Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4260. 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 23-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\im915\1styearlab\I_Merritt_01096773_optf_pop_ClF3_2.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ---- ClF3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.87782 0.65791 -0.14383 F -1.21879 1.21023 -1.70421 F -2.45998 1.08195 0.27216 F -0.4019 0.0729 1.36858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.69 estimate D2E/DX2 ! ! R2 R(1,3) 1.69 estimate D2E/DX2 ! ! R3 R(1,4) 1.69 estimate D2E/DX2 ! ! A1 A(2,1,3) 87.5 estimate D2E/DX2 ! ! A2 A(3,1,4) 97.4818 estimate D2E/DX2 ! ! A3 L(2,1,4,3,-1) 184.9818 estimate D2E/DX2 ! ! A4 L(2,1,4,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 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 17 0 -0.877816 0.657906 -0.143830 2 9 0 -1.218789 1.210234 -1.704205 3 9 0 -2.459979 1.081948 0.272162 4 9 0 -0.401899 0.072901 1.368576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.690000 0.000000 3 F 1.690000 2.337314 0.000000 4 F 1.690000 3.376806 2.540864 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] 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 17 0 0.000000 0.315759 0.000000 2 9 0 1.687723 0.228068 0.000000 3 9 0 -0.013991 -1.374183 0.000000 4 9 0 -1.673733 0.549680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3414655 4.6420083 3.2938508 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.6250535811 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= 8.60D-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') (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') 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) = -759.458129030 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79067 -24.77572 -24.70631 -24.69469 -9.68151 Alpha occ. eigenvalues -- -7.44792 -7.44546 -7.42803 -1.26940 -1.19153 Alpha occ. eigenvalues -- -1.17931 -0.88569 -0.59651 -0.58777 -0.53357 Alpha occ. eigenvalues -- -0.47295 -0.44256 -0.42444 -0.41621 -0.40037 Alpha occ. eigenvalues -- -0.36661 -0.33038 Alpha virt. eigenvalues -- -0.16505 -0.02457 0.28387 0.35213 0.38456 Alpha virt. eigenvalues -- 0.40276 0.59355 0.63997 0.66423 0.76821 Alpha virt. eigenvalues -- 0.83126 1.06042 1.11268 1.13248 1.18193 Alpha virt. eigenvalues -- 1.20106 1.23811 1.26595 1.27006 1.33531 Alpha virt. eigenvalues -- 1.49908 1.55796 1.77520 1.78700 1.79416 Alpha virt. eigenvalues -- 1.81289 1.82667 1.83456 1.84457 1.86400 Alpha virt. eigenvalues -- 1.88266 1.89974 1.96459 1.97515 1.98086 Alpha virt. eigenvalues -- 2.29526 2.30846 2.61879 3.65056 3.77302 Alpha virt. eigenvalues -- 4.32304 4.36652 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79067 -24.77572 -24.70631 -24.69469 -9.68151 1 1 Cl 1S 0.99601 -0.00001 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00004 0.00003 0.00003 1.02281 3 2PX 0.00000 0.00000 0.00008 -0.00008 -0.00083 4 2PY -0.00007 0.00010 -0.00001 0.00001 -0.01038 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02100 -0.00049 -0.00059 -0.00060 0.06915 7 3PX 0.00000 0.00000 -0.00017 0.00017 -0.00007 8 3PY 0.00002 -0.00022 0.00002 -0.00003 -0.00138 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00151 -0.00072 -0.00044 -0.00044 -0.01057 11 4PX -0.00001 0.00004 0.00126 -0.00118 -0.00004 12 4PY 0.00002 0.00049 -0.00016 0.00008 0.00038 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00760 0.00019 0.00067 0.00068 -0.01376 15 5YY 0.00757 0.00060 0.00018 0.00019 -0.01451 16 5ZZ 0.00757 0.00022 0.00016 0.00017 -0.01603 17 5XY 0.00000 0.00000 -0.00006 -0.00006 -0.00016 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.00001 0.00021 0.99297 -0.00008 21 2S 0.00010 0.00008 0.00051 0.01931 -0.00014 22 2PX -0.00005 -0.00002 -0.00007 -0.00044 -0.00010 23 2PY 0.00000 -0.00003 0.00000 0.00001 0.00001 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00013 -0.00011 -0.00168 0.01606 0.00108 26 3PX -0.00003 0.00003 0.00035 -0.00019 0.00123 27 3PY 0.00000 0.00010 -0.00001 0.00000 -0.00009 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00004 0.00003 0.00025 -0.00831 -0.00128 30 4YY 0.00006 -0.00001 0.00038 -0.00821 -0.00001 31 4ZZ 0.00007 0.00009 0.00037 -0.00822 0.00000 32 4XY 0.00001 -0.00009 0.00000 0.00001 0.00005 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.99303 0.00004 0.00001 -0.00008 36 2S 0.00007 0.01954 0.00010 0.00012 -0.00017 37 2PX 0.00000 -0.00003 0.00000 0.00001 0.00000 38 2PY 0.00004 0.00056 0.00002 0.00002 0.00011 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00007 0.01509 -0.00027 -0.00023 0.00121 41 3PX 0.00000 0.00002 -0.00007 0.00000 0.00000 42 3PY 0.00005 0.00000 -0.00003 -0.00006 -0.00126 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00005 -0.00798 0.00006 0.00001 -0.00002 45 4YY -0.00004 -0.00810 0.00009 0.00006 -0.00131 46 4ZZ 0.00005 -0.00799 0.00011 0.00012 -0.00002 47 4XY 0.00000 0.00000 0.00001 -0.00005 -0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 -0.00001 0.99296 -0.00004 -0.00006 51 2S 0.00010 0.00004 0.01928 0.00048 -0.00005 52 2PX 0.00005 0.00002 0.00041 0.00006 0.00011 53 2PY -0.00001 -0.00002 -0.00010 -0.00001 -0.00001 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00015 -0.00004 0.01615 -0.00159 0.00080 56 3PX 0.00003 0.00002 0.00021 -0.00033 -0.00127 57 3PY -0.00001 0.00003 -0.00002 0.00007 0.00015 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00003 0.00006 -0.00832 0.00024 -0.00118 60 4YY 0.00007 0.00000 -0.00823 0.00036 0.00003 61 4ZZ 0.00007 0.00008 -0.00823 0.00036 0.00006 62 4XY 0.00001 0.00003 0.00002 0.00003 0.00023 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 -- -7.44792 -7.44546 -7.42803 -1.26940 -1.19153 1 1 Cl 1S 0.00016 -0.00308 0.00000 0.03343 0.01534 2 2S -0.00059 0.01140 0.00000 -0.14706 -0.06798 3 2PX 0.98205 0.12979 0.00000 -0.00023 0.04056 4 2PY -0.12970 0.98230 0.00000 0.03942 -0.02501 5 2PZ 0.00000 0.00000 0.99171 0.00000 0.00000 6 3S -0.00016 0.00004 0.00000 0.29656 0.13722 7 3PX 0.03029 0.00374 0.00000 0.00045 -0.08821 8 3PY -0.00410 0.02902 0.00000 -0.08665 0.05363 9 3PZ 0.00000 0.00000 0.02629 0.00000 0.00000 10 4S 0.00022 -0.00157 0.00000 0.04474 0.02923 11 4PX -0.00587 -0.00088 0.00000 -0.00006 -0.00006 12 4PY 0.00073 -0.00641 0.00000 0.00585 0.00242 13 4PZ 0.00000 0.00000 -0.00686 0.00000 0.00000 14 5XX -0.00011 0.00103 0.00000 0.00436 0.03027 15 5YY 0.00035 -0.00228 0.00000 0.01513 -0.02393 16 5ZZ -0.00003 0.00081 0.00000 -0.02188 -0.00920 17 5XY -0.00052 -0.00019 0.00000 -0.00191 -0.00419 18 5XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00067 0.00000 0.00000 20 2 F 1S 0.00004 0.00000 0.00000 -0.06756 -0.01100 21 2S 0.00081 0.00006 0.00000 0.14894 0.02720 22 2PX -0.00034 -0.00007 0.00000 -0.03656 -0.00510 23 2PY 0.00000 -0.00005 0.00000 -0.00306 0.00320 24 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 25 3S -0.00134 0.00014 0.00000 0.14015 0.01861 26 3PX 0.00322 0.00032 0.00000 -0.02321 -0.00243 27 3PY -0.00012 0.00022 0.00000 -0.00292 0.00221 28 3PZ 0.00000 0.00000 0.00027 0.00000 0.00000 29 4XX -0.00177 -0.00022 0.00000 0.01170 0.00229 30 4YY 0.00084 0.00002 0.00000 0.00250 0.00121 31 4ZZ 0.00082 0.00013 0.00000 0.00141 0.00155 32 4XY 0.00006 0.00051 0.00000 0.00066 -0.00052 33 4XZ 0.00000 0.00000 0.00042 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 3 F 1S -0.00001 -0.00006 0.00000 -0.18373 0.09948 36 2S 0.00004 -0.00107 0.00000 0.40833 -0.22497 37 2PX -0.00001 -0.00001 0.00000 0.00059 -0.00356 38 2PY 0.00003 -0.00043 0.00000 0.07236 -0.01731 39 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 40 3S 0.00001 0.00187 0.00000 0.39674 -0.22021 41 3PX 0.00006 0.00005 0.00000 -0.00025 -0.00365 42 3PY -0.00042 0.00362 0.00000 0.05219 -0.01499 43 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 44 4XX 0.00006 -0.00102 0.00000 0.00319 -0.00241 45 4YY -0.00035 0.00198 0.00000 0.02820 -0.01193 46 4ZZ 0.00002 -0.00103 0.00000 0.00231 -0.00326 47 4XY -0.00061 -0.00004 0.00000 -0.00026 -0.00092 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00048 0.00000 0.00000 50 4 F 1S -0.00004 -0.00003 0.00000 -0.06389 -0.20377 51 2S -0.00080 -0.00011 0.00000 0.13999 0.44944 52 2PX -0.00034 0.00001 0.00000 0.03219 0.06436 53 2PY 0.00007 -0.00002 0.00000 -0.00771 -0.00838 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S 0.00126 0.00054 0.00000 0.13446 0.45019 56 3PX 0.00319 -0.00002 0.00000 0.02161 0.04755 57 3PY -0.00049 0.00014 0.00000 -0.00692 -0.00607 58 3PZ 0.00000 0.00000 0.00028 0.00000 0.00000 59 4XX 0.00173 -0.00039 0.00000 0.01020 0.02475 60 4YY -0.00077 0.00005 0.00000 0.00228 0.00519 61 4ZZ -0.00083 -0.00006 0.00000 0.00044 0.00306 62 4XY -0.00046 -0.00048 0.00000 -0.00270 -0.00422 63 4XZ 0.00000 0.00000 -0.00042 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00007 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.17931 -0.88569 -0.59651 -0.58777 -0.53357 1 1 Cl 1S 0.01113 0.07587 -0.00688 0.01033 0.00000 2 2S -0.04929 -0.33295 0.03257 -0.04782 0.00000 3 2PX -0.05558 0.00244 -0.14798 -0.12624 0.00000 4 2PY -0.01183 0.00434 0.12418 -0.15102 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.20317 6 3S 0.09967 0.74354 -0.06666 0.10291 0.00000 7 3PX 0.12097 -0.00636 0.38077 0.32477 0.00000 8 3PY 0.02515 -0.01522 -0.31834 0.38687 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.52576 10 4S 0.02184 0.20671 -0.05802 0.07461 0.00000 11 4PX 0.00065 0.00028 0.05065 0.05625 0.00000 12 4PY 0.00201 0.01267 -0.06745 0.10049 0.00000 13 4PZ 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0.02283 19 5YZ 0.01067 20 2 F 1S 1.99329 21 2S 0.95058 22 2PX 0.92297 23 2PY 1.13897 24 2PZ 1.20481 25 3S 1.00410 26 3PX 0.60825 27 3PY 0.75254 28 3PZ 0.77605 29 4XX 0.03484 30 4YY 0.00458 31 4ZZ 0.00245 32 4XY 0.00328 33 4XZ 0.00332 34 4YZ 0.00006 35 3 F 1S 1.99345 36 2S 0.97196 37 2PX 1.20807 38 2PY 0.78848 39 2PZ 1.23311 40 3S 0.98209 41 3PX 0.74298 42 3PY 0.53295 43 3PZ 0.75197 44 4XX 0.00534 45 4YY 0.04156 46 4ZZ 0.00453 47 4XY 0.00344 48 4XZ 0.00008 49 4YZ 0.00377 50 4 F 1S 1.99329 51 2S 0.95316 52 2PX 0.95340 53 2PY 1.10078 54 2PZ 1.20850 55 3S 1.00035 56 3PX 0.61681 57 3PY 0.73653 58 3PZ 0.77271 59 4XX 0.03344 60 4YY 0.00612 61 4ZZ 0.00265 62 4XY 0.00374 63 4XZ 0.00336 64 4YZ 0.00008 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.848102 0.011455 0.085260 0.006416 2 F 0.011455 9.404960 -0.017991 0.001663 3 F 0.085260 -0.017991 9.207081 -0.010575 4 F 0.006416 0.001663 -0.010575 9.387403 Mulliken charges: 1 1 Cl 1.048768 2 F -0.400086 3 F -0.263774 4 F -0.384907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048768 2 F -0.400086 3 F -0.263774 4 F -0.384907 Electronic spatial extent (au): = 320.7861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1383 Y= 0.5774 Z= 0.0000 Tot= 0.5937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3682 YY= -25.2716 ZZ= -25.5024 XY= 0.5371 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9875 YY= 2.1092 ZZ= 1.8783 XY= 0.5371 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4617 YYY= -1.3463 ZZZ= 0.0000 XYY= 0.4728 XXY= -2.9392 XXZ= 0.0000 XZZ= -0.0273 YZZ= -1.0473 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.8098 YYYY= -82.7481 ZZZZ= -18.5411 XXXY= 8.2763 XXXZ= 0.0000 YYYX= 7.4094 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.0912 XXZZ= -33.2166 YYZZ= -17.6354 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.4698 N-N= 1.916250535811D+02 E-N=-2.189901987414D+03 KE= 7.561890285579D+02 Symmetry A' KE= 6.901994884556D+02 Symmetry A" KE= 6.598954010231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.790668 136.910422 2 O -24.775716 37.085984 3 O -24.706308 37.083070 4 O -24.694685 37.083080 5 O -9.681512 21.572479 6 O -7.447923 20.537462 7 O -7.445462 20.548142 8 O -7.428033 20.575876 9 O -1.269398 3.478573 10 O -1.191532 3.790644 11 O -1.179315 3.790480 12 O -0.885690 4.023425 13 O -0.596512 3.042015 14 O -0.587774 2.975329 15 O -0.533566 2.545789 16 O -0.472954 3.096355 17 O -0.442561 3.218978 18 O -0.424437 3.141709 19 O -0.416211 3.146157 20 O -0.400373 3.347196 21 O -0.366608 3.593381 22 O -0.330383 3.507970 23 V -0.165054 3.930102 24 V -0.024568 4.527091 25 V 0.283867 1.902447 26 V 0.352133 2.413502 27 V 0.384561 2.444564 28 V 0.402759 2.048598 29 V 0.593554 3.019320 30 V 0.639971 2.868173 31 V 0.664229 2.781328 32 V 0.768214 2.838361 33 V 0.831264 3.261652 34 V 1.060418 3.446188 35 V 1.112681 3.924148 36 V 1.132480 4.136750 37 V 1.181927 3.926218 38 V 1.201058 4.438727 39 V 1.238110 4.382675 40 V 1.265951 4.569493 41 V 1.270061 4.544206 42 V 1.335312 4.456902 43 V 1.499081 3.383020 44 V 1.557963 3.167744 45 V 1.775195 2.917992 46 V 1.786999 2.796890 47 V 1.794156 3.043371 48 V 1.812885 2.875339 49 V 1.826668 2.988617 50 V 1.834560 2.845715 51 V 1.844573 2.821966 52 V 1.864002 2.945479 53 V 1.882661 3.078074 54 V 1.899744 3.219036 55 V 1.964591 3.177472 56 V 1.975152 3.265537 57 V 1.980856 3.285474 58 V 2.295255 5.457575 59 V 2.308463 5.589596 60 V 2.618795 5.230220 61 V 3.650562 10.806877 62 V 3.773019 11.080737 63 V 4.323037 14.136893 64 V 4.366523 12.564943 Total kinetic energy from orbitals= 7.561890285579D+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: