Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\intro to molecular modelling 2\VHP_EXT RA_MOLECULE_POP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------------- VHP_EXTRA_MOLECULE_POP ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37879 0.10635 -0.34935 F -0.70611 -1.06412 -0.34935 Cl -3.13879 0.10635 -0.34935 O -0.75175 1.1974 -0.34935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378789 0.106352 -0.349346 2 9 0 -0.706106 -1.064117 -0.349346 3 17 0 -3.138789 0.106352 -0.349346 4 8 0 -0.751748 1.197402 -0.349346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 F 1.350000 0.000000 3 Cl 1.760000 2.699619 0.000000 4 O 1.258400 2.261980 2.624567 0.000000 Stoichiometry CClFO Framework group CS[SG(CClFO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.473396 0.000000 2 9 0 1.229285 1.031391 0.000000 3 17 0 -0.167843 -1.278583 0.000000 4 8 0 -1.026280 1.201626 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4494803 4.7881867 3.3762393 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 146.2759405657 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 64 RedAO= T EigKep= 7.16D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 ExpMin= 1.43D-01 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. 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) = -673.346018914 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.60455 -24.77887 -19.20036 -10.43574 -9.52136 Alpha occ. eigenvalues -- -7.28589 -7.27568 -7.27438 -1.28755 -1.06946 Alpha occ. eigenvalues -- -0.89941 -0.66120 -0.56181 -0.53005 -0.51746 Alpha occ. eigenvalues -- -0.43890 -0.41106 -0.38001 -0.35521 -0.32334 Alpha virt. eigenvalues -- -0.06433 -0.03266 0.14683 0.23943 0.33492 Alpha virt. eigenvalues -- 0.38652 0.41245 0.41961 0.49449 0.49660 Alpha virt. eigenvalues -- 0.56480 0.79376 0.80041 0.81136 0.81321 Alpha virt. eigenvalues -- 0.81579 0.92577 0.95918 0.97332 1.02773 Alpha virt. eigenvalues -- 1.13474 1.22112 1.26121 1.38192 1.47923 Alpha virt. eigenvalues -- 1.48269 1.67074 1.72301 1.77329 1.78773 Alpha virt. eigenvalues -- 1.81945 1.86033 1.91495 2.09261 2.31023 Alpha virt. eigenvalues -- 2.38060 2.53014 2.73791 2.84848 2.97565 Alpha virt. eigenvalues -- 3.74253 4.01818 4.23912 4.43068 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.60455 -24.77887 -19.20036 -10.43574 -9.52136 1 1 C 1S 0.00000 0.00000 0.00001 0.99306 -0.00018 2 2S 0.00009 0.00027 0.00057 0.04680 0.00010 3 2PX 0.00000 0.00057 -0.00008 0.00119 0.00006 4 2PY -0.00007 0.00036 0.00009 0.00003 0.00042 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00012 -0.00040 -0.00248 -0.00745 0.00215 7 3PX 0.00000 -0.00081 0.00186 0.00039 0.00039 8 3PY -0.00018 -0.00038 -0.00169 0.00367 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 0.00045 -0.00044 -0.00791 -0.00047 11 4YY -0.00008 0.00009 -0.00023 -0.00872 -0.00114 12 4ZZ -0.00001 -0.00003 -0.00001 -0.00922 -0.00018 13 4XY -0.00001 0.00019 0.00034 0.00015 -0.00008 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S -0.00001 0.99298 0.00001 0.00006 -0.00003 17 2S -0.00003 0.01952 0.00008 0.00073 -0.00018 18 2PX 0.00001 -0.00066 0.00002 -0.00014 -0.00001 19 2PY -0.00001 -0.00035 -0.00005 0.00004 0.00012 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00014 0.01554 -0.00018 -0.00238 0.00017 22 3PX -0.00005 0.00031 -0.00012 0.00186 0.00002 23 3PY 0.00006 0.00016 0.00026 0.00027 -0.00045 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00844 -0.00001 -0.00043 -0.00006 26 4YY -0.00006 -0.00813 0.00004 0.00045 -0.00001 27 4ZZ -0.00003 -0.00805 0.00007 0.00068 -0.00024 28 4XY -0.00002 -0.00022 0.00004 -0.00048 0.00013 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 Cl 1S 0.99600 0.00000 0.00000 -0.00001 -0.28466 32 2S 0.01517 0.00002 0.00002 -0.00006 1.02218 33 2PX 0.00001 -0.00001 0.00001 0.00001 0.00112 34 2PY 0.00005 0.00000 0.00000 0.00004 0.00575 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02103 0.00002 0.00007 0.00001 0.07401 37 3PX -0.00001 0.00004 -0.00004 -0.00003 0.00012 38 3PY -0.00004 0.00002 0.00003 -0.00002 0.00114 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4S 0.00150 -0.00031 -0.00056 0.00372 -0.01280 41 4PX -0.00001 0.00003 -0.00024 0.00023 -0.00017 42 4PY -0.00002 -0.00021 -0.00033 0.00225 -0.00140 43 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5XX 0.00757 0.00005 0.00002 -0.00026 -0.01675 45 5YY 0.00756 0.00000 0.00001 -0.00034 -0.01594 46 5ZZ 0.00757 0.00006 0.00007 -0.00025 -0.01669 47 5XY 0.00000 0.00002 -0.00006 -0.00003 0.00011 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S -0.00001 0.00002 0.99283 -0.00013 -0.00006 51 2S -0.00003 0.00015 0.02574 0.00010 -0.00027 52 2PX -0.00002 -0.00001 0.00089 0.00007 0.00009 53 2PY 0.00001 -0.00001 -0.00063 0.00005 0.00012 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00017 -0.00050 0.01251 -0.00086 0.00085 56 3PX 0.00009 -0.00013 0.00104 -0.00115 -0.00007 57 3PY 0.00003 0.00022 -0.00066 -0.00007 -0.00076 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00001 -0.00005 -0.00767 -0.00013 -0.00014 60 4YY -0.00005 0.00002 -0.00782 0.00010 0.00003 61 4ZZ -0.00003 0.00011 -0.00795 0.00015 -0.00029 62 4XY 0.00001 0.00005 -0.00019 0.00001 -0.00013 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.28589 -7.27568 -7.27438 -1.28755 -1.06946 1 1 C 1S -0.00003 0.00000 -0.00001 -0.07219 -0.10195 2 2S 0.00148 0.00000 -0.00009 0.13761 0.21312 3 2PX 0.00007 0.00000 -0.00031 0.09164 -0.18321 4 2PY 0.00053 0.00000 0.00000 0.04899 0.08048 5 2PZ 0.00000 -0.00026 0.00000 0.00000 0.00000 6 3S -0.00151 0.00000 0.00085 0.04031 0.06978 7 3PX 0.00114 0.00000 -0.00119 -0.00140 0.00512 8 3PY 0.00428 0.00000 -0.00039 -0.01647 -0.03225 9 3PZ 0.00000 0.00104 0.00000 0.00000 0.00000 10 4XX -0.00047 0.00000 0.00006 0.01538 0.00200 11 4YY -0.00235 0.00000 0.00000 -0.00751 0.00011 12 4ZZ 0.00026 0.00000 -0.00004 -0.01424 -0.01659 13 4XY -0.00020 0.00000 0.00047 0.01236 -0.02544 14 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00037 0.00000 0.00000 0.00000 16 2 F 1S -0.00002 0.00000 -0.00021 -0.21767 0.04957 17 2S -0.00014 0.00000 -0.00111 0.49249 -0.11386 18 2PX -0.00004 0.00000 0.00006 -0.09167 -0.01787 19 2PY 0.00029 0.00000 0.00017 -0.04412 0.00678 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00023 0.00000 0.00361 0.44559 -0.11366 22 3PX 0.00017 0.00000 -0.00024 -0.04676 -0.01790 23 3PY -0.00136 0.00000 -0.00070 -0.02175 0.00637 24 3PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 25 4XX -0.00004 0.00000 -0.00096 0.02463 0.00347 26 4YY 0.00015 0.00000 -0.00063 0.01182 -0.00374 27 4ZZ -0.00025 0.00000 -0.00089 0.00893 -0.00281 28 4XY 0.00030 0.00000 0.00006 0.00975 0.00084 29 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00000 31 3 Cl 1S 0.00176 0.00000 0.00005 0.00271 0.01037 32 2S -0.00650 0.00000 -0.00019 -0.01234 -0.04603 33 2PX 0.15555 0.00000 0.97884 -0.00204 0.00237 34 2PY 0.97817 0.00000 -0.15560 -0.00630 -0.01646 35 2PZ 0.00000 0.99112 0.00000 0.00000 0.00000 36 3S -0.00032 0.00000 0.00002 0.02007 0.08935 37 3PX 0.00467 0.00000 0.02782 0.00426 -0.00522 38 3PY 0.03019 0.00000 -0.00457 0.01378 0.03796 39 3PZ 0.00000 0.02819 0.00000 0.00000 0.00000 40 4S 0.00251 0.00000 -0.00035 -0.00231 0.00609 41 4PX -0.00118 0.00000 -0.00747 0.00287 -0.00697 42 4PY -0.00669 0.00000 0.00101 -0.00362 -0.00876 43 4PZ 0.00000 -0.00787 0.00000 0.00000 0.00000 44 5XX -0.00024 0.00000 0.00013 -0.00063 -0.00387 45 5YY 0.00174 0.00000 -0.00024 0.00607 0.01271 46 5ZZ -0.00023 0.00000 -0.00002 -0.00163 -0.00338 47 5XY 0.00025 0.00000 0.00044 0.00302 -0.00263 48 5XZ 0.00000 0.00006 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00032 0.00000 0.00000 0.00000 50 4 O 1S -0.00006 0.00000 0.00015 -0.02199 -0.19128 51 2S -0.00034 0.00000 0.00068 0.04819 0.42346 52 2PX 0.00016 0.00000 0.00002 0.02632 0.12305 53 2PY 0.00023 0.00000 -0.00020 -0.01041 -0.09302 54 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 55 3S 0.00091 0.00000 -0.00294 0.04227 0.39087 56 3PX -0.00038 0.00000 -0.00010 0.01512 0.04731 57 3PY -0.00188 0.00000 0.00126 -0.00152 -0.03091 58 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 59 4XX -0.00019 0.00000 0.00064 0.00540 0.00372 60 4YY 0.00022 0.00000 0.00015 -0.00140 -0.00194 61 4ZZ -0.00030 0.00000 0.00053 -0.00066 -0.00592 62 4XY -0.00026 0.00000 0.00004 -0.00283 -0.01120 63 4XZ 0.00000 -0.00010 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.89941 -0.66120 -0.56181 -0.53005 -0.51746 1 1 C 1S -0.04488 0.12095 -0.04945 0.00000 0.05419 2 2S 0.09707 -0.28203 0.11242 0.00000 -0.13925 3 2PX 0.03692 -0.20230 -0.14951 0.00000 0.23945 4 2PY -0.17687 -0.00958 -0.30436 0.00000 -0.10761 5 2PZ 0.00000 0.00000 0.00000 0.29544 0.00000 6 3S 0.08503 -0.22450 0.14488 0.00000 -0.14064 7 3PX 0.00190 -0.02300 -0.01081 0.00000 0.09683 8 3PY -0.04368 0.05596 -0.12387 0.00000 -0.04819 9 3PZ 0.00000 0.00000 0.00000 0.16015 0.00000 10 4XX -0.01046 -0.00254 -0.00699 0.00000 0.01936 11 4YY 0.01651 0.00741 0.00306 0.00000 -0.00763 12 4ZZ -0.00419 0.01281 -0.00127 0.00000 0.00433 13 4XY 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0.01040 16 2 F 1S 1.99324 17 2S 0.96343 18 2PX 0.99055 19 2PY 1.14276 20 2PZ 1.15619 21 3S 0.94151 22 3PX 0.56442 23 3PY 0.66870 24 3PZ 0.70639 25 4XX 0.03027 26 4YY 0.01354 27 4ZZ 0.00980 28 4XY 0.00539 29 4XZ 0.00387 30 4YZ 0.00089 31 3 Cl 1S 1.99866 32 2S 1.98787 33 2PX 1.99266 34 2PY 1.98823 35 2PZ 1.99230 36 3S 1.48653 37 3PX 1.34589 38 3PY 0.94848 39 3PZ 1.29999 40 4S 0.49811 41 4PX 0.58885 42 4PY 0.20906 43 4PZ 0.60041 44 5XX -0.02159 45 5YY 0.01820 46 5ZZ -0.01921 47 5XY 0.00433 48 5XZ 0.00007 49 5YZ 0.00452 50 4 O 1S 1.99278 51 2S 0.92759 52 2PX 0.96233 53 2PY 1.02970 54 2PZ 0.82465 55 3S 1.02161 56 3PX 0.49760 57 3PY 0.56008 58 3PZ 0.53969 59 4XX -0.00207 60 4YY -0.00792 61 4ZZ -0.00820 62 4XY 0.00810 63 4XZ 0.00679 64 4YZ 0.00350 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.532122 0.265288 0.248504 0.483545 2 F 0.265288 9.019885 -0.041241 -0.052989 3 Cl 0.248504 -0.041241 16.790854 -0.074761 4 O 0.483545 -0.052989 -0.074761 8.000446 Mulliken charges: 1 1 C 0.470540 2 F -0.190943 3 Cl 0.076644 4 O -0.356241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.470540 2 F -0.190943 3 Cl 0.076644 4 O -0.356241 Electronic spatial extent (au): = 322.6953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0600 Y= -1.2467 Z= 0.0000 Tot= 1.6365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6132 YY= -28.2635 ZZ= -26.6490 XY= 1.7303 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4380 YY= -0.0882 ZZ= 1.5263 XY= 1.7303 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9286 YYY= -0.9026 ZZZ= 0.0000 XYY= 2.7944 XXY= 0.3254 XXZ= 0.0000 XZZ= 1.8503 YZZ= 3.0328 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.7981 YYYY= -215.2064 ZZZZ= -23.4709 XXXY= -3.8145 XXXZ= 0.0000 YYYX= -0.5014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.3289 XXZZ= -20.6227 YYZZ= -41.4616 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9297 N-N= 1.462759405657D+02 E-N=-1.889317351406D+03 KE= 6.699913663549D+02 Symmetry A' KE= 6.141622007777D+02 Symmetry A" KE= 5.582916557728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.604545 136.907026 2 O -24.778873 37.082889 3 O -19.200363 29.032091 4 O -10.435744 15.894040 5 O -9.521362 21.547831 6 O -7.285887 20.533046 7 O -7.275675 20.554961 8 O -7.274378 20.555339 9 O -1.287547 3.596213 10 O -1.069460 2.749988 11 O -0.899408 2.942123 12 O -0.661203 3.000664 13 O -0.561813 2.466940 14 O -0.530054 2.451723 15 O -0.517465 2.749622 16 O -0.438899 2.992250 17 O -0.411057 2.484496 18 O -0.380007 2.391684 19 O -0.355207 2.423403 20 O -0.323342 2.639354 21 V -0.064332 2.397584 22 V -0.032656 2.982571 23 V 0.146829 2.658044 24 V 0.239427 1.992256 25 V 0.334920 2.325602 26 V 0.386521 2.919677 27 V 0.412445 2.605581 28 V 0.419615 2.638933 29 V 0.494487 2.347320 30 V 0.496603 2.018068 31 V 0.564800 3.090629 32 V 0.793756 2.676576 33 V 0.800412 2.772335 34 V 0.811358 2.640482 35 V 0.813206 2.432661 36 V 0.815787 2.629958 37 V 0.925767 2.733024 38 V 0.959180 3.508282 39 V 0.973323 2.644786 40 V 1.027730 3.406679 41 V 1.134743 3.267573 42 V 1.221119 4.173765 43 V 1.261210 3.667783 44 V 1.381924 2.711863 45 V 1.479233 2.744509 46 V 1.482692 3.228418 47 V 1.670740 3.452436 48 V 1.723015 3.460425 49 V 1.773289 3.098734 50 V 1.787734 2.833091 51 V 1.819450 2.954559 52 V 1.860335 3.361084 53 V 1.914946 3.325900 54 V 2.092609 3.694466 55 V 2.310234 3.635679 56 V 2.380599 4.531127 57 V 2.530144 3.811387 58 V 2.737913 4.578011 59 V 2.848480 5.145804 60 V 2.975646 5.294001 61 V 3.742528 10.441438 62 V 4.018178 11.487156 63 V 4.239116 13.332599 64 V 4.430684 12.199239 Total kinetic energy from orbitals= 6.699913663549D+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: VHP_EXTRA_MOLECULE_POP Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -10.36470 2 C 1 S Val( 2S) 0.86245 -0.35442 3 C 1 S Ryd( 3S) 0.00363 1.34631 4 C 1 S Ryd( 4S) 0.00037 3.04382 5 C 1 px Val( 2p) 0.64376 -0.09347 6 C 1 px Ryd( 3p) 0.02131 0.57216 7 C 1 py Val( 2p) 0.82456 -0.17949 8 C 1 py Ryd( 3p) 0.01241 0.63756 9 C 1 pz Val( 2p) 0.82451 -0.22277 10 C 1 pz Ryd( 3p) 0.00184 0.49982 11 C 1 dxy Ryd( 3d) 0.00313 2.33054 12 C 1 dxz Ryd( 3d) 0.00248 2.05919 13 C 1 dyz Ryd( 3d) 0.00154 1.83598 14 C 1 dx2y2 Ryd( 3d) 0.00509 2.38752 15 C 1 dz2 Ryd( 3d) 0.00077 2.21451 16 F 2 S Cor( 1S) 1.99993 -24.51878 17 F 2 S Val( 2S) 1.85234 -1.33799 18 F 2 S Ryd( 3S) 0.00138 1.77516 19 F 2 S Ryd( 4S) 0.00001 3.69277 20 F 2 px Val( 2p) 1.68971 -0.48272 21 F 2 px Ryd( 3p) 0.00022 1.51259 22 F 2 py Val( 2p) 1.87066 -0.46591 23 F 2 py Ryd( 3p) 0.00066 1.37491 24 F 2 pz Val( 2p) 1.87788 -0.46174 25 F 2 pz Ryd( 3p) 0.00051 1.21096 26 F 2 dxy Ryd( 3d) 0.00141 2.28228 27 F 2 dxz Ryd( 3d) 0.00140 1.92610 28 F 2 dyz Ryd( 3d) 0.00040 1.81169 29 F 2 dx2y2 Ryd( 3d) 0.00120 2.28359 30 F 2 dz2 Ryd( 3d) 0.00029 2.02864 31 Cl 3 S Cor( 1S) 2.00000 -100.07147 32 Cl 3 S Cor( 2S) 1.99969 -10.78823 33 Cl 3 S Val( 3S) 1.87177 -1.02292 34 Cl 3 S Ryd( 4S) 0.00294 0.53778 35 Cl 3 S Ryd( 5S) 0.00002 4.16679 36 Cl 3 px Cor( 2p) 1.99998 -7.27137 37 Cl 3 px Val( 3p) 1.93965 -0.36179 38 Cl 3 px Ryd( 4p) 0.00055 0.44806 39 Cl 3 py Cor( 2p) 1.99990 -7.28078 40 Cl 3 py Val( 3p) 1.26117 -0.33180 41 Cl 3 py Ryd( 4p) 0.00365 0.44116 42 Cl 3 pz Cor( 2p) 1.99999 -7.27240 43 Cl 3 pz Val( 3p) 1.88750 -0.36456 44 Cl 3 pz Ryd( 4p) 0.00101 0.43785 45 Cl 3 dxy Ryd( 3d) 0.00160 1.12290 46 Cl 3 dxz Ryd( 3d) 0.00004 0.81907 47 Cl 3 dyz Ryd( 3d) 