4) P 1 1.99999 -4.97773 10. CR ( 5) P 1 1.99998 -4.97672 11. CR ( 1) F 2 1.99996 -24.54371 40(v),44(v) 12. CR ( 1) F 3 1.99996 -24.54371 39(v) 13. CR ( 1) F 4 1.99996 -24.54371 39(v) 14. CR ( 1)Cl 5 2.00000 -100.48517 15. CR ( 2)Cl 5 1.99982 -10.30346 102(v),43(v) 16. CR ( 3)Cl 5 1.99999 -7.23099 17. CR ( 4)Cl 5 1.99999 -7.23099 18. CR ( 5)Cl 5 1.99994 -7.23926 19. CR ( 1)Cl 6 2.00000 -100.48517 20. CR ( 2)Cl 6 1.99982 -10.30346 101(v),43(v) 21. CR ( 3)Cl 6 1.99999 -7.23099 22. CR ( 4)Cl 6 1.99999 -7.23099 23. CR ( 5)Cl 6 1.99994 -7.23926 24. LP ( 1) F 2 1.98505 -1.15070 44(v),99(v),100(v),40(v) 46(v) 25. LP ( 2) F 2 1.96664 -0.48955 41(v),101(v),102(v),43(v) 26. LP ( 3) F 2 1.90837 -0.48811 99(v),100(v),39(v),45(v) 27. LP ( 1) F 3 1.98505 -1.15070 45(v),98(v),100(v),39(v) 44(v),46(v) 28. LP ( 2) F 3 1.96664 -0.48955 101(v),102(v),42(v),41(v) 43(v) 29. LP ( 3) F 3 1.90837 -0.48811 98(v),100(v),40(v),39(v) 44(v) 30. LP ( 1) F 4 1.98505 -1.15070 45(v),98(v),99(v),39(v) 44(v),46(v) 31. LP ( 2) F 4 1.96664 -0.48955 101(v),102(v),42(v),41(v) 43(v) 32. LP ( 3) F 4 1.90837 -0.48811 98(v),99(v),40(v),39(v) 44(v) 33. LP ( 1)Cl 5 1.99092 -0.93632 102(v),43(v),98(v),99(v) 100(v) 34. LP ( 2)Cl 5 1.96079 -0.34394 99(v),100(v),42(v) 35. LP ( 3)Cl 5 1.96079 -0.34394 98(v),41(v),99(v),100(v) 36. LP ( 1)Cl 6 1.99092 -0.93632 101(v),43(v),98(v),99(v) 100(v) 37. LP ( 2)Cl 6 1.96079 -0.34394 99(v),100(v),42(v) 38. LP ( 3)Cl 6 1.96079 -0.34394 98(v),41(v),99(v),100(v) 39. RY*( 1) P 1 0.03696 0.62531 40. RY*( 2) P 1 0.03696 0.62531 41. RY*( 3) P 1 0.01721 0.55300 42. RY*( 4) P 1 0.01721 0.55300 43. RY*( 5) P 1 0.01105 0.34224 44. RY*( 6) P 1 0.00592 0.41866 45. RY*( 7) P 1 0.00592 0.41866 46. RY*( 8) P 1 0.00228 0.42090 47. RY*( 9) P 1 0.00000 3.16951 48. RY*( 1) F 2 0.00135 1.62691 49. RY*( 2) F 2 0.00019 2.39786 50. RY*( 3) F 2 0.00010 1.74724 51. RY*( 4) F 2 0.00005 2.86744 52. RY*( 5) F 2 0.00004 1.82328 53. RY*( 6) F 2 0.00002 2.41574 54. RY*( 7) F 2 0.00002 1.75893 55. RY*( 8) F 2 0.00001 1.37731 56. RY*( 9) F 2 0.00000 2.13885 57. RY*( 10) F 2 0.00001 1.55786 58. RY*( 1) F 3 0.00135 1.62691 59. RY*( 2) F 3 0.00019 2.39786 60. RY*( 3) F 3 0.00010 1.74724 61. RY*( 4) F 3 0.00005 2.86744 62. RY*( 5) F 3 0.00002 1.31314 63. RY*( 6) F 3 0.00003 1.85530 64. RY*( 7) F 3 0.00002 1.79109 65. RY*( 8) F 3 0.00002 2.41574 66. RY*( 9) F 3 0.00001 1.73075 67. RY*( 10) F 3 0.00001 1.96595 68. RY*( 1) F 4 0.00135 1.62691 69. RY*( 2) F 4 0.00019 2.39786 70. RY*( 3) F 4 0.00010 1.74724 71. RY*( 4) F 4 0.00005 2.86744 72. RY*( 5) F 4 0.00002 1.31314 73. RY*( 6) F 4 0.00003 1.85530 74. RY*( 7) F 4 0.00002 1.79109 75. RY*( 8) F 4 0.00002 2.41574 76. RY*( 9) F 4 0.00001 1.73075 77. RY*( 10) F 4 0.00001 1.96595 78. RY*( 1)Cl 5 0.00062 0.84506 79. RY*( 2)Cl 5 0.00062 0.84506 80. RY*( 3)Cl 5 0.00044 0.65240 81. RY*( 4)Cl 5 0.00021 0.52135 82. RY*( 5)Cl 5 0.00021 0.58056 83. RY*( 6)Cl 5 0.00021 0.58056 84. RY*( 7)Cl 5 0.00005 1.08925 85. RY*( 8)Cl 5 0.00001 0.78096 86. RY*( 9)Cl 5 0.00001 0.78096 87. RY*( 10)Cl 5 0.00000 4.10978 88. RY*( 1)Cl 6 0.00062 0.84506 89. RY*( 2)Cl 6 0.00062 0.84506 90. RY*( 3)Cl 6 0.00044 0.65240 91. RY*( 4)Cl 6 0.00021 0.52135 92. RY*( 5)Cl 6 0.00021 0.58056 93. RY*( 6)Cl 6 0.00021 0.58056 94. RY*( 7)Cl 6 0.00005 1.08925 95. RY*( 8)Cl 6 0.00001 0.78096 96. RY*( 9)Cl 6 0.00001 0.78096 97. RY*( 10)Cl 6 0.00000 4.10978 98. BD*( 1) P 1 - F 2 0.20620 0.13172 99(g),100(g),101(g),102(g) 40(g),44(g),48(g),46(g) 99. BD*( 1) P 1 - F 3 0.20620 0.13172 100(g),98(g),101(g),102(g) 39(g),40(g),58(g),45(g) 46(g) 100. BD*( 1) P 1 - F 4 0.20620 0.13172 99(g),98(g),101(g),102(g) 39(g),40(g),68(g),45(g) 46(g) 101. BD*( 1) P 1 -Cl 5 0.12738 0.17282 102(g),98(g),99(g),100(g) 81(g),80(g),84(g) 102. BD*( 1) P 1 -Cl 6 0.12738 0.17282 101(g),98(g),99(g),100(g) 91(g),90(g),94(g) ------------------------------- Total Lewis 74.98302 ( 98.6619%) Valence non-Lewis 0.87337 ( 1.1492%) Rydberg non-Lewis 0.14361 ( 0.1890%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-013|FOpt|RB3LYP|6-31G(d,p)|Cl2F3P1|JT38 18|07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=nbo||Title Card Required||0,1|P,0.,0.,0.|F,0.000 0000009,1.5790288417,0.|F,1.3674790897,-0.7895144216,0.|F,-1.367479090 6,-0.7895144201,0.|Cl,0.,0.,2.0992341979|Cl,0.,0.,-2.0992341979||Versi on=EM64W-G09RevD.01|State=1-A1'|HF=-1561.3440535|RMSD=1.787e-009|RMSF= 2.948e-006|Dipole=0.,0.,0.|Quadrupole=1.0186669,1.0186669,-2.0373338,0 .,0.,0.|PG=D03H [O(P1),C3(Cl1.Cl1),3C2(F1)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 10:12:37 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=2,8=2,9=2,10=2,18=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.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0. F,0,0.0000000009,1.5790288417,0. F,0,1.3674790897,-0.7895144216,0. F,0,-1.3674790906,-0.7895144201,0. Cl,0,0.,0.,2.0992341979 Cl,0,0.,0.,-2.0992341979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.579 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.579 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0992 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0992 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 L(5,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(5,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,3) 120.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,4) -120.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.579029 0.000000 3 9 0 1.367479 -0.789514 0.000000 4 9 0 -1.367479 -0.789514 0.000000 5 17 0 0.000000 0.000000 2.099234 6 17 0 0.000000 0.000000 -2.099234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.579029 0.000000 3 F 1.579029 2.734958 0.000000 4 F 1.579029 2.734958 2.734958 0.000000 5 Cl 2.099234 2.626807 2.626807 2.626807 0.000000 6 Cl 2.099234 2.626807 2.626807 2.626807 4.198468 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.579029 0.000000 3 9 0 1.367479 -0.789514 0.000000 4 9 0 -1.367479 -0.789514 0.000000 5 17 0 0.000000 0.000000 2.099234 6 17 0 0.000000 0.000000 -2.099234 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5563027 1.3325595 1.3325595 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 532.6647150960 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jt3818\Desktop\1styearlab\Part4-5\JT3818_PF3Cl2.