ClF3 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 Cl 1 S Cor( 1S) 2.00000 -100.73414 2 Cl 1 S Cor( 2S) 1.99998 -10.67280 3 Cl 1 S Val( 3S) 1.92072 -0.92920 4 Cl 1 S Ryd( 4S) 0.01579 0.37938 5 Cl 1 S Ryd( 5S) 0.00000 4.16375 6 Cl 1 px Cor( 2p) 1.99997 -7.44436 7 Cl 1 px Val( 3p) 0.81610 -0.33070 8 Cl 1 px Ryd( 4p) 0.00612 0.49911 9 Cl 1 py Cor( 2p) 1.99998 -7.44316 10 Cl 1 py Val( 3p) 0.94211 -0.38612 11 Cl 1 py Ryd( 4p) 0.00757 0.42190 12 Cl 1 pz Cor( 2p) 2.00000 -7.42653 13 Cl 1 pz Val( 3p) 1.99699 -0.44097 14 Cl 1 pz Ryd( 4p) 0.00220 0.38714 15 Cl 1 dxy Ryd( 3d) 0.01304 0.72205 16 Cl 1 dxz Ryd( 3d) 0.00785 0.73097 17 Cl 1 dyz Ryd( 3d) 0.00340 0.71960 18 Cl 1 dx2y2 Ryd( 3d) 0.02785 0.85980 19 Cl 1 dz2 Ryd( 3d) 0.01025 0.79141 20 F 2 S Cor( 1S) 1.99999 -24.55159 21 F 2 S Val( 2S) 1.95576 -1.24230 22 F 2 S Ryd( 3S) 0.00071 1.63525 23 F 2 S Ryd( 4S) 0.00003 3.71631 24 F 2 px Val( 2p) 1.59502 -0.40558 25 F 2 px Ryd( 3p) 0.00018 1.64595 26 F 2 py Val( 2p) 1.91191 -0.39923 27 F 2 py Ryd( 3p) 0.00022 1.26117 28 F 2 pz Val( 2p) 1.99463 -0.40120 29 F 2 pz Ryd( 3p) 0.00010 1.23535 30 F 2 dxy Ryd( 3d) 0.00142 1.87896 31 F 2 dxz Ryd( 3d) 0.00128 1.87178 32 F 2 dyz Ryd( 3d) 0.00001 1.83717 33 F 2 dx2y2 Ryd( 3d) 0.00154 2.09722 34 F 2 dz2 Ryd( 3d) 0.00052 1.93596 35 F 3 S Cor( 1S) 1.99999 -24.63086 36 F 3 S Val( 2S) 1.95800 -1.30732 37 F 3 S Ryd( 3S) 0.00039 1.64044 38 F 3 S Ryd( 4S) 0.00000 3.41616 39 F 3 px Val( 2p) 1.96758 -0.45882 40 F 3 px Ryd( 3p) 0.00049 1.24721 41 F 3 py Val( 2p) 1.38764 -0.45841 42 F 3 py Ryd( 3p) 0.00016 1.55254 43 F 3 pz Val( 2p) 1.99584 -0.46052 44 F 3 pz Ryd( 3p) 0.00002 1.19064 45 F 3 dxy Ryd( 3d) 0.00153 1.83907 46 F 3 dxz Ryd( 3d) 0.00002 1.79303 47 F 3 dyz Ryd( 3d) 0.00138 1.82135 48 F 3 dx2y2 Ryd( 3d) 0.00182 2.04266 49 F 3 dz2 Ryd( 3d) 0.00057 1.88744 50 F 4 S Cor( 1S) 1.99999 -24.56380 51 F 4 S Val( 2S) 1.95607 -1.25129 52 F 4 S Ryd( 3S) 0.00075 1.64670 53 F 4 S Ryd( 4S) 0.00003 3.71425 54 F 4 px Val( 2p) 1.63033 -0.41569 55 F 4 px Ryd( 3p) 0.00019 1.63635 56 F 4 py Val( 2p) 1.86410 -0.40764 57 F 4 py Ryd( 3p) 0.00016 1.25272 58 F 4 pz Val( 2p) 1.99489 -0.41044 59 F 4 pz Ryd( 3p) 0.00009 1.22918 60 F 4 dxy Ryd( 3d) 0.00151 1.88253 61 F 4 dxz Ryd( 3d) 0.00125 1.86510 62 F 4 dyz Ryd( 3d) 0.00003 1.82773 63 F 4 dx2y2 Ryd( 3d) 0.00141 2.07362 64 F 4 dz2 Ryd( 3d) 0.00052 1.91971 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.23007 9.99992 5.67593 0.09408 15.76993 F 2 -0.46332 1.99999 7.45733 0.00600 9.46332 F 3 -0.31544 1.99999 7.30906 0.00638 9.31544 F 4 -0.45132 1.99999 7.44539 0.00593 9.45132 ======================================================================= * Total * 0.00000 15.99989 27.88772 0.11239 44.00000 Natural Population -------------------------------------------------------- Core 15.99989 ( 99.9993% of 16) Valence 27.88772 ( 99.5990% of 28) Natural Minimal Basis 43.88761 ( 99.7446% of 44) Natural Rydberg Basis 0.11239 ( 0.2554% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.92)3p( 3.76)4S( 0.02)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.96)2p( 5.50) F 3 [core]2S( 1.96)2p( 5.35)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.49) 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 43.43408 0.56592 8 3 0 11 2 3 0.14 2(2) 1.90 43.43408 0.56592 8 3 0 11 2 3 0.14 3(1) 1.80 43.43408 0.56592 8 3 0 11 0 3 0.14 4(2) 1.80 43.43408 0.56592 8 3 0 11 0 3 0.14 5(1) 1.70 43.43408 0.56592 8 3 0 11 0 3 0.14 6(2) 1.70 43.43408 0.56592 8 3 0 11 0 3 0.14 7(1) 1.60 43.43408 0.56592 8 3 0 11 0 3 0.14 8(2) 1.60 43.43408 0.56592 8 3 0 11 0 3 0.14 9(1) 1.50 42.87594 1.12406 8 1 0 13 0 2 0.67 10(2) 1.50 42.87594 1.12406 8 1 0 13 0 2 0.67 11(1) 1.90 43.43408 0.56592 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99989 ( 99.999% of 16) Valence Lewis 27.43419 ( 97.979% of 28) ================== ============================ Total Lewis 43.43408 ( 98.714% of 44) ----------------------------------------------------- Valence non-Lewis 0.52438 ( 1.192% of 44) Rydberg non-Lewis 0.04154 ( 0.094% of 44) ================== ============================ Total non-Lewis 0.56592 ( 1.286% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.87083) BD ( 1)Cl 1 - F 2 ( 18.63%) 0.4316*Cl 1 s( 9.49%)p 6.15( 58.42%)d 3.38( 32.09%) 0.0000 0.0000 -0.0826 0.2968 -0.0001 0.0000 -0.6982 0.0640 0.0000 0.2549 0.1659 0.0000 0.0000 0.0000 0.0899 0.0000 0.0000 -0.5141 0.2204 ( 81.37%) 0.9021* F 2 s( 9.42%)p 9.60( 90.45%)d 0.01( 0.13%) 0.0000 -0.3067 -0.0105 0.0017 0.9496 0.0025 0.0519 -0.0003 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0313 0.0182 2. (1.93163) BD ( 1)Cl 1 - F 3 ( 33.36%) 0.5775*Cl 1 s( 5.72%)p14.73( 84.21%)d 1.76( 10.08%) 0.0000 0.0000 0.2307 0.0629 0.0006 0.0000 -0.0476 0.0033 0.0000 -0.9056 0.1405 0.0000 0.0000 0.0000 0.0405 0.0000 0.0000 -0.3108 0.0502 ( 66.64%) 0.8164* F 3 s( 6.28%)p14.88( 93.54%)d 0.03( 0.17%) 0.0000 0.2507 0.0022 -0.0013 -0.0393 -0.0004 0.9664 0.0033 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0359 -0.0209 3. (1.86427) BD ( 1)Cl 1 - F 4 ( 18.30%) 0.4278*Cl 1 s( 9.62%)p 5.96( 57.36%)d 3.43( 33.02%) 0.0000 0.0000 0.0861 -0.2980 0.0000 0.0000 -0.7100 0.0407 0.0000 -0.1854 -0.1831 0.0000 0.0000 0.0000 -0.0632 0.0000 0.0000 0.5261 -0.2222 ( 81.70%) 0.9039* F 4 s( 8.95%)p10.16( 90.92%)d 0.01( 0.13%) 0.0000 0.2989 0.0109 -0.0019 0.8987 0.0027 -0.3187 -0.0006 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0264 -0.0180 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 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 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99927) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0316 0.0000 -0.0021 -0.0116 0.0000 0.0000 13. (1.99897) LP ( 2)Cl 1 s( 93.14%)p 0.07( 6.74%)d 0.00( 0.11%) 0.0000 0.0000 0.9651 0.0094 -0.0001 0.0000 0.0150 0.0015 0.0000 0.2587 0.0165 0.0000 0.0000 0.0000 0.0068 0.0000 0.0000 -0.0263 0.0203 14. (1.99911) LP ( 1) F 2 s( 89.18%)p 0.12( 10.82%)d 0.00( 0.00%) 0.0000 0.9444 -0.0030 0.0003 0.3109 -0.0038 -0.1073 0.0006 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0007 -0.0004 15. (1.99572) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0007 0.0000 -0.0233 0.0010 0.0000 0.0000 16. (1.91322) LP ( 3) F 2 s( 1.40%)p70.56( 98.54%)d 0.05( 0.07%) 0.0000 0.1182 0.0005 -0.0003 -0.0161 0.0003 0.9925 -0.0007 0.0000 0.0000 -0.0259 0.0000 0.0000 -0.0011 -0.0017 17. (1.99941) LP ( 1) F 3 s( 93.35%)p 0.07( 6.65%)d 0.00( 0.00%) 0.0000 0.9662 -0.0011 0.0002 -0.0507 0.0001 -0.2528 0.0028 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0019 -0.0015 18. (1.99696) LP ( 2) F 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 0.9997 -0.0006 0.0000 -0.0004 0.0236 0.0000 0.0000 19. (1.96978) LP ( 3) F 3 s( 0.35%)p99.99( 99.59%)d 0.19( 0.07%) 0.0000 0.0590 0.0013 -0.0002 0.9976 -0.0020 0.0252 0.0008 0.0000 0.0000 0.0256 0.0000 0.0000 -0.0018 -0.0005 20. (1.99905) LP ( 1) F 4 s( 87.98%)p 0.14( 12.02%)d 0.00( 0.00%) 0.0000 0.9380 -0.0034 0.0003 -0.3385 0.0038 -0.0749 -0.0001 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0024 -0.0003 21. (1.99595) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0010 0.0000 0.0227 -0.0036 0.0000 0.0000 22. (1.90004) LP ( 3) F 4 s( 3.08%)p31.49( 96.86%)d 0.02( 0.07%) 0.0000 0.1754 0.0025 -0.0005 0.2766 0.0006 0.9445 -0.0005 0.0000 0.0000 0.0233 0.0000 0.0000 0.0112 -0.0033 23. (0.01369) RY*( 1)Cl 1 s( 8.26%)p 1.60( 13.17%)d 9.52( 78.57%) 0.0000 0.0000 0.0160 0.2869 -0.0001 0.0000 0.0106 -0.0967 0.0000 -0.0655 -0.3435 0.0000 0.0000 0.0000 0.8042 0.0000 0.0000 0.2518 0.2750 24. (0.00948) RY*( 2)Cl 1 s( 14.91%)p 1.93( 28.81%)d 3.77( 56.27%) 0.0000 0.0000 0.0263 0.3853 -0.0014 0.0000 -0.0101 -0.0208 0.0000 -0.0878 -0.5290 0.0000 0.0000 0.0000 -0.5715 0.0000 0.0000 0.1173 0.4716 25. (0.00795) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0019 0.0000 0.9895 -0.1446 0.0000 0.0000 26. (0.00303) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.0369 0.0000 0.1444 0.9888 0.0000 0.0000 27. (0.00219) RY*( 5)Cl 1 s( 0.04%)p99.99( 99.50%)d12.75( 0.47%) 0.0000 0.0000 0.0017 0.0190 0.0010 0.0000 0.0755 0.9908 0.0000 -0.0128 -0.0862 0.0000 0.0000 0.0000 0.0667 0.0000 0.0000 0.0127 0.0083 28. (0.00043) RY*( 6)Cl 1 s( 4.27%)p 8.07( 34.46%)d14.35( 61.27%) 0.0000 0.0000 0.0084 0.1946 0.0688 0.0000 0.0026 -0.0461 0.0000 0.0148 -0.5850 0.0000 0.0000 0.0000 0.0278 0.0000 0.0000 -0.3702 -0.6891 29. (0.00022) RY*( 7)Cl 1 s( 55.31%)p 0.31( 17.33%)d 0.49( 27.36%) 0.0000 0.0000 0.0136 0.7360 0.1057 0.0000 -0.0034 0.0254 0.0000 -0.0355 0.4139 0.0000 0.0000 0.0000 -0.0880 0.0000 0.0000 0.3834 -0.3448 30. (0.00020) RY*( 8)Cl 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0320 0.9988 0.0000 -0.0071 -0.0359 0.0000 0.0000 31. (0.00000) RY*( 9)Cl 1 s( 99.24%)p 0.00( 0.00%)d 0.01( 0.75%) 32. (0.00071) RY*( 1) F 2 s( 66.96%)p 0.24( 16.34%)d 0.25( 16.70%) 0.0000 0.0013 0.8173 0.0404 -0.0017 -0.4024 0.0060 0.0376 0.0000 0.0000 0.2472 0.0000 0.0000 -0.2882 0.1510 33. (0.00028) RY*( 2) F 2 s( 2.00%)p39.10( 78.21%)d 9.89( 19.79%) 0.0000 -0.0020 0.0687 0.1236 0.0049 -0.1100 -0.0086 0.8775 0.0000 0.0000 -0.3818 0.0000 0.0000 0.2049 0.1004 34. (0.00023) RY*( 3) F 2 s( 0.00%)p 1.00( 20.04%)d 3.99( 79.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.4472 0.0000 0.8909 -0.0769 0.0000 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 78.86%)d 0.27( 21.14%) 36. (0.00004) RY*( 5) F 2 s( 3.83%)p 4.89( 18.74%)d20.22( 77.44%) 37. (0.00003) RY*( 6) F 2 s( 72.75%)p 0.36( 25.97%)d 0.02( 1.28%) 38. (0.00004) RY*( 7) F 2 s( 6.21%)p 0.68( 4.22%)d14.43( 89.57%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.15%)d85.76( 98.85%) 40. (0.00000) RY*( 9) F 2 s( 46.77%)p 1.11( 51.97%)d 0.03( 1.26%) 41. (0.00000) RY*(10) F 2 s( 1.49%)p 3.19( 4.74%)d62.97( 93.77%) 42. (0.00070) RY*( 1) F 3 s( 10.12%)p 6.29( 63.62%)d 2.60( 26.27%) 0.0000 0.0012 0.3179 -0.0095 -0.0118 0.7911 0.0032 0.1006 0.0000 0.0000 0.5047 0.0000 0.0000 0.0828 0.0337 43. (0.00045) RY*( 2) F 3 s( 63.87%)p 0.47( 30.30%)d 0.09( 5.84%) 0.0000 -0.0006 0.7984 0.0361 0.0025 -0.2755 -0.0008 0.4765 0.0000 0.0000 -0.1723 0.0000 0.0000 -0.0249 0.1675 44. (0.00028) RY*( 3) F 3 s( 0.00%)p 1.00( 6.43%)d14.54( 93.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0230 -0.2526 0.0000 -0.0156 0.9672 0.0000 0.0000 45. (0.00006) RY*( 4) F 3 s( 1.73%)p11.46( 19.80%)d45.44( 78.47%) 46. (0.00002) RY*( 5) F 3 s( 0.00%)p 1.00( 12.70%)d 6.88( 87.30%) 47. (0.00003) RY*( 6) F 3 s( 0.03%)p99.99( 8.59%)d99.99( 91.38%) 48. (0.00002) RY*( 7) F 3 s( 2.51%)p 7.48( 18.75%)d31.40( 78.74%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 80.93%)d 0.24( 19.07%) 50. (0.00000) RY*( 9) F 3 s( 96.24%)p 0.01( 1.31%)d 0.03( 2.45%) 51. (0.00000) RY*(10) F 3 s( 25.53%)p 2.27( 57.86%)d 0.65( 16.61%) 52. (0.00073) RY*( 1) F 4 s( 67.88%)p 0.26( 17.46%)d 0.22( 14.66%) 0.0000 0.0009 0.8226 0.0472 0.0013 0.4174 0.0038 -0.0175 0.0000 0.0000 -0.0933 0.0000 0.0000 -0.3360 0.1581 53. (0.00023) RY*( 2) F 4 s( 3.38%)p19.68( 66.56%)d 8.89( 30.06%) 0.0000 -0.0004 0.0706 0.1698 -0.0034 0.1750 -0.0128 0.7967 0.0000 0.0000 0.4429 0.0000 0.0000 0.3027 0.1131 54. (0.00024) RY*( 3) F 4 s( 0.00%)p 1.00( 10.61%)d 8.43( 89.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.3250 0.0000 0.9375 -0.1225 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 89.44%)d 0.12( 10.56%) 56. (0.00005) RY*( 5) F 4 s( 6.25%)p 1.41( 8.80%)d13.59( 84.95%) 57. (0.00003) RY*( 6) F 4 s( 70.45%)p 0.32( 22.84%)d 0.10( 6.72%) 58. (0.00003) RY*( 7) F 4 s( 11.79%)p 1.93( 22.71%)d 5.56( 65.50%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*( 9) F 4 s( 38.40%)p 1.54( 59.14%)d 0.06( 2.46%) 61. (0.00000) RY*(10) F 4 s( 1.85%)p 1.46( 2.70%)d51.61( 95.45%) 62. (0.16941) BD*( 1)Cl 1 - F 2 ( 81.37%) 0.9021*Cl 1 s( 9.49%)p 6.15( 58.42%)d 3.38( 32.09%) 0.0000 0.0000 -0.0826 0.2968 -0.0001 0.0000 -0.6982 0.0640 0.0000 0.2549 0.1659 0.0000 0.0000 0.0000 0.0899 0.0000 0.0000 -0.5141 0.2204 ( 18.63%) -0.4316* F 2 s( 9.42%)p 9.60( 90.45%)d 0.01( 0.13%) 0.0000 -0.3067 -0.0105 0.0017 0.9496 0.0025 0.0519 -0.0003 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0313 0.0182 63. (0.18112) BD*( 1)Cl 1 - F 3 ( 66.64%) 0.8164*Cl 1 s( 5.72%)p14.73( 84.21%)d 1.76( 10.08%) 0.0000 0.0000 0.2307 0.0629 0.0006 0.0000 -0.0476 0.0033 0.0000 -0.9056 0.1405 0.0000 0.0000 0.0000 0.0405 0.0000 0.0000 -0.3108 0.0502 ( 33.36%) -0.5775* F 3 s( 6.28%)p14.88( 93.54%)d 0.03( 0.17%) 0.0000 0.2507 0.0022 -0.0013 -0.0393 -0.0004 0.9664 0.0033 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0359 -0.0209 64. (0.17385) BD*( 1)Cl 1 - F 4 ( 81.70%) 0.9039*Cl 1 s( 9.62%)p 5.96( 57.36%)d 3.43( 33.02%) 0.0000 0.0000 0.0861 -0.2980 0.0000 0.0000 -0.7100 0.0407 0.0000 -0.1854 -0.1831 0.0000 0.0000 0.0000 -0.0632 0.0000 0.0000 0.5261 -0.2222 ( 18.30%) -0.4278* F 4 s( 8.95%)p10.16( 90.92%)d 0.01( 0.13%) 0.0000 0.2989 0.0109 -0.0019 0.8987 0.0027 -0.3187 -0.0006 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0264 -0.0180 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)Cl 1 - F 2 90.0 357.0 90.0 146.4 149.4 90.0 183.1 6.1 2. BD ( 1)Cl 1 - F 3 90.0 269.5 90.0 266.7 2.8 90.0 92.3 2.8 3. BD ( 1)Cl 1 - F 4 90.0 172.0 90.0 28.8 143.2 