0.00192 0.86936 48 Cl 3 dx2y2 Ryd( 3d) 0.00447 1.07710 49 Cl 3 dz2 Ryd( 3d) 0.00140 0.89705 50 O 4 S Cor( 1S) 1.99980 -18.95559 51 O 4 S Val( 2S) 1.74897 -0.96290 52 O 4 S Ryd( 3S) 0.00169 1.61535 53 O 4 S Ryd( 4S) 0.00004 3.39752 54 O 4 px Val( 2p) 1.63931 -0.33092 55 O 4 px Ryd( 3p) 0.00066 1.10151 56 O 4 py Val( 2p) 1.71547 -0.31528 57 O 4 py Ryd( 3p) 0.00107 1.07477 58 O 4 pz Val( 2p) 1.39369 -0.28730 59 O 4 pz Ryd( 3p) 0.00068 0.95195 60 O 4 dxy Ryd( 3d) 0.00486 2.20424 61 O 4 dxz Ryd( 3d) 0.00298 1.78813 62 O 4 dyz Ryd( 3d) 0.00162 1.77661 63 O 4 dx2y2 Ryd( 3d) 0.00498 1.94373 64 O 4 dz2 Ryd( 3d) 0.00137 1.92573 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.79248 1.99967 3.15528 0.05257 5.20752 F 2 -0.29801 1.99993 7.29059 0.00749 9.29801 Cl 3 0.02274 9.99956 6.96009 0.01761 16.97726 O 4 -0.51720 1.99980 6.49745 0.01996 8.51720 ======================================================================= * Total * 0.00000 15.99896 23.90341 0.09763 40.00000 Natural Population -------------------------------------------------------- Core 15.99896 ( 99.9935% of 16) Valence 23.90341 ( 99.5975% of 24) Natural Minimal Basis 39.90237 ( 99.7559% of 40) Natural Rydberg Basis 0.09763 ( 0.2441% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.86)2p( 2.29)3p( 0.04)3d( 0.01) F 2 [core]2S( 1.85)2p( 5.44) Cl 3 [core]3S( 1.87)3p( 5.09)3d( 0.01)4p( 0.01) O 4 [core]2S( 1.75)2p( 4.75)3d( 0.02) 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 39.14932 0.85068 8 5 0 7 4 3 0.15 2(2) 1.90 38.66770 1.33230 8 7 0 5 3 3 0.13 3(3) 1.90 38.66770 1.33230 8 7 0 5 3 3 0.13 4(4) 1.90 38.65953 1.34047 8 5 0 7 4 3 0.15 5(5) 1.90 38.66770 1.33230 8 7 0 5 3 3 0.13 6(6) 1.90 38.66770 1.33230 8 7 0 5 3 3 0.13 7(7) 1.90 38.65953 1.34047 8 5 0 7 4 3 0.15 8(8) 1.90 38.66770 1.33230 8 7 0 5 3 3 0.13 9(9) 1.90 38.66770 1.33230 8 7 0 5 3 3 0.13 10(1) 1.80 39.41752 0.58248 8 4 0 8 0 3 0.15 11(2) 1.80 39.41752 0.58248 8 4 0 8 0 3 0.15 12(1) 1.70 39.41752 0.58248 8 4 0 8 0 3 0.15 13(2) 1.70 39.41752 0.58248 8 4 0 8 0 3 0.15 14(1) 1.60 39.41752 0.58248 8 4 0 8 0 3 0.15 15(2) 1.60 39.41752 0.58248 8 4 0 8 0 3 0.15 16(1) 1.50 39.41752 0.58248 8 4 0 8 0 3 0.15 17(2) 1.50 39.41752 0.58248 8 4 0 8 0 3 0.15 18(1) 1.80 39.41752 0.58248 8 4 0 8 0 3 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99896 ( 99.994% of 16) Valence Lewis 23.41856 ( 97.577% of 24) ================== ============================ Total Lewis 39.41752 ( 98.544% of 40) ----------------------------------------------------- Valence non-Lewis 0.52241 ( 1.306% of 40) Rydberg non-Lewis 0.06006 ( 0.150% of 40) ================== ============================ Total non-Lewis 0.58248 ( 1.456% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99411) BD ( 1) C 1 - F 2 ( 27.46%) 0.5240* C 1 s( 29.66%)p 2.36( 69.96%)d 0.01( 0.38%) 0.0000 0.5445 -0.0051 -0.0112 0.7653 0.0513 0.3326 0.0235 0.0000 0.0000 0.0386 0.0000 0.0000 0.0424 -0.0226 ( 72.54%) 0.8517* F 2 s( 26.27%)p 2.80( 73.64%)d 0.00( 0.09%) 0.0000 0.5125 -0.0079 -0.0003 -0.7582 0.0027 -0.4019 0.0022 0.0000 0.0000 0.0218 0.0000 0.0000 0.0146 -0.0136 2. (1.98556) BD ( 1) C 1 -Cl 3 ( 45.63%) 0.6755* C 1 s( 32.23%)p 2.10( 67.55%)d 0.01( 0.22%) 0.0000 0.5666 0.0327 0.0115 -0.0438 -0.0015 -0.8207 -0.0051 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0439 -0.0163 ( 54.37%) 0.7374*Cl 3 s( 14.04%)p 6.08( 85.41%)d 0.04( 0.55%) 0.0000 0.0000 0.3716 -0.0485 0.0004 0.0000 0.1348 -0.0075 0.0000 0.9127 -0.0539 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0622 -0.0351 3. (1.99754) BD ( 1) C 1 - O 4 ( 34.54%) 0.5877* C 1 s( 38.09%)p 1.62( 61.80%)d 0.00( 0.11%) 0.0000 -0.6164 0.0308 0.0075 0.6344 0.0603 -0.4576 -0.0491 0.0000 0.0000 0.0304 0.0000 0.0000 -0.0084 0.0088 ( 65.46%) 0.8091* O 4 s( 34.44%)p 1.89( 65.16%)d 0.01( 0.40%) 0.0000 -0.5864 0.0222 -0.0021 -0.6524 0.0042 0.4753 -0.0045 0.0000 0.0000 0.0527 0.0000 0.0000 -0.0189 0.0294 4. (1.99828) BD ( 2) C 1 - O 4 ( 33.84%) 0.5817* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0200 0.0000 -0.0338 0.0189 0.0000 0.0000 ( 66.16%) 0.8134* O 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0093 0.0000 0.0455 -0.0330 0.0000 0.0000 5. (1.99967) CR ( 1) C 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 6. (1.99993) CR ( 1) F 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 7. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99969) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99990) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99980) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98564) LP ( 1) F 2 s( 71.17%)p 0.41( 28.83%)d 0.00( 0.00%) -0.0002 0.8436 0.0009 0.0004 0.5321 -0.0025 0.0715 -0.0021 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0055 0.0021 14. (1.94692) LP ( 2) F 2 s( 2.55%)p38.12( 97.38%)d 0.03( 0.07%) 0.0000 0.1598 0.0030 -0.0013 -0.3757 -0.0003 0.9125 -0.0004 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0201 0.0011 15. (1.87964) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 -0.0268 -0.0145 0.0000 0.0000 16. (1.99148) LP ( 1)Cl 3 s( 84.18%)p 0.19( 15.81%)d 0.00( 0.01%) 0.0000 -0.0004 0.9174 0.0106 -0.0003 0.0000 0.0954 0.0031 -0.0002 -0.3860 0.0070 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0073 0.0044 17. (1.95528) LP ( 2)Cl 3 s( 1.96%)p50.07( 98.01%)d 0.01( 0.03%) 0.0000 -0.0002 0.1399 -0.0020 0.0000 0.0001 -0.9860 -0.0117 -0.0001 0.0886 0.0013 0.0000 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0048 0.0010 18. (1.88916) LP ( 3)Cl 3 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 0.0000 0.0000 0.0000 0.0001 0.9996 0.0175 0.0000 0.0041 0.0236 0.0000 0.0000 19. (1.97543) LP ( 1) O 4 s( 65.43%)p 0.53( 34.54%)d 0.00( 0.03%) -0.0005 0.8088 0.0094 -0.0010 -0.5002 -0.0008 0.3085 -0.0010 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0071 0.0101 20. (1.81952) LP ( 2) O 4 s( 0.14%)p99.99( 99.60%)d 1.92( 0.26%) 0.0001 0.0366 0.0044 -0.0014 0.5660 0.0038 0.8220 0.0057 0.0000 0.0000 0.0165 0.0000 0.0000 0.0485 0.0008 21. (0.02418) RY*( 1) C 1 s( 1.53%)p61.28( 93.50%)d 3.26( 4.97%) 0.0000 0.0204 0.1189 -0.0266 -0.0899 0.9068 0.0206 -0.3228 0.0000 0.0000 0.2033 0.0000 0.0000 0.0743 -0.0535 22. (0.01269) RY*( 2) C 1 s( 8.35%)p 8.48( 70.87%)d 2.49( 20.78%) 0.0000 0.0318 0.2847 0.0385 0.0240 -0.2611 0.0621 -0.7975 0.0000 0.0000 -0.1049 0.0000 0.0000 -0.4432 -0.0191 23. (0.00397) RY*( 3) C 1 s( 1.65%)p12.98( 21.45%)d46.54( 76.90%) 0.0000 0.0098 0.1104 -0.0651 -0.0195 -0.2592 -0.0323 -0.3819 0.0000 0.0000 0.1575 0.0000 0.0000 0.8626 0.0092 24. (0.00345) RY*( 4) C 1 s( 0.00%)p 1.00( 25.57%)d 2.91( 74.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 -0.5052 0.0000 0.8378 -0.2059 0.0000 0.0000 25. (0.00205) RY*( 5) C 1 s( 27.12%)p 0.14( 3.73%)d 2.55( 69.15%) 0.0000 -0.0019 0.4784 -0.2057 0.0175 0.1456 0.0041 0.1256 0.0000 0.0000 -0.8136 0.0000 0.0000 0.1718 -0.0058 26. (0.00180) RY*( 6) C 1 s( 0.00%)p 1.00( 7.65%)d12.07( 92.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.2766 0.0000 0.3833 0.8812 0.0000 0.0000 27. (0.00108) RY*( 7) C 1 s( 61.08%)p 0.16( 9.82%)d 0.48( 29.10%) 0.0000 -0.0167 0.7377 -0.2574 -0.0221 -0.1169 0.0229 0.2890 0.0000 0.0000 0.5002 0.0000 0.0000 -0.1100 -0.1694 28. (0.00003) RY*( 8) C 1 s( 57.09%)p 0.02( 1.03%)d 0.73( 41.88%) 29. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 66.93%)d 0.49( 33.07%) 30. (0.00000) RY*(10) C 1 s( 43.20%)p 0.01( 0.29%)d 1.31( 56.51%) 31. (0.00195) RY*( 1) F 2 s( 68.58%)p 0.38( 25.96%)d 0.08( 5.46%) 0.0000 -0.0003 0.8281 0.0066 -0.0033 -0.2109 -0.0009 -0.4638 0.0000 0.0000 0.2319 0.0000 0.0000 0.0277 0.0043 32. (0.00053) RY*( 2) F 2 s( 0.00%)p 1.00( 94.73%)d 0.06( 5.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.9733 0.0000 0.2277 0.0302 0.0000 0.0000 33. (0.00038) RY*( 3) F 2 s( 8.64%)p10.43( 90.13%)d 0.14( 1.23%) 0.0000 0.0007 0.2938 0.0101 -0.0016 -0.5125 0.0015 0.7991 0.0000 0.0000 0.0905 0.0000 0.0000 -0.0643 0.0018 34. (0.00005) RY*( 4) F 2 s( 8.02%)p 0.06( 0.47%)d11.40( 91.50%) 35. (0.00003) RY*( 5) F 2 s( 0.00%)p 1.00( 3.20%)d30.24( 96.80%) 36. (0.00004) RY*( 6) F 2 s( 21.75%)p 1.53( 33.24%)d 2.07( 45.01%) 37. (0.00000) RY*( 7) F 2 s( 84.00%)p 0.16( 13.83%)d 0.03( 2.17%) 38. (0.00001) RY*( 8) F 2 s( 6.99%)p 4.89( 34.19%)d 8.42( 58.82%) 39. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 2.17%)d45.17( 97.83%) 40. (0.00000) RY*(10) F 2 s( 2.02%)p 1.15( 2.33%)d47.35( 95.65%) 41. (0.00214) RY*( 1)Cl 3 s( 20.54%)p 2.22( 45.60%)d 1.65( 33.85%) 0.0000 0.0000 0.0192 0.4473 0.0706 0.0000 0.0038 -0.1323 0.0000 0.0801 0.6574 0.0000 0.0000 0.0000 0.3754 0.0000 0.0000 0.3637 0.2555 42. (0.00129) RY*( 2)Cl 3 s( 0.00%)p 1.00( 33.09%)d 2.02( 66.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.5751 0.0000 0.0043 0.8180 0.0000 0.0000 43. (0.00048) RY*( 3)Cl 3 s( 9.04%)p 2.50( 22.63%)d 7.56( 68.33%) 0.0000 0.0000 0.0123 0.2967 0.0473 0.0000 0.0150 0.3765 0.0000 0.0490 0.2861 0.0000 0.0000 0.0000 -0.8144 0.0000 0.0000 -0.0236 0.1400 44. (0.00012) RY*( 4)Cl 3 s( 5.64%)p13.41( 75.57%)d 3.33( 18.80%) 0.0000 0.0000 -0.0006 0.2373 -0.0085 0.0000 0.0153 -0.8691 0.0000 -0.0028 -0.0059 0.0000 0.0000 0.0000 -0.3572 0.0000 0.0000 -0.0588 -0.2385 45. (0.00003) RY*( 5)Cl 3 s( 0.00%)p 1.00( 38.51%)d 1.60( 61.49%) 46. (0.00003) RY*( 6)Cl 3 s( 36.70%)p 0.36( 13.38%)d 1.36( 49.92%) 47. (0.00001) RY*( 7)Cl 3 s( 14.43%)p 0.34( 4.93%)d 5.59( 80.64%) 48. (0.00001) RY*( 8)Cl 3 s( 23.93%)p 1.48( 35.34%)d 1.70( 40.73%) 49. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 28.46%)d 2.51( 71.54%) 50. (0.00000) RY*(10)Cl 3 s( 89.54%)p 0.04( 3.32%)d 0.08( 7.15%) 51. (0.00186) RY*( 1) O 4 s( 20.99%)p 3.31( 69.52%)d 0.45( 9.49%) 0.0000 -0.0020 0.4574 0.0247 0.0096 -0.4739 0.0124 -0.6858 0.0000 0.0000 -0.2655 0.0000 0.0000 -0.1531 -0.0315 52. (0.00083) RY*( 2) O 4 s( 71.29%)p 0.33( 23.74%)d 0.07( 4.97%) 0.0000 0.0018 0.8378 0.1044 0.0019 0.3776 -0.0174 0.3074 0.0000 0.0000 -0.1238 0.0000 0.0000 0.1751 0.0612 53. (0.00071) RY*( 3) O 4 s( 0.00%)p 1.00( 97.96%)d 0.02( 2.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9898 0.0000 0.1114 -0.0892 0.0000 0.0000 54. (0.00016) RY*( 4) O 4 s( 0.37%)p99.99( 67.19%)d87.20( 32.44%) 0.0000 0.0159 0.0197 0.0555 0.0345 0.6103 -0.0193 -0.5457 0.0000 0.0000 0.4686 0.0000 0.0000 -0.2347 0.2229 55. (0.00011) RY*( 5) O 4 s( 11.68%)p 0.59( 6.92%)d 6.97( 81.40%) 0.0000 -0.0043 -0.0894 0.3298 0.0149 0.1961 0.0439 0.1691 0.0000 0.0000 -0.4503 0.0000 0.0000 -0.7788 -0.0685 56. (0.00004) RY*( 6) O 4 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 57. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 2.25%)d43.35( 97.75%) 58. (0.00001) RY*( 8) O 4 s( 86.75%)p 0.02( 1.33%)d 0.14( 11.93%) 59. (0.00001) RY*( 9) O 4 s( 8.66%)p 3.29( 28.47%)d 7.26( 62.88%) 60. (0.00000) RY*(10) O 4 s( 0.26%)p13.44( 3.54%)d99.99( 96.19%) 61. (0.13249) BD*( 1) C 1 - F 2 ( 72.54%) 0.8517* C 1 s( 29.66%)p 2.36( 69.96%)d 0.01( 0.38%) 0.0000 0.5445 -0.0051 -0.0112 0.7653 0.0513 0.3326 0.0235 0.0000 0.0000 0.0386 0.0000 0.0000 0.0424 -0.0226 ( 27.46%) -0.5240* F 2 s( 26.27%)p 2.80( 73.64%)d 0.00( 0.09%) 0.0000 0.5125 -0.0079 -0.0003 -0.7582 0.0027 -0.4019 0.0022 0.0000 0.0000 0.0218 0.0000 0.0000 0.0146 -0.0136 62. (0.12735) BD*( 1) C 1 -Cl 3 ( 54.37%) 0.7374* C 1 s( 32.23%)p 2.10( 67.55%)d 0.01( 0.22%) 0.0000 0.5666 0.0327 0.0115 -0.0438 -0.0015 -0.8207 -0.0051 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0439 -0.0163 ( 45.63%) -0.6755*Cl 3 s( 14.04%)p 6.08( 85.41%)d 0.04( 0.55%) 0.0000 0.0000 0.3716 -0.0485 0.0004 0.0000 0.1348 -0.0075 0.0000 0.9127 -0.0539 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.0622 -0.0351 63. (0.03752) BD*( 1) C 1 - O 4 ( 65.46%) 0.8091* C 1 s( 38.09%)p 1.62( 61.80%)d 0.00( 0.11%) 0.0000 -0.6164 0.0308 0.0075 0.6344 0.0603 -0.4576 -0.0491 0.0000 0.0000 0.0304 0.0000 0.0000 -0.0084 0.0088 ( 34.54%) -0.5877* O 4 s( 34.44%)p 1.89( 65.16%)d 0.01( 0.40%) 0.0000 -0.5864 0.0222 -0.0021 -0.6524 0.0042 0.4753 -0.0045 0.0000 0.0000 0.0527 0.0000 0.0000 -0.0189 0.0294 64. (0.22505) BD*( 2) C 1 - O 4 ( 66.16%) 0.8134* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0200 0.0000 -0.0338 0.0189 0.0000 0.0000 ( 33.84%) -0.5817* O 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0093 0.0000 0.0455 -0.0330 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1) C 1 - F 2 90.0 24.4 -- -- -- 90.0 207.9 3.5 2. BD ( 1) C 1 -Cl 3 90.0 264.5 90.0 266.9 2.3 90.0 81.6 3.0 4. BD ( 2) C 1 - O 4 90.0 144.6 0.0 0.0 90.0 0.0 0.0 90.0 13. LP ( 1) F 2 -- -- 90.0 7.5 -- -- -- -- 14. LP ( 2) F 2 -- -- 90.0 112.4 -- -- -- -- 15. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 3 -- -- 90.0 174.9 -- -- -- -- 18. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 148.5 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 55.5 -- -- -- -- 61. BD*( 1) C 1 - F 2 90.0 24.4 -- -- -- 90.0 207.9 3.5 62. BD*( 1) C 1 -Cl 3 90.0 264.5 90.0 266.9 2.3 90.0 81.6 3.0 64. BD*( 2) C 1 - O 4 90.0 144.6 0.0 0.0 90.0 0.0 0.0 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) C 1 - F 2 / 21. RY*( 1) C 1 0.55 1.74 0.028 1. BD ( 1) C 1 - F 2 / 62. BD*( 1) C 1 -Cl 3 0.59 1.12 0.024 2. BD ( 1) C 1 -Cl 3 / 22. RY*( 2) C 1 0.86 1.74 0.035 2. BD ( 1) C 1 -Cl 3 / 51. RY*( 1) O 4 1.13 2.14 0.044 2. BD ( 1) C 1 -Cl 3 / 61. BD*( 1) C 1 - F 2 2.75 0.93 0.047 3. BD ( 1) C 1 - O 4 / 21. RY*( 1) C 1 1.19 1.74 0.041 4. BD ( 2) C 1 - O 4 / 42. RY*( 2)Cl 3 0.84 1.09 0.027 4. BD ( 2) C 1 - O 4 / 64. BD*( 2) C 1 - O 4 1.45 0.34 0.021 5. CR ( 1) C 1 / 61. BD*( 1) C 1 - F 2 1.23 10.54 0.105 6. CR ( 1) F 2 / 21. RY*( 1) C 1 1.51 25.21 0.175 6. CR ( 1) F 2 / 22. RY*( 2) C 1 1.52 25.49 0.176 8. CR ( 2)Cl 3 / 22. RY*( 2) C 1 2.06 11.76 0.140 8. CR ( 2)Cl 3 / 61. BD*( 1) C 1 - F 2 0.67 10.96 0.079 12. CR ( 1) O 4 / 21. RY*( 1) C 1 5.19 19.64 0.287 12. CR ( 1) O 4 / 22. RY*( 2) C 1 0.67 19.93 0.103 12. CR ( 1) O 4 / 62. BD*( 1) C 1 -Cl 3 0.65 19.02 0.103 13. LP ( 1) F 2 / 21. RY*( 1) C 1 4.21 1.78 0.078 13. LP ( 1) F 2 / 22. RY*( 2) C 1 3.83 2.07 0.080 13. LP ( 1) F 2 / 23. RY*( 3) C 1 0.80 3.13 0.045 13. LP ( 1) F 2 / 62. BD*( 1) C 1 -Cl 3 0.92 1.16 0.030 13. LP ( 1) F 2 / 63. BD*( 1) C 1 - O 4 1.30 1.55 0.040 14. LP ( 2) F 2 / 22. RY*( 2) C 1 1.46 1.46 0.042 14. LP ( 2) F 2 / 62. BD*( 1) C 1 -Cl 3 12.61 0.54 0.075 14. LP ( 2) F 2 / 63. BD*( 1) C 1 - O 4 8.03 0.93 0.078 15. LP ( 3) F 2 / 24. RY*( 4) C 1 1.34 2.16 0.049 15. LP ( 3) F 2 / 26. RY*( 6) C 1 1.29 2.15 0.048 15. LP ( 3) F 2 / 64. BD*( 2) C 1 - O 4 32.50 0.38 0.102 16. LP ( 1)Cl 3 / 22. RY*( 2) C 1 2.32 1.93 0.060 16. LP ( 1)Cl 3 / 27. RY*( 7) C 1 0.90 3.11 0.047 16. LP ( 1)Cl 3 / 61. BD*( 1) C 1 - F 2 0.68 1.12 0.026 16. LP ( 1)Cl 3 / 63. BD*( 1) C 1 - O 4 1.29 1.40 0.038 17. LP ( 2)Cl 3 / 21. RY*( 1) C 1 0.93 1.06 0.028 17. LP ( 2)Cl 3 / 61. BD*( 1) C 1 - F 2 9.69 0.55 0.067 17. LP ( 2)Cl 3 / 63. BD*( 1) C 1 - O 4 5.33 0.82 0.059 18. LP ( 3)Cl 3 / 26. RY*( 6) C 1 0.87 2.05 0.039 18. LP ( 3)Cl 3 / 64. BD*( 2) C 1 - O 4 22.51 0.28 0.073 19. LP ( 1) O 4 / 21. RY*( 1) C 1 11.55 1.46 0.116 19. LP ( 1) O 4 / 22. RY*( 2) C 1 1.45 1.75 0.045 19. LP ( 1) O 4 / 25. RY*( 5) C 1 1.22 3.12 0.055 19. LP ( 1) O 4 / 27. RY*( 7) C 1 0.51 2.93 0.035 19. LP ( 1) O 4 / 61. BD*( 1) C 1 - F 2 1.54 0.94 0.035 19. LP ( 1) O 4 / 62. BD*( 1) C 1 -Cl 3 2.29 0.83 0.040 20. LP ( 2) O 4 / 22. RY*( 2) C 1 2.00 1.28 0.047 20. LP ( 2) O 4 / 23. RY*( 3) C 1 2.53 2.34 0.072 20. LP ( 2) O 4 / 55. RY*( 5) O 4 0.77 2.20 0.039 20. LP ( 2) O 4 / 61. BD*( 1) C 1 - F 2 32.46 0.48 0.112 20. LP ( 2) O 4 / 62. BD*( 1) C 1 -Cl 3 29.80 0.36 0.094 61. BD*( 1) C 1 - F 2 / 21. RY*( 1) C 1 1.44 0.51 0.086 61. BD*( 1) C 1 - F 2 / 22. RY*( 2) C 1 1.27 0.80 0.106 61. BD*( 1) C 1 - F 2 / 23. RY*( 3) C 1 0.62 1.86 0.116 61. BD*( 1) C 1 - F 2 / 28. RY*( 8) C 1 0.70 1.82 0.124 61. BD*( 1) C 1 - F 2 / 31. RY*( 1) F 2 0.82 1.83 0.133 61. BD*( 1) C 1 - F 2 / 63. BD*( 1) C 1 - O 4 0.72 0.28 0.043 62. BD*( 1) C 1 -Cl 3 / 41. RY*( 1)Cl 3 3.63 0.55 0.157 62. BD*( 1) C 1 -Cl 3 / 43. RY*( 3)Cl 3 0.75 0.79 0.086 62. BD*( 1) C 1 -Cl 3 / 47. RY*( 7)Cl 3 0.59 1.13 0.091 62. BD*( 1) C 1 -Cl 3 / 61. BD*( 1) C 1 - F 2 4.79 0.11 0.058 62. BD*( 1) C 1 -Cl 3 / 63. BD*( 1) C 1 - O 4 0.61 0.39 0.048 64. BD*( 2) C 1 - O 4 / 24. RY*( 4) C 1 1.45 1.79 0.134 64. BD*( 2) C 1 - O 4 / 53. RY*( 3) O 4 0.56 1.07 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CFOCl) 1. BD ( 1) C 1 - F 2 1.99411 -1.05644 62(g),21(g) 2. BD ( 1) C 1 -Cl 3 1.98556 -0.76109 61(g),51(v),22(g) 3. BD ( 1) C 1 - O 4 1.99754 -1.05369 21(g) 4. BD ( 2) C 1 - O 4 1.99828 -0.42306 64(g),42(v) 5. CR ( 1) C 1 1.99967 -10.36466 61(g) 6. CR ( 1) F 2 1.99993 -24.51969 22(v),21(v) 7. CR ( 1)Cl 3 2.00000 -100.07148 8. CR ( 2)Cl 3 1.99969 -10.78929 22(v),61(v) 9. CR ( 3)Cl 3 1.99998 -7.27141 10. CR ( 4)Cl 3 1.99990 -7.28075 11. CR ( 5)Cl 3 1.99999 -7.27239 12. CR ( 1) O 4 1.99980 -18.95704 21(v),62(v),22(v) 13. LP ( 1) F 2 1.98564 -1.09727 21(v),22(v),63(v),62(v) 23(v) 14. LP ( 2) F 2 1.94692 -0.48383 62(v),63(v),22(v) 15. LP ( 3) F 2 1.87964 -0.46261 64(v),24(v),26(v) 16. LP ( 1)Cl 3 1.99148 -0.95014 22(v),63(v),27(v),61(v) 17. LP ( 2)Cl 3 1.95528 -0.37460 61(v),63(v),21(v) 18. LP ( 3)Cl 3 1.88916 -0.36480 64(v),26(v) 19. LP ( 1) O 4 1.97543 -0.77128 21(v),62(v),61(v),22(v) 25(v),27(v) 20. LP ( 2) O 4 1.81952 -0.30251 61(v),62(v),23(v),22(v) 55(g) 21. RY*( 1) C 1 0.02418 0.68533 22. RY*( 2) C 1 0.01269 0.97515 23. RY*( 3) C 1 0.00397 2.03765 24. RY*( 4) C 1 0.00345 1.70108 25. RY*( 5) C 1 0.00205 2.35171 26. RY*( 6) C 1 0.00180 1.68412 27. RY*( 7) C 1 0.00108 2.16271 28. RY*( 8) C 1 0.00003 1.99227 29. RY*( 9) C 1 0.00001 1.00595 30. RY*( 10) C 1 0.00000 2.27950 31. RY*( 1) F 2 0.00195 2.00226 32. RY*( 2) F 2 0.00053 1.22731 33. RY*( 3) F 2 0.00038 1.41893 34. RY*( 4) F 2 0.00005 2.11386 35. RY*( 5) F 2 0.00003 1.82687 36. RY*( 6) F 2 0.00004 1.81746 37. RY*( 7) F 2 0.00000 3.81500 38. RY*( 8) F 2 0.00001 1.88530 39. RY*( 9) F 2 0.00000 1.89544 40. RY*( 10) F 2 0.00000 1.89660 41. RY*( 1)Cl 3 0.00214 0.60864 42. RY*( 2)Cl 3 0.00129 0.67150 43. RY*( 3)Cl 3 0.00048 0.85143 44. RY*( 4)Cl 3 0.00012 0.63036 45. RY*( 5)Cl 3 0.00003 0.70600 46. RY*( 6)Cl 3 0.00003 1.18117 47. RY*( 7)Cl 3 0.00001 1.19002 48. RY*( 8)Cl 3 0.00001 0.58844 49. RY*( 9)Cl 3 0.00000 0.74900 50. RY*( 10)Cl 3 0.00000 3.62339 51. RY*( 1) O 4 0.00186 1.38355 52. RY*( 2) O 4 0.00083 1.68683 53. RY*( 3) O 4 0.00071 0.98543 54. RY*( 4) O 4 0.00016 1.24907 55. RY*( 5) O 4 0.00011 1.89640 56. RY*( 6) O 4 0.00004 1.76439 57. RY*( 7) O 4 0.00000 1.76818 58. RY*( 8) O 4 0.00001 3.08207 59. RY*( 9) O 4 0.00001 2.08190 60. RY*( 10) O 4 0.00000 1.88228 61. BD*( 1) C 1 - F 2 0.13249 0.17338 62(g),21(g),22(g),31(g) 28(g),23(g),63(g) 62. BD*( 1) C 1 -Cl 3 0.12735 0.05928 41(g),61(g),43(g),47(g) 63. BD*( 1) C 1 - O 4 0.03752 0.44874 64. BD*( 2) C 1 - O 4 0.22505 -0.08446 24(g),53(g) ------------------------------- Total Lewis 39.41752 ( 98.5438%) Valence non-Lewis 0.52241 ( 1.3060%) Rydberg non-Lewis 0.06006 ( 0.1502%) ------------------------------- Total unit 1 40.00000 (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 6 0.066881168 0.093699432 0.000000000 2 9 -0.031350864 0.014778731 0.000000000 3 17 0.015105040 -0.016560247 0.000000000 4 8 -0.050635344 -0.091917916 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.093699432 RMS 0.046519895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104924914 RMS 0.044586902 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55021 R2 0.00000 0.29539 R3 0.00000 0.00000 0.80209 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.03565 ITU= 0 Eigenvalues --- 0.03565 0.25000 0.25000 0.29539 0.55021 Eigenvalues --- 0.80209 RFO step: Lambda=-2.23500104D-02 EMin= 3.56487681D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08576698 RMS(Int)= 0.00344908 Iteration 2 RMS(Cart)= 0.00295505 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.11D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 -0.02843 0.00000 -0.04966 -0.04966 2.50147 R2 3.32592 -0.01511 0.00000 -0.04754 -0.04754 3.27838 R3 2.37803 -0.10492 0.00000 -0.12727 -0.12727 2.25076 A1 2.09241 -0.03521 0.00000 -0.12929 -0.12929 1.96313 A2 2.09836 0.01535 0.00000 0.05635 0.05635 2.15471 A3 2.09241 0.01986 0.00000 0.07294 0.07294 2.16535 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.104925 0.000450 NO RMS Force 0.044587 0.000300 NO Maximum Displacement 0.143910 0.001800 NO RMS Displacement 0.086610 0.001200 NO Predicted change in Energy=-1.169055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357051 0.153499 -0.349346 2 9 0 -0.782259 -1.038914 -0.349346 3 17 0 -3.089092 0.054931 -0.349346 4 8 0 -0.747029 1.176474 -0.349346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 F 1.323720 0.000000 3 Cl 1.734844 2.553032 0.000000 4 O 1.191052 2.215668 2.596752 0.000000 Stoichiometry CClFO Framework group CS[SG(CClFO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.496151 0.000000 2 9 0 1.287422 0.804010 0.000000 3 17 0 -0.272297 -1.217190 0.000000 4 8 0 -0.869719 1.309905 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7874909 5.1685353 3.5930626 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.6500003153 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 64 RedAO= T EigKep= 6.73D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\intro to molecular modelling 2\VHP_EXTRA_MOLECULE_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998427 0.000000 0.000000 0.056060 Ang= 6.43 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 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=3341733. 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. EnCoef did 15 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -673.359704344 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0045 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 6 0.015834089 0.023156255 0.000000000 2 9 -0.004956871 -0.005017629 0.000000000 3 17 -0.005074630 -0.006161087 0.000000000 4 8 -0.005802588 -0.011977539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023156255 RMS 0.009475934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013259305 RMS 0.007821025 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.37D-02 DEPred=-1.17D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4437D-01 Trust test= 1.17D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.56593 R2 0.01581 0.30866 R3 0.02016 0.03336 0.76265 A1 -0.00310 0.00424 -0.04072 0.22994 A2 0.00048 -0.00243 0.01515 0.00808 0.24678 A3 0.00262 -0.00181 0.02557 0.01198 -0.00486 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24289 D1 0.00000 0.03565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.21415 0.25005 0.30630 0.56448 Eigenvalues --- 0.77187 RFO step: Lambda=-6.61072928D-04 EMin= 3.56487681D-02 Quartic linear search produced a step of 0.15422. Iteration 1 RMS(Cart)= 0.02718082 RMS(Int)= 0.00045704 Iteration 2 RMS(Cart)= 0.00048710 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50147 0.00237 -0.00766 0.01293 0.00527 2.50674 R2 3.27838 0.00542 -0.00733 0.03023 0.02290 3.30127 R3 2.25076 -0.01326 -0.01963 -0.00009 -0.01972 2.23104 A1 1.96313 -0.01195 -0.01994 -0.02864 -0.04858 1.91455 A2 2.15471 0.00468 0.00869 0.01004 0.01873 2.17344 A3 2.16535 0.00727 0.01125 0.01860 0.02985 2.19520 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013259 0.000450 NO RMS Force 0.007821 0.000300 NO Maximum Displacement 0.040984 0.001800 NO RMS Displacement 0.027398 0.001200 NO Predicted change in Energy=-7.310935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347613 0.170995 -0.349346 2 9 0 -0.803947 -1.038985 -0.349346 3 17 0 -3.089188 0.033937 -0.349346 4 8 0 -0.734683 1.180042 -0.349346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 F 1.326508 0.000000 3 Cl 1.746959 2.524576 0.000000 4 O 1.180618 2.220107 2.618635 0.000000 Stoichiometry CClFO Framework group CS[SG(CClFO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.511704 0.000000 2 9 0 1.307816 0.733605 0.000000 3 17 0 -0.305327 -1.208366 0.000000 4 8 0 -0.822474 1.358695 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7246980 5.1881889 3.5966626 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.6688123115 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 64 RedAO= T EigKep= 6.73D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\intro to molecular modelling 2\VHP_EXTRA_MOLECULE_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.000000 0.000000 0.018438 Ang= 2.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.43D-01 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=3341733. 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) = -673.360425352 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0045 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 6 0.001471682 0.002318931 0.000000000 2 9 0.000207206 -0.002313741 0.000000000 3 17 -0.002461801 -0.000907351 0.000000000 4 8 0.000782912 0.000902160 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461801 RMS 0.001330733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525416 RMS 0.001497507 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.21D-04 DEPred=-7.31D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 8.4853D-01 2.0219D-01 Trust test= 9.86D-01 RLast= 6.74D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.56415 R2 0.00617 0.28947 R3 0.05894 0.06855 0.84380 A1 0.02415 0.03270 -0.00388 0.24123 A2 -0.01028 -0.01326 -0.00159 0.00215 0.24971 A3 -0.01387 -0.01944 0.00546 0.00662 -0.00186 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24524 D1 0.00000 0.03565 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.21010 0.25012 0.30431 0.55514 Eigenvalues --- 0.86395 RFO step: Lambda=-3.11031345D-05 EMin= 3.56487681D-02 Quartic linear search produced a step of 0.13149. Iteration 1 RMS(Cart)= 0.00534234 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.82D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50674 0.00220 0.00069 0.00356 0.00425 2.51099 R2 3.30127 0.00253 0.00301 0.00683 0.00984 3.31111 R3 2.23104 0.00118 -0.00259 0.00285 0.00025 2.23130 A1 1.91455 -0.00142 -0.00639 -0.00126 -0.00765 1.90690 A2 2.17344 0.00049 0.00246 0.00023 0.00269 2.17613 A3 2.19520 0.00093 0.00392 0.00103 0.00496 2.20016 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.006699 0.001800 NO RMS Displacement 0.005349 0.001200 NO Predicted change in Energy=-2.590709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345792 0.173888 -0.349346 2 9 0 -0.806293 -1.040417 -0.349346 3 17 0 -3.092071 0.030392 -0.349346 4 8 0 -0.731275 1.182126 -0.349346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 F 1.328756 0.000000 3 Cl 1.752164 2.524165 0.000000 4 O 1.180752 2.223809 2.626756 0.000000 Stoichiometry CClFO Framework group CS[SG(CClFO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.515222 0.000000 2 9 0 1.312229 0.724142 0.000000 3 17 0 -0.310618 -1.209190 0.000000 4 8 0 -0.816195 1.368452 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6859327 5.1721288 3.5852965 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.4298182539 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 64 RedAO= T EigKep= 6.77D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\intro to molecular modelling 2\VHP_EXTRA_MOLECULE_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002755 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. 