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') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=17397970. 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) = -1561.34405351 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -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=17349504. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.03D-14 8.33D-09 XBig12= 4.47D+01 4.06D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.03D-14 8.33D-09 XBig12= 4.87D+00 7.17D-01. 12 vectors produced by pass 2 Test12= 2.03D-14 8.33D-09 XBig12= 8.82D-02 9.95D-02. 12 vectors produced by pass 3 Test12= 2.03D-14 8.33D-09 XBig12= 2.90D-03 1.55D-02. 12 vectors produced by pass 4 Test12= 2.03D-14 8.33D-09 XBig12= 1.50D-05 1.20D-03. 12 vectors produced by pass 5 Test12= 2.03D-14 8.33D-09 XBig12= 3.35D-08 4.84D-05. 10 vectors produced by pass 6 Test12= 2.03D-14 8.33D-09 XBig12= 7.24D-11 2.26D-06. 5 vectors produced by pass 7 Test12= 2.03D-14 8.33D-09 XBig12= 1.15D-13 1.35D-07. InvSVY: IOpt=1 It= 1 EMax= 1.26D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 38.55 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') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.55902-101.55902 -77.38359 -24.78415 -24.78415 Alpha occ. eigenvalues -- -24.78414 -9.47905 -9.47902 -7.24204 -7.24203 Alpha occ. eigenvalues -- -7.23308 -7.23308 -7.23308 -7.23308 -6.81961 Alpha occ. eigenvalues -- -4.98498 -4.98498 -4.98084 -1.31088 -1.27823 Alpha occ. eigenvalues -- -1.27823 -0.86600 -0.86084 -0.70350 -0.61052 Alpha occ. eigenvalues -- -0.61052 -0.56466 -0.52380 -0.52380 -0.51680 Alpha occ. eigenvalues -- -0.51680 -0.48705 -0.41817 -0.40335 -0.34702 Alpha occ. eigenvalues -- -0.34702 -0.33759 -0.33759 Alpha virt. eigenvalues -- -0.07701 0.03013 0.03234 0.03234 0.21118 Alpha virt. eigenvalues -- 0.25520 0.29602 0.29602 0.38125 0.42061 Alpha virt. eigenvalues -- 0.42061 0.46234 0.48025 0.48025 0.49943 Alpha virt. eigenvalues -- 0.49943 0.50502 0.65576 0.68198 0.73608 Alpha virt. eigenvalues -- 0.73608 0.84239 0.84239 0.84688 0.84688 Alpha virt. eigenvalues -- 0.88647 0.88647 0.89879 0.89879 1.10122 Alpha virt. eigenvalues -- 1.10122 1.13411 1.13735 1.15604 1.23469 Alpha virt. eigenvalues -- 1.23469 1.24471 1.28196 1.28196 1.47331 Alpha virt. eigenvalues -- 1.63178 1.63178 1.67856 1.74357 1.74357 Alpha virt. eigenvalues -- 1.74795 1.76929 1.76929 1.79577 1.92283 Alpha virt. eigenvalues -- 1.93967 1.96916 1.96916 2.13362 2.13362 Alpha virt. eigenvalues -- 2.60753 2.81816 2.81816 3.38360 4.03785 Alpha virt. eigenvalues -- 4.03785 4.22187 4.28691 4.86040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.367997 0.283333 0.283333 0.283333 0.260393 0.260393 2 F 0.283333 9.080756 -0.003219 -0.003219 -0.050418 -0.050418 3 F 0.283333 -0.003219 9.080756 -0.003219 -0.050418 -0.050418 4 F 0.283333 -0.003219 -0.003219 9.080756 -0.050418 -0.050418 5 Cl 0.260393 -0.050418 -0.050418 -0.050418 17.138885 -0.002640 6 Cl 0.260393 -0.050418 -0.050418 -0.050418 -0.002640 17.138885 Mulliken charges: 1 1 P 1.261218 2 F -0.256816 3 F -0.256816 4 F -0.256816 5 Cl -0.245385 6 Cl -0.245385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.261218 2 F -0.256816 3 F -0.256816 4 F -0.256816 5 Cl -0.245385 6 Cl -0.245385 APT charges: 1 1 P 2.788711 2 F -0.632589 3 F -0.632588 4 F -0.632588 5 Cl -0.445475 6 Cl -0.445475 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.788711 2 F -0.632589 3 F -0.632588 4 F -0.632588 5 Cl -0.445475 6 Cl -0.445475 Electronic spatial extent (au): = 894.9863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2193 YY= -52.2193 ZZ= -56.3297 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3701 YY= 1.3701 ZZ= -2.7403 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7841 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.7841 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3764 YYYY= -153.3764 ZZZZ= -698.5340 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.1255 XXZZ= -148.6030 YYZZ= -148.6030 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.326647150960D+02 E-N=-4.775700192193D+03 KE= 1.555281190346D+03 Symmetry A1 KE= 8.702371873976D+02 Symmetry A2 KE= 5.213441387958D+01 Symmetry B1 KE= 1.758918637765D+02 Symmetry B2 KE= 4.570177252922D+02 Exact polarizability: 28.765 0.000 28.766 0.000 0.000 58.126 Approx polarizability: 42.512 0.000 42.512 0.000 0.000 79.659 ******************************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 -76.30433 2 P 1 S Cor( 2S) 1.99989 -7.82966 3 P 1 S Val( 3S) 0.94787 -0.49699 4 P 1 S Ryd( 4S) 0.00226 0.41262 5 P 1 S Ryd( 5S) 0.00002 3.17465 6 P 1 px Cor( 2p) 1.99999 -4.97774 7 P 1 px Val( 3p) 0.46519 -0.13062 8 P 1 px Ryd( 4p) 0.01187 0.29657 9 P 1 py Cor( 2p) 1.99999 -4.97774 10 P 1 py Val( 3p) 0.46519 -0.13062 11 P 1 py Ryd( 4p) 0.01187 0.29657 12 P 1 pz Cor( 2p) 1.99998 -4.97672 13 P 1 pz Val( 3p) 0.77191 -0.23999 14 P 1 pz Ryd( 4p) 0.01210 0.34211 15 P 1 dxy Ryd( 3d) 0.01927 0.80351 16 P 1 dxz Ryd( 3d) 0.01721 0.55300 17 P 1 dyz Ryd( 3d) 0.01721 0.55300 18 P 1 dx2y2 Ryd( 3d) 0.01927 0.80351 19 P 1 dz2 Ryd( 3d) 0.04625 0.73220 20 F 2 S Cor( 1S) 1.99996 -24.54321 21 F 2 S Val( 2S) 1.90816 -1.39175 22 F 2 S Ryd( 3S) 0.00161 1.37989 23 F 2 S Ryd( 4S) 0.00018 3.81040 24 F 2 px Val( 2p) 1.90607 -0.48616 25 F 2 px Ryd( 3p) 0.00007 1.39587 26 F 2 py Val( 2p) 1.73924 -0.53763 27 F 2 py Ryd( 3p) 0.00036 2.06816 28 F 2 pz Val( 2p) 1.96450 -0.48776 29 F 2 pz Ryd( 3p) 0.00004 1.31316 30 F 2 dxy Ryd( 3d) 0.00234 1.90728 31 F 2 dxz Ryd( 3d) 0.00002 1.75893 32 F 2 dyz Ryd( 3d) 0.00214 1.88564 33 F 2 dx2y2 Ryd( 3d) 0.00241 2.24475 34 F 2 dz2 Ryd( 3d) 0.00099 1.93842 35 F 3 S Cor( 1S) 1.99996 -24.54321 36 F 3 S Val( 2S) 1.90816 -1.39175 37 F 3 S Ryd( 3S) 0.00161 1.37989 38 F 3 S Ryd( 4S) 0.00018 3.81040 39 F 3 px Val( 2p) 1.78095 -0.52476 40 F 3 px Ryd( 3p) 0.00029 1.90008 41 F 3 py Val( 2p) 1.86436 -0.49903 42 F 3 py Ryd( 3p) 0.00014 1.56394 43 F 3 pz Val( 2p) 1.96450 -0.48776 44 F 3 pz Ryd( 3p) 0.00004 1.31316 45 F 3 dxy Ryd( 3d) 0.00239 2.16039 46 F 3 dxz Ryd( 3d) 0.00161 1.85396 47 F 3 dyz Ryd( 3d) 0.00055 1.79061 48 F 3 dx2y2 Ryd( 3d) 0.00236 1.99165 49 F 3 dz2 Ryd( 3d) 0.00099 1.93842 50 F 4 S Cor( 1S) 1.99996 -24.54321 51 F 4 S Val( 2S) 1.90816 -1.39175 52 F 4 S Ryd( 