90.0 340.5 11.5 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.9 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 1.5 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 73.6 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 357.0 90.0 146.4 149.4 90.0 183.1 6.1 63. BD*( 1)Cl 1 - F 3 90.0 269.5 90.0 266.7 2.8 90.0 92.3 2.8 64. BD*( 1)Cl 1 - F 4 90.0 172.0 90.0 28.8 143.2 90.0 340.5 11.5 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)Cl 1 - F 2 / 29. RY*( 7)Cl 1 2.42 1.23 0.050 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 4.42 0.79 0.053 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 19.70 0.54 0.093 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 84.48 0.79 0.234 2. BD ( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 2.07 1.34 0.048 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 31.69 0.90 0.155 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 1.39 0.65 0.028 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 33.45 0.90 0.159 3. BD ( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 2.56 1.22 0.052 3. BD ( 1)Cl 1 - F 4 / 38. RY*( 7) F 2 0.61 2.91 0.039 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 88.58 0.79 0.238 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 18.84 0.53 0.090 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 5.61 0.79 0.060 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.86 24.74 0.200 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 2.03 24.75 0.209 13. LP ( 2)Cl 1 / 32. RY*( 1) F 2 0.59 2.64 0.035 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 0.60 2.66 0.036 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.63 1.09 0.024 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.80 1.64 0.032 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 6.43 1.33 0.086 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.78 1.13 0.050 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 1.37 1.04 0.034 16. LP ( 3) F 2 / 24. RY*( 2)Cl 1 2.27 0.95 0.042 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 6.82 0.35 0.044 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.19 0.60 0.033 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 0.91 1.43 0.034 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 0.63 1.43 0.028 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 2.19 1.18 0.045 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 1.84 1.09 0.040 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 0.60 1.00 0.022 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 3.22 0.65 0.042 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.35 0.65 0.036 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.81 1.64 0.032 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 6.96 1.33 0.090 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.68 1.14 0.049 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 3.69 1.06 0.057 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 3.68 0.63 0.044 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 8.60 0.37 0.051 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 7.73 0.43 0.178 62. BD*( 1)Cl 1 - F 2 / 38. RY*( 7) F 2 1.28 2.12 0.160 62. BD*( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 0.95 1.57 0.118 62. BD*( 1)Cl 1 - F 2 / 58. RY*( 7) F 4 0.54 1.71 0.093 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 1.00 0.69 0.075 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 1.66 0.60 0.092 63. BD*( 1)Cl 1 - F 3 / 28. RY*( 6)Cl 1 0.63 0.83 0.068 63. BD*( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 1.03 0.69 0.079 63. BD*( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 22.59 0.26 0.162 63. BD*( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 28.57 0.26 0.181 64. BD*( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 7.84 0.43 0.177 64. BD*( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 0.89 1.55 0.113 64. BD*( 1)Cl 1 - F 4 / 38. RY*( 7) F 2 0.72 2.12 0.118 64. BD*( 1)Cl 1 - F 4 / 56. RY*( 5) F 4 0.93 1.97 0.130 64. BD*( 1)Cl 1 - F 4 / 58. RY*( 7) F 4 0.71 1.71 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.87083 -0.60336 64(g),63(g),62(g),29(g) 2. BD ( 1)Cl 1 - F 3 1.93163 -0.71368 64(g),62(g),29(g),63(g) 3. BD ( 1)Cl 1 - F 4 1.86427 -0.59934 62(g),63(g),64(g),29(g) 38(v) 4. CR ( 1)Cl 1 2.00000 -100.73414 5. CR ( 2)Cl 1 1.99998 -10.67277 6. CR ( 3)Cl 1 1.99997 -7.44436 7. CR ( 4)Cl 1 1.99998 -7.44316 8. CR ( 5)Cl 1 2.00000 -7.42653 9. CR ( 1) F 2 1.99999 -24.55165 64(v) 10. CR ( 1) F 3 1.99999 -24.63087 11. CR ( 1) F 4 1.99999 -24.56387 62(v) 12. LP ( 1)Cl 1 1.99927 -0.44207 13. LP ( 2)Cl 1 1.99897 -0.90237 62(g),52(v),32(v) 14. LP ( 1) F 2 1.99911 -1.13955 64(v),27(v) 15. LP ( 2) F 2 1.99572 -0.40213 25(v) 16. LP ( 3) F 2 1.91322 -0.41222 63(v),24(v),64(v),23(v) 17. LP ( 1) F 3 1.99941 -1.23993 62(v),64(v) 18. LP ( 2) F 3 1.99696 -0.46150 26(v) 19. LP ( 3) F 3 1.96978 -0.46276 62(v),64(v),23(v),24(v) 20. LP ( 1) F 4 1.99905 -1.13877 62(v),27(v) 21. LP ( 2) F 4 1.99595 -0.41134 25(v) 22. LP ( 3) F 4 1.90004 -0.43636 63(v),23(v),62(v) 23. RY*( 1)Cl 1 0.01369 0.62470 24. RY*( 2)Cl 1 0.00948 0.53790 25. RY*( 3)Cl 1 0.00795 0.73123 26. RY*( 4)Cl 1 0.00303 0.71744 27. RY*( 5)Cl 1 0.00219 0.49877 28. RY*( 6)Cl 1 0.00043 0.76245 29. RY*( 7)Cl 1 0.00022 0.62393 30. RY*( 8)Cl 1 0.00020 0.39014 31. RY*( 9)Cl 1 0.00000 4.12732 32. RY*( 1) F 2 0.00071 1.74077 33. RY*( 2) F 2 0.00028 1.48769 34. RY*( 3) F 2 0.00023 1.70714 35. RY*( 4) F 2 0.00007 1.40771 36. RY*( 5) F 2 0.00004 1.78996 37. RY*( 6) F 2 0.00003 2.26499 38. RY*( 7) F 2 0.00004 2.31388 39. RY*( 8) F 2 0.00001 1.83037 40. RY*( 9) F 2 0.00000 2.73875 41. RY*( 10) F 2 0.00000 1.83669 42. RY*( 1) F 3 0.00070 1.50816 43. RY*( 2) F 3 0.00045 1.76141 44. RY*( 3) F 3 0.00028 1.75689 45. RY*( 4) F 3 0.00006 1.68876 46. RY*( 5) F 3 0.00002 1.72136 47. RY*( 6) F 3 0.00003 1.95838 48. RY*( 7) F 3 0.00002 1.86543 49. RY*( 8) F 3 0.00000 1.32775 50. RY*( 9) F 3 0.00000 3.45869 51. RY*( 10) F 3 0.00000 1.38663 52. RY*( 1) F 4 0.00073 1.75893 53. RY*( 2) F 4 0.00023 1.55644 54. RY*( 3) F 4 0.00024 1.76863 55. RY*( 4) F 4 0.00007 1.32660 56. RY*( 5) F 4 0.00005 2.15798 57. RY*( 6) F 4 0.00003 2.28848 58. RY*( 7) F 4 0.00003 1.89733 59. RY*( 8) F 4 0.00000 1.82769 60. RY*( 9) F 4 0.00000 2.62471 61. RY*( 10) F 4 0.00000 1.84393 62. BD*( 1)Cl 1 - F 2 0.16941 0.18963 64(g),63(g),29(g),38(g) 52(v),58(v) 63. BD*( 1)Cl 1 - F 3 0.18112 -0.06655 64(g),62(g),24(g),29(g) 23(g),28(g) 64. BD*( 1)Cl 1 - F 4 0.17385 0.18966 62(g),63(g),29(g),56(g) 32(v),38(v),58(g) ------------------------------- Total Lewis 43.43408 ( 98.7138%) Valence non-Lewis 0.52438 ( 1.1918%) Rydberg non-Lewis 0.04154 ( 0.0944%) ------------------------------- Total unit 1 44.00000 (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 17 -0.001245343 0.004224992 -0.013601917 2 9 -0.006865298 0.007550143 -0.018635460 3 9 0.016274527 -0.007803084 0.008039709 4 9 -0.008163886 -0.003972050 0.024197668 ------------------------------------------------------------------- Cartesian Forces: Max 0.024197668 RMS 0.011951881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029847283 RMS 0.017612633 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 0.37121 R2 0.00000 0.37121 R3 0.00000 0.00000 0.37121 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00502 A4 0.00000 0.00502 D1 0.00000 0.00000 0.00502 ITU= 0 Eigenvalues --- 0.00502 0.08668 0.25000 0.37121 0.37121 Eigenvalues --- 0.37121 RFO step: Lambda=-1.17358310D-02 EMin= 5.02139073D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13437488 RMS(Int)= 0.00867787 Iteration 2 RMS(Cart)= 0.00925678 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.17D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19364 0.02106 0.00000 0.05499 0.05499 3.24863 R2 3.19364 -0.01521 0.00000 -0.03973 -0.03973 3.15391 R3 3.19364 0.02073 0.00000 0.05413 0.05413 3.24777 A1 1.52716 0.01042 0.00000 -0.02179 -0.02179 1.50537 A2 1.70138 -0.02985 0.00000 -0.17563 -0.17563 1.52575 A3 3.22854 -0.01943 0.00000 -0.19742 -0.19742 3.03112 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029847 0.000450 NO RMS Force 0.017613 0.000300 NO Maximum Displacement 0.210162 0.001800 NO RMS Displacement 0.137219 0.001200 NO Predicted change in Energy=-6.324623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.809662 0.647880 -0.191247 2 9 0 -1.281534 1.240143 -1.734578 3 9 0 -2.354175 1.035730 0.308280 4 9 0 -0.513112 0.099235 1.410249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.719101 0.000000 3 F 1.668975 2.316380 0.000000 4 F 1.718646 3.432504 2.341127 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] 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 17 0 0.000000 0.380203 0.000000 2 9 0 1.715512 0.269172 0.000000 3 9 0 0.001328 -1.288772 0.000000 4 9 0 -1.716840 0.301439 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7315707 4.5152546 3.3331516 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.0181031093 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= 9.72D-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\im915\1styearlab\I_Merritt_01096773_optf_pop_ClF3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999468 0.000000 0.000000 -0.032603 Ang= -3.74 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') (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") 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) = -759.465096014 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0044 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 17 -0.006954823 0.002216127 0.000568066 2 9 0.000213132 0.000983626 -0.003781589 3 9 0.006915949 -0.002345124 -0.000058780 4 9 -0.000174258 -0.000854629 0.003272302 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954823 RMS 0.003338150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006962774 RMS 0.003490875 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= -6.97D-03 DEPred=-6.32D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3695D-01 Trust test= 1.10D+00 RLast= 2.79D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36090 R2 0.01444 0.35747 R3 -0.00963 0.01396 0.36227 A1 0.02105 -0.01254 0.02093 0.25138 A2 0.03957 -0.03931 0.03814 -0.03864 0.13821 A3 -0.03060 0.01406 -0.03073 -0.01291 0.04580 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.04233 A4 0.00000 0.00502 D1 0.00000 0.00000 0.00502 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.10183 0.22713 0.34081 0.37121 Eigenvalues --- 0.37527 RFO step: Lambda=-2.86344179D-04 EMin= 5.02139073D-03 Quartic linear search produced a step of 0.06881. Iteration 1 RMS(Cart)= 0.01575004 RMS(Int)= 0.00010058 Iteration 2 RMS(Cart)= 0.00009591 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.83D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24863 0.00368 0.00378 0.00778 0.01156 3.26019 R2 3.15391 -0.00696 -0.00273 -0.01801 -0.02075 3.13316 R3 3.24777 0.00329 0.00372 0.00672 0.01044 3.25821 A1 1.50537 0.00377 -0.00150 0.02296 0.02146 1.52682 A2 1.52575 -0.00318 -0.01209 0.00198 -0.01010 1.51565 A3 3.03112 0.00059 -0.01358 0.02494 0.01136 3.04247 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006963 0.000450 NO RMS Force 0.003491 0.000300 NO Maximum Displacement 0.025183 0.001800 NO RMS Displacement 0.015696 0.001200 NO Predicted change in Energy=-1.726659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.817564 0.651105 -0.193129 2 9 0 -1.275818 1.241915 -1.747905 3 9 0 -2.347646 1.029964 0.320941 4 9 0 -0.517453 0.100006 1.412796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.725219 0.000000 3 F 1.657996 2.339628 0.000000 4 F 1.724172 3.445156 2.325204 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] 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 17 0 0.000000 0.374088 0.000000 2 9 0 1.723468 0.296366 0.000000 3 9 0 -0.001814 -1.283908 0.000000 4 9 0 -1.721654 0.280932 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8355196 4.4823343 3.3221836 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9169548085 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= 9.78D-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\im915\1styearlab\I_Merritt_01096773_optf_pop_ClF3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004820 Ang= -0.55 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') (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") 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) = -759.465277281 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0044 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 17 -0.002027622 0.000371015 0.001150311 2 9 -0.001005079 0.000532481 -0.000677574 3 9 0.002378267 -0.000252145 -0.002004432 4 9 0.000654433 -0.000651351 0.001531695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378267 RMS 0.001299392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873883 RMS 0.001581353 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= -1.81D-04 DEPred=-1.73D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1082D-01 Trust test= 1.05D+00 RLast= 3.69D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.34535 R2 0.05257 0.27478 R3 -0.03063 0.05784 