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) = -673.360452628 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0045 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 6 0.000419657 0.000468846 0.000000000 2 9 0.000197258 -0.000239935 0.000000000 3 17 -0.000421796 0.000046657 0.000000000 4 8 -0.000195119 -0.000275567 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468846 RMS 0.000256012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416614 RMS 0.000243657 Search for a local minimum. Step number 4 out of a maximum of 20 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 4 DE= -2.73D-05 DEPred=-2.59D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 8.4853D-01 4.2969D-02 Trust test= 1.05D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54161 R2 -0.02107 0.25656 R3 0.05795 0.06820 0.83576 A1 0.01825 0.02929 -0.03230 0.25186 A2 -0.00776 -0.01170 0.00972 -0.00090 0.25047 A3 -0.01049 -0.01759 0.02258 -0.00097 0.00042 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25055 D1 0.00000 0.03565 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.20489 0.25008 0.29008 0.53658 Eigenvalues --- 0.85519 RFO step: Lambda=-9.67341716D-07 EMin= 3.56487681D-02 Quartic linear search produced a step of 0.07166. Iteration 1 RMS(Cart)= 0.00071867 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51099 0.00030 0.00030 0.00036 0.00067 2.51166 R2 3.31111 0.00042 0.00070 0.00108 0.00178 3.31289 R3 2.23130 -0.00034 0.00002 -0.00060 -0.00058 2.23072 A1 1.90690 0.00016 -0.00055 0.00084 0.00029 1.90719 A2 2.17613 -0.00005 0.00019 -0.00027 -0.00008 2.17605 A3 2.20016 -0.00011 0.00036 -0.00057 -0.00022 2.19994 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000244 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-6.048150D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3288 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.7522 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.1808 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 109.2573 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 124.683 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 126.0597 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345792 0.173888 -0.349346 2 9 0 -0.806293 -1.040417 -0.349346 3 17 0 -3.092071 0.030392 -0.349346 4 8 0 -0.731275 1.182126 -0.349346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 F 1.328756 0.000000 3 Cl 1.752164 2.524165 0.000000 4 O 1.180752 2.223809 2.626756 0.000000 Stoichiometry CClFO Framework group CS[SG(CClFO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.515222 0.000000 2 9 0 1.312229 0.724142 0.000000 3 17 0 -0.310618 -1.209190 0.000000 4 8 0 -0.816195 1.368452 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6859327 5.1721288 3.5852965 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59114 -24.77114 -19.20963 -10.42767 -9.50900 Alpha occ. eigenvalues -- -7.27307 -7.26347 -7.26211 -1.29456 -1.11803 Alpha occ. eigenvalues -- -0.89516 -0.65931 -0.56400 -0.54092 -0.52654 Alpha occ. eigenvalues -- -0.44432 -0.42050 -0.37414 -0.35950 -0.33734 Alpha virt. eigenvalues -- -0.04214 -0.00801 0.16785 0.24429 0.35069 Alpha virt. eigenvalues -- 0.40694 0.41658 0.42541 0.49084 0.49235 Alpha virt. eigenvalues -- 0.63373 0.78210 0.80647 0.80747 0.81998 Alpha virt. eigenvalues -- 0.82420 0.93504 0.96323 0.98909 1.02739 Alpha virt. eigenvalues -- 1.13486 1.22453 1.27588 1.38870 1.48145 Alpha virt. eigenvalues -- 1.52975 1.66124 1.76706 1.77805 1.77946 Alpha virt. eigenvalues -- 1.83931 1.86266 1.92361 2.13252 2.33239 Alpha virt. eigenvalues -- 2.55322 2.62100 2.81581 2.90066 3.04293 Alpha virt. eigenvalues -- 3.84705 4.05663 4.26948 4.47318 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59114 -24.77114 -19.20963 -10.42767 -9.50900 1 1 C 1S 0.00000 0.00000 0.00000 0.99298 -0.00018 2 2S 0.00009 0.00036 0.00038 0.04774 0.00011 3 2PX -0.00002 0.00066 0.00017 0.00097 0.00011 4 2PY -0.00008 0.00021 -0.00017 0.00011 0.00043 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00016 -0.00033 -0.00333 -0.00637 0.00243 7 3PX -0.00003 -0.00082 0.00215 -0.00008 -0.00058 8 3PY -0.00019 -0.00033 -0.00259 0.00420 0.00058 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00043 -0.00059 -0.00795 -0.00049 11 4YY -0.00009 0.00002 -0.00060 -0.00884 -0.00110 12 4ZZ -0.00001 -0.00006 -0.00002 -0.00950 -0.00014 13 4XY -0.00002 0.00005 0.00064 -0.00035 -0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S -0.00001 0.99297 0.00002 0.00002 -0.00009 17 2S -0.00007 0.01953 0.00013 0.00057 -0.00054 18 2PX 0.00002 -0.00075 0.00001 -0.00012 0.00001 19 2PY 0.00000 -0.00013 -0.00007 0.00008 0.00015 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00022 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0.00001 0.00002 0.00000 56 3PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 57 3PY 0.00000 0.00008 0.00002 0.00021 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 1.25392 37 3PX 0.00000 1.10425 38 3PY 0.00000 0.00000 0.73315 39 3PZ 0.00000 0.00000 0.00000 1.05511 40 4S 0.42660 0.00000 0.00000 0.00000 0.25923 41 4PX 0.00000 0.33539 0.00000 0.00000 0.00000 42 4PY 0.00000 0.00000 0.14188 0.00000 0.00000 43 4PZ 0.00000 0.00000 0.00000 0.33768 0.00000 44 5XX -0.01482 0.00000 0.00000 0.00000 -0.00123 45 5YY -0.00118 0.00000 0.00000 0.00000 -0.01026 46 5ZZ -0.01243 0.00000 0.00000 0.00000 -0.00041 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 51 2S -0.00001 -0.00001 -0.00007 0.00000 0.00039 52 2PX 0.00001 0.00000 0.00004 0.00000 0.00002 53 2PY -0.00011 -0.00003 -0.00079 0.00000 -0.00147 54 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 55 3S 0.00006 -0.00077 -0.00239 0.00000 0.00370 56 3PX 0.00033 -0.00008 0.00111 0.00000 0.00014 57 3PY -0.00267 -0.00103 -0.01448 0.00000 -0.00446 58 3PZ 0.00000 0.00000 0.00000 -0.00164 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 60 4YY -0.00003 0.00001 0.00000 0.00000 -0.00031 61 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 62 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PX 0.26397 42 4PY 0.00000 0.08464 43 4PZ 0.00000 0.00000 0.27929 44 5XX 0.00000 0.00000 0.00000 0.00172 45 5YY 0.00000 0.00000 0.00000 -0.00058 0.00870 46 5ZZ 0.00000 0.00000 0.00000 0.00050 -0.00052 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 51 2S -0.00006 0.00001 0.00000 0.00000 0.00000 52 2PX -0.00009 0.00047 0.00000 0.00000 0.00000 53 2PY -0.00039 -0.00847 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 -0.00121 0.00000 0.00000 55 3S -0.00245 -0.00073 0.00000 0.00004 -0.00024 56 3PX -0.00028 0.00216 0.00000 0.00000 -0.00003 57 3PY -0.00231 -0.02733 0.00000 -0.00001 -0.00006 58 3PZ 0.00000 0.00000 -0.00684 0.00000 0.00000 59 4XX 0.00006 0.00016 0.00000 0.00000 0.00000 60 4YY 0.00005 -0.00058 0.00000 0.00000 0.00001 61 4ZZ 0.00002 0.00014 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00010 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 46 47 48 49 50 46 5ZZ 0.00159 47 5XY 0.00000 0.00183 48 5XZ 0.00000 0.00000 0.00009 49 5YZ 0.00000 0.00000 0.00000 0.00180 50 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07916 51 2S 0.00000 0.00000 0.00000 0.00000 -0.04306 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00004 0.00000 0.00000 -0.04020 56 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 57 3PY -0.00003 0.00016 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00037 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00037 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00046 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.51379 52 2PX 0.00000 0.70894 53 2PY 0.00000 0.00000 0.69272 54 2PZ 0.00000 0.00000 0.00000 0.58894 55 3S 0.44413 0.00000 0.00000 0.00000 0.78192 56 3PX 0.00000 0.20586 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.19684 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.18669 0.00000 59 4XX -0.00556 0.00000 0.00000 0.00000 -0.01329 60 4YY -0.00532 0.00000 0.00000 0.00000 -0.01458 61 4ZZ -0.00314 0.00000 0.00000 0.00000 -0.00386 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.24451 57 3PY 0.00000 0.23285 58 3PZ 0.00000 0.00000 0.23842 59 4XX 0.00000 0.00000 0.00000 0.00251 60 4YY 0.00000 0.00000 0.00000 -0.00022 0.00278 61 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00003 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00032 62 4XY 0.00000 0.00144 63 4XZ 0.00000 0.00000 0.00121 64 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71733 3 2PX 0.63989 4 2PY 0.69168 5 2PZ 0.54198 6 3S 0.33078 7 3PX 0.09068 8 3PY 0.14266 9 3PZ 0.27758 10 4XX 0.02908 11 4YY 0.02928 12 4ZZ -0.03120 13 4XY 0.03594 14 4XZ 0.02183 15 4YZ 0.01419 16 2 F 1S 1.99322 17 2S 0.96079 18 2PX 0.94871 19 2PY 1.20313 20 2PZ 1.15158 21 3S 0.93791 22 3PX 0.52888 23 3PY 0.69917 24 3PZ 0.70722 25 4XX 0.03475 26 4YY 0.00986 27 4ZZ 0.01007 28 4XY 0.00411 29 4XZ 0.00483 30 4YZ 0.00025 31 3 Cl 1S 1.99865 32 2S 1.98782 33 2PX 1.99257 34 2PY 1.98845 35 2PZ 1.99224 36 3S 1.47973 37 3PX 1.34053 38 3PY 0.97516 39 3PZ 1.29484 40 4S 0.50541 41 4PX 0.58789 42 4PY 0.22563 43 4PZ 0.60766 44 5XX -0.02097 45 5YY 0.01727 46 5ZZ -0.01887 47 5XY 0.00492 48 5XZ 0.00017 49 5YZ 0.00413 50 4 O 1S 1.99261 51 2S 0.91852 52 2PX 1.02371 53 2PY 1.00317 54 2PZ 0.84214 55 3S 0.99236 56 3PX 0.52697 57 3PY 0.48819 58 3PZ 0.52699 59 4XX -0.00537 60 4YY -0.00433 61 4ZZ -0.00764 62 4XY 0.00896 63 4XZ 0.00591 64 4YZ 0.00647 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.440194 0.270380 0.265955 0.547087 2 F 0.270380 9.038862 -0.061285 -0.053481 3 Cl 0.265955 -0.061285 16.830725 -0.072156 4 O 0.547087 -0.053481 -0.072156 7.897218 Mulliken charges: 1 1 C 0.476384 2 F -0.194477 3 Cl 0.036761 4 O -0.318669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476384 2 F -0.194477 3 Cl 0.036761 4 O -0.318669 Electronic spatial extent (au): = 307.6351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6486 Y= -0.8737 Z= 0.0000 Tot= 1.0882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0488 YY= -28.6679 ZZ= -26.4818 XY= 1.4470 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9826 YY= -0.6017 ZZ= 1.5843 XY= 1.4470 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7928 YYY= -1.4820 ZZZ= 0.0000 XYY= 3.0197 XXY= 0.3962 XXZ= 0.0000 XZZ= 2.1395 YZZ= 2.8610 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.0862 YYYY= -206.0335 ZZZZ= -23.2682 XXXY= -8.5077 XXXZ= 0.0000 YYYX= -3.7556 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.5016 XXZZ= -20.3481 YYZZ= -39.1378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2623 N-N= 1.504298182539D+02 E-N=-1.897912970120D+03 KE= 6.703538821245D+02 Symmetry A' KE= 6.145032440843D+02 Symmetry A" KE= 5.585063804011D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591137 136.906864 2 O -24.771139 37.081999 3 O -19.209626 29.027658 4 O -10.427668 15.889513 5 O -9.509002 21.546706 6 O -7.273067 20.531792 7 O -7.263467 20.554063 8 O -7.262107 20.554369 9 O -1.294561 3.549597 10 O -1.118032 2.869402 11 O -0.895165 2.916645 12 O -0.659309 3.042834 13 O -0.564002 2.440634 14 O -0.540918 2.308157 15 O -0.526535 2.727730 16 O -0.444319 3.004177 17 O -0.420502 2.658835 18 O -0.374139 2.502737 19 O -0.359502 2.404264 20 O -0.337340 2.658967 21 V -0.042140 2.432036 22 V -0.008007 2.872929 23 V 0.167850 2.707296 24 V 0.244285 1.750904 25 V 0.350694 2.319346 26 V 0.406938 2.877438 27 V 0.416575 2.602936 28 V 0.425408 2.674054 29 V 0.490843 1.995402 30 V 0.492350 2.412751 31 V 0.633732 3.361993 32 V 0.782104 2.775320 33 V 0.806472 2.303401 34 V 0.807474 2.798851 35 V 0.819982 2.632850 36 V 0.824202 2.633260 37 V 0.935040 2.775262 38 V 0.963233 3.433956 39 V 0.989088 2.648632 40 V 1.027390 3.430212 41 V 1.134859 3.226153 42 V 1.224527 4.178954 43 V 1.275878 3.832781 44 V 1.388700 2.744580 45 V 1.481445 2.791411 46 V 1.529751 3.202484 47 V 1.661240 3.128207 48 V 1.767057 3.435865 49 V 1.778045 3.598899 50 V 1.779464 2.840121 51 V 1.839314 3.028823 52 V 1.862661 3.482877 53 V 1.923611 3.365179 54 V 2.132520 3.756637 55 V 2.332385 3.675215 56 V 2.553220 4.884135 57 V 2.620997 3.929151 58 V 2.815808 4.879527 59 V 2.900660 5.410751 60 V 3.042934 5.215501 61 V 3.847053 10.570202 62 V 4.056625 12.085137 63 V 4.269475 12.919046 64 V 4.473178 12.464961 Total kinetic energy from orbitals= 6.703538821244D+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: VHP_EXTRA_MOLECULE_POP Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99957 -10.34336 2 C 1 S Val( 2S) 0.80854 -0.30482 3 C 1 S Ryd( 3S) 0.00515 1.30656 4 C 1 S Ryd( 4S) 0.00052 2.98234 5 C 1 px Val( 2p) 0.65168 -0.07441 6 C 1 px Ryd( 3p) 0.01992 0.57254 7 C 1 py Val( 2p) 0.84227 -0.15278 8 C 1 py Ryd( 3p) 0.01514 0.63458 9 C 1 pz Val( 2p) 0.81314 -0.21387 10 C 1 pz Ryd( 3p) 0.00224 0.49269 11 C 1 dxy Ryd( 3d) 0.00291 2.36696 12 C 1 dxz Ryd( 3d) 0.00262 2.07291 13 C 1 dyz Ryd( 3d) 0.00168 1.94153 14 C 1 dx2y2 Ryd( 3d) 0.00562 2.50645 15 C 1 dz2 Ryd( 3d) 0.00079 2.23512 16 F 2 S Cor( 1S) 1.99993 -24.51029 17 F 2 S Val( 2S) 1.84797 -1.32985 18 F 2 S Ryd( 3S) 0.00142 1.80654 19 F 2 S Ryd( 4S) 0.00002 3.71529 20 F 2 px Val( 2p) 1.63901 -0.48489 21 F 2 px Ryd( 3p) 0.00031 1.55298 22 F 2 py Val( 2p) 1.94152 -0.46043 23 F 2 py Ryd( 3p) 0.00061 1.39157 24 F 2 pz Val( 2p) 1.87567 -0.45939 25 F 2 pz Ryd( 3p) 0.00051 1.21815 26 F 2 dxy Ryd( 3d) 0.00153 2.12038 27 F 2 dxz Ryd( 3d) 0.00183 1.96858 28 F 2 dyz Ryd( 3d) 0.00011 1.78980 29 F 2 dx2y2 Ryd( 3d) 0.00119 2.52688 30 F 2 dz2 Ryd( 3d) 0.00028 2.04494 31 Cl 3 S Cor( 1S) 2.00000 -100.04328 32 Cl 3 S Cor( 2S) 1.99971 -10.79614 33 Cl 3 S Val( 3S) 1.87227 -1.00893 34 Cl 3 S Ryd( 4S) 0.00277 0.55090 35 Cl 3 S Ryd( 5S) 0.00002 4.18208 36 Cl 3 px Cor( 2p) 1.99998 -7.25901 37 Cl 3 px Val( 3p) 1.93640 -0.35331 38 Cl 3 px Ryd( 4p) 0.00062 0.45418 39 Cl 3 py Cor( 2p) 1.99991 -7.26776 40 Cl 3 py Val( 3p) 1.30143 -0.32424 41 Cl 3 py Ryd( 4p) 0.00352 0.45898 42 Cl 3 pz Cor( 2p) 1.99999 -7.26003 43 Cl 3 pz Val( 3p) 1.89101 -0.35689 44 Cl 3 pz Ryd( 4p) 0.00097 0.44300 45 Cl 3 dxy Ryd( 3d) 0.00168 1.15380 46 Cl 3 dxz Ryd( 3d) 0.00009 0.82917 47 Cl 3 dyz Ryd( 3d) 0.00177 0.88169 48 Cl 3 dx2y2 Ryd( 3d) 0.00440 1.09567 49 Cl 3 dz2 Ryd( 3d) 0.00137 0.90745 50 O 4 S Cor( 1S) 1.99976 -18.93386 51 O 4 S Val( 2S) 1.70670 -0.96565 52 O 4 S Ryd( 3S) 0.00157 1.79868 53 O 4 S Ryd( 4S) 0.00007 3.40551 54 O 4 px Val( 2p) 1.69518 -0.34505 55 O 4 px Ryd( 3p) 0.00118 1.12676 56 O 4 py Val( 2p) 1.66980 -0.34801 57 O 4 py Ryd( 3p) 0.00101 1.12539 58 O 4 pz Val( 2p) 1.40142 -0.30135 59 O 4 pz Ryd( 3p) 0.00092 0.95231 60 O 4 dxy Ryd( 3d) 0.00650 2.29761 61 O 4 dxz Ryd( 3d) 0.00281 1.77010 62 O 4 dyz Ryd( 3d) 0.00320 1.77422 63 O 4 dx2y2 Ryd( 3d) 0.00639 1.89895 64 O 4 dz2 Ryd( 3d) 0.00189 1.92774 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.82820 1.99957 3.11563 0.05660 5.17180 F 2 -0.31189 1.99993 7.30416 0.00780 9.31189 Cl 3 -0.01791 9.99959 7.00112 0.01720 17.01791 O 4 -0.49840 1.99976 6.47310 0.02554 8.49840 ======================================================================= * Total * 0.00000 15.99884 23.89401 0.10715 40.00000 Natural Population -------------------------------------------------------- Core 15.99884 ( 99.9927% of 16) Valence 23.89401 ( 99.5584% of 24) Natural Minimal Basis 39.89285 ( 99.7321% of 40) Natural Rydberg Basis 0.10715 ( 0.2679% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.81)2p( 2.31)3S( 0.01)3p( 0.04)3d( 0.01) F 2 [core]2S( 1.85)2p( 5.46) Cl 3 [core]3S( 1.87)3p( 5.13)3d( 0.01)4p( 0.01) O 4 [core]2S( 1.71)2p( 4.77)3d( 0.02) 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 39.15603 0.84397 8 5 0 7 5 4 0.16 2(2) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 3(3) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 4(4) 1.90 38.67134 1.32866 8 5 0 7 5 4 0.16 5(5) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 6(6) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 7(7) 1.90 38.67134 1.32866 8 5 0 7 5 4 0.16 8(8) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 9(9) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 10(1) 1.80 39.15603 0.84397 8 5 0 7 1 4 0.16 11(2) 1.80 38.54941 1.45059 8 5 0 7 1 3 1.04 12(3) 1.80 39.15603 0.84397 8 5 0 7 1 4 0.16 13(1) 1.70 39.38289 0.61711 8 4 0 8 0 3 0.16 14(2) 1.70 39.38289 0.61711 8 4 0 8 0 3 0.16 15(1) 1.60 