3S) 0.00161 1.37989 53 F 4 S Ryd( 4S) 0.00018 3.81040 54 F 4 px Val( 2p) 1.78095 -0.52476 55 F 4 px Ryd( 3p) 0.00029 1.90008 56 F 4 py Val( 2p) 1.86436 -0.49903 57 F 4 py Ryd( 3p) 0.00014 1.56394 58 F 4 pz Val( 2p) 1.96450 -0.48776 59 F 4 pz Ryd( 3p) 0.00004 1.31316 60 F 4 dxy Ryd( 3d) 0.00239 2.16039 61 F 4 dxz Ryd( 3d) 0.00161 1.85396 62 F 4 dyz Ryd( 3d) 0.00055 1.79061 63 F 4 dx2y2 Ryd( 3d) 0.00236 1.99165 64 F 4 dz2 Ryd( 3d) 0.00099 1.93842 65 Cl 5 S Cor( 1S) 2.00000 -100.48516 66 Cl 5 S Cor( 2S) 1.99982 -10.30274 67 Cl 5 S Val( 3S) 1.91272 -1.01443 68 Cl 5 S Ryd( 4S) 0.00061 0.51894 69 Cl 5 S Ryd( 5S) 0.00001 4.18614 70 Cl 5 px Cor( 2p) 1.99999 -7.23097 71 Cl 5 px Val( 3p) 1.95970 -0.34372 72 Cl 5 px Ryd( 4p) 0.00027 0.49218 73 Cl 5 py Cor( 2p) 1.99999 -7.23097 74 Cl 5 py Val( 3p) 1.95970 -0.34372 75 Cl 5 py Ryd( 4p) 0.00027 0.49218 76 Cl 5 pz Cor( 2p) 1.99994 -7.23927 77 Cl 5 pz Val( 3p) 1.46133 -0.34710 78 Cl 5 pz Ryd( 4p) 0.00033 0.68282 79 Cl 5 dxy Ryd( 3d) 0.00007 0.85242 80 Cl 5 dxz Ryd( 3d) 0.00159 0.86174 81 Cl 5 dyz Ryd( 3d) 0.00159 0.86174 82 Cl 5 dx2y2 Ryd( 3d) 0.00007 0.85242 83 Cl 5 dz2 Ryd( 3d) 0.00620 0.98996 84 Cl 6 S Cor( 1S) 2.00000 -100.48516 85 Cl 6 S Cor( 2S) 1.99982 -10.30274 86 Cl 6 S Val( 3S) 1.91272 -1.01443 87 Cl 6 S Ryd( 4S) 0.00061 0.51894 88 Cl 6 S Ryd( 5S) 0.00001 4.18614 89 Cl 6 px Cor( 2p) 1.99999 -7.23097 90 Cl 6 px Val( 3p) 1.95970 -0.34372 91 Cl 6 px Ryd( 4p) 0.00027 0.49218 92 Cl 6 py Cor( 2p) 1.99999 -7.23097 93 Cl 6 py Val( 3p) 1.95970 -0.34372 94 Cl 6 py Ryd( 4p) 0.00027 0.49218 95 Cl 6 pz Cor( 2p) 1.99994 -7.23927 96 Cl 6 pz Val( 3p) 1.46133 -0.34710 97 Cl 6 pz Ryd( 4p) 0.00033 0.68282 98 Cl 6 dxy Ryd( 3d) 0.00007 0.85242 99 Cl 6 dxz Ryd( 3d) 0.00159 0.86174 100 Cl 6 dyz Ryd( 3d) 0.00159 0.86174 101 Cl 6 dx2y2 Ryd( 3d) 0.00007 0.85242 102 Cl 6 dz2 Ryd( 3d) 0.00620 0.98996 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.19266 9.99985 2.65015 0.15734 12.80734 F 2 -0.52810 1.99996 7.51797 0.01016 9.52810 F 3 -0.52810 1.99996 7.51797 0.01016 9.52810 F 4 -0.52810 1.99996 7.51797 0.01016 9.52810 Cl 5 -0.30418 9.99974 7.29343 0.01101 17.30418 Cl 6 -0.30418 9.99974 7.29343 0.01101 17.30418 ======================================================================= * Total * 0.00000 35.99922 39.79093 0.20985 76.00000 Natural Population -------------------------------------------------------- Core 35.99922 ( 99.9978% of 36) Valence 39.79093 ( 99.4773% of 40) Natural Minimal Basis 75.79015 ( 99.7239% of 76) Natural Rydberg Basis 0.20985 ( 0.2761% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.95)3p( 1.70)3d( 0.12)4p( 0.04) F 2 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 3 [core]2S( 1.91)2p( 5.61)3d( 0.01) F 4 [core]2S( 1.91)2p( 5.61)3d( 0.01) Cl 5 [core]3S( 1.91)3p( 5.38)3d( 0.01) Cl 6 [core]3S( 1.91)3p( 5.38)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 74.98302 1.01698 18 5 0 15 2 5 0.05 2(2) 1.90 74.98302 1.01698 18 5 0 15 2 5 0.05 3(1) 1.80 74.98302 1.01698 18 5 0 15 0 5 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 35.99922 ( 99.998% of 36) Valence Lewis 38.98380 ( 97.460% of 40) ================== ============================ Total Lewis 74.98302 ( 98.662% of 76) ----------------------------------------------------- Valence non-Lewis 0.87337 ( 1.149% of 76) Rydberg non-Lewis 0.14361 ( 0.189% of 76) ================== ============================ Total non-Lewis 1.01698 ( 1.338% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95540) BD ( 1) P 1 - F 2 ( 16.53%) 0.4066* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 -0.4713 -0.0071 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.8080 -0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1101 0.3334 ( 83.47%) 0.9136* F 2 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 -0.4905 -0.0113 0.0076 0.0000 0.0000 0.8702 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.0231 2. (1.95540) BD ( 1) P 1 - F 3 ( 16.53%) 0.4066* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 0.4713 0.0071 0.0074 0.0000 0.6997 0.0355 0.0000 -0.4040 -0.0205 0.0000 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0551 -0.3334 ( 83.47%) 0.9136* F 3 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 0.4905 0.0113 -0.0076 -0.7537 0.0061 0.4351 -0.0035 0.0000 0.0000 -0.0319 0.0000 0.0000 0.0184 -0.0231 3. (1.95540) BD ( 1) P 1 - F 4 ( 16.53%) 0.4066* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 0.4713 0.0071 0.0074 0.0000 -0.6997 -0.0355 0.0000 -0.4040 -0.0205 0.0000 0.0000 0.0000 0.0954 0.0000 0.0000 0.0551 -0.3334 ( 83.47%) 0.9136* F 4 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 0.4905 0.0113 -0.0076 0.7537 -0.0061 0.4351 -0.0035 0.0000 0.0000 0.0319 0.0000 0.0000 0.0184 -0.0231 4. (1.85619) BD ( 1) P 1 -Cl 5 ( 26.99%) 0.5195* P 1 s( 16.70%)p 2.99( 50.00%)d 1.99( 33.30%) 0.0000 -0.0001 -0.4085 0.0049 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.5771 ( 73.01%) 0.8545*Cl 5 s( 12.93%)p 6.70( 86.62%)d 0.03( 0.45%) 0.0000 0.0000 -0.3594 -0.0117 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0672 5. (1.85619) BD ( 1) P 1 -Cl 6 ( 26.99%) 0.5195* P 1 s( 16.70%)p 2.99( 50.00%)d 1.99( 33.30%) 0.0000 0.0001 0.4085 -0.0049 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 0.5771 ( 73.01%) 0.8545*Cl 6 s( 12.93%)p 6.70( 86.62%)d 0.03( 0.45%) 0.0000 0.0000 0.3594 0.0117 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 -0.0114 0.0000 0.0000 0.0000 0.0000 0.0672 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. (1.99989) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 8. (1.99999) 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. (1.99999) 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. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 1) F 3 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 13. (1.99996) CR ( 1) F 4 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 14. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99982) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 5 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 17. (1.99999) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99994) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99982) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 6 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 22. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99994) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98505) LP ( 1) F 2 s( 75.94%)p 0.32( 24.05%)d 0.00( 0.01%) -0.0001 0.8714 -0.0076 0.0031 0.0000 0.0000 0.4904 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 0.0056 25. (1.96664) LP ( 2) F 2 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 0.0000 0.0000 0.9995 0.0036 0.0000 0.0000 -0.0328 0.0000 0.0000 26. (1.90837) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 27. (1.98505) LP ( 1) F 3 s( 75.94%)p 0.32( 24.05%)d 0.00( 0.01%) -0.0001 0.8714 -0.0076 0.0031 0.4247 -0.0013 -0.2452 0.0007 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0051 0.0056 28. (1.96664) LP ( 2) F 3 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 0.0000 0.0000 0.9995 0.0036 0.0000 -0.0284 0.0164 0.0000 0.0000 29. (1.90837) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0009 0.8655 0.0016 0.0000 0.0000 -0.0173 0.0000 0.0000 -0.0300 0.0000 30. (1.98505) LP ( 1) F 4 s( 75.94%)p 0.32( 24.05%)d 0.00( 0.01%) -0.0001 0.8714 -0.0076 0.0031 -0.4247 0.0013 -0.2452 0.0007 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0051 0.0056 31. (1.96664) LP ( 2) 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 0.0000 0.0000 0.9995 0.0036 0.0000 0.0284 0.0164 0.0000 0.0000 32. (1.90837) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0009 0.8655 0.0016 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0300 0.0000 33. (1.99092) LP ( 1)Cl 5 s( 87.06%)p 0.15( 12.94%)d 0.00( 0.01%) 0.0000 -0.0003 0.9330 -0.0036 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.3597 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0076 34. (1.96079) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0233 0.0000 0.0000 0.0000 35. (1.96079) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0012 0.0000 36. (1.99092) LP ( 1)Cl 6 s( 87.06%)p 0.15( 12.94%)d 0.00( 0.01%) 0.0000 -0.0003 0.9330 -0.0036 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.3597 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0076 37. (1.96079) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0233 0.0000 0.0000 0.0000 38. (1.96079) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0233 0.0012 0.0000 39. (0.03696) RY*( 1) P 1 s( 0.00%)p 1.00( 29.59%)d 2.38( 70.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1410 -0.5254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8391 0.0000 0.0000 0.0000 0.0000 40. (0.03696) RY*( 2) P 1 s( 0.00%)p 1.00( 29.59%)d 2.38( 70.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1410 -0.5254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8391 0.0000 41. (0.01721) RY*( 3) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 42. (0.01721) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 43. (0.01105) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0652 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.00592) RY*( 6) P 1 s( 0.00%)p 1.00( 72.23%)d 0.38( 27.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 0.8494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5270 0.0000 45. (0.00592) RY*( 7) P 1 s( 0.00%)p 1.00( 72.23%)d 0.38( 27.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 0.8494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5270 0.0000 0.0000 0.0000 0.0000 46. (0.00228) RY*( 8) P 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 0.0000 0.0000 -0.0061 0.9999 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 47. (0.00000) RY*( 9) P 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 48. (0.00135) RY*( 1) F 2 s( 85.03%)p 0.15( 12.56%)d 0.03( 2.41%) 0.0000 0.0036 0.9020 0.1913 0.0000 0.0000 0.0016 -0.3544 0.0000 0.0000 0.0000 0.0000 0.0000 0.1425 0.0616 49. (0.00019) RY*( 2) F 2 s( 4.84%)p11.59( 56.11%)d 8.06( 39.04%) 0.0000 0.0044 0.2200 -0.0047 0.0000 0.0000 -0.0135 0.7490 0.0000 0.0000 0.0000 0.0000 0.0000 0.2245 0.5831 50. (0.00010) RY*( 3) F 2 s( 0.00%)p 1.00( 59.25%)d 0.69( 40.75%) 51. (0.00005) RY*( 4) F 2 s( 46.31%)p 0.43( 20.14%)d 0.72( 33.55%) 52. (0.00004) RY*( 5) F 2 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 53. (0.00002) RY*( 6) F 2 s( 59.55%)p 0.19( 11.22%)d 0.49( 29.23%) 54. (0.00002) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 71.80%)d 0.39( 28.20%) 56. (0.00000) RY*( 9) F 2 s( 4.26%)p 0.04( 0.18%)d22.42( 95.56%) 57. (0.00001) RY*(10) F 2 s( 0.00%)p 1.00( 40.87%)d 1.45( 59.13%) 58. (0.00135) RY*( 1) F 3 s( 85.03%)p 0.15( 12.56%)d 0.03( 2.41%) 0.0000 0.0036 0.9020 0.1913 0.0014 -0.3069 -0.0008 0.1772 0.0000 0.0000 0.1234 0.0000 0.0000 -0.0713 0.0616 59. (0.00019) RY*( 2) F 3 s( 4.84%)p11.59( 56.11%)d 8.06( 39.04%) 0.0000 0.0044 0.2200 -0.0047 -0.0117 0.6486 0.0068 -0.3745 0.0000 0.0000 0.1944 0.0000 0.0000 -0.1122 0.5831 60. (0.00010) RY*( 3) F 3 s( 0.00%)p 1.00( 59.25%)d 0.69( 40.75%) 61. (0.00005) RY*( 4) F 3 s( 46.31%)p 0.43( 20.14%)d 0.72( 33.55%) 62. (0.00002) RY*( 5) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 63. (0.00003) RY*( 6) F 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 64. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 65. (0.00002) RY*( 8) F 3 s( 59.55%)p 0.19( 11.22%)d 0.49( 29.23%) 66. (0.00001) RY*( 9) F 3 s( 1.27%)p22.67( 28.76%)d55.16( 69.97%) 67. (0.00001) RY*(10) F 3 s( 2.99%)p 4.10( 12.29%)d28.29( 84.72%) 68. (0.00135) RY*( 1) F 4 s( 85.03%)p 0.15( 12.56%)d 0.03( 2.41%) 0.0000 0.0036 0.9020 0.1913 -0.0014 0.3069 -0.0008 0.1772 0.0000 0.0000 -0.1234 0.0000 0.0000 -0.0713 0.0616 69. (0.00019) RY*( 2) F 4 s( 4.84%)p11.59( 56.11%)d 8.06( 39.04%) 0.0000 0.0044 0.2200 -0.0047 0.0117 -0.6486 0.0068 -0.3745 0.0000 0.0000 -0.1944 0.0000 0.0000 -0.1122 0.5831 70. (0.00010) RY*( 3) F 4 s( 0.00%)p 1.00( 59.25%)d 0.69( 40.75%) 71. (0.00005) RY*( 4) F 4 s( 46.31%)p 0.43( 20.14%)d 0.72( 33.55%) 72. (0.00002) RY*( 5) F 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00003) RY*( 6) F 4 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 74. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 75. (0.00002) RY*( 8) F 4 s( 59.55%)p 0.19( 11.22%)d 0.49( 29.23%) 76. (0.00001) RY*( 9) F 4 s( 1.27%)p22.67( 28.76%)d55.16( 69.97%) 77. (0.00001) RY*(10) F 4 s( 2.99%)p 4.10( 12.29%)d28.29( 84.72%) 78. (0.00062) RY*( 1)Cl 5 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.4222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2426 0.8732 0.0000 0.0000 0.0000 79. (0.00062) RY*( 2)Cl 5 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.4222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8732 0.2426 0.0000 80. (0.00044) RY*( 3)Cl 5 s( 73.08%)p 0.01( 0.69%)d 0.36( 26.23%) 0.0000 0.0000 0.0078 0.8476 -0.1109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 0.0798 0.0000 0.0000 0.0000 0.0000 -0.5122 81. (0.00021) RY*( 4)Cl 5 s( 6.54%)p 9.86( 64.41%)d 4.45( 29.06%) 0.0000 0.0000 -0.0120 0.2544 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0473 0.8011 0.0000 0.0000 0.0000 0.0000 0.5391 82. (0.00021) RY*( 5)Cl 5 s( 0.00%)p 1.00( 61.81%)d 0.62( 38.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3818 0.4860 0.0000 0.0000 0.0000 83. (0.00021) RY*( 6)Cl 5 s( 0.00%)p 1.00( 61.81%)d 0.62( 38.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 0.4860 -0.3818 0.0000 84. (0.00005) RY*( 7)Cl 5 s( 21.04%)p 1.68( 35.35%)d 2.07( 43.61%) 85. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 86. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 87. (0.00000) RY*(10)Cl 5 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.64%) 88. (0.00062) RY*( 1)Cl 6 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.4222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2426 0.8732 0.0000 0.0000 0.0000 89. (0.00062) RY*( 2)Cl 6 s( 0.00%)p 1.00( 17.87%)d 4.60( 82.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0217 0.4222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8732 -0.2426 0.0000 90. (0.00044) RY*( 3)Cl 6 s( 73.08%)p 0.01( 0.69%)d 0.36( 26.23%) 0.0000 0.0000 0.0078 0.8476 -0.1109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 -0.0798 0.0000 0.0000 0.0000 0.0000 -0.5122 91. (0.00021) RY*( 4)Cl 6 s( 6.54%)p 9.86( 64.41%)d 4.45( 29.06%) 0.0000 0.0000 -0.0120 0.2544 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0473 -0.8011 0.0000 0.0000 0.0000 0.0000 0.5391 92. (0.00021) RY*( 5)Cl 6 s( 0.00%)p 1.00( 61.81%)d 0.62( 38.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3818 -0.4860 0.0000 0.0000 0.0000 93. (0.00021) RY*( 6)Cl 6 s( 0.00%)p 1.00( 61.81%)d 0.62( 38.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4860 -0.3818 0.0000 94. (0.00005) RY*( 7)Cl 6 s( 21.04%)p 1.68( 35.35%)d 2.07( 43.61%) 95. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 96. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 97. (0.00000) RY*(10)Cl 6 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.64%) 98. (0.20620) BD*( 1) P 1 - F 2 ( 83.47%) 0.9136* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 -0.4713 -0.0071 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.8080 -0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1101 0.3334 ( 16.53%) -0.4066* F 2 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 -0.4905 -0.0113 0.0076 0.0000 0.0000 0.8702 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.0231 99. (0.20620) BD*( 1) P 1 - F 3 ( 83.47%) 0.9136* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 0.4713 0.0071 0.0074 0.0000 0.6997 0.0355 0.0000 -0.4040 -0.0205 0.0000 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0551 -0.3334 ( 16.53%) -0.4066* F 3 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 0.4905 0.0113 -0.0076 -0.7537 0.0061 0.4351 -0.0035 0.0000 0.0000 -0.0319 0.0000 0.0000 0.0184 -0.0231 100. (0.20620) BD*( 1) P 1 - F 4 ( 83.47%) 0.9136* P 1 s( 22.22%)p 2.95( 65.45%)d 0.55( 12.33%) 0.0000 0.0000 0.4713 0.0071 0.0074 0.0000 -0.6997 -0.0355 0.0000 -0.4040 -0.0205 0.0000 0.0000 0.0000 0.0954 0.0000 0.0000 0.0551 -0.3334 ( 16.53%) -0.4066* F 4 s( 24.07%)p 3.15( 75.74%)d 0.01( 0.19%) 0.0000 0.4905 0.0113 -0.0076 0.7537 -0.0061 0.4351 -0.0035 0.0000 0.0000 0.0319 0.0000 0.0000 0.0184 -0.0231 101. (0.12738) BD*( 1) P 1 -Cl 5 ( 73.01%) 0.8545* P 1 s( 16.70%)p 2.99( 50.00%)d 1.99( 33.30%) 0.0000 -0.0001 -0.4085 0.0049 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.5771 ( 26.99%) -0.5195*Cl 5 s( 12.93%)p 6.70( 86.62%)d 0.03( 0.45%) 0.0000 0.0000 -0.3594 -0.0117 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0672 102. (0.12738) BD*( 1) P 1 -Cl 6 ( 73.01%) 0.8545* P 1 s( 16.70%)p 2.99( 50.00%)d 1.99( 33.30%) 0.0000 0.0001 0.4085 -0.0049 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7056 -0.0461 0.0000 0.0000 0.0000 0.0000 0.5771 ( 26.99%) -0.5195*Cl 6 s( 12.93%)p 6.70( 86.62%)d 0.03( 0.45%) 0.0000 0.0000 0.3594 0.0117 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 -0.0114 0.0000 0.0000 0.0000 0.0000 0.0672 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) F 2 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 31. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 90.0 0.0 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 90.0 90.0 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - F 2 / 40. RY*( 2) P 1 0.50 1.60 0.025 1. BD ( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 15.57 1.15 0.122 1. BD ( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 15.57 1.15 0.122 2. BD ( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 15.57 1.15 0.122 2. BD ( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 15.57 1.15 0.122 3. BD ( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 15.57 1.15 0.122 3. BD ( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 15.57 1.15 0.122 4. BD ( 1) P 1 -Cl 5 / 91. RY*( 4)Cl 6 0.76 1.10 0.027 4. BD ( 1) P 1 -Cl 5 / 98. BD*( 1) P 1 - F 2 34.36 0.71 0.142 4. BD ( 1) P 1 -Cl 5 / 99. BD*( 1) P 1 - F 3 34.36 0.71 0.142 4. BD ( 1) P 1 -Cl 5 /100. BD*( 1) P 1 - F 4 34.36 0.71 0.142 4. BD ( 1) P 1 -Cl 5 /101. BD*( 1) P 1 -Cl 5 3.86 0.75 0.048 4. BD ( 1) P 1 -Cl 5 /102. BD*( 1) P 1 -Cl 6 37.39 0.75 0.150 5. BD ( 1) P 1 -Cl 6 / 81. RY*( 4)Cl 5 0.76 1.10 0.027 5. BD ( 1) P 1 -Cl 6 / 98. BD*( 1) P 1 - F 2 34.36 0.71 0.142 5. BD ( 1) P 1 -Cl 6 / 99. BD*( 1) P 1 - F 3 34.36 0.71 0.142 5. BD ( 1) P 1 -Cl 6 /100. BD*( 1) P 1 - F 4 34.36 0.71 0.142 5. BD ( 1) P 1 -Cl 6 /101. BD*( 1) P 1 -Cl 5 37.39 0.75 0.150 5. BD ( 1) P 1 -Cl 6 /102. BD*( 1) P 1 -Cl 6 3.86 0.75 0.048 7. CR ( 2) P 1 / 98. BD*( 1) P 1 - F 2 1.73 7.96 0.111 7. CR ( 2) P 1 / 99. BD*( 1) P 1 - F 3 1.73 7.96 0.111 7. CR ( 2) P 1 /100. BD*( 1) P 1 - F 4 1.73 7.96 0.111 11. CR ( 1) F 2 / 40. RY*( 2) P 1 1.03 25.17 