0.33892 A1 0.00421 0.03903 -0.00818 0.24071 A2 -0.00177 0.01422 0.01447 -0.12499 0.23315 A3 -0.00662 -0.02586 -0.01060 0.02840 0.03060 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.03524 A4 0.00000 0.00502 D1 0.00000 0.00000 0.00502 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.09980 0.21052 0.35381 0.37329 Eigenvalues --- 0.38368 RFO step: Lambda=-7.42138204D-05 EMin= 5.02139073D-03 Quartic linear search produced a step of 0.07053. Iteration 1 RMS(Cart)= 0.00753496 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26019 0.00106 0.00082 0.00487 0.00569 3.26588 R2 3.13316 -0.00287 -0.00146 -0.01123 -0.01269 3.12047 R3 3.25821 0.00175 0.00074 0.00671 0.00745 3.26566 A1 1.52682 -0.00213 0.00151 -0.00806 -0.00654 1.52028 A2 1.51565 0.00168 -0.00071 0.00342 0.00271 1.51835 A3 3.04247 -0.00046 0.00080 -0.00464 -0.00384 3.03863 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002874 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.011760 0.001800 NO RMS Displacement 0.007535 0.001200 NO Predicted change in Energy=-3.788354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.817253 0.650715 -0.192114 2 9 0 -1.281248 1.243711 -1.747696 3 9 0 -2.342394 1.029909 0.314718 4 9 0 -0.517587 0.098655 1.417796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728228 0.000000 3 F 1.651279 2.329226 0.000000 4 F 1.728114 3.451763 2.326787 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] 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 17 0 0.000000 0.374140 0.000000 2 9 0 1.726010 0.286606 0.000000 3 9 0 -0.000257 -1.277139 0.000000 4 9 0 -1.725752 0.283824 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9675612 4.4652708 3.3215299 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9722417630 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= 9.86D-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\im915\1styearlab\I_Merritt_01096773_optf_pop_ClF3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001211 Ang= 0.14 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') (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") 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) = -759.465315511 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0044 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 17 -0.000178447 0.000015084 0.000164124 2 9 0.000063444 0.000008519 -0.000108047 3 9 -0.000193054 0.000106680 -0.000145906 4 9 0.000308056 -0.000130284 0.000089829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308056 RMS 0.000148509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543504 RMS 0.000263183 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= -3.82D-05 DEPred=-3.79D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3146D-02 Trust test= 1.01D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33970 R2 0.05353 0.29283 R3 -0.03768 0.06281 0.32934 A1 0.01760 0.01894 0.00954 0.22352 A2 0.00925 0.02321 0.02180 -0.12894 0.17356 A3 -0.02492 0.00674 -0.03432 0.03461 0.02619 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.06303 A4 0.00000 0.00502 D1 0.00000 0.00000 0.00502 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.09697 0.21912 0.32661 0.37428 Eigenvalues --- 0.37812 RFO step: Lambda=-3.82064693D-06 EMin= 5.02139073D-03 Quartic linear search produced a step of 0.00538. Iteration 1 RMS(Cart)= 0.00278408 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.35D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26588 0.00008 0.00003 0.00052 0.00055 3.26643 R2 3.12047 0.00016 -0.00007 -0.00011 -0.00018 3.12028 R3 3.26566 0.00018 0.00004 0.00081 0.00085 3.26651 A1 1.52028 -0.00012 -0.00004 0.00103 0.00100 1.52128 A2 1.51835 0.00054 0.00001 0.00344 0.00346 1.52181 A3 3.03863 0.00043 -0.00002 0.00447 0.00445 3.04309 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.004661 0.001800 NO RMS Displacement 0.002784 0.001200 NO Predicted change in Energy=-1.911378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.818970 0.651053 -0.191225 2 9 0 -1.280036 1.243446 -1.748230 3 9 0 -2.344356 1.030725 0.314197 4 9 0 -0.515120 0.097766 1.417960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728518 0.000000 3 F 1.651183 2.330586 0.000000 4 F 1.728562 3.452888 2.331268 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] 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 17 0 0.000000 0.372556 0.000000 2 9 0 1.726404 0.287081 0.000000 3 9 0 0.000081 -1.278627 0.000000 4 9 0 -1.726484 0.287829 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9411003 4.4623655 3.3181850 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9049222185 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= 9.85D-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\im915\1styearlab\I_Merritt_01096773_optf_pop_ClF3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000347 Ang= 0.04 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') (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") 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) = -759.465316663 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0044 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 17 0.000182641 -0.000038550 -0.000085249 2 9 -0.000062670 0.000022335 -0.000003348 3 9 -0.000010919 -0.000013367 0.000061194 4 9 -0.000109052 0.000029582 0.000027402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182641 RMS 0.000073092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192669 RMS 0.000095886 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.15D-06 DEPred=-1.91D-06 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-03 DXNew= 8.4853D-01 1.7445D-02 Trust test= 6.03D-01 RLast= 5.82D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33952 R2 0.05818 0.29072 R3 -0.03861 0.06713 0.32832 A1 0.01580 0.02717 0.00752 0.21163 A2 -0.00381 0.02361 0.01155 -0.13936 0.18884 A3 -0.02012 -0.00272 -0.02471 0.03325 0.04794 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.10120 A4 0.00000 0.00502 D1 0.00000 0.00000 0.00502 ITU= 1 1 1 1 0 Eigenvalues --- 0.00502 0.13303 0.21271 0.33474 0.37630 Eigenvalues --- 0.38326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.79640007D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71789 0.28211 Iteration 1 RMS(Cart)= 0.00079961 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.55D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26643 0.00003 -0.00015 0.00011 -0.00005 3.26638 R2 3.12028 0.00003 0.00005 0.00018 0.00023 3.12051 R3 3.26651 0.00000 -0.00024 0.00012 -0.00012 3.26639 A1 1.52128 -0.00001 -0.00028 -0.00015 -0.00044 1.52084 A2 1.52181 -0.00019 -0.00097 0.00002 -0.00095 1.52085 A3 3.04309 -0.00019 -0.00126 -0.00013 -0.00139 3.04170 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-2.269995D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7285 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6512 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7286 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.1628 -DE/DX = 0.0 ! ! A2 A(3,1,4) 87.1933 -DE/DX = -0.0002 ! ! A3 L(2,1,4,3,-1) 174.356 -DE/DX = -0.0002 ! ! A4 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.818970 0.651053 -0.191225 2 9 0 -1.280036 1.243446 -1.748230 3 9 0 -2.344356 1.030725 0.314197 4 9 0 -0.515120 0.097766 1.417960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728518 0.000000 3 F 1.651183 2.330586 0.000000 4 F 1.728562 3.452888 2.331268 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] 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 17 0 0.000000 0.372556 0.000000 2 9 0 1.726404 0.287081 0.000000 3 9 0 0.000081 -1.278627 0.000000 4 9 0 -1.726484 0.287829 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9411003 4.4623655 3.3181850 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79318 -24.77834 -24.69688 -24.69685 -9.68447 Alpha occ. eigenvalues -- -7.45029 -7.44827 -7.43166 -1.28174 -1.17373 Alpha occ. eigenvalues -- -1.17140 -0.89008 -0.59484 -0.58892 -0.53825 Alpha occ. eigenvalues -- -0.47549 -0.43673 -0.41266 -0.40891 -0.39206 Alpha occ. eigenvalues -- -0.37428 -0.33454 Alpha virt. eigenvalues -- -0.15081 -0.05189 0.28391 0.34775 0.38097 Alpha virt. eigenvalues -- 0.39114 0.59807 0.64045 0.65985 0.77362 Alpha virt. eigenvalues -- 0.80461 1.06254 1.12225 1.12581 1.16602 Alpha virt. eigenvalues -- 1.20766 1.23713 1.24955 1.25832 1.36147 Alpha virt. eigenvalues -- 1.47559 1.54905 1.78125 1.78330 1.78351 Alpha virt. eigenvalues -- 1.81984 1.82410 1.84524 1.84892 1.87464 Alpha virt. eigenvalues -- 1.89368 1.92762 1.94231 1.94925 1.99792 Alpha virt. eigenvalues -- 2.21565 2.32067 2.60850 3.64106 3.80971 Alpha virt. eigenvalues -- 4.21023 4.30371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79318 -24.77834 -24.69688 -24.69685 -9.68447 1 1 Cl 1S 0.99601 0.00000 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00003 0.00003 0.00003 1.02278 3 2PX 0.00000 0.00000 0.00007 -0.00008 0.00000 4 2PY -0.00008 0.00011 0.00001 0.00001 -0.01150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02099 -0.00052 -0.00056 -0.00053 0.06931 7 3PX 0.00000 0.00000 -0.00013 0.00014 0.00000 8 3PY 0.00001 -0.00028 -0.00003 -0.00003 -0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00043 -0.00040 -0.01071 11 4PX 0.00000 0.00000 0.00103 -0.00111 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00060 0.00056 -0.01404 15 5YY 0.00758 0.00067 0.00019 0.00017 -0.01444 16 5ZZ 0.00757 0.00020 0.00016 0.00015 -0.01602 17 5XY 0.00000 0.00000 0.00002 -0.00002 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.00001 0.03431 0.99239 -0.00008 21 2S 0.00008 0.00006 0.00110 0.01931 -0.00014 22 2PX -0.00005 -0.00002 -0.00008 -0.00042 -0.00011 23 2PY 0.00000 -0.00003 0.00001 0.00002 0.00002 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00013 -0.00006 -0.00089 0.01590 0.00117 26 3PX -0.00005 0.00002 0.00029 -0.00022 0.00110 27 3PY 0.00000 0.00011 -0.00004 0.00001 -0.00010 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00001 0.00001 -0.00005 -0.00823 -0.00126 30 4YY 0.00006 -0.00002 0.00005 -0.00818 -0.00001 31 4ZZ 0.00006 0.00007 0.00005 -0.00818 -0.00001 32 4XY 0.00001 -0.00009 0.00002 0.00000 0.00006 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.99303 0.00001 0.00001 -0.00009 36 2S 0.00008 0.01957 0.00012 0.00011 -0.00021 37 2PX 0.00000 0.00000 -0.00003 0.00003 0.00000 38 2PY 0.00004 0.00062 0.00002 0.00002 0.00009 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00006 0.01507 -0.00023 -0.00021 0.00124 41 3PX 0.00000 0.00000 0.00004 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-0.00001 0.00009 0.00000 -0.00001 -0.00006 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 -- -7.45029 -7.44827 -7.43166 -1.28174 -1.17373 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03202 0.02000 2 2S 0.00000 0.01264 0.00000 -0.14078 -0.08839 3 2PX 0.99067 0.00033 0.00000 -0.00001 0.00029 4 2PY -0.00033 0.99077 0.00000 0.04753 -0.02038 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28343 0.18033 7 3PX 0.03012 0.00001 0.00000 0.00002 -0.00063 8 3PY -0.00001 0.02955 0.00000 -0.10310 0.04287 9 3PZ 0.00000 0.00000 0.02632 0.00000 0.00000 10 4S 0.00000 -0.00208 0.00000 0.04018 0.04228 11 4PX -0.00622 0.00000 0.00000 0.00000 -0.00002 12 4PY 0.00000 -0.00629 0.00000 0.00738 0.00253 13 4PZ 0.00000 0.00000 -0.00687 0.00000 0.00000 14 5XX 0.00000 0.00076 0.00000 -0.00165 0.03631 15 5YY 0.00000 -0.00272 0.00000 0.02142 -0.02845 16 5ZZ 0.00000 0.00086 0.00000 -0.02117 -0.01105 17 5XY -0.00096 0.00000 0.00000 -0.00001 0.00002 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00076 0.00000 0.00000 20 2 F 1S 0.00001 -0.00001 0.00000 -0.05191 -0.14094 21 2S 0.00068 -0.00005 0.00000 0.11409 0.31115 22 2PX -0.00038 -0.00003 0.00000 -0.02922 -0.04176 23 2PY -0.00001 -0.00004 0.00000 -0.00341 0.00498 24 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 25 3S -0.00065 0.00030 0.00000 0.10750 0.31163 26 3PX 0.00294 -0.00011 0.00000 -0.01870 -0.03191 27 3PY -0.00008 0.00025 0.00000 -0.00319 0.00378 28 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 29 4XX -0.00188 0.00004 0.00000 0.00931 0.01756 30 4YY 0.00073 -0.00009 0.00000 0.00184 0.00264 31 4ZZ 0.00073 0.00002 0.00000 0.00100 0.00225 32 4XY 0.00011 0.00044 0.00000 0.00068 -0.00085 33 4XZ 0.00000 0.00000 0.00037 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 3 F 1S 0.00000 -0.00009 0.00000 -0.19300 0.10880 36 2S 0.00000 -0.00126 0.00000 0.43095 -0.24567 37 2PX -0.00005 0.00000 0.00000 0.00000 -0.00004 38 2PY 0.00000 -0.00041 0.00000 0.08270 -0.01365 39 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 40 3S 0.00000 0.00268 0.00000 0.41147 -0.24566 41 3PX 0.00013 0.00000 0.00000 0.00000 -0.00004 42 3PY 0.00000 0.00405 0.00000 0.05666 -0.01539 43 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 44 4XX 0.00000 -0.00114 0.00000 0.00402 -0.00135 45 4YY 0.00000 0.00195 0.00000 0.03156 -0.01272 46 4ZZ 0.00000 -0.00114 0.00000 0.00359 -0.00300 47 4XY -0.00065 0.00000 0.00000 0.00000 -0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 50 4 F 1S -0.00001 -0.00001 0.00000 -0.05188 -0.14239 51 2S -0.00068 -0.00005 0.00000 0.11401 0.31432 52 2PX -0.00038 0.00003 0.00000 0.02920 