39.38289 0.61711 8 4 0 8 0 3 0.16 16(2) 1.60 39.38289 0.61711 8 4 0 8 0 3 0.16 17(1) 1.50 39.38289 0.61711 8 4 0 8 0 3 0.16 18(2) 1.50 39.38289 0.61711 8 4 0 8 0 3 0.16 19(1) 1.70 39.38289 0.61711 8 4 0 8 0 3 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99884 ( 99.993% of 16) Valence Lewis 23.38405 ( 97.434% of 24) ================== ============================ Total Lewis 39.38289 ( 98.457% of 40) ----------------------------------------------------- Valence non-Lewis 0.55177 ( 1.379% of 40) Rydberg non-Lewis 0.06534 ( 0.163% of 40) ================== ============================ Total non-Lewis 0.61711 ( 1.543% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99412) BD ( 1) C 1 - F 2 ( 27.11%) 0.5207* C 1 s( 29.41%)p 2.39( 70.19%)d 0.01( 0.40%) 0.0000 -0.5421 0.0049 0.0124 -0.8173 -0.0536 -0.1759 -0.0112 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0565 0.0241 ( 72.89%) 0.8537* F 2 s( 27.78%)p 2.60( 72.13%)d 0.00( 0.08%) 0.0000 -0.5270 0.0086 0.0002 0.8361 -0.0059 0.1491 -0.0011 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0237 0.0131 2. (1.98617) BD ( 1) C 1 -Cl 3 ( 44.61%) 0.6679* C 1 s( 31.62%)p 2.16( 68.16%)d 0.01( 0.22%) 0.0000 -0.5609 -0.0378 -0.0124 0.1963 0.0065 0.8019 0.0002 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0433 0.0163 ( 55.39%) 0.7442*Cl 3 s( 14.63%)p 5.80( 84.84%)d 0.04( 0.53%) 0.0000 0.0000 -0.3797 0.0466 -0.0003 0.0000 -0.1726 0.0109 0.0000 -0.9032 0.0525 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0598 0.0343 3. (1.99930) BD ( 1) C 1 - O 4 ( 33.33%) 0.5773* C 1 s( 39.05%)p 1.56( 60.85%)d 0.00( 0.11%) 0.0000 0.6237 -0.0376 -0.0085 -0.5327 -0.0473 0.5652 0.0550 0.0000 0.0000 -0.0312 0.0000 0.0000 -0.0041 -0.0097 ( 66.67%) 0.8165* O 4 s( 42.14%)p 1.36( 57.36%)d 0.01( 0.50%) 0.0000 0.6488 -0.0210 0.0030 0.5139 -0.0070 -0.5562 0.0087 0.0000 0.0000 -0.0625 0.0000 0.0000 -0.0025 -0.0333 4. (1.99854) BD ( 2) C 1 - O 4 ( 33.28%) 0.5769* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0113 0.0000 -0.0307 0.0282 0.0000 0.0000 ( 66.72%) 0.8168* O 4 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0092 0.0000 0.0439 -0.0465 0.0000 0.0000 5. (1.99957) CR ( 1) C 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 6. (1.99993) CR ( 1) F 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 7. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99971) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99991) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99975) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98545) LP ( 1) F 2 s( 71.02%)p 0.41( 28.97%)d 0.00( 0.00%) -0.0002 0.8428 0.0012 0.0003 0.5372 -0.0034 -0.0343 -0.0017 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0047 0.0023 14. (1.95322) LP ( 2) F 2 s( 1.19%)p83.20( 98.74%)d 0.06( 0.07%) 0.0000 0.1089 0.0036 -0.0020 -0.1076 -0.0005 0.9878 0.0012 0.0000 0.0000 -0.0254 0.0000 0.0000 0.0078 0.0015 15. (1.87757) LP ( 3) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0033 0.0000 -0.0310 -0.0065 0.0000 0.0000 16. (1.99211) LP ( 1)Cl 3 s( 85.39%)p 0.17( 14.60%)d 0.00( 0.01%) 0.0000 -0.0003 0.9240 0.0103 -0.0003 0.0000 -0.0318 0.0022 -0.0002 -0.3807 0.0073 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0072 0.0047 17. (1.96148) LP ( 2)Cl 3 s( 0.14%)p99.99( 99.83%)d 0.21( 0.03%) 0.0000 0.0000 0.0372 0.0006 0.0002 0.0001 -0.9841 -0.0116 0.0000 0.1725 0.0030 0.0000 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0064 0.0004 18. (1.89275) LP ( 3)Cl 3 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 0.0000 0.0000 0.0000 0.0001 0.9995 0.0175 0.0000 0.0055 0.0241 0.0000 0.0000 19. (1.97364) LP ( 1) O 4 s( 57.71%)p 0.73( 42.22%)d 0.00( 0.07%) -0.0005 0.7596 0.0110 -0.0019 -0.4745 -0.0023 0.4439 0.0006 0.0000 0.0000 0.0219 0.0000 0.0000 -0.0017 0.0138 20. (1.76969) LP ( 2) O 4 s( 0.13%)p99.99( 99.52%)d 2.66( 0.35%) 0.0001 0.0360 0.0038 -0.0009 0.7115 0.0050 0.6992 0.0058 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0589 0.0007 21. (0.02742) RY*( 1) C 1 s( 4.45%)p20.61( 91.80%)d 0.84( 3.74%) 0.0000 0.0252 0.2092 -0.0113 -0.0802 0.7830 0.0369 -0.5451 0.0000 0.0000 0.1412 0.0000 0.0000 0.1232 -0.0484 22. (0.01246) RY*( 2) C 1 s( 11.17%)p 5.43( 60.69%)d 2.52( 28.15%) 0.0000 0.0274 0.3298 0.0464 0.0457 -0.4511 0.0574 -0.6309 0.0000 0.0000 0.0434 0.0000 0.0000 -0.5286 -0.0129 23. (0.00451) RY*( 3) C 1 s( 0.00%)p 1.00( 36.93%)d 1.71( 63.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 -0.6072 0.0000 0.6748 -0.4187 0.0000 0.0000 24. (0.00441) RY*( 4) C 1 s( 2.51%)p11.38( 28.51%)d27.53( 68.99%) 0.0000 0.0095 0.1237 -0.0984 -0.0243 -0.3903 -0.0260 -0.3625 0.0000 0.0000 -0.1453 0.0000 0.0000 0.8177 0.0084 25. (0.00222) RY*( 5) C 1 s( 16.97%)p 0.17( 2.91%)d 4.72( 80.12%) 0.0000 -0.0067 0.3004 -0.2818 0.0181 0.1512 -0.0045 0.0768 0.0000 0.0000 -0.8856 0.0000 0.0000 -0.1299 -0.0055 26. (0.00182) RY*( 6) C 1 s( 0.00%)p 1.00( 6.13%)d15.32( 93.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.2475 0.0000 0.6617 0.7078 0.0000 0.0000 27. (0.00131) RY*( 7) C 1 s( 68.82%)p 0.21( 14.74%)d 0.24( 16.44%) 0.0000 -0.0154 0.7743 -0.2974 -0.0149 -0.0353 0.0288 0.3809 0.0000 0.0000 0.3748 0.0000 0.0000 0.0678 -0.1390 28. (0.00003) RY*( 8) C 1 s( 54.35%)p 0.03( 1.61%)d 0.81( 44.04%) 29. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 57.12%)d 0.75( 42.88%) 30. (0.00001) RY*(10) C 1 s( 41.66%)p 0.01( 0.56%)d 1.39( 57.79%) 31. (0.00193) RY*( 1) F 2 s( 71.09%)p 0.33( 23.23%)d 0.08( 5.68%) 0.0000 0.0001 0.8431 0.0117 -0.0041 -0.3113 -0.0016 -0.3679 0.0000 0.0000 0.1247 0.0000 0.0000 0.2020 0.0213 32. (0.00051) RY*( 2) F 2 s( 0.00%)p 1.00( 95.97%)d 0.04( 4.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.9797 0.0000 0.2005 -0.0085 0.0000 0.0000 33. (0.00042) RY*( 3) F 2 s( 6.67%)p13.62( 90.84%)d 0.37( 2.49%) 0.0000 0.0010 0.2572 0.0240 -0.0021 -0.3136 0.0017 0.9000 0.0000 0.0000 0.1570 0.0000 0.0000 -0.0159 0.0013 34. (0.00009) RY*( 4) F 2 s( 20.14%)p 1.35( 27.10%)d 2.62( 52.77%) 35. (0.00006) RY*( 5) F 2 s( 4.41%)p 3.26( 14.39%)d18.40( 81.20%) 36. (0.00004) RY*( 6) F 2 s( 0.00%)p 1.00( 0.99%)d99.77( 99.01%) 37. (0.00001) RY*( 7) F 2 s( 1.34%)p21.61( 28.85%)d52.29( 69.82%) 38. (0.00000) RY*( 8) F 2 s( 92.94%)p 0.06( 5.18%)d 0.02( 1.88%) 39. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 3.14%)d30.89( 96.86%) 40. (0.00000) RY*(10) F 2 s( 3.41%)p 3.10( 10.58%)d25.22( 86.01%) 41. (0.00189) RY*( 1)Cl 3 s( 22.32%)p 2.13( 47.44%)d 1.35( 30.24%) 0.0000 0.0000 0.0213 0.4665 0.0712 0.0000 0.0126 0.0195 0.0000 0.0872 0.6829 0.0000 0.0000 0.0000 0.1865 0.0000 0.0000 0.4336 0.2821 42. (0.00107) RY*( 2)Cl 3 s( 0.00%)p 1.00( 36.64%)d 1.73( 63.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.6052 0.0000 0.0820 0.7918 0.0000 0.0000 43. (0.00071) RY*( 3)Cl 3 s( 3.53%)p 6.41( 22.65%)d20.90( 73.82%) 0.0000 0.0000 0.0075 0.1830 0.0421 0.0000 0.0153 0.4377 0.0000 0.0283 0.1839 0.0000 0.0000 0.0000 -0.8067 0.0000 0.0000 -0.2620 0.1372 44. (0.00012) RY*( 4)Cl 3 s( 3.13%)p23.30( 72.93%)d 7.65( 23.94%) 0.0000 0.0000 0.0017 0.1264 -0.1238 0.0000 -0.0145 0.7977 0.0000 0.0109 -0.3043 0.0000 0.0000 0.0000 0.2271 0.0000 0.0000 0.3725 -0.2215 45. (0.00003) RY*( 5)Cl 3 s( 0.00%)p 1.00( 3.57%)d27.02( 96.43%) 46. (0.00003) RY*( 6)Cl 3 s( 31.39%)p 0.39( 12.18%)d 1.80( 56.43%) 47. (0.00000) RY*( 7)Cl 3 s( 94.12%)p 0.02( 1.43%)d 0.05( 4.46%) 48. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 59.85%)d 0.67( 40.15%) 49. (0.00001) RY*( 9)Cl 3 s( 11.26%)p 0.81( 9.09%)d 7.08( 79.65%) 50. (0.00001) RY*(10)Cl 3 s( 34.09%)p 1.03( 35.02%)d 0.91( 30.89%) 51. (0.00199) RY*( 1) O 4 s( 8.25%)p10.00( 82.52%)d 1.12( 9.23%) 0.0000 -0.0028 0.2842 0.0416 0.0133 -0.6719 0.0167 -0.6109 0.0000 0.0000 -0.1471 0.0000 0.0000 -0.2645 -0.0258 52. (0.00098) RY*( 2) O 4 s( 0.00%)p 1.00( 97.60%)d 0.02( 2.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9879 0.0000 0.0957 -0.1217 0.0000 0.0000 53. (0.00081) RY*( 3) O 4 s( 83.88%)p 0.13( 10.56%)d 0.07( 5.56%) 0.0000 0.0015 0.9014 0.1620 0.0008 0.2977 -0.0138 0.1296 0.0000 0.0000 -0.2141 0.0000 0.0000 0.0482 0.0864 54. (0.00025) RY*( 4) O 4 s( 0.21%)p99.99( 67.64%)d99.99( 32.15%) 0.0000 0.0223 0.0368 -0.0147 0.0360 0.5017 -0.0300 -0.6500 0.0000 0.0000 0.5242 0.0000 0.0000 -0.0487 0.2107 55. (0.00010) RY*( 5) O 4 s( 11.21%)p 0.64( 7.15%)d 7.28( 81.64%) 0.0000 -0.0038 -0.1139 0.3149 0.0282 0.2249 0.0450 0.1344 0.0000 0.0000 -0.0830 0.0000 0.0000 -0.8963 -0.0778 56. (0.00006) RY*( 6) O 4 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 57. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 2.66%)d36.61( 97.34%) 58. (0.00001) RY*( 8) O 4 s( 89.00%)p 0.01( 1.02%)d 0.11( 9.98%) 59. (0.00001) RY*( 9) O 4 s( 6.69%)p 4.21( 28.17%)d 9.74( 65.14%) 60. (0.00001) RY*(10) O 4 s( 0.79%)p 4.88( 3.84%)d99.99( 95.38%) 61. (0.14447) BD*( 1) C 1 - F 2 ( 72.89%) 0.8537* C 1 s( 29.41%)p 2.39( 70.19%)d 0.01( 0.40%) 0.0000 -0.5421 0.0049 0.0124 -0.8173 -0.0536 -0.1759 -0.0112 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0565 0.0241 ( 27.11%) -0.5207* F 2 s( 27.78%)p 2.60( 72.13%)d 0.00( 0.08%) 0.0000 -0.5270 0.0086 0.0002 0.8361 -0.0059 0.1491 -0.0011 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0237 0.0131 62. (0.15247) BD*( 1) C 1 -Cl 3 ( 55.39%) 0.7442* C 1 s( 31.62%)p 2.16( 68.16%)d 0.01( 0.22%) 0.0000 -0.5609 -0.0378 -0.0124 0.1963 0.0065 0.8019 0.0002 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0433 0.0163 ( 44.61%) -0.6679*Cl 3 s( 14.63%)p 5.80( 84.84%)d 0.04( 0.53%) 0.0000 0.0000 -0.3797 0.0466 -0.0003 0.0000 -0.1726 0.0109 0.0000 -0.9032 0.0525 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0598 0.0343 63. (0.03271) BD*( 1) C 1 - O 4 ( 66.67%) 0.8165* C 1 s( 39.05%)p 1.56( 60.85%)d 0.00( 0.11%) 0.0000 0.6237 -0.0376 -0.0085 -0.5327 -0.0473 0.5652 0.0550 0.0000 0.0000 -0.0312 0.0000 0.0000 -0.0041 -0.0097 ( 33.33%) -0.5773* O 4 s( 42.14%)p 1.36( 57.36%)d 0.01( 0.50%) 0.0000 0.6488 -0.0210 0.0030 0.5139 -0.0070 -0.5562 0.0087 0.0000 0.0000 -0.0625 0.0000 0.0000 -0.0025 -0.0333 64. (0.22212) BD*( 2) C 1 - O 4 ( 66.72%) 0.8168* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0113 0.0000 -0.0307 0.0282 0.0000 0.0000 ( 33.28%) -0.5769* O 4 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0092 0.0000 0.0439 -0.0465 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1) C 1 - F 2 90.0 9.0 90.0 12.1 3.1 90.0 190.1 1.1 2. BD ( 1) C 1 -Cl 3 90.0 259.8 90.0 255.8 4.0 -- -- -- 4. BD ( 2) C 1 - O 4 90.0 133.7 0.0 0.0 90.0 0.0 0.0 90.0 13. LP ( 1) F 2 -- -- 90.0 356.1 -- -- -- -- 14. LP ( 2) F 2 -- -- 90.0 96.2 -- -- -- -- 15. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 3 -- -- 90.0 170.0 -- -- -- -- 18. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 137.0 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 44.5 -- -- -- -- 61. BD*( 1) C 1 - F 2 90.0 9.0 90.0 12.1 3.1 90.0 190.1 1.1 62. BD*( 1) C 1 -Cl 3 90.0 259.8 90.0 255.8 4.0 -- -- -- 64. BD*( 2) C 1 - O 4 90.0 133.7 0.0 0.0 90.0 0.0 0.0 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) C 1 - F 2 / 21. RY*( 1) C 1 0.53 1.77 0.028 1. BD ( 1) C 1 - F 2 / 62. BD*( 1) C 1 -Cl 3 0.78 1.15 0.028 2. BD ( 1) C 1 -Cl 3 / 22. RY*( 2) C 1 0.81 1.88 0.035 2. BD ( 1) C 1 -Cl 3 / 51. RY*( 1) O 4 1.51 2.07 0.050 2. BD ( 1) C 1 -Cl 3 / 61. BD*( 1) C 1 - F 2 3.28 0.97 0.052 3. BD ( 1) C 1 - O 4 / 21. RY*( 1) C 1 1.41 1.88 0.046 4. BD ( 2) C 1 - O 4 / 42. RY*( 2)Cl 3 0.70 1.12 0.025 4. BD ( 2) C 1 - O 4 / 64. BD*( 2) C 1 - O 4 1.19 0.40 0.021 5. CR ( 1) C 1 / 54. RY*( 4) O 4 0.67 11.66 0.079 5. CR ( 1) C 1 / 61. BD*( 1) C 1 - F 2 1.31 10.56 0.109 5. CR ( 1) C 1 / 62. BD*( 1) C 1 -Cl 3 0.68 10.42 0.078 5. CR ( 1) C 1 / 63. BD*( 1) C 1 - O 4 0.79 10.93 0.084 6. CR ( 1) F 2 / 21. RY*( 1) C 1 1.41 25.20 0.169 6. CR ( 1) F 2 / 22. RY*( 2) C 1 1.54 25.64 0.178 8. CR ( 2)Cl 3 / 22. RY*( 2) C 1 1.47 11.92 0.118 8. CR ( 2)Cl 3 / 63. BD*( 1) C 1 - O 4 1.03 11.39 0.097 12. CR ( 1) O 4 / 21. RY*( 1) C 1 6.83 19.62 0.329 12. CR ( 1) O 4 / 62. BD*( 1) C 1 -Cl 3 0.73 19.01 0.110 13. LP ( 1) F 2 / 21. RY*( 1) C 1 3.48 1.78 0.070 13. LP ( 1) F 2 / 22. RY*( 2) C 1 3.56 2.22 0.079 13. LP ( 1) F 2 / 24. RY*( 4) C 1 0.95 3.10 0.049 13. LP ( 1) F 2 / 27. RY*( 7) C 1 0.53 3.19 0.037 13. LP ( 1) F 2 / 63. BD*( 1) C 1 - O 4 2.10 1.68 0.053 14. LP ( 2) F 2 / 22. RY*( 2) C 1 1.03 1.60 0.036 14. LP ( 2) F 2 / 25. RY*( 5) C 1 0.76 3.01 0.043 14. LP ( 2) F 2 / 62. BD*( 1) C 1 -Cl 3 11.43 0.54 0.072 14. LP ( 2) F 2 / 63. BD*( 1) C 1 - O 4 8.30 1.06 0.084 15. LP ( 3) F 2 / 23. RY*( 3) C 1 1.21 2.06 0.046 15. LP ( 3) F 2 / 26. RY*( 6) C 1 1.63 2.18 0.055 15. LP ( 3) F 2 / 64. BD*( 2) C 1 - O 4 34.77 0.40 0.109 16. LP ( 1)Cl 3 / 22. RY*( 2) C 1 1.41 2.07 0.048 16. LP ( 1)Cl 3 / 27. RY*( 7) C 1 1.25 3.04 0.055 16. LP ( 1)Cl 3 / 63. BD*( 1) C 1 - O 4 1.99 1.53 0.050 17. LP ( 2)Cl 3 / 21. RY*( 1) C 1 0.85 1.04 0.027 17. LP ( 2)Cl 3 / 61. BD*( 1) C 1 - F 2 8.39 0.57 0.063 17. LP ( 2)Cl 3 / 63. BD*( 1) C 1 - O 4 5.84 0.94 0.066 18. LP ( 3)Cl 3 / 26. RY*( 6) C 1 0.73 2.08 0.036 18. LP ( 3)Cl 3 / 64. BD*( 2) C 1 - O 4 22.64 0.30 0.076 19. LP ( 1) O 4 / 21. RY*( 1) C 1 16.16 1.43 0.136 19. LP ( 1) O 4 / 22. RY*( 2) C 1 1.07 1.87 0.040 19. LP ( 1) O 4 / 25. RY*( 5) C 1 1.04 3.28 0.053 19. LP ( 1) O 4 / 27. RY*( 7) C 1 0.90 2.84 0.045 19. LP ( 1) O 4 / 61. BD*( 1) C 1 - F 2 1.91 0.96 0.039 19. LP ( 1) O 4 / 62. BD*( 1) C 1 -Cl 3 2.59 0.82 0.042 20. LP ( 2) O 4 / 22. RY*( 2) C 1 2.24 1.44 0.054 20. LP ( 2) O 4 / 24. RY*( 4) C 1 3.14 2.32 0.081 20. LP ( 2) O 4 / 55. RY*( 5) O 4 1.19 2.18 0.048 20. LP ( 2) O 4 / 61. BD*( 1) C 1 - F 2 40.76 0.53 0.134 20. LP ( 2) O 4 / 62. BD*( 1) C 1 -Cl 3 40.56 0.39 0.114 61. BD*( 1) C 1 - F 2 / 21. RY*( 1) C 1 1.28 0.47 0.075 61. BD*( 1) C 1 - F 2 / 22. RY*( 2) C 1 2.18 0.91 0.142 61. BD*( 1) C 1 - F 2 / 24. RY*( 4) C 1 0.82 1.80 0.126 61. BD*( 1) C 1 - F 2 / 28. RY*( 8) C 1 0.97 1.67 0.133 61. BD*( 1) C 1 - F 2 / 31. RY*( 1) F 2 0.91 1.86 0.136 61. BD*( 1) C 1 - F 2 / 37. RY*( 7) F 2 0.63 1.66 0.107 61. BD*( 1) C 1 - F 2 / 63. BD*( 1) C 1 - O 4 1.00 0.38 0.058 62. BD*( 1) C 1 -Cl 3 / 28. RY*( 8) C 1 0.59 1.81 0.105 62. BD*( 1) C 1 -Cl 3 / 41. RY*( 1)Cl 3 5.90 0.52 0.178 62. BD*( 1) C 1 -Cl 3 / 49. RY*( 9)Cl 3 0.68 1.13 0.090 62. BD*( 1) C 1 -Cl 3 / 61. BD*( 1) C 1 - F 2 1.21 0.14 0.030 62. BD*( 1) C 1 -Cl 3 / 63. BD*( 1) C 1 - O 4 0.89 0.52 0.063 64. BD*( 2) C 1 - O 4 / 23. RY*( 3) C 1 2.12 1.65 0.157 64. BD*( 2) C 1 - O 4 / 52. RY*( 2) O 4 0.82 1.05 0.078 64. BD*( 2) C 1 - O 4 / 57. RY*( 7) O 4 0.68 1.82 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CFOCl) 