0.145 11. CR ( 1) F 2 / 44. RY*( 6) P 1 0.58 24.96 0.107 12. CR ( 1) F 3 / 39. RY*( 1) P 1 0.78 25.17 0.126 13. CR ( 1) F 4 / 39. RY*( 1) P 1 0.78 25.17 0.126 15. CR ( 2)Cl 5 / 43. RY*( 5) P 1 1.94 10.65 0.129 15. CR ( 2)Cl 5 /102. BD*( 1) P 1 -Cl 6 3.37 10.48 0.173 20. CR ( 2)Cl 6 / 43. RY*( 5) P 1 1.94 10.65 0.129 20. CR ( 2)Cl 6 /101. BD*( 1) P 1 -Cl 5 3.37 10.48 0.173 24. LP ( 1) F 2 / 40. RY*( 2) P 1 1.43 1.78 0.045 24. LP ( 1) F 2 / 44. RY*( 6) P 1 3.07 1.57 0.062 24. LP ( 1) F 2 / 46. RY*( 8) P 1 0.75 1.57 0.031 24. LP ( 1) F 2 / 99. BD*( 1) P 1 - F 3 1.35 1.28 0.039 24. LP ( 1) F 2 /100. BD*( 1) P 1 - F 4 1.35 1.28 0.039 25. LP ( 2) F 2 / 41. RY*( 3) P 1 4.77 1.04 0.063 25. LP ( 2) F 2 / 43. RY*( 5) P 1 0.52 0.83 0.019 25. LP ( 2) F 2 /101. BD*( 1) P 1 -Cl 5 3.88 0.66 0.046 25. LP ( 2) F 2 /102. BD*( 1) P 1 -Cl 6 3.88 0.66 0.046 26. LP ( 3) F 2 / 39. RY*( 1) P 1 4.94 1.11 0.067 26. LP ( 3) F 2 / 45. RY*( 7) P 1 0.73 0.91 0.024 26. LP ( 3) F 2 / 99. BD*( 1) P 1 - F 3 10.01 0.62 0.072 26. LP ( 3) F 2 /100. BD*( 1) P 1 - F 4 10.01 0.62 0.072 27. LP ( 1) F 3 / 39. RY*( 1) P 1 1.08 1.78 0.039 27. LP ( 1) F 3 / 44. RY*( 6) P 1 0.77 1.57 0.031 27. LP ( 1) F 3 / 45. RY*( 7) P 1 2.30 1.57 0.054 27. LP ( 1) F 3 / 46. RY*( 8) P 1 0.75 1.57 0.031 27. LP ( 1) F 3 / 98. BD*( 1) P 1 - F 2 1.35 1.28 0.039 27. LP ( 1) F 3 /100. BD*( 1) P 1 - F 4 1.35 1.28 0.039 28. LP ( 2) F 3 / 41. RY*( 3) P 1 1.19 1.04 0.032 28. LP ( 2) F 3 / 42. RY*( 4) P 1 3.58 1.04 0.055 28. LP ( 2) F 3 / 43. RY*( 5) P 1 0.52 0.83 0.019 28. LP ( 2) F 3 /101. BD*( 1) P 1 -Cl 5 3.88 0.66 0.046 28. LP ( 2) F 3 /102. BD*( 1) P 1 -Cl 6 3.88 0.66 0.046 29. LP ( 3) F 3 / 39. RY*( 1) P 1 1.24 1.11 0.034 29. LP ( 3) F 3 / 40. RY*( 2) P 1 3.71 1.11 0.058 29. LP ( 3) F 3 / 44. RY*( 6) P 1 0.55 0.91 0.020 29. LP ( 3) F 3 / 98. BD*( 1) P 1 - F 2 10.01 0.62 0.072 29. LP ( 3) F 3 /100. BD*( 1) P 1 - F 4 10.01 0.62 0.072 30. LP ( 1) F 4 / 39. RY*( 1) P 1 1.08 1.78 0.039 30. LP ( 1) F 4 / 44. RY*( 6) P 1 0.77 1.57 0.031 30. LP ( 1) F 4 / 45. RY*( 7) P 1 2.30 1.57 0.054 30. LP ( 1) F 4 / 46. RY*( 8) P 1 0.75 1.57 0.031 30. LP ( 1) F 4 / 98. BD*( 1) P 1 - F 2 1.35 1.28 0.039 30. LP ( 1) F 4 / 99. BD*( 1) P 1 - F 3 1.35 1.28 0.039 31. LP ( 2) F 4 / 41. RY*( 3) P 1 1.19 1.04 0.032 31. LP ( 2) F 4 / 42. RY*( 4) P 1 3.58 1.04 0.055 31. LP ( 2) F 4 / 43. RY*( 5) P 1 0.52 0.83 0.019 31. LP ( 2) F 4 /101. BD*( 1) P 1 -Cl 5 3.88 0.66 0.046 31. LP ( 2) F 4 /102. BD*( 1) P 1 -Cl 6 3.88 0.66 0.046 32. LP ( 3) F 4 / 39. RY*( 1) P 1 1.24 1.11 0.034 32. LP ( 3) F 4 / 40. RY*( 2) P 1 3.71 1.11 0.058 32. LP ( 3) F 4 / 44. RY*( 6) P 1 0.55 0.91 0.020 32. LP ( 3) F 4 / 98. BD*( 1) P 1 - F 2 10.01 0.62 0.072 32. LP ( 3) F 4 / 99. BD*( 1) P 1 - F 3 10.01 0.62 0.072 33. LP ( 1)Cl 5 / 43. RY*( 5) P 1 4.04 1.28 0.064 33. LP ( 1)Cl 5 / 98. BD*( 1) P 1 - F 2 0.66 1.07 0.025 33. LP ( 1)Cl 5 / 99. BD*( 1) P 1 - F 3 0.66 1.07 0.025 33. LP ( 1)Cl 5 /100. BD*( 1) P 1 - F 4 0.66 1.07 0.025 33. LP ( 1)Cl 5 /102. BD*( 1) P 1 -Cl 6 6.59 1.11 0.079 34. LP ( 2)Cl 5 / 42. RY*( 4) P 1 2.00 0.90 0.038 34. LP ( 2)Cl 5 / 99. BD*( 1) P 1 - F 3 3.89 0.48 0.040 34. LP ( 2)Cl 5 /100. BD*( 1) P 1 - F 4 3.89 0.48 0.040 35. LP ( 3)Cl 5 / 41. RY*( 3) P 1 2.00 0.90 0.038 35. LP ( 3)Cl 5 / 98. BD*( 1) P 1 - F 2 5.19 0.48 0.046 35. LP ( 3)Cl 5 / 99. BD*( 1) P 1 - F 3 1.30 0.48 0.023 35. LP ( 3)Cl 5 /100. BD*( 1) P 1 - F 4 1.30 0.48 0.023 36. LP ( 1)Cl 6 / 43. RY*( 5) P 1 4.04 1.28 0.064 36. LP ( 1)Cl 6 / 98. BD*( 1) P 1 - F 2 0.66 1.07 0.025 36. LP ( 1)Cl 6 / 99. BD*( 1) P 1 - F 3 0.66 1.07 0.025 36. LP ( 1)Cl 6 /100. BD*( 1) P 1 - F 4 0.66 1.07 0.025 36. LP ( 1)Cl 6 /101. BD*( 1) P 1 -Cl 5 6.59 1.11 0.079 37. LP ( 2)Cl 6 / 42. RY*( 4) P 1 2.00 0.90 0.038 37. LP ( 2)Cl 6 / 99. BD*( 1) P 1 - F 3 3.89 0.48 0.040 37. LP ( 2)Cl 6 /100. BD*( 1) P 1 - F 4 3.89 0.48 0.040 38. LP ( 3)Cl 6 / 41. RY*( 3) P 1 2.00 0.90 0.038 38. LP ( 3)Cl 6 / 98. BD*( 1) P 1 - F 2 5.19 0.48 0.046 38. LP ( 3)Cl 6 / 99. BD*( 1) P 1 - F 3 1.30 0.48 0.023 38. LP ( 3)Cl 6 /100. BD*( 1) P 1 - F 4 1.30 0.48 0.023 98. BD*( 1) P 1 - F 2 / 40. RY*( 2) P 1 13.50 0.49 0.209 98. BD*( 1) P 1 - F 2 / 44. RY*( 6) P 1 1.69 0.29 0.060 98. BD*( 1) P 1 - F 2 / 46. RY*( 8) P 1 0.80 0.29 0.042 98. BD*( 1) P 1 - F 2 / 48. RY*( 1) F 2 1.43 1.50 0.128 98. BD*( 1) P 1 - F 2 /101. BD*( 1) P 1 -Cl 5 102.94 0.04 0.142 98. BD*( 1) P 1 - F 2 /102. BD*( 1) P 1 -Cl 6 102.94 0.04 0.142 99. BD*( 1) P 1 - F 3 / 39. RY*( 1) P 1 10.13 0.49 0.181 99. BD*( 1) P 1 - F 3 / 40. RY*( 2) P 1 3.38 0.49 0.104 99. BD*( 1) P 1 - F 3 / 45. RY*( 7) P 1 1.27 0.29 0.052 99. BD*( 1) P 1 - F 3 / 46. RY*( 8) P 1 0.80 0.29 0.042 99. BD*( 1) P 1 - F 3 / 58. RY*( 1) F 3 1.43 1.50 0.128 99. BD*( 1) P 1 - F 3 /101. BD*( 1) P 1 -Cl 5 102.94 0.04 0.142 99. BD*( 1) P 1 - F 3 /102. BD*( 1) P 1 -Cl 6 102.94 0.04 0.142 100. BD*( 1) P 1 - F 4 / 39. RY*( 1) P 1 10.13 0.49 0.181 100. BD*( 1) P 1 - F 4 / 40. RY*( 2) P 1 3.38 0.49 0.104 100. BD*( 1) P 1 - F 4 / 45. RY*( 7) P 1 1.27 0.29 0.052 100. BD*( 1) P 1 - F 4 / 46. RY*( 8) P 1 0.80 0.29 0.042 100. BD*( 1) P 1 - F 4 / 68. RY*( 1) F 4 1.43 1.50 0.128 100. BD*( 1) P 1 - F 4 /101. BD*( 1) P 1 -Cl 5 102.94 0.04 0.142 100. BD*( 1) P 1 - F 4 /102. BD*( 1) P 1 -Cl 6 102.94 0.04 0.142 101. BD*( 1) P 1 -Cl 5 / 80. RY*( 3)Cl 5 1.61 0.48 0.098 101. BD*( 1) P 1 -Cl 5 / 81. RY*( 4)Cl 5 5.23 0.35 0.151 101. BD*( 1) P 1 -Cl 5 / 84. RY*( 7)Cl 5 0.84 0.92 0.098 102. BD*( 1) P 1 -Cl 6 / 90. RY*( 3)Cl 6 1.61 0.48 0.098 102. BD*( 1) P 1 -Cl 6 / 91. RY*( 4)Cl 6 5.23 0.35 0.151 102. BD*( 1) P 1 -Cl 6 / 94. RY*( 7)Cl 6 0.84 0.92 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3PCl2) 1. BD ( 1) P 1 - F 2 1.95540 -0.97584 101(g),102(g) 2. BD ( 1) P 1 - F 3 1.95540 -0.97584 101(g),102(g) 3. BD ( 1) P 1 - F 4 1.95540 -0.97584 101(g),102(g) 4. BD ( 1) P 1 -Cl 5 1.85619 -0.57965 102(g),98(g),99(g),100(g) 101(g),91(v) 5. BD ( 1) P 1 -Cl 6 1.85619 -0.57965 101(g),98(g),99(g),100(g) 102(g),81(v) 6. CR ( 1) P 1 2.00000 -76.30434 7. CR ( 2) P 1 1.99989 -7.82962 98(g),99(g),100(g) 8. CR ( 3) P 1 1.99999 -4.97773 9. CR ( 4) P 1 1.99999 -4.97773 10. CR ( 5) P 1 1.99998 -4.97672 11. CR ( 1) F 2 1.99996 -24.54371 40(v),44(v) 12. CR ( 1) F 3 1.99996 -24.54371 39(v) 13. CR ( 1) F 4 1.99996 -24.54371 39(v) 14. CR ( 1)Cl 5 2.00000 -100.48517 15. CR ( 2)Cl 5 1.99982 -10.30346 102(v),43(v) 16. CR ( 3)Cl 5 1.99999 -7.23099 17. CR ( 4)Cl 5 1.99999 -7.23099 18. CR ( 5)Cl 5 1.99994 -7.23926 19. CR ( 1)Cl 6 2.00000 -100.48517 20. CR ( 2)Cl 6 1.99982 -10.30346 101(v),43(v) 21. CR ( 3)Cl 6 1.99999 -7.23099 22. CR ( 4)Cl 6 1.99999 -7.23099 23. CR ( 5)Cl 6 1.99994 -7.23926 24. LP ( 1) F 2 1.98505 -1.15070 44(v),99(v),100(v),40(v) 46(v) 25. LP ( 2) F 2 1.96664 -0.48955 41(v),101(v),102(v),43(v) 26. LP ( 3) F 2 1.90837 -0.48811 99(v),100(v),39(v),45(v) 27. LP ( 1) F 3 1.98505 -1.15070 45(v),98(v),100(v),39(v) 44(v),46(v) 28. LP ( 2) F 3 1.96664 -0.48955 101(v),102(v),42(v),41(v) 43(v) 29. LP ( 3) F 3 1.90837 -0.48811 98(v),100(v),40(v),39(v) 44(v) 30. LP ( 1) F 4 1.98505 -1.15070 45(v),98(v),99(v),39(v) 44(v),46(v) 31. LP ( 2) F 4 1.96664 -0.48955 101(v),102(v),42(v),41(v) 43(v) 32. LP ( 3) F 4 1.90837 -0.48811 98(v),99(v),40(v),39(v) 44(v) 33. LP ( 1)Cl 5 1.99092 -0.93632 102(v),43(v),98(v),99(v) 100(v) 34. LP ( 2)Cl 5 1.96079 -0.34394 99(v),100(v),42(v) 35. LP ( 3)Cl 5 1.96079 -0.34394 98(v),41(v),99(v),100(v) 36. LP ( 1)Cl 6 1.99092 -0.93632 101(v),43(v),98(v),99(v) 100(v) 37. LP ( 2)Cl 6 1.96079 -0.34394 99(v),100(v),42(v) 38. LP ( 3)Cl 6 1.96079 -0.34394 98(v),41(v),99(v),100(v) 39. RY*( 1) P 1 0.03696 0.62531 40. RY*( 2) P 1 0.03696 0.62531 41. RY*( 3) P 1 0.01721 0.55300 42. RY*( 4) P 1 0.01721 0.55300 43. RY*( 5) P 1 0.01105 0.34224 44. RY*( 6) P 1 0.00592 0.41866 45. RY*( 7) P 1 0.00592 0.41866 46. RY*( 8) P 1 0.00228 0.42090 47. RY*( 9) P 1 0.00000 3.16951 48. RY*( 1) F 2 0.00135 1.62691 49. RY*( 2) F 2 0.00019 2.39786 50. RY*( 3) F 2 0.00010 1.74724 51. RY*( 4) F 2 0.00005 2.86744 52. RY*( 5) F 2 0.00004 1.82328 53. RY*( 6) F 2 0.00002 2.41574 54. RY*( 7) F 2 0.00002 1.75893 55. RY*( 8) F 2 0.00001 1.37731 56. RY*( 9) F 2 0.00000 2.13885 57. RY*( 10) F 2 0.00001 1.55786 58. RY*( 1) F 3 0.00135 1.62691 59. RY*( 2) F 3 0.00019 2.39786 60. RY*( 3) F 3 0.00010 1.74724 61. RY*( 4) F 3 0.00005 2.86744 62. RY*( 5) F 3 0.00002 1.31314 63. RY*( 6) F 3 0.00003 1.85530 64. RY*( 7) F 3 0.00002 1.79109 65. RY*( 8) F 3 0.00002 2.41574 66. RY*( 9) F 3 0.00001 1.73075 67. RY*( 10) F 3 0.00001 1.96595 68. RY*( 1) F 4 0.00135 1.62691 69. RY*( 2) F 4 0.00019 2.39786 70. RY*( 3) F 4 0.00010 1.74724 71. RY*( 4) F 4 0.00005 2.86744 72. RY*( 5) F 4 0.00002 1.31314 73. RY*( 6) F 4 0.00003 1.85530 74. RY*( 7) F 4 0.00002 1.79109 75. RY*( 8) F 4 0.00002 2.41574 76. RY*( 9) F 4 0.00001 1.73075 77. RY*( 10) F 4 0.00001 1.96595 78. RY*( 1)Cl 5 0.00062 0.84506 79. RY*( 2)Cl 5 0.00062 0.84506 80. RY*( 3)Cl 5 0.00044 0.65240 81. RY*( 4)Cl 5 0.00021 0.52135 82. RY*( 5)Cl 5 0.00021 0.58056 83. RY*( 6)Cl 5 0.00021 0.58056 84. RY*( 7)Cl 5 0.00005 1.08925 85. RY*( 8)Cl 5 0.00001 0.78096 86. RY*( 9)Cl 5 0.00001 0.78096 87. RY*( 10)Cl 5 0.00000 4.10978 88. RY*( 1)Cl 6 0.00062 0.84506 89. RY*( 2)Cl 6 0.00062 0.84506 90. RY*( 3)Cl 6 0.00044 0.65240 91. RY*( 4)Cl 6 0.00021 0.52135 92. RY*( 5)Cl 6 0.00021 0.58056 93. RY*( 6)Cl 6 0.00021 0.58056 94. RY*( 7)Cl 6 0.00005 1.08925 95. RY*( 8)Cl 6 0.00001 0.78096 96. RY*( 9)Cl 6 0.00001 0.78096 97. RY*( 10)Cl 6 0.00000 4.10978 98. BD*( 1) P 1 - F 2 0.20620 0.13172 99(g),100(g),101(g),102(g) 40(g),44(g),48(g),46(g) 99. BD*( 1) P 1 - F 3 0.20620 0.13172 100(g),98(g),101(g),102(g) 39(g),40(g),58(g),45(g) 46(g) 100. BD*( 1) P 1 - F 4 0.20620 0.13172 99(g),98(g),101(g),102(g) 39(g),40(g),68(g),45(g) 46(g) 101. BD*( 1) P 1 -Cl 5 0.12738 0.17282 102(g),98(g),99(g),100(g) 81(g),80(g),84(g) 102. BD*( 1) P 1 -Cl 6 0.12738 0.17282 101(g),98(g),99(g),100(g) 91(g),90(g),94(g) ------------------------------- Total Lewis 74.98302 ( 98.6619%) Valence non-Lewis 0.87337 ( 1.1492%) Rydberg non-Lewis 0.14361 ( 0.1890%) ------------------------------- 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 --- -6.8687 -6.8537 -6.5622 -0.0066 0.0038 0.0065 Low frequencies --- 116.6886 116.6893 348.4439 Diagonal vibrational polarizability: 8.2247338 8.2253197 53.3270933 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' ?A Frequencies -- 116.6886 116.6893 348.4439 Red. masses -- 23.1661 23.1661 23.2546 Frc consts -- 0.1858 0.1859 1.6635 IR Inten -- 0.0666 0.0666 12.8683 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.10 0.00 0.10 0.00 0.00 0.45 0.00 0.00 2 9 0.00 0.07 0.00 0.70 0.00 0.00 -0.42 0.00 0.00 3 9 0.27 0.54 0.00 0.22 0.27 0.00 0.29 -0.41 0.00 4 9 -0.27 0.54 0.00 0.22 -0.27 0.00 0.29 0.41 0.00 5 17 0.00 -0.36 0.00 -0.36 0.00 0.00 -0.24 0.00 0.00 6 17 0.00 -0.36 0.00 -0.36 0.00 0.00 -0.24 0.00 0.00 4 5 6 ?A ?A E" Frequencies -- 348.4440 352.8630 370.8283 Red. masses -- 23.2546 34.5184 20.7761 Frc consts -- 1.6635 2.5323 1.6833 IR Inten -- 12.8699 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.53 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 3 9 -0.41 -0.18 0.00 -0.08 0.05 0.00 0.00 0.00 0.67 4 9 0.41 -0.18 0.00 0.08 0.05 0.00 0.00 0.00 -0.67 5 17 0.00 -0.24 0.00 0.00 0.00 0.70 0.24 0.00 0.00 6 17 0.00 -0.24 0.00 0.00 0.00 -0.70 -0.24 0.00 0.00 7 8 9 E" A2" A2" Frequencies -- 370.8284 450.7731 588.5484 Red. masses -- 20.7761 24.3312 29.0515 Frc consts -- 1.6833 2.9129 5.9290 IR Inten -- 0.0000 2.0732 682.8687 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.87 2 9 0.00 0.00 0.77 0.00 0.00 0.47 0.00 0.00 -0.25 3 9 0.00 0.00 -0.38 0.00 0.00 0.47 0.00 0.00 -0.25 4 9 0.00 0.00 -0.38 0.00 0.00 0.47 0.00 0.00 -0.25 5 17 0.00 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.18 6 17 0.00 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.18 10 11 12 A1' E' E' Frequencies -- 707.1356 984.6328 984.6359 Red. masses -- 19.1341 23.8162 23.8162 Frc consts -- 5.6372 13.6041 13.6042 IR Inten -- 0.0000 188.8169 188.8102 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.63 0.00 0.63 0.00 0.00 2 9 0.00 0.57 0.00 0.00 -0.63 0.00 -0.05 0.00 0.00 3 9 0.50 -0.29 0.00 0.25 -0.19 0.00 -0.48 0.25 0.00 4 9 -0.50 -0.29 0.00 -0.25 -0.19 0.00 -0.48 -0.25 0.00 5 17 0.00 0.00 0.07 0.00 -0.01 0.00 -0.01 0.00 0.00 6 17 0.00 0.00 -0.07 0.00 -0.01 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 157.90668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 507.476831354.341951354.34195 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17068 0.06395 0.06395 Rotational constants (GHZ): 3.55630 1.33256 1.33256 Zero-point vibrational energy 34335.9 (Joules/Mol) 8.20647 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 167.89 167.89 501.33 501.33 507.69 (Kelvin) 533.54 533.54 648.56 846.79 1017.41 1416.67 1416.67 Zero-point correction= 0.013078 (Hartree/Particle) Thermal correction to Energy= 0.019696 Thermal correction to Enthalpy= 0.020640 Thermal correction to Gibbs Free Energy= -0.017163 Sum of electronic and zero-point Energies= -1561.330976 Sum of electronic and thermal Energies= -1561.324357 Sum of electronic and thermal Enthalpies= -1561.323413 Sum of electronic and thermal Free Energies= -1561.361216 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.359 21.643 79.