0.04217 53 2PY 0.00001 -0.00004 0.00000 -0.00342 0.00497 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S 0.00064 0.00031 0.00000 0.10744 0.31488 56 3PX 0.00294 0.00011 0.00000 0.01870 0.03223 57 3PY 0.00008 0.00025 0.00000 -0.00319 0.00377 58 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 59 4XX 0.00188 0.00004 0.00000 0.00931 0.01773 60 4YY -0.00073 -0.00009 0.00000 0.00184 0.00266 61 4ZZ -0.00073 0.00002 0.00000 0.00099 0.00226 62 4XY 0.00011 -0.00044 0.00000 -0.00069 0.00084 63 4XZ 0.00000 0.00000 -0.00037 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.17140 -0.89008 -0.59484 -0.58892 -0.53825 1 1 Cl 1S 0.00009 0.07637 0.01491 0.00003 0.00000 2 2S -0.00038 -0.33527 -0.06979 -0.00014 0.00000 3 2PX -0.06416 0.00001 0.00038 -0.19440 0.00000 4 2PY -0.00009 0.00047 -0.19659 -0.00039 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19851 6 3S 0.00078 0.74763 0.14658 0.00031 0.00000 7 3PX 0.14143 -0.00002 -0.00098 0.50232 0.00000 8 3PY 0.00018 -0.00648 0.50307 0.00100 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51400 10 4S 0.00019 0.20832 0.12276 0.00024 0.00000 11 4PX 0.00443 0.00000 -0.00014 0.08315 0.00000 12 4PY 0.00001 0.01632 0.11372 0.00025 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.20875 14 5XX 0.00016 -0.01433 0.02343 0.00005 0.00000 15 5YY -0.00013 -0.00091 -0.05619 -0.00011 0.00000 16 5ZZ -0.00005 -0.01214 0.01072 0.00002 0.00000 17 5XY -0.00589 0.00000 0.00005 -0.02777 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03672 20 2 F 1S -0.16207 0.07769 0.01008 0.05137 0.00000 21 2S 0.35457 -0.16390 -0.01935 -0.11180 0.00000 22 2PX -0.04520 -0.07886 -0.04756 -0.29814 0.00000 23 2PY 0.00184 0.00575 0.09520 -0.00415 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.15181 25 3S 0.36483 -0.22763 -0.04159 -0.17151 0.00000 26 3PX -0.03576 -0.03805 -0.02737 -0.19505 0.00000 27 3PY 0.00157 0.00302 0.06166 -0.00904 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.09998 29 4XX 0.01854 0.00905 0.00364 0.02113 0.00000 30 4YY 0.00206 0.00145 0.00146 -0.00114 0.00000 31 4ZZ 0.00110 0.00236 0.00064 -0.00226 0.00000 32 4XY -0.00026 -0.00090 -0.00793 0.00146 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01014 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00099 35 3 F 1S 0.00052 0.07640 -0.05273 -0.00010 0.00000 36 2S -0.00116 -0.16768 0.10900 0.00022 0.00000 37 2PX 0.01248 -0.00001 -0.00036 0.19851 0.00000 38 2PY -0.00006 0.11951 -0.44687 -0.00089 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.40016 40 3S -0.00118 -0.21936 0.18801 0.00037 0.00000 41 3PX 0.00952 -0.00001 -0.00025 0.13412 0.00000 42 3PY -0.00008 0.06308 -0.28721 -0.00058 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.26985 44 4XX 0.00000 -0.00177 -0.00041 0.00000 0.00000 45 4YY -0.00006 0.01060 -0.03207 -0.00006 0.00000 46 4ZZ -0.00001 -0.00010 0.00126 0.00001 0.00000 47 4XY 0.00222 0.00000 -0.00003 0.01530 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.02320 50 4 F 1S 0.16081 0.07769 0.01030 -0.05132 0.00000 51 2S -0.35180 -0.16389 -0.01982 0.11170 0.00000 52 2PX -0.04482 0.07887 0.04885 -0.29793 0.00000 53 2PY -0.00178 0.00571 0.09515 0.00469 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.15178 55 3S -0.36205 -0.22762 -0.04233 0.17131 0.00000 56 3PX -0.03548 0.03806 0.02821 -0.19492 0.00000 57 3PY -0.00152 0.00300 0.06162 0.00939 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.09995 59 4XX -0.01838 0.00905 0.00374 -0.02111 0.00000 60 4YY -0.00203 0.00145 0.00145 0.00114 0.00000 61 4ZZ -0.00108 0.00236 0.00064 0.00227 0.00000 62 4XY -0.00024 0.00089 0.00792 0.00151 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.01014 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00099 16 17 18 19 20 O O O O O Eigenvalues -- -0.47549 -0.43673 -0.41266 -0.40891 -0.39206 1 1 Cl 1S 0.00000 0.00000 0.00601 0.00000 0.00002 2 2S 0.00002 0.00000 -0.02805 0.00000 -0.00009 3 2PX 0.05236 0.00000 0.00000 0.00000 0.00945 4 2PY 0.00000 0.00000 -0.03965 0.00000 -0.00007 5 2PZ 0.00000 0.10972 0.00000 -0.00005 0.00000 6 3S -0.00002 0.00000 0.06396 0.00000 0.00018 7 3PX -0.13896 0.00000 0.00001 0.00000 -0.03265 8 3PY 0.00001 0.00000 0.09995 0.00000 0.00018 9 3PZ 0.00000 -0.29098 0.00000 0.00013 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0.00000 0.00000 -0.00002 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00001 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 0.00011 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00088 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 4ZZ 0.00033 32 4XY 0.00000 0.00114 33 4XZ 0.00000 0.00000 0.00108 34 4YZ 0.00000 0.00000 0.00000 0.00002 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08775 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05336 37 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00001 -0.00007 0.00000 0.00000 -0.04063 41 3PX -0.00005 0.00029 0.00000 0.00000 0.00000 42 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00061 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 47 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 2S 0.57389 37 2PX 0.00000 0.90457 38 2PY 0.00000 0.00000 0.55423 39 2PZ 0.00000 0.00000 0.00000 0.91614 40 3S 0.45287 0.00000 0.00000 0.00000 0.63395 41 3PX 0.00000 0.30833 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.18428 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.32004 0.00000 44 4XX 0.00177 0.00000 0.00000 0.00000 0.00239 45 4YY 0.01046 0.00000 0.00000 0.00000 0.01236 46 4ZZ 0.00206 0.00000 0.00000 0.00000 0.00340 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00002 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00009 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00003 -0.00012 0.00003 0.00000 0.00071 56 3PX -0.00009 -0.00059 -0.00066 0.00000 -0.00086 57 3PY -0.00020 -0.00021 -0.00061 0.00000 -0.00294 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00009 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4XY 0.00000 0.00001 0.00000 0.00000 -0.00007 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 3PX 0.42375 42 3PY 0.00000 0.24798 43 3PZ 0.00000 0.00000 0.44846 44 4XX 0.00000 0.00000 0.00000 0.00032 45 4YY 0.00000 0.00000 0.00000 0.00004 0.00539 46 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00012 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00019 -0.00003 0.00000 0.00000 0.00000 52 2PX -0.00048 -0.00068 0.00000 0.00000 0.00000 53 2PY -0.00006 -0.00076 0.00000 0.00001 -0.00001 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00101 0.00056 0.00000 0.00001 -0.00004 56 3PX -0.00361 -0.00472 0.00000 0.00011 -0.00015 57 3PY 0.00111 -0.00477 0.00000 0.00021 -0.00019 58 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 59 4XX -0.00027 -0.00022 0.00000 0.00000 0.00000 60 4YY 0.00006 -0.00002 0.00000 0.00000 0.00000 61 4ZZ -0.00005 -0.00001 0.00000 0.00000 0.00000 62 4XY 0.00028 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00018 47 4XY 0.00000 0.00162 48 4XZ 0.00000 0.00000 0.00004 49 4YZ 0.00000 0.00000 0.00000 0.00153 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 -0.00003 0.00000 0.00000 -0.04133 56 3PX -0.00001 0.00009 0.00000 0.00000 0.00000 57 3PY -0.00001 0.00029 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00004 -0.00002 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00056 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00039 62 4XY 0.00000 0.00001 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 0.55162 52 2PX 0.00000 0.63646 53 2PY 0.00000 0.00000 0.84655 54 2PZ 0.00000 0.00000 0.00000 0.88667 55 3S 0.45237 0.00000 0.00000 0.00000 0.66096 56 3PX 0.00000 0.22873 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30309 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.32098 0.00000 59 4XX 0.00780 0.00000 0.00000 0.00000 0.00962 60 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 61 4ZZ 0.00082 0.00000 0.00000 0.00000 0.00040 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 0.33215 57 3PY 0.00000 0.43575 58 3PZ 0.00000 0.00000 0.46618 59 4XX 0.00000 0.00000 0.00000 0.00419 60 4YY 0.00000 0.00000 0.00000 0.00005 0.00036 61 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00010 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 0.00033 62 4XY 0.00000 0.00114 63 4XZ 0.00000 0.00000 0.00108 64 4YZ 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98761 5 2PZ 1.99464 6 3S 1.61564 7 3PX 0.78918 8 3PY 0.81247 9 3PZ 1.52678 10 4S 0.38574 11 4PX 0.07855 12 4PY 0.18006 13 4PZ 0.48725 14 5XX 0.03841 15 5YY 0.03146 16 5ZZ -0.01414 17 5XY 0.03085 18 5XZ 0.01966 19 5YZ 0.01260 20 2 F 1S 1.99332 21 2S 0.95161 22 2PX 0.89409 23 2PY 1.15595 24 2PZ 1.20618 25 3S 1.00762 26 3PX 0.60486 27 3PY 0.75823 28 3PZ 0.77658 29 4XX 0.03398 30 4YY 0.00393 31 4ZZ 0.00225 32 4XY 0.00278 33 4XZ 0.00289 34 4YZ 0.00006 35 3 F 1S 1.99343 36 2S 0.97290 37 2PX 1.21650 38 2PY 0.79011 39 2PZ 1.23284 40 3S 0.97702 41 3PX 0.74194 42 3PY 0.52101 43 3PZ 0.75040 44 4XX 0.00574 45 4YY 0.04390 46 4ZZ 0.00527 47 4XY 0.00402 48 4XZ 0.00013 49 4YZ 0.00430 50 4 F 1S 1.99332 51 2S 0.95162 52 2PX 0.89411 53 2PY 1.15590 54 2PZ 1.20619 55 3S 1.00762 56 3PX 0.60486 57 3PY 0.75822 58 3PZ 0.77657 59 4XX 0.03398 60 4YY 0.00393 61 4ZZ 0.00225 62 4XY 0.00278 63 4XZ 0.00289 64 4YZ 0.00005 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778419 0.039135 0.095181 0.039133 2 F 0.039135 9.374582 -0.020500 0.001113 3 F 0.095181 -0.020500 9.205288 -0.020463 4 F 0.039133 0.001113 -0.020463 9.374513 Mulliken charges: 1 1 Cl 1.048132 2 F -0.394331 3 F -0.259506 4 F -0.394296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048132 2 F -0.394331 3 F -0.259506 4 F -0.394296 Electronic spatial extent (au): = 318.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.8349 Z= 0.0000 Tot= 0.8349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8589 YY= -24.7926 ZZ= -25.4526 XY= 0.0013 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4909 YY= 2.5755 ZZ= 1.9154 XY= 0.0013 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.7167 ZZZ= 0.0000 XYY= 0.0011 XXY= -2.7235 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.2120 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.8515 YYYY= -72.1962 ZZZZ= -18.4465 XXXY= 0.0221 XXXZ= 0.0000 YYYX= 0.0200 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7802 XXZZ= -34.8144 YYZZ= -15.9452 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0068 N-N= 1.919049222185D+02 E-N=-2.190432901499D+03 KE= 7.561129519234D+02 Symmetry A' KE= 6.901370932634D+02 Symmetry A" KE= 6.597585865994D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793176 136.910369 2 O -24.778338 37.085293 3 O -24.696878 37.084243 4 O -24.696850 37.083951 5 O -9.684468 21.571919 6 O -7.450292 20.540500 7 O -7.448270 20.546506 8 O -7.431663 20.575534 9 O -1.281738 3.489235 10 O -1.173727 3.848551 11 O -1.171396 3.746226 12 O -0.890076 4.004012 13 O -0.594837 2.996541 14 O -0.588916 3.013028 15 O -0.538251 2.574415 16 O -0.475489 3.097003 17 O -0.436732 3.206935 18 O -0.412660 3.174318 19 O -0.408913 3.145144 20 O -0.392064 3.393165 21 O -0.374280 3.483688 22 O -0.334543 3.485902 23 V -0.150809 3.927734 24 V -0.051895 4.419976 25 V 0.283914 1.864856 26 V 0.347745 2.483581 27 V 0.380969 2.431889 28 V 0.391137 2.033231 29 V 0.598069 3.039091 30 V 0.640454 2.837338 31 V 0.659850 2.820071 32 V 0.773623 2.856215 33 V 0.804608 3.278229 34 V 1.062537 3.377377 35 V 1.122250 4.019621 36 V 1.125814 4.182655 37 V 1.166023 3.789073 38 V 1.207663 4.415846 39 V 1.237129 4.401214 40 V 1.249547 4.363965 41 V 1.258317 4.579846 42 V 1.361474 4.416062 43 V 1.475585 3.218012 44 V 1.549054 3.279988 45 V 1.781251 2.794428 46 V 1.783300 2.974787 47 V 1.783506 2.919667 48 V 1.819837 2.905077 49 V 1.824101 3.358321 50 V 1.845236 2.816879 51 V 1.848920 2.821420 52 V 1.874640 2.916775 53 V 1.893683 3.110214 54 V 1.927617 3.159280 55 V 1.942314 3.116576 56 V 1.949247 3.245066 57 V 1.997917 3.363495 58 V 2.215648 5.165852 59 V 2.320668 5.616956 60 V 2.608503 5.196673 61 V 3.641056 10.744441 62 V 3.809707 11.115996 63 V 4.210232 12.141588 64 V 4.303709 14.258193 Total kinetic energy from orbitals= 7.561129519234D+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: ClF3 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 Cl 1 S Cor( 1S) 2.00000 -100.75449 2 Cl 1 S Cor( 2S) 1.99998 -10.65442 3 Cl 1 S Val( 3S) 1.89532 -0.93770 4 Cl 1 S Ryd( 4S) 0.01299 0.38901 5 Cl 1 S Ryd( 5S) 0.00001 4.15161 6 Cl 1 px Cor( 2p) 1.99998 -7.44715 7 Cl 1 px Val( 3p) 0.84461 -0.34292 8 Cl 1 px Ryd( 4p) 0.00509 0.50426 9 Cl 1 py Cor( 2p) 1.99998 -7.44581 10 Cl 1 py Val( 3p) 0.95271 -0.38548 11 Cl 1 py Ryd( 4p) 0.00757 0.41601 12 Cl 1 pz Cor( 2p) 2.00000 -7.43018 13 Cl 1 pz Val( 3p) 1.99694 -0.44420 14 Cl 1 pz Ryd( 4p) 0.00245 0.38482 15 Cl 1 dxy Ryd( 3d) 0.01166 0.71648 16 Cl 1 dxz Ryd( 3d) 0.00687 0.72590 17 Cl 1 dyz Ryd( 3d) 0.00397 0.71784 18 Cl 1 dx2y2 Ryd( 3d) 0.02710 0.85361 19 Cl 1 dz2 Ryd( 3d) 0.00803 0.78724 20 F 2 S Cor( 1S) 1.99999 -24.56090 21 F 2 S Val( 2S) 1.96191 -1.23783 22 F 2 S Ryd( 3S) 0.00059 1.58203 23 F 2 S Ryd( 4S) 0.00002 3.65377 24 F 2 px Val( 2p) 1.55674 -0.39979 25 F 2 px Ryd( 3p) 0.00018 1.61197 26 F 2 py Val( 