1. BD ( 1) C 1 - F 2 1.99412 -1.08008 62(g),21(g) 2. BD ( 1) C 1 -Cl 3 1.98617 -0.75712 61(g),51(v),22(g),62(g) 3. BD ( 1) C 1 - O 4 1.99930 -1.18934 21(g) 4. BD ( 2) C 1 - O 4 1.99854 -0.45523 64(g),42(v) 5. CR ( 1) C 1 1.99957 -10.34335 61(g),63(g),62(g),54(v) 6. CR ( 1) F 2 1.99993 -24.51119 22(v),21(v) 7. CR ( 1)Cl 3 2.00000 -100.04329 8. CR ( 2)Cl 3 1.99971 -10.79708 22(v),63(v) 9. CR ( 3)Cl 3 1.99998 -7.25905 10. CR ( 4)Cl 3 1.99991 -7.26773 11. CR ( 5)Cl 3 1.99999 -7.26002 12. CR ( 1) O 4 1.99975 -18.93554 21(v),62(v) 13. LP ( 1) F 2 1.98545 -1.09102 22(v),21(v),63(v),24(v) 27(v),62(v) 14. LP ( 2) F 2 1.95322 -0.47063 62(v),63(v),22(v),25(v) 15. LP ( 3) F 2 1.87757 -0.46032 64(v),26(v),23(v) 16. LP ( 1)Cl 3 1.99211 -0.94504 63(v),22(v),27(v) 17. LP ( 2)Cl 3 1.96148 -0.35520 61(v),63(v),21(v) 18. LP ( 3)Cl 3 1.89275 -0.35713 64(v),26(v) 19. LP ( 1) O 4 1.97364 -0.74244 21(v),62(v),61(v),22(v) 25(v),27(v) 20. LP ( 2) O 4 1.76969 -0.31388 61(v),62(v),24(v),22(v) 55(g) 21. RY*( 1) C 1 0.02742 0.68740 22. RY*( 2) C 1 0.01246 1.12458 23. RY*( 3) C 1 0.00451 1.59881 24. RY*( 4) C 1 0.00441 2.01042 25. RY*( 5) C 1 0.00222 2.53758 26. RY*( 6) C 1 0.00182 1.71953 27. RY*( 7) C 1 0.00131 2.09462 28. RY*( 8) C 1 0.00003 1.88022 29. RY*( 9) C 1 0.00001 1.18336 30. RY*( 10) C 1 0.00001 2.21010 31. RY*( 1) F 2 0.00193 2.07442 32. RY*( 2) F 2 0.00051 1.22725 33. RY*( 3) F 2 0.00042 1.42306 34. RY*( 4) F 2 0.00009 1.74829 35. RY*( 5) F 2 0.00006 2.18331 36. RY*( 6) F 2 0.00004 1.80126 37. RY*( 7) F 2 0.00001 1.87087 38. RY*( 8) F 2 0.00000 3.97733 39. RY*( 9) F 2 0.00000 1.94894 40. RY*( 10) F 2 0.00000 1.88029 41. RY*( 1)Cl 3 0.00189 0.59391 42. RY*( 2)Cl 3 0.00107 0.66371 43. RY*( 3)Cl 3 0.00071 0.90535 44. RY*( 4)Cl 3 0.00012 0.71165 45. RY*( 5)Cl 3 0.00003 0.81553 46. RY*( 6)Cl 3 0.00003 0.96216 47. RY*( 7)Cl 3 0.00000 3.86034 48. RY*( 8)Cl 3 0.00000 0.67486 49. RY*( 9)Cl 3 0.00001 1.19839 50. RY*( 10)Cl 3 0.00001 0.55389 51. RY*( 1) O 4 0.00199 1.31478 52. RY*( 2) O 4 0.00098 0.99459 53. RY*( 3) O 4 0.00081 1.96381 54. RY*( 4) O 4 0.00025 1.31210 55. RY*( 5) O 4 0.00010 1.87063 56. RY*( 6) O 4 0.00006 1.73996 57. RY*( 7) O 4 0.00000 1.76371 58. RY*( 8) O 4 0.00001 3.19219 59. RY*( 9) O 4 0.00001 1.98690 60. RY*( 10) O 4 0.00001 1.93911 61. BD*( 1) C 1 - F 2 0.14447 0.21306 22(g),21(g),28(g),31(g) 63(g),24(g),37(g),62(g) 62. BD*( 1) C 1 -Cl 3 0.15247 0.07328 41(g),63(g),49(g),61(g) 28(g) 63. BD*( 1) C 1 - O 4 0.03271 0.58868 64. BD*( 2) C 1 - O 4 0.22212 -0.05618 23(g),52(g),57(g) ------------------------------- Total Lewis 39.38289 ( 98.4572%) Valence non-Lewis 0.55177 ( 1.3794%) Rydberg non-Lewis 0.06534 ( 0.1634%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d,p)|C1Cl1F1O1|VHP115 |18-Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||VHP_EXTRA_MOLECULE_POP||0,1|C,-1.34579 20091,0.1738877865,-0.34934634|F,-0.8062934712,-1.040416605,-0.3493463 4|Cl,-3.0920705921,0.0303916757,-0.34934634|O,-0.7312753077,1.18212627 28,-0.34934634||Version=EM64W-G09RevD.01|State=1-A'|HF=-673.3604526|RM SD=4.656e-009|RMSF=2.560e-004|Dipole=-0.2665278,-0.3350274,0.|Quadrupo le=0.0688279,-1.2467412,1.1779134,-0.8629675,0.,0.|PG=CS [SG(C1Cl1F1O1 )]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 16:39:02 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\intro to molecular modelling 2\VHP_EXTRA_MOLECULE_POP.chk" ---------------------- VHP_EXTRA_MOLECULE_POP ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3457920091,0.1738877865,-0.34934634 F,0,-0.8062934712,-1.040416605,-0.34934634 Cl,0,-3.0920705921,0.0303916757,-0.34934634 O,0,-0.7312753077,1.1821262728,-0.34934634 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3288 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7522 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2573 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.683 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 126.0597 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345792 0.173888 -0.349346 2 9 0 -0.806293 -1.040417 -0.349346 3 17 0 -3.092071 0.030392 -0.349346 4 8 0 -0.731275 1.182126 -0.349346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 F 1.328756 0.000000 3 Cl 1.752164 2.524165 0.000000 4 O 1.180752 2.223809 2.626756 0.000000 Stoichiometry CClFO Framework group CS[SG(CClFO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.515222 0.000000 2 9 0 1.312229 0.724142 0.000000 3 17 0 -0.310618 -1.209190 0.000000 4 8 0 -0.816195 1.368452 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6859327 5.1721288 3.5852965 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.4298182539 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 64 RedAO= T EigKep= 6.77D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\intro to molecular modelling 2\VHP_EXTRA_MOLECULE_POP.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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=3341733. 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) = -673.360452628 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=3312028. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.87D-15 6.67D-09 XBig12= 3.13D+01 3.35D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.87D-15 6.67D-09 XBig12= 5.19D+00 7.18D-01. 12 vectors produced by pass 2 Test12= 5.87D-15 6.67D-09 XBig12= 8.90D-02 9.02D-02. 12 vectors produced by pass 3 Test12= 5.87D-15 6.67D-09 XBig12= 1.83D-03 1.05D-02. 12 vectors produced by pass 4 Test12= 5.87D-15 6.67D-09 XBig12= 1.58D-05 8.80D-04. 12 vectors produced by pass 5 Test12= 5.87D-15 6.67D-09 XBig12= 2.26D-08 3.50D-05. 5 vectors produced by pass 6 Test12= 5.87D-15 6.67D-09 XBig12= 1.95D-11 7.94D-07. 2 vectors produced by pass 7 Test12= 5.87D-15 6.67D-09 XBig12= 1.63D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 22.33 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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59114 -24.77114 -19.20963 -10.42767 -9.50900 Alpha occ. eigenvalues -- -7.27307 -7.26347 -7.26211 -1.29456 -1.11803 Alpha occ. eigenvalues -- -0.89516 -0.65931 -0.56400 -0.54092 -0.52654 Alpha occ. eigenvalues -- -0.44432 -0.42050 -0.37414 -0.35950 -0.33734 Alpha virt. eigenvalues -- -0.04214 -0.00801 0.16785 0.24429 0.35069 Alpha virt. eigenvalues -- 0.40694 0.41658 0.42541 0.49084 0.49235 Alpha virt. eigenvalues -- 0.63373 0.78210 0.80647 0.80747 0.81998 Alpha virt. eigenvalues -- 0.82420 0.93504 0.96323 0.98909 1.02739 Alpha virt. eigenvalues -- 1.13486 1.22453 1.27588 1.38870 1.48145 Alpha virt. eigenvalues -- 1.52975 1.66124 1.76706 1.77805 1.77946 Alpha virt. eigenvalues -- 1.83931 1.86266 1.92361 2.13252 2.33239 Alpha virt. eigenvalues -- 2.55322 2.62100 2.81581 2.90066 3.04293 Alpha virt. eigenvalues -- 3.84705 4.05663 4.26948 4.47318 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59114 -24.77114 -19.20963 -10.42767 -9.50900 1 1 C 1S 0.00000 0.00000 0.00000 0.99298 -0.00018 2 2S 0.00009 0.00036 0.00038 0.04774 0.00011 3 2PX -0.00002 0.00066 0.00017 0.00097 0.00011 4 2PY -0.00008 0.00021 -0.00017 0.00011 0.00043 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00016 -0.00033 -0.00333 -0.00637 0.00243 7 3PX -0.00003 -0.00082 0.00215 -0.00008 -0.00058 8 3PY -0.00019 -0.00033 -0.00259 0.00420 0.00058 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00043 -0.00059 -0.00795 -0.00049 11 4YY -0.00009 0.00002 -0.00060 -0.00884 -0.00110 12 4ZZ -0.00001 -0.00006 -0.00002 -0.00950 -0.00014 13 4XY -0.00002 0.00005 0.00064 -0.00035 -0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S -0.00001 0.99297 0.00002 0.00002 -0.00009 17 2S -0.00007 0.01953 0.00013 0.00057 -0.00054 18 2PX 0.00002 -0.00075 0.00001 -0.00012 0.00001 19 2PY 0.00000 -0.00013 -0.00007 0.00008 0.00015 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00022 0.01559 -0.00046 -0.00177 0.00154 22 3PX -0.00006 0.00037 -0.00009 0.00185 -0.00020 23 3PY 0.00005 0.00008 0.00033 -0.00030 -0.00076 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00005 -0.00855 0.00010 -0.00067 -0.00029 26 4YY -0.00005 -0.00807 0.00007 0.00048 -0.00025 27 4ZZ -0.00007 -0.00808 0.00007 0.00060 -0.00044 28 4XY -0.00001 -0.00010 0.00011 -0.00017 0.00016 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 Cl 1S 0.99600 0.00000 0.00000 -0.00001 -0.28466 32 2S 0.01517 0.00002 0.00001 -0.00006 1.02216 33 2PX 0.00001 0.00000 0.00001 0.00001 0.00112 34 2PY 0.00005 0.00001 0.00000 0.00003 0.00551 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02104 0.00012 0.00002 0.00003 0.07416 37 3PX -0.00001 0.00003 -0.00005 -0.00001 0.00026 38 3PY -0.00004 0.00000 0.00000 -0.00002 0.00118 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4S 0.00150 -0.00044 -0.00063 0.00374 -0.01272 41 4PX -0.00001 -0.00006 -0.00038 0.00054 -0.00016 42 4PY -0.00002 -0.00028 -0.00030 0.00219 -0.00137 43 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5XX 0.00757 0.00001 -0.00001 -0.00024 -0.01675 45 5YY 0.00756 -0.00004 0.00003 -0.00035 -0.01599 46 5ZZ 0.00757 0.00006 0.00005 -0.00025 -0.01671 47 5XY 0.00000 -0.00003 -0.00008 0.00000 0.00022 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 O 1S -0.00001 0.00001 0.99273 -0.00020 0.00001 51 2S -0.00003 0.00011 0.02569 0.00045 0.00003 52 2PX -0.00001 -0.00003 0.00096 0.00017 0.00016 53 2PY 0.00001 0.00000 -0.00101 -0.00003 0.00004 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00020 -0.00036 0.01451 -0.00323 -0.00078 56 3PX 0.00011 -0.00003 0.00132 -0.00176 -0.00037 57 3PY 0.00002 0.00024 -0.00130 0.00077 -0.00039 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00002 -0.00006 -0.00784 0.00009 0.00004 60 4YY -0.00006 -0.00001 -0.00782 0.00024 0.00022 61 4ZZ -0.00003 0.00008 -0.00823 0.00032 -0.00011 62 4XY -0.00001 0.00006 -0.00043 0.00005 -0.00009 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.27307 -7.26347 -7.26211 -1.29456 -1.11803 1 1 C 1S -0.00003 0.00000 0.00004 -0.08062 -0.10485 2 2S 0.00150 0.00000 0.00020 0.15218 0.21382 3 2PX 0.00018 0.00000 -0.00029 0.09875 -0.18587 4 2PY 0.00052 0.00000 0.00003 0.02890 0.14015 5 2PZ 0.00000 -0.00026 0.00000 0.00000 0.00000 6 3S -0.00151 0.00000 0.00088 0.04132 0.05796 7 3PX -0.00014 0.00000 -0.00157 -0.00365 0.00629 8 3PY 0.00516 0.00000 0.00089 -0.01551 -0.03665 9 3PZ 0.00000 0.00103 0.00000 0.00000 0.00000 10 4XX -0.00058 0.00000 0.00018 0.02061 -0.01043 11 4YY -0.00232 0.00000 -0.00018 -0.01170 0.00695 12 4ZZ 0.00034 0.00000 0.00007 -0.01601 -0.01880 13 4XY -0.00029 0.00000 0.00052 0.00261 -0.02695 14 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00040 0.00000 0.00000 0.00000 16 2 F 1S -0.00010 0.00000 -0.00020 -0.21404 0.05665 17 2S 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0.00000 0.00000 0.00000 2.07916 51 2S 0.00000 0.00000 0.00000 0.00000 -0.04306 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00004 0.00000 0.00000 -0.04020 56 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 57 3PY -0.00003 0.00016 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00037 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00037 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00046 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.51379 52 2PX 0.00000 0.70894 53 2PY 0.00000 0.00000 0.69272 54 2PZ 0.00000 0.00000 0.00000 0.58894 55 3S 0.44413 0.00000 0.00000 0.00000 0.78192 56 3PX 0.00000 0.20586 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.19684 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.18669 0.00000 59 4XX -0.00556 0.00000 0.00000 0.00000 -0.01329 60 4YY -0.00532 0.00000 0.00000 0.00000 -0.01458 61 4ZZ -0.00314 0.00000 0.00000 0.00000 -0.00386 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.24451 57 3PY 0.00000 0.23285 58 3PZ 0.00000 0.00000 0.23842 59 4XX 0.00000 0.00000 0.00000 0.00251 60 4YY 0.00000 0.00000 0.00000 -0.00022 0.00278 61 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00003 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00032 62 4XY 0.00000 0.00144 63 4XZ 0.00000 0.00000 0.00121 64 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71733 3 2PX 0.63989 4 2PY 0.69168 5 2PZ 0.54198 6 3S 0.33078 7 3PX 0.09068 8 3PY 0.14266 9 3PZ 0.27758 10 4XX 0.02908 11 4YY 0.02928 12 4ZZ -0.03120 13 4XY 0.03594 14 4XZ 0.02183 15 4YZ 0.01419 16 2 F 1S 1.99322 17 2S 0.96079 18 2PX 0.94871 19 2PY 1.20313 20 2PZ 1.15158 21 3S 0.93791 22 3PX 0.52888 23 3PY 0.69917 24 3PZ 0.70722 25 4XX 0.03475 26 4YY 0.00986 27 4ZZ 0.01007 28 4XY 0.00411 29 4XZ 0.00483 30 4YZ 0.00025 31 3 Cl 1S 1.99865 32 2S 1.98782 33 2PX 1.99257 34 2PY 1.98845 35 2PZ 1.99224 36 3S 1.47973 37 3PX 1.34053 38 3PY 0.97516 39 3PZ 1.29484 40 4S 0.50541 41 4PX 0.58789 42 4PY 0.22563 43 4PZ 0.60766 44 5XX -0.02097 45 5YY 0.01727 46 5ZZ -0.01887 47 5XY 0.00492 48 5XZ 0.00017 49 5YZ 0.00413 50 4 O 1S 1.99261 51 2S 0.91852 52 2PX 1.02371 53 2PY 1.00317 54 2PZ 0.84214 55 3S 0.99236 56 3PX 0.52697 57 3PY 0.48819 58 3PZ 0.52699 59 4XX -0.00537 60 4YY -0.00433 61 4ZZ -0.00764 62 4XY 0.00896 63 4XZ 0.00591 64 4YZ 0.00647 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.440194 0.270380 0.265955 0.547087 2 F 0.270380 9.038862 -0.061285 -0.053481 3 Cl 0.265955 -0.061285 16.830725 -0.072156 4 O 0.547087 -0.053481 -0.072156 7.897218 Mulliken charges: 1 1 C 0.476384 2 F -0.194477 3 Cl 0.036761 4 O -0.318668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476384 2 F -0.194477 3 Cl 0.036761 4 O -0.318668 APT charges: 1 1 C 1.513293 2 F -0.528891 3 Cl -0.323298 4 O -0.661104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.513293 2 F -0.528891 3 Cl -0.323298 4 O -0.661104 Electronic spatial extent (au): = 307.6351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6486 Y= -0.8737 Z= 0.0000 Tot= 1.0882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0488 YY= -28.6679 ZZ= -26.4818 XY= 1.4470 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9826 YY= -0.6017 ZZ= 1.5843 XY= 1.4470 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7928 YYY= -1.4820 ZZZ= 0.0000 XYY= 3.0197 XXY= 0.3962 XXZ= 0.0000 XZZ= 2.1395 YZZ= 2.8610 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.0862 YYYY= -206.0335 ZZZZ= -23.2682 XXXY= -8.5077 XXXZ= 0.0000 YYYX= -3.7556 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.5016 XXZZ= -20.3481 YYZZ= -39.1378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2623 N-N= 1.504298182539D+02 E-N=-1.897912969948D+03 KE= 6.703538820330D+02 Symmetry A' KE= 6.145032440110D+02 Symmetry A" KE= 5.585063802198D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591137 136.906864 2 O -24.771139 37.081999 3 O -19.209626 29.027658 4 O -10.427668 15.889513 5 O -9.509002 21.546706 6 O -7.273067 20.531792 7 O -7.263467 20.554063 8 O -7.262107 20.554369 9 O -1.294561 3.549597 10 O -1.118032 2.869402 11 O -0.895165 2.916645 12 O -0.659309 3.042834 13 O -0.564002 2.440634 14 O -0.540918 2.308157 15 O -0.526535 2.727730 16 O -0.444319 3.004177 17 O -0.420502 2.658834 18 O -0.374139 2.502737 19 O -0.359502 2.404264 20 O -0.337340 2.658967 21 V -0.042140 2.432036 22 V -0.008007 2.872929 23 V 0.167850 2.707296 24 V 0.244285 1.750904 25 V 0.350694 2.319346 26 V 0.406938 2.877438 27 V 0.416575 2.602936 28 V 0.425408 2.674054 29 V 0.490843 1.995402 30 V 0.492350 2.412751 31 V 0.633732 3.361993 32 V 0.782104 2.775320 33 V 0.806472 2.303401 34 V 0.807474 2.798851 35 V 0.819982 2.632850 36 V 0.824202 2.633260 37 V 0.935040 2.775262 38 V 0.963233 3.433956 39 V 0.989088 2.648632 40 V 1.027390 3.430212 41 V 1.134859 3.226153 42 V 1.224527 4.178954 43 V 1.275878 3.832781 44 V 1.388700 2.744580 45 V 1.481445 2.791411 46 V 1.529751 3.202484 47 V 1.661240 3.128207 48 V 1.767057 3.435865 49 V 1.778045 3.598899 50 V 1.779464 2.840121 51 V 1.839314 3.028823 52 V 1.862661 3.482877 53 V 1.923611 3.365179 54 V 2.132520 3.756637 55 V 2.332385 3.675215 56 V 2.553220 4.884135 57 V 2.620997 3.929151 58 V 2.815808 4.879527 59 V 2.900660 5.410751 60 V 3.042934 5.215501 61 V 3.847053 10.570202 62 V 4.056625 12.085137 63 V 4.269475 12.919046 64 V 4.473178 12.464961 Total kinetic energy from orbitals= 6.703538820330D+02 Exact polarizability: 20.764 -0.250 33.355 0.000 0.000 12.872 Approx polarizability: 33.747 -3.484 54.391 0.000 0.000 17.999 ******************************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: VHP_EXTRA_MOLECULE_POP Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99957 -10.34336 2 C 1 S Val( 2S) 0.80854 -0.30482 3 C 1 S Ryd( 3S) 0.00515 1.30656 4 C 1 S Ryd( 4S) 0.00052 2.98234 5 C 1 px Val( 2p) 0.65168 -0.07441 6 C 1 px Ryd( 3p) 0.01992 0.57254 7 C 1 py Val( 2p) 0.84227 -0.15278 8 C 1 py Ryd( 3p) 0.01514 0.63458 9 C 1 pz Val( 2p) 0.81314 -0.21387 10 C 1 pz Ryd( 3p) 0.00224 0.49269 11 C 1 dxy Ryd( 3d) 0.00291 2.36696 12 C 1 dxz Ryd( 3d) 0.00262 2.07291 13 C 1 dyz Ryd( 3d) 0.00168 1.94153 14 C 1 dx2y2 Ryd( 3d) 0.00562 2.50645 15 C 1 dz2 Ryd( 3d) 0.00079 2.23512 16 F 2 S Cor( 1S) 1.99993 -24.51029 17 F 2 S Val( 2S) 1.84797 -1.32985 18 F 2 S Ryd( 3S) 0.00142 1.80654 19 F 2 S Ryd( 4S) 0.00002 3.71529 20 F 2 px Val( 2p) 1.63901 -0.48489 21 F 2 px Ryd( 3p) 0.00031 1.55298 22 F 2 py Val( 2p) 1.94152 -0.46043 23 F 2 py Ryd( 3p) 0.00061 1.39157 24 F 2 pz Val( 2p) 1.87567 -0.45939 25 F 2 pz Ryd( 3p) 0.00051 1.21815 26 F 2 dxy Ryd( 3d) 0.00153 2.12038 27 F 2 dxz Ryd( 3d) 0.00183 1.96858 28 F 2 dyz Ryd( 3d) 0.00011 1.78980 29 F 2 dx2y2 Ryd( 3d) 0.00119 2.52688 30 F 2 dz2 Ryd( 3d) 0.00028 2.04494 31 Cl 3 S Cor( 1S) 2.00000 -100.04328 32 Cl 3 S Cor( 2S) 1.99971 -10.79614 33 Cl 3 S Val( 3S) 1.87227 -1.00893 34 Cl 3 S Ryd( 4S) 0.00277 0.55090 35 Cl 3 S Ryd( 5S) 0.00002 4.18208 36 Cl 3 px Cor( 2p) 1.99998 -7.25901 37 Cl 3 px Val( 3p) 1.93640 -0.35331 38 Cl 3 px Ryd( 4p) 0.00062 0.45418 39 Cl 3 py Cor( 2p) 1.99991 -7.26776 40 Cl 3 py Val( 3p) 1.30143 -0.32424 41 Cl 3 py Ryd( 4p) 0.00352 0.45898 42 Cl 3 pz Cor( 2p) 1.99999 -7.26003 43 Cl 3 pz Val( 3p) 1.89101 -0.35689 44 Cl 3 pz Ryd( 4p) 0.00097 0.44300 45 Cl 3 dxy Ryd( 3d) 0.00168 1.15380 46 Cl 3 dxz Ryd( 3d) 0.00009 0.82917 47 Cl 3 dyz Ryd( 3d) 0.00177 0.88169 48 Cl 3 dx2y2 Ryd( 3d) 0.00440 1.09567 49 Cl 3 dz2 Ryd( 3d) 0.00137 0.90745 50 O 4 S Cor( 1S) 1.99976 -18.93386 51 O 4 S Val( 2S) 1.70670 -0.96565 52 O 4 S Ryd( 3S) 0.00157 1.79868 53 O 4 S Ryd( 4S) 0.00007 3.40551 54 O 4 px Val( 2p) 1.69518 -0.34505 55 O 4 px Ryd( 3p) 0.00118 1.12676 56 O 4 py Val( 2p) 1.66980 -0.34801 57 O 4 py Ryd( 3p) 0.00101 1.12539 58 O 4 pz Val( 2p) 1.40142 -0.30135 59 O 4 pz Ryd( 3p) 0.00092 0.95231 60 O 4 dxy Ryd( 3d) 0.00650 2.29761 61 O 4 dxz Ryd( 3d) 0.00281 1.77010 62 O 4 dyz Ryd( 3d) 0.00320 1.77422 63 O 4 dx2y2 Ryd( 3d) 0.00639 1.89895 64 O 4 dz2 Ryd( 3d) 0.00189 1.92774 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.82820 1.99957 3.11563 0.05660 5.17180 F 2 -0.31189 1.99993 7.30416 0.00780 9.31189 Cl 3 -0.01791 9.99959 7.00112 0.01720 17.01791 O 4 -0.49840 1.99976 6.47310 0.02554 8.49840 ======================================================================= * Total * 0.00000 15.99884 23.89401 0.10715 40.00000 Natural Population -------------------------------------------------------- Core 15.99884 ( 99.9927% of 16) Valence 23.89401 ( 99.5584% of 24) Natural Minimal Basis 39.89285 ( 99.7321% of 40) Natural Rydberg Basis 0.10715 ( 0.2679% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.81)2p( 2.31)3S( 0.01)3p( 0.04)3d( 0.01) F 2 [core]2S( 1.85)2p( 5.46) Cl 3 [core]3S( 1.87)3p( 5.13)3d( 0.01)4p( 0.01) O 4 [core]2S( 1.71)2p( 4.77)3d( 0.02) 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 39.15603 0.84397 8 5 0 7 5 4 0.16 2(2) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 3(3) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 4(4) 1.90 38.67134 1.32866 8 5 0 7 5 4 0.16 5(5) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 6(6) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 7(7) 1.90 38.67134 1.32866 8 5 0 7 5 4 0.16 8(8) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 9(9) 1.90 38.68466 1.31534 8 7 0 5 4 4 0.13 10(1) 1.80 39.15603 0.84397 8 5 0 7 1 4 0.16 11(2) 1.80 38.54941 1.45059 8 5 0 7 1 3 1.04 12(3) 1.80 39.15603 0.84397 8 5 0 7 1 4 0.16 13(1) 1.70 39.38289 0.61711 8 4 0 8 0 3 0.16 14(2) 1.70 39.38289 0.61711 8 4 0 8 0 3 0.16 15(1) 1.60 39.38289 0.61711 8 4 0 8 0 3 0.16 16(2) 1.60 39.38289 0.61711 8 4 0 8 0 3 0.16 17(1) 1.50 39.38289 0.61711 8 4 0 8 0 3 0.16 18(2) 1.50 39.38289 0.61711 8 4 0 8 0 3 0.16 19(1) 1.70 39.38289 0.61711 8 4 0 8 0 3 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99884 ( 99.993% of 16) Valence Lewis 23.38405 ( 97.434% of 24) ================== ============================ Total Lewis 39.38289 ( 98.457% of 40) ----------------------------------------------------- Valence non-Lewis 0.55177 ( 1.379% of 40) Rydberg non-Lewis 0.06534 ( 0.163% of 40) ================== ============================ Total non-Lewis 0.61711 ( 1.543% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99412) BD ( 1) C 1 - F 2 ( 27.11%) 0.5207* C 1 s( 29.41%)p 2.39( 70.19%)d 0.01( 0.40%) 0.0000 -0.5421 0.0049 0.0124 -0.8173 -0.0536 -0.1759 -0.0112 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0565 0.0241 ( 72.89%) 0.8537* F 2 s( 27.78%)p 2.60( 72.13%)d 0.00( 0.08%) 0.0000 -0.5270 0.0086 0.0002 0.8361 -0.0059 0.1491 -0.0011 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0237 0.0131 2. (1.98617) BD ( 1) C 1 -Cl 3 ( 44.61%) 0.6679* C 1 s( 31.62%)p 2.16( 68.16%)d 0.01( 0.22%) 0.0000 -0.5609 -0.0378 -0.0124 0.1963 0.0065 0.8019 0.0002 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0433 0.0163 ( 55.39%) 0.7442*Cl 3 s( 14.63%)p 5.80( 84.84%)d 0.04( 0.53%) 0.0000 0.0000 -0.3797 0.0466 -0.0003 0.0000 -0.1726 0.0109 0.0000 -0.9032 0.0525 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0598 0.0343 3. (1.99930) BD ( 1) C 1 - O 4 ( 33.33%) 0.5773* C 1 s( 39.05%)p 1.56( 60.85%)d 0.00( 0.11%) 0.0000 0.6237 -0.0376 -0.0085 -0.5327 -0.0473 0.5652 0.0550 0.0000 0.0000 -0.0312 0.0000 0.0000 -0.0041 -0.0097 ( 66.67%) 0.8165* O 4 s( 42.14%)p 1.36( 57.36%)d 0.01( 0.50%) 0.0000 0.6488 -0.0210 0.0030 0.5139 -0.0070 -0.5562 0.0087 0.0000 0.0000 -0.0625 0.0000 0.0000 -0.0025 -0.0333 4. (1.99854) BD ( 2) C 1 - O 4 ( 33.28%) 0.5769* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0113 0.0000 -0.0307 0.0282 0.0000 0.0000 ( 66.72%) 0.8168* O 4 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0092 0.0000 0.0439 -0.0465 0.0000 0.0000 5. (1.99957) CR ( 1) C 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 6. (1.99993) CR ( 1) F 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 7. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99971) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99991) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99975) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98545) LP ( 1) F 2 s( 71.02%)p 0.41( 28.97%)d 0.00( 0.00%) -0.0002 0.8428 0.0012 0.0003 0.5372 -0.0034 -0.0343 -0.0017 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0047 0.0023 14. (1.95322) LP ( 2) F 2 s( 1.19%)p83.20( 98.74%)d 0.06( 0.07%) 0.0000 0.1089 0.0036 -0.0020 -0.1076 -0.0005 0.9878 0.0012 0.0000 0.0000 -0.0254 0.0000 0.0000 0.0078 0.0015 15. (1.87757) LP ( 3) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0033 0.0000 -0.0310 -0.0065 0.0000 0.0000 16. (1.99211) LP ( 1)Cl 3 s( 85.39%)p 0.17( 14.60%)d 0.00( 0.01%) 0.0000 -0.0003 0.9240 0.0103 -0.0003 0.0000 -0.0318 0.0022 -0.0002 -0.3807 0.0073 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0072 0.0047 17. (1.96148) LP ( 2)Cl 3 s( 0.14%)p99.99( 99.83%)d 0.21( 0.03%) 0.0000 0.0000 0.0372 0.0006 0.0002 0.0001 -0.9841 -0.0116 0.0000 0.1725 0.0030 0.0000 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0064 0.0004 18. (1.89275) LP ( 3)Cl 3 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 0.0000 0.0000 0.0000 0.0001 0.9995 0.0175 0.0000 0.0055 0.0241 0.0000 0.0000 19. (1.97364) LP ( 1) O 4 s( 57.71%)p 0.73( 42.22%)d 0.00( 0.07%) -0.0005 0.7596 0.0110 -0.0019 -0.4745 -0.0023 0.4439 0.0006 0.0000 0.0000 0.0219 0.0000 0.0000 -0.0017 0.0138 20. (1.76968) LP ( 2) O 4 s( 0.13%)p99.99( 99.52%)d 2.66( 0.35%) 0.0001 0.0360 0.0038 -0.0009 0.7115 0.0050 0.6992 0.0058 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0589 0.0007 21. (0.02742) RY*( 1) C 1 s( 4.45%)p20.61( 91.80%)d 0.84( 3.74%) 0.0000 0.0252 0.2092 -0.0113 -0.0802 0.7830 0.0369 -0.5451 0.0000 0.0000 0.1412 0.0000 0.0000 0.1232 -0.0484 22. (0.01246) RY*( 2) C 1 s( 11.17%)p 5.43( 60.69%)d 2.52( 28.15%) 0.0000 0.0274 0.3298 0.0464 0.0457 -0.4511 0.0574 -0.6309 0.0000 0.0000 0.0434 0.0000 0.0000 -0.5286 -0.0129 23. (0.00451) RY*( 3) C 1 s( 0.00%)p 1.00( 36.93%)d 1.71( 63.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 -0.6072 0.0000 0.6748 -0.4187 0.0000 0.0000 24. (0.00441) RY*( 4) C 1 s( 2.51%)p11.38( 28.51%)d27.53( 68.99%) 0.0000 0.0095 0.1237 -0.0984 -0.0243 -0.3903 -0.0260 -0.3625 0.0000 0.0000 -0.1453 0.0000 0.0000 0.8177 0.0084 25. (0.00222) RY*( 5) C 1 s( 16.97%)p 0.17( 2.91%)d 4.72( 80.12%) 0.0000 -0.0067 0.3004 -0.2818 0.0181 0.1512 -0.0045 0.0768 0.0000 0.0000 -0.8856 0.0000 0.0000 -0.1299 -0.0055 26. (0.00182) RY*( 6) C 1 s( 0.00%)p 1.00( 6.13%)d15.32( 93.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.2475 0.0000 0.6617 0.7078 0.0000 0.0000 27. (0.00131) RY*( 7) C 1 s( 68.82%)p 0.21( 14.74%)d 0.24( 16.44%) 0.0000 -0.0154 0.7743 -0.2974 -0.0149 -0.0353 0.0288 0.3809 0.0000 0.0000 0.3748 0.0000 0.0000 0.0678 -0.1390 28. (0.00003) RY*( 8) C 1 s( 54.35%)p 0.03( 1.61%)d 0.81( 44.04%) 29. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 57.12%)d 0.75( 42.88%) 30. (0.00001) RY*(10) C 1 s( 41.66%)p 0.01( 0.56%)d 1.39( 57.79%) 31. (0.00193) RY*( 1) F 2 s( 71.09%)p 0.33( 23.23%)d 0.08( 5.68%) 0.0000 0.0001 0.8431 0.0117 -0.0041 -0.3113 -0.0016 -0.3679 0.0000 0.0000 0.1247 0.0000 0.0000 0.2020 0.0213 32. (0.00051) RY*( 2) F 2 s( 0.00%)p 1.00( 95.97%)d 0.04( 4.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.9797 0.0000 0.2005 -0.0085 0.0000 0.0000 33. (0.00042) RY*( 3) F 2 s( 6.67%)p13.62( 90.84%)d 0.37( 2.49%) 0.0000 0.0010 0.2572 0.0240 -0.0021 -0.3136 0.0017 0.9000 0.0000 0.0000 0.1570 0.0000 0.0000 -0.0159 0.0013 34. (0.00009) RY*( 4) F 2 s( 20.14%)p 1.35( 27.10%)d 2.62( 52.77%) 35. (0.00006) RY*( 5) F 2 s( 4.41%)p 3.26( 14.39%)d18.40( 81.20%) 36. (0.00004) RY*( 6) F 2 s( 0.00%)p 1.00( 0.99%)d99.77( 99.01%) 37. (0.00001) RY*( 7) F 2 s( 1.34%)p21.61( 28.85%)d52.29( 69.82%) 38. (0.00000) RY*( 8) F 2 s( 92.94%)p 0.06( 5.18%)d 0.02( 1.88%) 39. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 3.14%)d30.89( 96.86%) 40. (0.00000) RY*(10) F 2 s( 3.41%)p 3.10( 10.58%)d25.22( 86.01%) 41. (0.00189) RY*( 1)Cl 3 s( 22.32%)p 2.13( 47.44%)d 1.35( 30.24%) 0.0000 0.0000 0.0213 0.4665 0.0712 0.0000 0.0126 0.0195 0.0000 0.0872 0.6829 0.0000 0.0000 0.0000 0.1865 0.0000 0.0000 0.4336 0.2821 42. (0.00107) RY*( 2)Cl 3 s( 0.00%)p 1.00( 36.64%)d 1.73( 63.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.6052 0.0000 0.0820 0.7918 0.0000 0.0000 43. (0.00071) RY*( 3)Cl 3 s( 3.53%)p 6.41( 22.65%)d20.90( 73.82%) 0.0000 0.0000 0.0075 0.1830 0.0421 0.0000 0.0153 0.4377 0.0000 0.0283 0.1839 0.0000 0.0000 0.0000 -0.8067 0.0000 0.0000 -0.2620 0.1372 44. (0.00012) RY*( 4)Cl 3 s( 3.13%)p23.30( 72.93%)d 7.65( 23.94%) 0.0000 0.0000 0.0017 0.1264 -0.1238 0.0000 -0.0145 0.7977 0.0000 0.0109 -0.3043 0.0000 0.0000 0.0000 0.2271 0.0000 0.0000 0.3725 -0.2215 45. (0.00003) RY*( 5)Cl 3 s( 0.00%)p 1.00( 3.57%)d27.02( 96.43%) 46. (0.00003) RY*( 6)Cl 3 s( 31.39%)p 0.39( 12.18%)d 1.80( 56.43%) 47. (0.00000) RY*( 7)Cl 3 s( 94.12%)p 0.02( 1.43%)d 0.05( 4.46%) 48. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 59.85%)d 0.67( 40.15%) 49. (0.00001) RY*( 9)Cl 3 s( 11.26%)p 0.81( 9.09%)d 7.08( 79.65%) 50. (0.00001) RY*(10)Cl 3 s( 34.09%)p 1.03( 35.02%)d 0.91( 30.89%) 51. (0.00199) RY*( 1) O 4 s( 8.25%)p10.00( 82.52%)d 1.12( 9.23%) 0.0000 -0.0028 0.2842 0.0416 0.0133 -0.6719 0.0167 -0.6109 0.0000 0.0000 -0.1471 0.0000 0.0000 -0.2645 -0.0258 52. (0.00098) RY*( 2) O 4 s( 0.00%)p 1.00( 97.60%)d 0.02( 2.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9879 0.0000 0.0957 -0.1217 0.0000 0.0000 53. (0.00081) RY*( 3) O 4 s( 83.88%)p 0.13( 10.56%)d 0.07( 5.56%) 0.0000 0.0015 0.9014 0.1620 0.0008 0.2977 -0.0138 0.1296 0.0000 0.0000 -0.2141 0.0000 0.0000 0.0482 0.0864 54. (0.00025) RY*( 4) O 4 s( 0.21%)p99.99( 67.64%)d99.99( 32.15%) 0.0000 0.0223 0.0368 -0.0147 0.0360 0.5017 -0.0300 -0.6500 0.0000 0.0000 0.5242 0.0000 0.0000 -0.0487 0.2107 55. (0.00010) RY*( 5) O 4 s( 11.21%)p 0.64( 7.15%)d 7.28( 81.64%) 0.0000 -0.0038 -0.1139 0.3149 0.0282 0.2249 0.0450 0.1344 0.0000 0.0000 -0.0830 0.0000 0.0000 -0.8963 -0.0778 56. (0.00006) RY*( 6) O 4 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 57. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 2.66%)d36.61( 97.34%) 58. (0.00001) RY*( 8) O 4 s( 89.00%)p 0.01( 1.02%)d 0.11( 9.98%) 59. (0.00001) RY*( 9) O 4 s( 6.69%)p 4.21( 28.17%)d 9.74( 65.14%) 60. (0.00001) RY*(10) O 4 s( 0.79%)p 4.88( 3.84%)d99.99( 95.38%) 61. (0.14447) BD*( 1) C 1 - F 2 ( 72.89%) 0.8537* C 1 s( 29.41%)p 2.39( 70.19%)d 0.01( 0.40%) 0.0000 -0.5421 0.0049 0.0124 -0.8173 -0.0536 -0.1759 -0.0112 0.0000 0.0000 -0.0160 0.0000 0.0000 -0.0565 0.0241 ( 27.11%) -0.5207* F 2 s( 27.78%)p 2.60( 72.13%)d 0.00( 0.08%) 0.0000 -0.5270 0.0086 0.0002 0.8361 -0.0059 0.1491 -0.0011 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0237 0.0131 62. (0.15247) BD*( 1) C 1 -Cl 3 ( 55.39%) 0.7442* C 1 s( 31.62%)p 2.16( 68.16%)d 0.01( 0.22%) 0.0000 -0.5609 -0.0378 -0.0124 0.1963 0.0065 0.8019 0.0002 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0433 0.0163 ( 44.61%) -0.6679*Cl 3 s( 14.63%)p 5.80( 84.84%)d 0.04( 0.53%) 0.0000 0.0000 -0.3797 0.0466 -0.0003 0.0000 -0.1726 0.0109 0.0000 -0.9032 0.0525 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0598 0.0343 63. (0.03271) BD*( 1) C 1 - O 4 ( 66.67%) 0.8165* C 1 s( 39.05%)p 1.56( 60.85%)d 0.00( 0.11%) 0.0000 0.6237 -0.0376 -0.0085 -0.5327 -0.0473 0.5652 0.0550 0.0000 0.0000 -0.0312 0.0000 0.0000 -0.0041 -0.0097 ( 33.33%) -0.5773* O 4 s( 42.14%)p 1.36( 57.36%)d 0.01( 0.50%) 0.0000 0.6488 -0.0210 0.0030 0.5139 -0.0070 -0.5562 0.0087 0.0000 0.0000 -0.0625 0.0000 0.0000 -0.0025 -0.0333 64. (0.22212) BD*( 2) C 1 - O 4 ( 66.72%) 0.8168* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0113 0.0000 -0.0307 0.0282 0.0000 0.0000 ( 33.28%) -0.5769* O 4 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0092 0.0000 0.0439 -0.0465 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1) C 1 - F 2 90.0 9.0 90.0 12.1 3.1 90.0 190.1 1.1 2. BD ( 1) C 1 -Cl 3 90.0 259.8 90.0 255.8 4.0 -- -- -- 4. BD ( 2) C 1 - O 4 90.0 133.7 0.0 0.0 90.0 0.0 0.0 90.0 13. LP ( 1) F 2 -- -- 90.0 356.1 -- -- -- -- 14. LP ( 2) F 2 -- -- 90.0 96.2 -- -- -- -- 15. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 3 -- -- 90.0 170.0 -- -- -- -- 18. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 137.0 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 44.5 -- -- -- -- 61. BD*( 1) C 1 - F 2 90.0 9.0 90.0 12.1 3.1 90.0 190.1 1.1 62. BD*( 1) C 1 -Cl 3 90.0 259.8 90.0 255.8 4.0 -- -- -- 64. BD*( 2) C 1 - O 4 90.0 133.7 0.0 0.0 90.0 0.0 0.0 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) C 1 - F 2 / 21. RY*( 1) C 1 0.53 1.77 0.028 1. BD ( 1) C 1 - F 2 / 62. BD*( 1) C 1 -Cl 3 0.78 1.15 0.028 2. BD ( 1) C 1 -Cl 3 / 22. RY*( 2) C 1 0.81 1.88 0.035 2. BD ( 1) C 1 -Cl 3 / 51. RY*( 1) O 4 1.51 2.07 0.050 2. BD ( 1) C 1 -Cl 3 / 61. BD*( 1) C 1 - F 2 3.28 0.97 0.052 3. BD ( 1) C 1 - O 4 / 21. RY*( 1) C 1 1.41 1.88 0.046 4. BD ( 2) C 1 - O 4 / 42. RY*( 2)Cl 3 0.70 1.12 0.025 4. BD ( 2) C 1 - O 4 / 64. BD*( 2) C 1 - O 4 1.19 0.40 0.021 5. CR ( 1) C 1 / 54. RY*( 4) O 4 0.67 11.66 0.079 5. CR ( 1) C 1 / 61. BD*( 1) C 1 - F 2 1.31 10.56 0.109 5. CR ( 1) C 1 / 62. BD*( 1) C 1 -Cl 3 0.68 10.42 0.078 5. CR ( 1) C 1 / 63. BD*( 1) C 1 - O 4 0.79 10.93 0.084 6. CR ( 1) F 2 / 21. RY*( 1) C 1 1.41 25.20 0.169 6. CR ( 1) F 2 / 22. RY*( 2) C 1 1.54 25.64 0.178 8. CR ( 2)Cl 3 / 22. RY*( 2) C 1 1.47 11.92 0.118 8. CR ( 2)Cl 3 / 63. BD*( 1) C 1 - O 4 1.03 11.39 0.097 12. CR ( 1) O 4 / 21. RY*( 1) C 1 6.83 19.62 0.329 12. CR ( 1) O 4 / 62. BD*( 1) C 1 -Cl 3 0.73 19.01 0.110 13. LP ( 1) F 2 / 21. RY*( 1) C 1 3.48 1.78 0.070 13. LP ( 1) F 2 / 22. RY*( 2) C 1 3.56 2.22 0.079 13. LP ( 1) F 2 / 24. RY*( 4) C 1 0.95 3.10 0.049 13. LP ( 1) F 2 / 27. RY*( 7) C 1 0.53 3.19 0.037 13. LP ( 1) F 2 / 63. BD*( 1) C 1 - O 4 2.10 1.68 0.053 14. LP ( 2) F 2 / 22. RY*( 2) C 1 1.03 1.60 0.036 14. LP ( 2) F 2 / 25. RY*( 5) C 1 0.76 3.01 0.043 14. LP ( 2) F 2 / 62. BD*( 1) C 1 -Cl 3 11.43 0.54 0.072 14. LP ( 2) F 2 / 63. BD*( 1) C 1 - O 4 8.30 1.06 0.084 15. LP ( 3) F 2 / 23. RY*( 3) C 1 1.21 2.06 0.046 15. LP ( 3) F 2 / 26. RY*( 6) C 1 1.63 2.18 0.055 15. LP ( 3) F 2 / 64. BD*( 2) C 1 - O 4 34.77 0.40 0.109 16. LP ( 1)Cl 3 / 22. RY*( 2) C 1 1.41 2.07 0.048 16. LP ( 1)Cl 3 / 27. RY*( 7) C 1 1.25 3.04 0.055 16. LP ( 1)Cl 3 / 63. BD*( 1) C 1 - O 4 1.99 1.53 0.050 17. LP ( 2)Cl 3 / 21. RY*( 1) C 1 0.85 1.04 0.027 17. LP ( 2)Cl 3 / 61. BD*( 1) C 1 - F 2 8.39 0.57 0.063 17. LP ( 2)Cl 3 / 63. BD*( 1) C 1 - O 4 5.84 0.94 0.066 18. LP ( 3)Cl 3 / 26. RY*( 6) C 1 0.73 2.08 0.036 18. LP ( 3)Cl 3 / 64. BD*( 2) C 1 - O 4 22.64 0.30 0.076 19. LP ( 1) O 4 / 21. RY*( 1) C 1 16.16 1.43 0.136 19. LP ( 1) O 4 / 22. RY*( 2) C 1 1.07 1.87 0.040 19. LP ( 1) O 4 / 25. RY*( 5) C 1 1.04 3.28 0.053 19. LP ( 1) O 4 / 27. RY*( 7) C 1 0.90 2.84 0.045 19. LP ( 1) O 4 / 61. BD*( 1) C 1 - F 2 1.91 0.96 0.039 19. LP ( 1) O 4 / 62. BD*( 1) C 1 -Cl 3 2.59 0.82 0.042 20. LP ( 2) O 4 / 22. RY*( 2) C 1 2.24 1.44 0.054 20. LP ( 2) O 4 / 24. RY*( 4) C 1 3.14 2.32 0.081 20. LP ( 2) O 4 / 55. RY*( 5) O 4 1.19 2.18 0.048 20. LP ( 2) O 4 / 61. BD*( 1) C 1 - F 2 40.76 0.53 0.134 20. LP ( 2) O 4 / 62. BD*( 1) C 1 -Cl 3 40.56 0.39 0.114 61. BD*( 1) C 1 - F 2 / 21. RY*( 1) C 1 1.28 0.47 0.075 61. BD*( 1) C 1 - F 2 / 22. RY*( 2) C 1 2.18 0.91 0.142 61. BD*( 1) C 1 - F 2 / 24. RY*( 4) C 1 0.82 1.80 0.126 61. BD*( 1) C 1 - F 2 / 28. RY*( 8) C 1 0.97 1.67 0.133 61. BD*( 1) C 1 - F 2 / 31. RY*( 1) F 2 0.91 1.86 0.136 61. BD*( 1) C 1 - F 2 / 37. RY*( 7) F 2 0.63 1.66 0.107 61. BD*( 1) C 1 - F 2 / 63. BD*( 1) C 1 - O 4 1.00 0.38 0.058 62. BD*( 1) C 1 -Cl 3 / 28. RY*( 8) C 1 0.59 1.81 0.105 62. BD*( 1) C 1 -Cl 3 / 41. RY*( 1)Cl 3 5.90 0.52 0.178 62. BD*( 1) C 1 -Cl 3 / 49. RY*( 9)Cl 3 0.68 1.13 0.090 62. BD*( 1) C 1 -Cl 3 / 61. BD*( 1) C 1 - F 2 1.21 0.14 0.030 62. BD*( 1) C 1 -Cl 3 / 63. BD*( 1) C 1 - O 4 0.89 0.52 0.063 64. BD*( 2) C 1 - O 4 / 23. RY*( 3) C 1 2.12 1.65 0.157 64. BD*( 2) C 1 - O 4 / 52. RY*( 2) O 4 0.82 1.05 0.078 64. BD*( 2) C 1 - O 4 / 57. RY*( 7) O 4 0.68 1.82 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CFOCl) 1. BD ( 1) C 1 - F 2 1.99412 -1.08008 62(g),21(g) 2. BD ( 1) C 1 -Cl 3 1.98617 -0.75712 61(g),51(v),22(g),62(g) 3. BD ( 1) C 1 - O 4 1.99930 -1.18934 21(g) 4. BD ( 2) C 1 - O 4 1.99854 -0.45523 64(g),42(v) 5. CR ( 1) C 1 1.99957 -10.34335 61(g),63(g),62(g),54(v) 6. CR ( 1) F 2 1.99993 -24.51119 22(v),21(v) 7. CR ( 1)Cl 3 2.00000 -100.04329 8. CR ( 2)Cl 3 1.99971 -10.79708 22(v),63(v) 9. CR ( 3)Cl 3 1.99998 -7.25905 10. CR ( 4)Cl 3 1.99991 -7.26773 11. CR ( 5)Cl 3 1.99999 -7.26002 12. CR ( 1) O 4 1.99975 -18.93554 21(v),62(v) 13. LP ( 1) F 2 1.98545 -1.09102 22(v),21(v),63(v),24(v) 27(v),62(v) 14. LP ( 2) F 2 1.95322 -0.47063 62(v),63(v),22(v),25(v) 15. LP ( 3) F 2 1.87757 -0.46032 64(v),26(v),23(v) 16. LP ( 1)Cl 3 1.99211 -0.94504 63(v),22(v),27(v) 17. LP ( 2)Cl 3 1.96148 -0.35520 61(v),63(v),21(v) 18. LP ( 3)Cl 3 1.89275 -0.35713 64(v),26(v) 19. LP ( 1) O 4 1.97364 -0.74244 21(v),62(v),61(v),22(v) 25(v),27(v) 20. LP ( 2) O 4 1.76968 -0.31388 61(v),62(v),24(v),22(v) 55(g) 21. RY*( 1) C 1 0.02742 0.68740 22. RY*( 2) C 1 0.01246 1.12458 23. RY*( 3) C 1 0.00451 1.59881 24. RY*( 4) C 1 0.00441 2.01042 25. RY*( 5) C 1 0.00222 2.53758 26. RY*( 6) C 1 0.00182 1.71953 27. RY*( 7) C 1 0.00131 2.09462 28. RY*( 8) C 1 0.00003 1.88022 29. RY*( 9) C 1 0.00001 1.18336 30. RY*( 10) C 1 0.00001 2.21010 31. RY*( 1) F 2 0.00193 2.07442 32. RY*( 2) F 2 0.00051 1.22725 33. RY*( 3) F 2 0.00042 1.42306 34. RY*( 4) F 2 0.00009 1.74829 35. RY*( 5) F 2 0.00006 2.18331 36. RY*( 6) F 2 0.00004 1.80126 37. RY*( 7) F 2 0.00001 1.87087 38. RY*( 8) F 2 0.00000 3.97733 39. RY*( 9) F 2 0.00000 1.94894 40. RY*( 10) F 2 0.00000 1.88029 41. RY*( 1)Cl 3 0.00189 0.59391 42. RY*( 2)Cl 3 0.00107 0.66371 43. RY*( 3)Cl 3 0.00071 0.90535 44. RY*( 4)Cl 3 0.00012 0.71165 45. RY*( 5)Cl 3 0.00003 0.81553 46. RY*( 6)Cl 3 0.00003 0.96216 47. RY*( 7)Cl 3 0.00000 3.86034 48. RY*( 8)Cl 3 0.00000 0.67486 49. RY*( 9)Cl 3 0.00001 1.19839 50. RY*( 10)Cl 3 0.00001 0.55389 51. RY*( 1) O 4 0.00199 1.31478 52. RY*( 2) O 4 0.00098 0.99459 53. RY*( 3) O 4 0.00081 1.96381 54. RY*( 4) O 4 0.00025 1.31210 55. RY*( 5) O 4 0.00010 1.87063 56. RY*( 6) O 4 0.00006 1.73996 57. RY*( 7) O 4 0.00000 1.76371 58. RY*( 8) O 4 0.00001 3.19219 59. RY*( 9) O 4 0.00001 1.98690 60. RY*( 10) O 4 0.00001 1.93911 61. BD*( 1) C 1 - F 2 0.14447 0.21306 22(g),21(g),28(g),31(g) 63(g),24(g),37(g),62(g) 62. BD*( 1) C 1 -Cl 3 0.15247 0.07328 41(g),63(g),49(g),61(g) 28(g) 63. BD*( 1) C 1 - O 4 0.03271 0.58868 64. BD*( 2) C 1 - O 4 0.22212 -0.05618 23(g),52(g),57(g) ------------------------------- Total Lewis 39.38289 ( 98.4572%) Valence non-Lewis 0.55177 ( 1.3794%) Rydberg non-Lewis 0.06534 ( 0.1634%) ------------------------------- Total unit 1 40.00000 (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 --- -13.1719 -11.0325 0.0049 0.0050 0.0058 6.4526 Low frequencies --- 406.5708 489.1934 662.9857 Diagonal vibrational polarizability: 5.3633899 10.8682478 1.1797922 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A" Frequencies -- 406.5708 489.1934 662.9854 Red. masses -- 18.8636 21.9360 12.7558 Frc consts -- 1.8372 3.0929 3.3034 IR Inten -- 1.0214 1.1006 19.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.13 0.00 -0.08 0.15 0.00 0.00 0.00 0.93 2 9 0.33 0.60 0.00 -0.17 0.39 0.00 0.00 0.00 -0.19 3 17 -0.33 -0.05 0.00 -0.05 -0.54 0.00 0.00 0.00 -0.08 4 8 0.04 -0.49 0.00 0.38 0.59 0.00 0.00 0.00 -0.30 4 5 6 A' A' A' Frequencies -- 757.9915 1134.9297 1948.4243 Red. masses -- 15.9427 13.7069 13.2775 Frc consts -- 5.3969 10.4022 29.6985 IR Inten -- 96.9844 417.7736 376.7319 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.62 0.00 0.67 0.54 0.00 0.60 -0.56 0.00 2 9 0.48 -0.15 0.00 -0.45 -0.12 0.00 -0.05 0.00 0.00 3 17 -0.04 -0.19 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 4 8 -0.55 0.13 0.00 0.06 -0.20 0.00 -0.39 0.41 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 81.96217 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 154.43707 348.93586 503.37293 X 0.25293 0.96749 0.00000 Y 0.96749 -0.25293 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.56084 0.24822 0.17207 Rotational constants (GHZ): 11.68593 5.17213 3.58530 Zero-point vibrational energy 32299.7 (Joules/Mol) 7.71982 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 584.96 703.84 953.89 1090.58 1632.91 (Kelvin) 2803.34 Zero-point correction= 0.012302 (Hartree/Particle) Thermal correction to Energy= 0.015912 Thermal correction to Enthalpy= 0.016857 Thermal correction to Gibbs Free Energy= -0.014603 Sum of electronic and zero-point Energies= -673.348150 Sum of electronic and thermal Energies= -673.344540 Sum of electronic and thermal Enthalpies= -673.343596 Sum of electronic and thermal Free Energies= -673.375056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.985 10.582 66.212 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.125 Rotational 0.889 2.981 24.809 Vibrational 8.208 4.620 2.278 Vibration 1 0.771 1.456 0.939 Vibration 2 0.845 1.274 0.686 Q Log10(Q) Ln(Q) Total Bot 0.521048D+07 6.716877 15.466182 Total V=0 0.237433D+13 12.375541 28.495735 Vib (Bot) 0.303014D-05 -5.518538 -12.706903 Vib (Bot) 1 0.436271D+00 -0.360244 -0.829492 Vib (Bot) 2 0.339176D+00 -0.469575 -1.081236 Vib (V=0) 0.138078D+01 0.140125 0.322650 Vib (V=0) 1 0.116358D+01 0.065795 0.151498 Vib (V=0) 2 0.110419D+01 0.043042 0.099108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.291659D+08 7.464875 17.188511 Rotational 0.589576D+05 4.770540 10.984574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419661 0.000468875 0.000000000 2 9 0.000197260 -0.000239947 0.000000000 3 17 -0.000421794 0.000046653 0.000000000 4 8 -0.000195127 -0.000275581 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468875 RMS 0.000256019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000416612 RMS 0.000243661 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40921 R2 0.04407 0.21938 R3 0.06939 0.05199 0.99627 A1 0.01974 0.03090 -0.04067 0.17304 A2 0.02737 -0.04625 0.02976 -0.10164 0.18017 A3 -0.04711 0.01536 0.01092 -0.07140 -0.07853 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14993 D1 0.00000 0.07307 ITU= 0 Eigenvalues --- 0.07307 0.16560 0.21456 0.31243 0.42400 Eigenvalues --- 1.01143 Angle between quadratic step and forces= 28.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073498 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51099 0.00030 0.00000 0.00052 0.00052 2.51151 R2 3.31111 0.00042 0.00000 0.00193 0.00193 3.31304 R3 2.23130 -0.00034 0.00000 -0.00046 -0.00046 2.23084 A1 1.90690 0.00016 0.00000 0.00031 0.00031 1.90721 A2 2.17613 -0.00005 0.00000 0.00017 0.00017 2.17630 A3 2.20016 -0.00011 0.00000 -0.00047 -0.00047 2.19968 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000244 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-6.027603D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3288 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.7522 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.1808 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 109.2573 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 124.683 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 126.0597 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RB3LYP|6-31G(d,p)|C1Cl1F1O1|VHP115 |18-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||VHP_EXTRA_MOLECULE_POP||0,1|C,-1.3457920091,0.173887 7865,-0.34934634|F,-0.8062934712,-1.040416605,-0.34934634|Cl,-3.092070 5921,0.0303916757,-0.34934634|O,-0.7312753077,1.1821262728,-0.34934634 ||Version=EM64W-G09RevD.01|State=1-A'|HF=-673.3604526|RMSD=1.646e-009| RMSF=2.560e-004|ZeroPoint=0.0123023|Thermal=0.0159124|Dipole=-0.266527 5,-0.3350273,0.|DipoleDeriv=2.3476383,0.0540012,0.,0.0295832,1.7677697 ,0.,0.,0.,0.4244709,-0.6242901,0.3084903,0.,0.3967586,-0.8744441,0.,0. ,0.,-0.0879387,-0.8285036,-0.0702783,0.,-0.084669,-0.0934363,0.,0.,0., -0.0479531,-0.8948447,-0.2922132,0.,-0.3416728,-0.7998893,0.,0.,0.,-0. 288579|Polar=32.397362,3.3472317,21.7214009,0.,0.,12.8724819|PG=CS [SG (C1Cl1F1O1)]|NImag=0||0.55794463,0.27451644,0.97069112,0.,0.,0.1630447 3,-0.11992372,0.09870088,0.,0.13881980,0.08398660,-0.26478406,0.,-0.11 712825,0.35851222,0.,0.,-0.05277752,0.,0.,0.01701461,-0.12214081,-0.00 796539,0.,-0.04890057,0.02814666,0.,0.21896630,-0.00847312,-0.03787160 ,0.,0.03373980,-0.00308313,0.,0.00979680,0.04275601,0.,0.,-0.04065910, 0.,0.,0.01324991,0.,0.,0.01005001,-0.31588009,-0.36525194,0.,0.0300044 9,0.00499498,0.,-0.04792492,-0.03506348,0.,0.33380053,-0.35002993,-0.6 6803546,0.,-0.01531244,-0.09064503,0.,-0.02997807,-0.00180128,0.,0.395 32043,0.76048178,0.,0.,-0.06960811,0.,0.,0.02251300,0.,0.,0.01735918,0 .,0.,0.02973592||-0.00041966,-0.00046888,0.,-0.00019726,0.00023995,0., 0.00042179,-0.00004665,0.,0.00019513,0.00027558,0.|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 16:39:12 2016.