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.080 Rotational 0.889 2.981 24.762 Vibrational 10.582 15.681 13.722 Vibration 1 0.608 1.936 3.154 Vibration 2 0.608 1.936 3.154 Vibration 3 0.726 1.578 1.173 Vibration 4 0.726 1.578 1.173 Vibration 5 0.729 1.569 1.153 Vibration 6 0.743 1.532 1.076 Vibration 7 0.743 1.532 1.076 Vibration 8 0.810 1.359 0.793 Vibration 9 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.783940D+08 7.894283 18.177258 Total V=0 0.812198D+14 13.909662 32.028180 Vib (Bot) 0.174621D-04 -4.757905 -10.955480 Vib (Bot) 1 0.175263D+01 0.243691 0.561119 Vib (Bot) 2 0.175262D+01 0.243688 0.561112 Vib (Bot) 3 0.530030D+00 -0.275700 -0.634822 Vib (Bot) 4 0.530030D+00 -0.275700 -0.634822 Vib (Bot) 5 0.521891D+00 -0.282421 -0.650297 Vib (Bot) 6 0.490675D+00 -0.309206 -0.711974 Vib (Bot) 7 0.490675D+00 -0.309206 -0.711974 Vib (Bot) 8 0.380191D+00 -0.419999 -0.967083 Vib (Bot) 9 0.256692D+00 -0.590588 -1.359879 Vib (V=0) 0.180915D+02 1.257474 2.895442 Vib (V=0) 1 0.232256D+01 0.365967 0.842669 Vib (V=0) 2 0.232255D+01 0.365965 0.842665 Vib (V=0) 3 0.122865D+01 0.089428 0.205916 Vib (V=0) 4 0.122865D+01 0.089428 0.205916 Vib (V=0) 5 0.122275D+01 0.087338 0.201104 Vib (V=0) 6 0.120054D+01 0.079378 0.182775 Vib (V=0) 7 0.120054D+01 0.079378 0.182775 Vib (V=0) 8 0.112813D+01 0.052358 0.120560 Vib (V=0) 9 0.106204D+01 0.026142 0.060193 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779931D+08 7.892056 18.172130 Rotational 0.575614D+05 4.760132 10.960608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000002956 0.000000000 3 9 0.000002560 -0.000001478 0.000000000 4 9 -0.000002560 -0.000001478 0.000000000 5 17 0.000000000 0.000000000 0.000008070 6 17 0.000000000 0.000000000 -0.000008070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008070 RMS 0.000002948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008070 RMS 0.000002608 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 --- 0.01650 0.01650 0.08092 0.15590 0.15590 Eigenvalues --- 0.16189 0.24089 0.35774 0.35774 0.36592 Eigenvalues --- 0.37193 0.37193 Angle between quadratic step and forces= 18.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.41D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98393 0.00000 0.00000 0.00000 0.00000 2.98394 R2 2.98393 0.00000 0.00000 0.00000 0.00000 2.98394 R3 2.98393 0.00000 0.00000 0.00000 0.00000 2.98394 R4 3.96698 0.00001 0.00000 0.00005 0.00005 3.96702 R5 3.96698 0.00001 0.00000 0.00005 0.00005 3.96702 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-3.841754D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 -DE/DX = 0.0 ! ! R2 R(1,3) 1.579 -DE/DX = 0.0 ! ! R3 R(1,4) 1.579 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0992 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0992 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(5,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,4) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|RB3LYP|6-31G(d,p)|Cl2F3P1|JT38 18|07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||Title Card Required||0,1|P,0.,0.,0.|F,0.0000000009 ,1.5790288417,0.|F,1.3674790897,-0.7895144216,0.|F,-1.3674790906,-0.78 95144201,0.|Cl,0.,0.,2.0992341979|Cl,0.,0.,-2.0992341979||Version=EM64 W-G09RevD.01|State=1-A1'|HF=-1561.3440535|RMSD=6.627e-010|RMSF=2.948e- 006|ZeroPoint=0.0130778|Thermal=0.0196961|Dipole=0.,0.,0.|DipoleDeriv= 2.1073151,0.,0.,0.,2.1073694,0.,0.,0.,4.1514494,-0.2480104,0.,0.,0.,-0 .837991,0.,0.,0.,-0.8117648,-0.6904948,0.2554674,0.,0.2554658,-0.39551 48,0.,0.,0.,-0.8117531,-0.6904948,-0.2554674,0.,-0.2554658,-0.3955148, 0.,0.,0.,-0.8117531,-0.2391587,0.,0.,0.,-0.2391653,0.0000183,0.,-0.000 0135,-0.8581009,-0.2391587,0.,0.,0.,-0.2391653,-0.0000183,0.,0.0000135 ,-0.8581009|Polar=28.7653522,0.,28.7660493,0.,0.,58.1255935|PG=D03H [O (P1),C3(Cl1.Cl1),3C2(F1)]|NImag=0||0.63271490,0.,0.63270785,0.,0.,0.32 577740,-0.04780543,0.,0.,0.01780655,0.,-0.33442456,0.,0.,0.35861833,0. ,0.,-0.05212729,0.,0.,0.08876598,-0.26277290,0.12411229,0.,0.00506043, -0.00108069,0.,0.27341538,0.12411140,-0.11946159,0.,0.00737685,0.00142 534,0.,-0.14757583,0.10300949,0.,0.,-0.05212678,0.,0.,0.00844937,0.,0. ,0.08876598,-0.26277290,-0.12411229,0.,0.00506043,0.00108069,0.,-0.000 39220,-0.00422877,0.,0.27341538,-0.12411140,-0.11946159,0.,-0.00737685 ,0.00142534,0.,0.00422877,0.00687797,0.,0.14757583,0.10300949,0.,0.,-0 .05212678,0.,0.,0.00844937,0.,0.,0.00844937,0.,0.,0.08876598,-0.029678 71,0.,0.,0.00993878,0.,0.,-0.00765665,0.01015874,0.02618971,-0.0076566 5,-0.01015874,-0.02618971,0.03456815,0.,-0.02967867,0.00000039,0.,-0.0 1352199,0.03024141,0.01015862,0.00407377,-0.01512057,-0.01015862,0.004 07377,-0.01512057,0.,0.03456794,0.,-0.00000357,-0.08469878,0.,0.018487 88,-0.02676872,0.01600936,-0.00924279,-0.02676875,-0.01600936,-0.00924 279,-0.02676875,0.,-0.00000098,0.16874608,-0.02967871,0.,0.,0.00993878 ,0.,0.,-0.00765665,0.01015874,-0.02618971,-0.00765665,-0.01015874,0.02 618971,0.00048481,0.,0.,0.03456815,0.,-0.02967867,-0.00000039,0.,-0.01 352199,-0.03024141,0.01015862,0.00407377,0.01512057,-0.01015862,0.0040 7377,0.01512057,0.,0.00048482,-0.00000004,0.,0.03456794,0.,0.00000357, -0.08469878,0.,-0.01848788,-0.02676872,-0.01600936,0.00924279,-0.02676 875,0.01600936,0.00924279,-0.02676875,0.,0.00000004,-0.00374100,0.,0.0 0000098,0.16874608||0.,0.,0.,0.,-0.00000296,0.,-0.00000256,0.00000148, 0.,0.00000256,0.00000148,0.,0.,0.,-0.00000807,0.,0.,0.00000807|||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 10:13:16 2019.