2p) 1.93503 -0.39797 27 F 2 py Ryd( 3p) 0.00018 1.25877 28 F 2 pz Val( 2p) 1.99537 -0.39930 29 F 2 pz Ryd( 3p) 0.00009 1.23004 30 F 2 dxy Ryd( 3d) 0.00123 1.87278 31 F 2 dxz Ryd( 3d) 0.00113 1.86352 32 F 2 dyz Ryd( 3d) 0.00001 1.84074 33 F 2 dx2y2 Ryd( 3d) 0.00151 2.06194 34 F 2 dz2 Ryd( 3d) 0.00049 1.92520 35 F 3 S Cor( 1S) 1.99998 -24.62908 36 F 3 S Val( 2S) 1.95233 -1.31300 37 F 3 S Ryd( 3S) 0.00024 1.66310 38 F 3 S Ryd( 4S) 0.00001 3.43027 39 F 3 px Val( 2p) 1.97076 -0.46369 40 F 3 px Ryd( 3p) 0.00063 1.25188 41 F 3 py Val( 2p) 1.39086 -0.46691 42 F 3 py Ryd( 3p) 0.00012 1.56701 43 F 3 pz Val( 2p) 1.99488 -0.46617 44 F 3 pz Ryd( 3p) 0.00005 1.19192 45 F 3 dxy Ryd( 3d) 0.00174 1.84430 46 F 3 dxz Ryd( 3d) 0.00003 1.78845 47 F 3 dyz Ryd( 3d) 0.00161 1.82723 48 F 3 dx2y2 Ryd( 3d) 0.00200 2.07685 49 F 3 dz2 Ryd( 3d) 0.00058 1.90468 50 F 4 S Cor( 1S) 1.99999 -24.56094 51 F 4 S Val( 2S) 1.96191 -1.23785 52 F 4 S Ryd( 3S) 0.00059 1.58201 53 F 4 S Ryd( 4S) 0.00002 3.65371 54 F 4 px Val( 2p) 1.55675 -0.39981 55 F 4 px Ryd( 3p) 0.00018 1.61194 56 F 4 py Val( 2p) 1.93497 -0.39798 57 F 4 py Ryd( 3p) 0.00018 1.25865 58 F 4 pz Val( 2p) 1.99537 -0.39932 59 F 4 pz Ryd( 3p) 0.00009 1.23002 60 F 4 dxy Ryd( 3d) 0.00123 1.87268 61 F 4 dxz Ryd( 3d) 0.00113 1.86350 62 F 4 dyz Ryd( 3d) 0.00001 1.84072 63 F 4 dx2y2 Ryd( 3d) 0.00151 2.06192 64 F 4 dz2 Ryd( 3d) 0.00049 1.92514 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22475 9.99993 5.68959 0.08573 15.77525 F 2 -0.45448 1.99999 7.44905 0.00544 9.45448 F 3 -0.31583 1.99998 7.30883 0.00702 9.31583 F 4 -0.45444 1.99999 7.44901 0.00544 9.45444 ======================================================================= * Total * 0.00000 15.99990 27.89648 0.10362 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89648 ( 99.6303% of 28) Natural Minimal Basis 43.89638 ( 99.7645% of 44) Natural Rydberg Basis 0.10362 ( 0.2355% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.96)2p( 5.49) F 3 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.49) 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 43.45066 0.54934 8 3 0 11 2 3 0.14 2(2) 1.90 43.45066 0.54934 8 3 0 11 2 3 0.14 3(1) 1.80 43.45066 0.54934 8 3 0 11 0 3 0.14 4(2) 1.80 43.45066 0.54934 8 3 0 11 0 3 0.14 5(1) 1.70 43.45066 0.54934 8 3 0 11 0 3 0.14 6(2) 1.70 43.45066 0.54934 8 3 0 11 0 3 0.14 7(1) 1.60 43.45066 0.54934 8 3 0 11 0 3 0.14 8(2) 1.60 43.45066 0.54934 8 3 0 11 0 3 0.14 9(1) 1.50 42.87274 1.12726 8 1 0 13 0 2 0.65 10(2) 1.50 42.87274 1.12726 8 1 0 13 0 2 0.65 11(1) 1.90 43.45066 0.54934 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45076 ( 98.038% of 28) ================== ============================ Total Lewis 43.45066 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51269 ( 1.165% of 44) Rydberg non-Lewis 0.03666 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54934 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85714) BD ( 1)Cl 1 - F 2 ( 20.00%) 0.4472*Cl 1 s( 6.80%)p 8.83( 60.01%)d 4.88( 33.19%) 0.0000 0.0000 -0.1045 0.2389 -0.0018 0.0000 -0.7052 0.0480 0.0000 0.2658 0.1728 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 -0.5432 0.1909 ( 80.00%) 0.8944* F 2 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 -0.2742 -0.0089 0.0014 0.9603 0.0036 0.0359 -0.0016 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0315 0.0180 2. (1.90774) BD ( 1)Cl 1 - F 3 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.23( 78.10%)d 2.15( 14.94%) 0.0000 0.0000 0.2593 0.0480 -0.0011 0.0000 -0.0001 0.0000 0.0000 -0.8685 0.1635 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3829 0.0532 ( 68.08%) 0.8251* F 3 s( 7.15%)p12.96( 92.66%)d 0.03( 0.19%) 0.0000 0.2674 0.0016 -0.0017 -0.0002 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 3. (1.85711) BD ( 1)Cl 1 - F 4 ( 20.00%) 0.4472*Cl 1 s( 6.80%)p 8.83( 60.01%)d 4.88( 33.19%) 0.0000 0.0000 0.1045 -0.2389 0.0018 0.0000 -0.7052 0.0479 0.0000 -0.2657 -0.1729 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.5432 -0.1910 ( 80.00%) 0.8944* F 4 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9602 0.0036 -0.0366 0.0016 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0315 -0.0180 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 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 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 -0.0110 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.98%)p 0.10( 8.95%)d 0.00( 0.07%) 0.0000 0.0000 0.9538 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.2987 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0170 14. (1.99937) LP ( 1) F 2 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.2768 -0.0037 -0.1377 0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 15. (1.99633) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 -0.0218 0.0010 0.0000 0.0000 16. (1.93550) LP ( 3) F 2 s( 2.03%)p48.31( 97.92%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 0.0036 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 17. (1.99938) LP ( 1) F 3 s( 92.83%)p 0.08( 7.17%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 -0.0001 0.0000 -0.2677 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 18. (1.99621) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0259 0.0000 0.0000 19. (1.97228) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0000 0.0000 0.9996 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 0.0000 20. (1.99937) LP ( 1) F 4 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2768 0.0037 -0.1377 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0218 0.0010 0.0000 0.0000 22. (1.93547) LP ( 3) F 4 s( 2.03%)p48.19( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 -0.0029 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 23. (0.01129) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.55%)d63.54( 98.45%) 0.0000 0.0000 0.0001 0.0009 0.0000 0.0000 0.0344 0.1196 0.0000 -0.0002 -0.0012 0.0000 0.0000 0.0000 0.9922 0.0000 0.0000 0.0005 0.0008 24. (0.00816) RY*( 2)Cl 1 s( 21.54%)p 2.29( 49.32%)d 1.35( 29.14%) 0.0000 0.0000 0.0331 0.4629 0.0010 0.0000 -0.0001 -0.0005 0.0000 -0.1105 -0.6935 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0000 0.1084 0.5288 25. (0.00687) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0005 0.0000 0.0000 26. (0.00376) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0948 0.0000 0.0005 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0641 0.9905 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.1216 0.0000 0.0000 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.36%)p 0.80( 13.93%)d 3.96( 68.71%) 0.0000 0.0000 0.0092 0.4052 0.0967 0.0000 0.0000 -0.0001 0.0000 0.0036 -0.3732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2217 -0.7987 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0000 -0.0945 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.20%)p 0.59( 29.61%)d 0.40( 20.19%) 0.0000 0.0000 0.0094 0.7051 0.0685 0.0000 0.0000 0.0000 0.0000 -0.0551 0.5413 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.4492 -0.0117 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.64%) 32. (0.00063) RY*( 1) F 2 s( 66.77%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 -0.0023 -0.3931 0.0070 -0.0898 0.0000 0.0000 0.2758 0.0000 0.0000 -0.2789 0.1255 33. (0.00021) RY*( 2) F 2 s( 4.09%)p19.44( 79.50%)d 4.01( 16.41%) 0.0000 -0.0017 0.1342 0.1513 0.0044 -0.2108 -0.0068 0.8663 0.0000 0.0000 -0.3590 0.0000 0.0000 0.1301 0.1353 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.27%)d 6.01( 85.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3772 0.0000 0.9220 -0.0855 0.0000 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.17%)d 0.19( 15.83%) 36. (0.00004) RY*( 5) F 2 s( 9.05%)p 3.96( 35.85%)d 6.09( 55.11%) 37. (0.00004) RY*( 6) F 2 s( 7.28%)p 1.03( 7.50%)d11.70( 85.22%) 38. (0.00002) RY*( 7) F 2 s( 65.96%)p 0.05( 3.31%)d 0.47( 30.73%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.61%)d61.28( 98.39%) 40. (0.00000) RY*( 9) F 2 s( 42.91%)p 1.25( 53.48%)d 0.08( 3.61%) 41. (0.00000) RY*(10) F 2 s( 3.94%)p 1.09( 4.28%)d23.27( 91.77%) 42. (0.00077) RY*( 1) F 3 s( 0.00%)p 1.00( 77.98%)d 0.28( 22.02%) 0.0000 0.0000 0.0008 0.0000 -0.0115 0.8830 0.0000 0.0002 0.0000 0.0000 0.4692 0.0000 0.0000 0.0001 0.0001 43. (0.00034) RY*( 2) F 3 s( 66.67%)p 0.41( 27.18%)d 0.09( 6.16%) 0.0000 -0.0013 0.8154 0.0419 0.0000 -0.0006 -0.0018 0.5213 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.1249 0.2144 44. (0.00032) RY*( 3) F 3 s( 0.00%)p 1.00( 13.48%)d 6.42( 86.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3664 0.0000 -0.0001 0.9302 0.0000 0.0000 45. (0.00008) RY*( 4) F 3 s( 0.00%)p 1.00( 22.09%)d 3.53( 77.91%) 46. (0.00003) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00004) RY*( 6) F 3 s( 5.56%)p 0.16( 0.89%)d16.84( 93.56%) 48. (0.00002) RY*( 7) F 3 s( 10.89%)p 1.27( 13.87%)d 6.91( 75.24%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 86.59%)d 0.15( 13.41%) 50. (0.00000) RY*( 9) F 3 s( 85.55%)p 0.00( 0.38%)d 0.16( 14.07%) 51. (0.00000) RY*(10) F 3 s( 31.36%)p 1.85( 57.85%)d 0.34( 10.79%) 52. (0.00063) RY*( 1) F 4 s( 66.77%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 0.0023 0.3931 0.0070 -0.0900 0.0000 0.0000 -0.2756 0.0000 0.0000 -0.2790 0.1255 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.39( 79.46%)d 4.01( 16.44%) 0.0000 -0.0017 0.1343 0.1515 -0.0044 0.2110 -0.0068 0.8660 0.0000 0.0000 0.3594 0.0000 0.0000 0.1300 0.1354 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.23%)d 6.03( 85.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3767 0.0000 0.9222 0.0850 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.22%)d 0.19( 15.78%) 56. (0.00004) RY*( 5) F 4 s( 9.09%)p 3.94( 35.81%)d 6.07( 55.10%) 57. (0.00004) RY*( 6) F 4 s( 7.31%)p 1.03( 7.53%)d11.65( 85.16%) 58. (0.00002) RY*( 7) F 4 s( 65.90%)p 0.05( 3.30%)d 0.47( 30.79%) 59. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 1.59%)d61.70( 98.41%) 60. (0.00000) RY*( 9) F 4 s( 42.90%)p 1.25( 53.53%)d 0.08( 3.57%) 61. (0.00000) RY*(10) F 4 s( 3.94%)p 1.09( 4.28%)d23.30( 91.78%) 62. (0.18171) BD*( 1)Cl 1 - F 2 ( 80.00%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.01%)d 4.88( 33.19%) 0.0000 0.0000 -0.1045 0.2389 -0.0018 0.0000 -0.7052 0.0480 0.0000 0.2658 0.1728 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 -0.5432 0.1909 ( 20.00%) -0.4472* F 2 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 -0.2742 -0.0089 0.0014 0.9603 0.0036 0.0359 -0.0016 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0315 0.0180 63. (0.14924) BD*( 1)Cl 1 - F 3 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.23( 78.10%)d 2.15( 14.94%) 0.0000 0.0000 0.2593 0.0480 -0.0011 0.0000 -0.0001 0.0000 0.0000 -0.8685 0.1635 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3829 0.0532 ( 31.92%) -0.5650* F 3 s( 7.15%)p12.96( 92.66%)d 0.03( 0.19%) 0.0000 0.2674 0.0016 -0.0017 -0.0002 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 64. (0.18173) BD*( 1)Cl 1 - F 4 ( 80.00%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.01%)d 4.88( 33.19%) 0.0000 0.0000 0.1045 -0.2389 0.0018 0.0000 -0.7052 0.0479 0.0000 -0.2657 -0.1729 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.5432 -0.1910 ( 20.00%) -0.4472* F 4 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9602 0.0036 -0.0366 0.0016 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0315 -0.0180 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)Cl 1 - F 2 90.0 357.2 90.0 146.3 149.1 90.0 182.0 4.9 3. BD ( 1)Cl 1 - F 4 90.0 182.8 90.0 33.7 149.1 90.0 357.9 4.9 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 89.8 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 90.2 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 357.2 90.0 146.3 149.1 90.0 182.0 4.9 64. BD*( 1)Cl 1 - F 4 90.0 182.8 90.0 33.7 149.1 90.0 357.9 4.9 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)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.67 2.73 0.040 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 6.86 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 32.15 0.57 0.121 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 86.70 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 44.76 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 3.18 0.73 0.044 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 44.77 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.67 2.73 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 86.71 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 32.15 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.87 0.73 0.064 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.47 24.72 0.178 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.47 24.72 0.178 13. LP ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 1.05 0.90 0.029 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 5.42 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 4.11 0.41 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.23 1.40 0.039 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.23 1.40 0.039 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.43 1.17 0.048 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 2.71 0.63 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 5.42 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.40 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.38 0.58 0.034 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 4.11 0.41 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 7.68 0.35 0.154 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.06 2.00 0.137 62. BD*( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 0.74 1.52 0.099 62. BD*( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.53 2.00 0.097 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.13 0.52 0.108 63. BD*( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 48.57 0.17 0.197 63. BD*( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 48.60 0.17 0.197 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.68 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.53 2.00 0.097 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.06 2.00 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85714 -0.56992 64(g),63(g),62(g),30(g) 57(v) 2. BD ( 1)Cl 1 - F 3 1.90774 -0.73369 64(g),62(g),63(g),30(g) 3. BD ( 1)Cl 1 - F 4 1.85711 -0.56988 62(g),63(g),64(g),30(g) 37(v) 4. CR ( 1)Cl 1 2.00000 -100.75449 5. CR ( 2)Cl 1 1.99998 -10.65440 6. CR ( 3)Cl 1 1.99998 -7.44715 7. CR ( 4)Cl 1 1.99998 -7.44581 8. CR ( 5)Cl 1 2.00000 -7.43017 9. CR ( 1) F 2 1.99999 -24.56094 64(v) 10. CR ( 1) F 3 1.99998 -24.62910 62(v),64(v) 11. CR ( 1) F 4 1.99999 -24.56098 62(v) 12. LP ( 1)Cl 1 1.99930 -0.44535 13. LP ( 2)Cl 1 1.99924 -0.90492 63(g) 14. LP ( 1) F 2 1.99937 -1.14686 64(v),27(v) 15. LP ( 2) F 2 1.99633 -0.40013 25(v) 16. LP ( 3) F 2 1.93550 -0.41601 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99938 -1.23972 62(v),64(v) 18. LP ( 2) F 3 1.99621 -0.46732 26(v) 19. LP ( 3) F 3 1.97228 -0.46486 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14684 62(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40015 25(v) 22. LP ( 3) F 4 1.93547 -0.41607 63(v),62(v),23(v) 23. RY*( 1)Cl 1 0.01129 0.70273 24. RY*( 2)Cl 1 0.00816 0.42639 25. RY*( 3)Cl 1 0.00687 0.72590 26. RY*( 4)Cl 1 0.00376 0.70977 27. RY*( 5)Cl 1 0.00167 0.51627 28. RY*( 6)Cl 1 0.00045 0.83123 29. RY*( 7)Cl 1 0.00030 0.39403 30. RY*( 8)Cl 1 0.00015 0.51534 31. RY*( 9)Cl 1 0.00000 4.12440 32. RY*( 1) F 2 0.00063 1.68666 33. RY*( 2) F 2 0.00021 1.48730 34. RY*( 3) F 2 0.00020 1.74572 35. RY*( 4) F 2 0.00007 1.35846 36. RY*( 5) F 2 0.00004 1.71071 37. RY*( 6) F 2 0.00004 2.16273 38. RY*( 7) F 2 0.00002 2.53952 39. RY*( 8) F 2 0.00001 1.83094 40. RY*( 9) F 2 0.00000 2.50244 41. RY*( 10) F 2 0.00000 1.87881 42. RY*( 1) F 3 0.00077 1.45604 43. RY*( 2) F 3 0.00034 1.86123 44. RY*( 3) F 3 0.00032 1.70323 45. RY*( 4) F 3 0.00008 1.64130 46. RY*( 5) F 3 0.00003 1.78845 47. RY*( 6) F 3 0.00004 2.00148 48. RY*( 7) F 3 0.00002 1.87175 49. RY*( 8) F 3 0.00000 1.31707 50. RY*( 9) F 3 0.00000 3.30396 51. RY*( 10) F 3 0.00000 1.60444 52. RY*( 1) F 4 0.00063 1.68666 53. RY*( 2) F 4 0.00021 1.48746 54. RY*( 3) F 4 0.00020 1.74598 55. RY*( 4) F 4 0.00007 1.35811 56. RY*( 5) F 4 0.00004 1.71104 57. RY*( 6) F 4 0.00004 2.16289 58. RY*( 7) F 4 0.00002 2.53857 59. RY*( 8) F 4 0.00001 1.83099 60. RY*( 9) F 4 0.00000 2.50246 61. RY*( 10) F 4 0.00000 1.87869 62. BD*( 1)Cl 1 - F 2 0.18171 0.16359 64(g),63(g),30(g),37(g) 52(v),24(g),57(v) 63. BD*( 1)Cl 1 - F 3 0.14924 -0.00295 64(g),62(g),30(g),24(g) 64. BD*( 1)Cl 1 - F 4 0.18173 0.16358 62(g),63(g),30(g),57(g) 32(v),24(g),37(v) ------------------------------- Total Lewis 43.45066 ( 98.7515%) Valence non-Lewis 0.51269 ( 1.1652%) Rydberg non-Lewis 0.03666 ( 0.0833%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-146|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|IM915|23-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||ClF3||0,1|Cl,-0.8189701971,0.6510526554,-0. 1912245726|F,-1.2800355271,1.2434455159,-1.748229527|F,-2.3443560584,1 .0307246857,0.31419704|F,-0.5151202167,0.0977664253,1.4179603102||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=-759.4653167|RMSD=8.491e-009|RMSF=7 .309e-005|Dipole=0.3034785,-0.0755509,-0.100503|Quadrupole=1.6091313,0 .9256471,-2.5347784,0.2458449,-1.1062625,1.4836672|PG=CS [SG(Cl1F3)]|| @ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 09:27:13 2017. 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\im915\1styearlab\I_Merritt_01096773_optf_pop_ClF3_2.chk" ---- ClF3 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-0.8189701971,0.6510526554,-0.1912245726 F,0,-1.2800355271,1.2434455159,-1.748229527 F,0,-2.3443560584,1.0307246857,0.31419704 F,0,-0.5151202167,0.0977664253,1.4179603102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7285 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6512 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7286 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.1628 calculate D2E/DX2 analytically ! ! A2 A(3,1,4) 87.1933 calculate D2E/DX2 analytically ! ! A3 L(2,1,4,3,-1) 174.356 calculate D2E/DX2 analytically ! ! A4 L(2,1,4,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 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 17 0 -0.818970 0.651053 -0.191225 2 9 0 -1.280036 1.243446 -1.748230 3 9 0 -2.344356 1.030725 0.314197 4 9 0 -0.515120 0.097766 1.417960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728518 0.000000 3 F 1.651183 2.330586 0.000000 4 F 1.728562 3.452888 2.331268 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] 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 17 0 0.000000 0.372556 0.000000 2 9 0 1.726404 0.287081 0.000000 3 9 0 0.000081 -1.278627 0.000000 4 9 0 -1.726484 0.287829 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9411003 4.4623655 3.3181850 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9049222185 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= 9.85D-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\im915\1styearlab\I_Merritt_01096773_optf_pop_ClF3_2.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') (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') 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) = -759.465316663 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 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=3312042. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.16D-15 6.67D-09 XBig12= 4.92D+01 5.30D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.16D-15 6.67D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 6.16D-15 6.67D-09 XBig12= 1.51D-01 1.20D-01. 12 vectors produced by pass 3 Test12= 6.16D-15 6.67D-09 XBig12= 1.99D-03 1.15D-02. 12 vectors produced by pass 4 Test12= 6.16D-15 6.67D-09 XBig12= 9.55D-06 8.54D-04. 12 vectors produced by pass 5 Test12= 6.16D-15 6.67D-09 XBig12= 1.34D-08 3.08D-05. 6 vectors produced by pass 6 Test12= 6.16D-15 6.67D-09 XBig12= 2.01D-11 1.33D-06. 2 vectors produced by pass 7 Test12= 6.16D-15 6.67D-09 XBig12= 1.19D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79318 -24.77834 -24.69688 -24.69685 -9.68447 Alpha occ. eigenvalues -- -7.45029 -7.44827 -7.43166 -1.28174 -1.17373 Alpha occ. eigenvalues -- -1.17140 -0.89008 -0.59484 -0.58892 -0.53825 Alpha occ. eigenvalues -- -0.47549 -0.43673 -0.41266 -0.40891 -0.39206 Alpha occ. eigenvalues -- -0.37428 -0.33454 Alpha virt. eigenvalues -- -0.15081 -0.05189 0.28391 0.34775 0.38097 Alpha virt. eigenvalues -- 0.39114 0.59807 0.64045 0.65985 0.77362 Alpha virt. eigenvalues -- 0.80461 1.06254 1.12225 1.12581 1.16602 Alpha virt. eigenvalues -- 1.20766 1.23713 1.24955 1.25832 1.36147 Alpha virt. eigenvalues -- 1.47559 1.54905 1.78125 1.78330 1.78351 Alpha virt. eigenvalues -- 1.81984 1.82410 1.84524 1.84892 1.87464 Alpha virt. eigenvalues -- 1.89368 1.92762 1.94231 1.94925 1.99792 Alpha virt. eigenvalues -- 2.21565 2.32067 2.60850 3.64106 3.80971 Alpha virt. eigenvalues -- 4.21023 4.30371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79318 -24.77834 -24.69688 -24.69685 -9.68447 1 1 Cl 1S 0.99601 0.00000 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00003 0.00003 0.00003 1.02278 3 2PX 0.00000 0.00000 0.00007 -0.00008 0.00000 4 2PY -0.00008 0.00011 0.00001 0.00001 -0.01150 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02099 -0.00052 -0.00056 -0.00053 0.06931 7 3PX 0.00000 0.00000 -0.00013 0.00014 0.00000 8 3PY 0.00001 -0.00028 -0.00003 -0.00003 -0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00043 -0.00040 -0.01071 11 4PX 0.00000 0.00000 0.00103 -0.00111 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00060 0.00056 -0.01404 15 5YY 0.00758 0.00067 0.00019 0.00017 -0.01444 16 5ZZ 0.00757 0.00020 0.00016 0.00015 -0.01602 17 5XY 0.00000 0.00000 0.00002 -0.00002 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.00001 0.03434 0.99239 -0.00008 21 2S 0.00008 0.00006 0.00110 0.01931 -0.00014 22 2PX -0.00005 -0.00002 -0.00008 -0.00042 -0.00011 23 2PY 0.00000 -0.00003 0.00001 0.00002 0.00002 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00013 -0.00006 -0.00089 0.01590 0.00117 26 3PX -0.00005 0.00002 0.00029 -0.00022 0.00110 27 3PY 0.00000 0.00011 -0.00004 0.00001 -0.00010 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00001 0.00001 -0.00005 -0.00823 -0.00126 30 4YY 0.00006 -0.00002 0.00005 -0.00818 -0.00001 31 4ZZ 0.00006 0.00007 0.00005 -0.00818 -0.00001 32 4XY 0.00001 -0.00009 0.00002 0.00000 0.00006 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.99303 0.00001 0.00001 -0.00009 36 2S 0.00008 0.01957 0.00012 0.00011 -0.00021 37 2PX 0.00000 0.00000 -0.00003 0.00003 0.00000 38 2PY 0.00004 0.00062 0.00002 0.00002 0.00009 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00006 0.01507 -0.00023 -0.00021 0.00124 41 3PX 0.00000 0.00000 0.00004 -0.00004 0.00000 42 3PY 0.00004 -0.00008 -0.00006 -0.00005 -0.00139 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00005 -0.00798 0.00000 0.00000 -0.00004 45 4YY -0.00007 -0.00816 0.00006 0.00005 -0.00136 46 4ZZ 0.00005 -0.00799 0.00011 0.00010 -0.00004 47 4XY 0.00000 0.00000 0.00006 -0.00007 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 0.00001 0.99240 -0.03419 -0.00008 51 2S 0.00008 0.00006 0.01934 -0.00023 -0.00014 52 2PX 0.00005 0.00002 0.00042 0.00005 0.00011 53 2PY 0.00000 -0.00003 0.00002 0.00001 0.00002 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00013 -0.00006 0.01580 -0.00198 0.00117 56 3PX 0.00005 -0.00002 0.00020 -0.00030 -0.00110 57 3PY 0.00000 0.00011 0.00001 -0.00004 -0.00010 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00001 0.00001 -0.00821 0.00052 -0.00126 60 4YY 0.00006 -0.00002 -0.00816 0.00061 -0.00001 61 4ZZ 0.00006 0.00007 -0.00816 0.00061 -0.00001 62 4XY 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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 0.33215 57 3PY 0.00000 0.43575 58 3PZ 0.00000 0.00000 0.46618 59 4XX 0.00000 0.00000 0.00000 0.00419 60 4YY 0.00000 0.00000 0.00000 0.00005 0.00036 61 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00010 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 0.00033 62 4XY 0.00000 0.00114 63 4XZ 0.00000 0.00000 0.00108 64 4YZ 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98761 5 2PZ 1.99464 6 3S 1.61564 7 3PX 0.78918 8 3PY 0.81247 9 3PZ 1.52678 10 4S 0.38574 11 4PX 0.07855 12 4PY 0.18006 13 4PZ 0.48725 14 5XX 0.03841 15 5YY 0.03146 16 5ZZ -0.01414 17 5XY 0.03085 18 5XZ 0.01966 19 5YZ 0.01260 20 2 F 1S 1.99332 21 2S 0.95161 22 2PX 0.89409 23 2PY 1.15595 24 2PZ 1.20618 25 3S 1.00762 26 3PX 0.60486 27 3PY 0.75823 28 3PZ 0.77658 29 4XX 0.03398 30 4YY 0.00393 31 4ZZ 0.00225 32 4XY 0.00278 33 4XZ 0.00289 34 4YZ 0.00006 35 3 F 1S 1.99343 36 2S 0.97290 37 2PX 1.21650 38 2PY 0.79011 39 2PZ 1.23284 40 3S 0.97702 41 3PX 0.74194 42 3PY 0.52101 43 3PZ 0.75040 44 4XX 0.00574 45 4YY 0.04390 46 4ZZ 0.00527 47 4XY 0.00402 48 4XZ 0.00013 49 4YZ 0.00430 50 4 F 1S 1.99332 51 2S 0.95162 52 2PX 0.89411 53 2PY 1.15590 54 2PZ 1.20619 55 3S 1.00762 56 3PX 0.60486 57 3PY 0.75822 58 3PZ 0.77657 59 4XX 0.03398 60 4YY 0.00393 61 4ZZ 0.00225 62 4XY 0.00278 63 4XZ 0.00289 64 4YZ 0.00005 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778419 0.039135 0.095181 0.039133 2 F 0.039135 9.374582 -0.020500 0.001113 3 F 0.095181 -0.020500 9.205288 -0.020463 4 F 0.039133 0.001113 -0.020463 9.374513 Mulliken charges: 1 1 Cl 1.048132 2 F -0.394331 3 F -0.259505 4 F -0.394296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048132 2 F -0.394331 3 F -0.259505 4 F -0.394296 APT charges: 1 1 Cl 1.482894 2 F -0.595075 3 F -0.292716 4 F -0.595103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482894 2 F -0.595075 3 F -0.292716 4 F -0.595103 Electronic spatial extent (au): = 318.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.8349 Z= 0.0000 Tot= 0.8349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8589 YY= -24.7926 ZZ= -25.4526 XY= 0.0013 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4909 YY= 2.5755 ZZ= 1.9154 XY= 0.0013 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.7167 ZZZ= 0.0000 XYY= 0.0011 XXY= -2.7235 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.2120 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.8515 YYYY= -72.1962 ZZZZ= -18.4465 XXXY= 0.0221 XXXZ= 0.0000 YYYX= 0.0200 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7802 XXZZ= -34.8144 YYZZ= -15.9452 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0068 N-N= 1.919049222185D+02 E-N=-2.190432902742D+03 KE= 7.561129523959D+02 Symmetry A' KE= 6.901370935811D+02 Symmetry A" KE= 6.597585881480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793176 136.910369 2 O -24.778338 37.085293 3 O -24.696878 37.084244 4 O -24.696850 37.083951 5 O -9.684468 21.571919 6 O -7.450292 20.540500 7 O -7.448270 20.546506 8 O -7.431663 20.575534 9 O -1.281738 3.489235 10 O -1.173727 3.848551 11 O -1.171396 3.746226 12 O -0.890076 4.004012 13 O -0.594837 2.996541 14 O -0.588916 3.013028 15 O -0.538251 2.574414 16 O -0.475489 3.097002 17 O -0.436732 3.206935 18 O -0.412660 3.174318 19 O -0.408914 3.145144 20 O -0.392064 3.393165 21 O -0.374280 3.483688 22 O -0.334543 3.485902 23 V -0.150809 3.927734 24 V -0.051895 4.419976 25 V 0.283914 1.864856 26 V 0.347745 2.483581 27 V 0.380969 2.431889 28 V 0.391137 2.033231 29 V 0.598069 3.039091 30 V 0.640454 2.837338 31 V 0.659850 2.820071 32 V 0.773623 2.856215 33 V 0.804608 3.278229 34 V 1.062537 3.377377 35 V 1.122250 4.019621 36 V 1.125814 4.182655 37 V 1.166023 3.789073 38 V 1.207663 4.415846 39 V 1.237129 4.401214 40 V 1.249547 4.363965 41 V 1.258317 4.579846 42 V 1.361474 4.416062 43 V 1.475585 3.218012 44 V 1.549054 3.279988 45 V 1.781251 2.794428 46 V 1.783300 2.974788 47 V 1.783506 2.919666 48 V 1.819837 2.905077 49 V 1.824101 3.358321 50 V 1.845236 2.816879 51 V 1.848920 2.821420 52 V 1.874640 2.916775 53 V 1.893683 3.110214 54 V 1.927617 3.159280 55 V 1.942314 3.116576 56 V 1.949247 3.245066 57 V 1.997917 3.363495 58 V 2.215648 5.165852 59 V 2.320668 5.616956 60 V 2.608503 5.196673 61 V 3.641056 10.744441 62 V 3.809707 11.115996 63 V 4.210232 12.141588 64 V 4.303709 14.258193 Total kinetic energy from orbitals= 7.561129523959D+02 Exact polarizability: 32.981 -0.005 18.647 0.000 0.000 10.598 Approx polarizability: 68.968 -0.014 31.802 0.000 0.000 14.157 ******************************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: ClF3 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 Cl 1 S Cor( 1S) 2.00000 -100.75449 2 Cl 1 S Cor( 2S) 1.99998 -10.65442 3 Cl 1 S Val( 3S) 1.89532 -0.93770 4 Cl 1 S Ryd( 4S) 0.01299 0.38901 5 Cl 1 S Ryd( 5S) 0.00001 4.15161 6 Cl 1 px Cor( 2p) 1.99998 -7.44715 7 Cl 1 px Val( 3p) 0.84461 -0.34292 8 Cl 1 px Ryd( 4p) 0.00509 0.50426 9 Cl 1 py Cor( 2p) 1.99998 -7.44581 10 Cl 1 py Val( 3p) 0.95271 -0.38548 11 Cl 1 py Ryd( 4p) 0.00757 0.41601 12 Cl 1 pz Cor( 2p) 2.00000 -7.43018 13 Cl 1 pz Val( 3p) 1.99694 -0.44420 14 Cl 1 pz Ryd( 4p) 0.00245 0.38482 15 Cl 1 dxy Ryd( 3d) 0.01166 0.71648 16 Cl 1 dxz Ryd( 3d) 0.00687 0.72590 17 Cl 1 dyz Ryd( 3d) 0.00397 0.71784 18 Cl 1 dx2y2 Ryd( 3d) 0.02710 0.85361 19 Cl 1 dz2 Ryd( 3d) 0.00803 0.78724 20 F 2 S Cor( 1S) 1.99999 -24.56090 21 F 2 S Val( 2S) 1.96191 -1.23783 22 F 2 S Ryd( 3S) 0.00059 1.58203 23 F 2 S Ryd( 4S) 0.00002 3.65377 24 F 2 px Val( 2p) 1.55674 -0.39979 25 F 2 px Ryd( 3p) 0.00018 1.61197 26 F 2 py Val( 2p) 1.93503 -0.39797 27 F 2 py Ryd( 3p) 0.00018 1.25877 28 F 2 pz Val( 2p) 1.99537 -0.39930 29 F 2 pz Ryd( 3p) 0.00009 1.23004 30 F 2 dxy Ryd( 3d) 0.00123 1.87278 31 F 2 dxz Ryd( 3d) 0.00113 1.86352 32 F 2 dyz Ryd( 3d) 0.00001 1.84074 33 F 2 dx2y2 Ryd( 3d) 0.00151 2.06194 34 F 2 dz2 Ryd( 3d) 0.00049 1.92520 35 F 3 S Cor( 1S) 1.99998 -24.62908 36 F 3 S Val( 2S) 1.95233 -1.31300 37 F 3 S Ryd( 3S) 0.00024 1.66310 38 F 3 S Ryd( 4S) 0.00001 3.43027 39 F 3 px Val( 2p) 1.97076 -0.46369 40 F 3 px Ryd( 3p) 0.00063 1.25188 41 F 3 py Val( 2p) 1.39086 -0.46691 42 F 3 py Ryd( 3p) 0.00012 1.56701 43 F 3 pz Val( 2p) 1.99488 -0.46617 44 F 3 pz Ryd( 3p) 0.00005 1.19192 45 F 3 dxy Ryd( 3d) 0.00174 1.84430 46 F 3 dxz Ryd( 3d) 0.00003 1.78845 47 F 3 dyz Ryd( 3d) 0.00161 1.82723 48 F 3 dx2y2 Ryd( 3d) 0.00200 2.07685 49 F 3 dz2 Ryd( 3d) 0.00058 1.90468 50 F 4 S Cor( 1S) 1.99999 -24.56094 51 F 4 S Val( 2S) 1.96191 -1.23785 52 F 4 S Ryd( 3S) 0.00059 1.58201 53 F 4 S Ryd( 4S) 0.00002 3.65371 54 F 4 px Val( 2p) 1.55675 -0.39981 55 F 4 px Ryd( 3p) 0.00018 1.61194 56 F 4 py Val( 2p) 1.93497 -0.39798 57 F 4 py Ryd( 3p) 0.00018 1.25865 58 F 4 pz Val( 2p) 1.99537 -0.39932 59 F 4 pz Ryd( 3p) 0.00009 1.23002 60 F 4 dxy Ryd( 3d) 0.00123 1.87268 61 F 4 dxz Ryd( 3d) 0.00113 1.86350 62 F 4 dyz Ryd( 3d) 0.00001 1.84072 63 F 4 dx2y2 Ryd( 3d) 0.00151 2.06192 64 F 4 dz2 Ryd( 3d) 0.00049 1.92514 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22475 9.99993 5.68959 0.08573 15.77525 F 2 -0.45448 1.99999 7.44905 0.00544 9.45448 F 3 -0.31583 1.99998 7.30883 0.00702 9.31583 F 4 -0.45444 1.99999 7.44901 0.00544 9.45444 ======================================================================= * Total * 0.00000 15.99990 27.89648 0.10362 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89648 ( 99.6303% of 28) Natural Minimal Basis 43.89638 ( 99.7645% of 44) Natural Rydberg Basis 0.10362 ( 0.2355% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.96)2p( 5.49) F 3 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.49) 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 43.45066 0.54934 8 3 0 11 2 3 0.14 2(2) 1.90 43.45066 0.54934 8 3 0 11 2 3 0.14 3(1) 1.80 43.45066 0.54934 8 3 0 11 0 3 0.14 4(2) 1.80 43.45066 0.54934 8 3 0 11 0 3 0.14 5(1) 1.70 43.45066 0.54934 8 3 0 11 0 3 0.14 6(2) 1.70 43.45066 0.54934 8 3 0 11 0 3 0.14 7(1) 1.60 43.45066 0.54934 8 3 0 11 0 3 0.14 8(2) 1.60 43.45066 0.54934 8 3 0 11 0 3 0.14 9(1) 1.50 42.87274 1.12726 8 1 0 13 0 2 0.65 10(2) 1.50 42.87274 1.12726 8 1 0 13 0 2 0.65 11(1) 1.90 43.45066 0.54934 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45076 ( 98.038% of 28) ================== ============================ Total Lewis 43.45066 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51269 ( 1.165% of 44) Rydberg non-Lewis 0.03666 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54934 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85714) BD ( 1)Cl 1 - F 2 ( 20.00%) 0.4472*Cl 1 s( 6.80%)p 8.83( 60.01%)d 4.88( 33.19%) 0.0000 0.0000 -0.1045 0.2389 -0.0018 0.0000 -0.7052 0.0480 0.0000 0.2658 0.1728 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 -0.5432 0.1909 ( 80.00%) 0.8944* F 2 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 -0.2742 -0.0089 0.0014 0.9603 0.0036 0.0359 -0.0016 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0315 0.0180 2. (1.90774) BD ( 1)Cl 1 - F 3 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.23( 78.10%)d 2.15( 14.94%) 0.0000 0.0000 0.2593 0.0480 -0.0011 0.0000 -0.0001 0.0000 0.0000 -0.8685 0.1635 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3829 0.0532 ( 68.08%) 0.8251* F 3 s( 7.15%)p12.96( 92.66%)d 0.03( 0.19%) 0.0000 0.2674 0.0016 -0.0017 -0.0002 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 3. (1.85711) BD ( 1)Cl 1 - F 4 ( 20.00%) 0.4472*Cl 1 s( 6.80%)p 8.83( 60.01%)d 4.88( 33.19%) 0.0000 0.0000 0.1045 -0.2389 0.0018 0.0000 -0.7052 0.0479 0.0000 -0.2657 -0.1729 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.5432 -0.1910 ( 80.00%) 0.8944* F 4 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9602 0.0036 -0.0366 0.0016 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0315 -0.0180 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 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 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 -0.0110 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.98%)p 0.10( 8.95%)d 0.00( 0.07%) 0.0000 0.0000 0.9538 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.2987 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0170 14. (1.99937) LP ( 1) F 2 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.2768 -0.0037 -0.1377 0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 15. (1.99633) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 -0.0218 0.0010 0.0000 0.0000 16. (1.93550) LP ( 3) F 2 s( 2.03%)p48.31( 97.92%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 0.0036 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 17. (1.99938) LP ( 1) F 3 s( 92.83%)p 0.08( 7.17%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 -0.0001 0.0000 -0.2677 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 18. (1.99621) LP ( 2) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0259 0.0000 0.0000 19. (1.97228) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0000 0.0000 0.9996 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 0.0000 20. (1.99937) LP ( 1) F 4 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2768 0.0037 -0.1377 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0218 0.0010 0.0000 0.0000 22. (1.93547) LP ( 3) F 4 s( 2.03%)p48.19( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 -0.0029 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 23. (0.01129) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.55%)d63.54( 98.45%) 0.0000 0.0000 0.0001 0.0009 0.0000 0.0000 0.0344 0.1196 0.0000 -0.0002 -0.0012 0.0000 0.0000 0.0000 0.9922 0.0000 0.0000 0.0005 0.0008 24. (0.00816) RY*( 2)Cl 1 s( 21.54%)p 2.29( 49.32%)d 1.35( 29.14%) 0.0000 0.0000 0.0331 0.4629 0.0010 0.0000 -0.0001 -0.0005 0.0000 -0.1105 -0.6935 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0000 0.1084 0.5288 25. (0.00687) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0005 0.0000 0.0000 26. (0.00376) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0948 0.0000 0.0005 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0641 0.9905 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.1216 0.0000 0.0000 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.36%)p 0.80( 13.93%)d 3.96( 68.71%) 0.0000 0.0000 0.0092 0.4052 0.0967 0.0000 0.0000 -0.0001 0.0000 0.0036 -0.3732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2217 -0.7987 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0000 -0.0945 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.20%)p 0.59( 29.61%)d 0.40( 20.19%) 0.0000 0.0000 0.0094 0.7051 0.0685 0.0000 0.0000 0.0000 0.0000 -0.0551 0.5413 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.4492 -0.0117 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.64%) 32. (0.00063) RY*( 1) F 2 s( 66.77%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 -0.0023 -0.3931 0.0070 -0.0898 0.0000 0.0000 0.2758 0.0000 0.0000 -0.2789 0.1255 33. (0.00021) RY*( 2) F 2 s( 4.09%)p19.44( 79.50%)d 4.01( 16.41%) 0.0000 -0.0017 0.1342 0.1513 0.0044 -0.2108 -0.0068 0.8663 0.0000 0.0000 -0.3590 0.0000 0.0000 0.1301 0.1353 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.27%)d 6.01( 85.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3772 0.0000 0.9220 -0.0855 0.0000 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.17%)d 0.19( 15.83%) 36. (0.00004) RY*( 5) F 2 s( 9.05%)p 3.96( 35.85%)d 6.09( 55.11%) 37. (0.00004) RY*( 6) F 2 s( 7.28%)p 1.03( 7.50%)d11.70( 85.22%) 38. (0.00002) RY*( 7) F 2 s( 65.96%)p 0.05( 3.31%)d 0.47( 30.73%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.61%)d61.28( 98.39%) 40. (0.00000) RY*( 9) F 2 s( 42.91%)p 1.25( 53.48%)d 0.08( 3.61%) 41. (0.00000) RY*(10) F 2 s( 3.94%)p 1.09( 4.28%)d23.27( 91.77%) 42. (0.00077) RY*( 1) F 3 s( 0.00%)p 1.00( 77.98%)d 0.28( 22.02%) 0.0000 0.0000 0.0008 0.0000 -0.0115 0.8830 0.0000 0.0002 0.0000 0.0000 0.4692 0.0000 0.0000 0.0001 0.0001 43. (0.00034) RY*( 2) F 3 s( 66.67%)p 0.41( 27.18%)d 0.09( 6.16%) 0.0000 -0.0013 0.8154 0.0419 0.0000 -0.0006 -0.0018 0.5213 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.1249 0.2144 44. (0.00032) RY*( 3) F 3 s( 0.00%)p 1.00( 13.48%)d 6.42( 86.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3664 0.0000 -0.0001 0.9302 0.0000 0.0000 45. (0.00008) RY*( 4) F 3 s( 0.00%)p 1.00( 22.09%)d 3.53( 77.91%) 46. (0.00003) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00004) RY*( 6) F 3 s( 5.56%)p 0.16( 0.89%)d16.84( 93.56%) 48. (0.00002) RY*( 7) F 3 s( 10.89%)p 1.27( 13.87%)d 6.91( 75.24%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 86.59%)d 0.15( 13.41%) 50. (0.00000) RY*( 9) F 3 s( 85.55%)p 0.00( 0.38%)d 0.16( 14.07%) 51. (0.00000) RY*(10) F 3 s( 31.36%)p 1.85( 57.85%)d 0.34( 10.79%) 52. (0.00063) RY*( 1) F 4 s( 66.77%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 0.0023 0.3931 0.0070 -0.0900 0.0000 0.0000 -0.2756 0.0000 0.0000 -0.2790 0.1255 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.39( 79.46%)d 4.01( 16.44%) 0.0000 -0.0017 0.1343 0.1515 -0.0044 0.2110 -0.0068 0.8660 0.0000 0.0000 0.3594 0.0000 0.0000 0.1300 0.1354 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.23%)d 6.03( 85.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3767 0.0000 0.9222 0.0850 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.22%)d 0.19( 15.78%) 56. (0.00004) RY*( 5) F 4 s( 9.09%)p 3.94( 35.81%)d 6.07( 55.10%) 57. (0.00004) RY*( 6) F 4 s( 7.31%)p 1.03( 7.53%)d11.65( 85.16%) 58. (0.00002) RY*( 7) F 4 s( 65.90%)p 0.05( 3.30%)d 0.47( 30.79%) 59. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 1.59%)d61.70( 98.41%) 60. (0.00000) RY*( 9) F 4 s( 42.90%)p 1.25( 53.53%)d 0.08( 3.57%) 61. (0.00000) RY*(10) F 4 s( 3.94%)p 1.09( 4.28%)d23.30( 91.78%) 62. (0.18171) BD*( 1)Cl 1 - F 2 ( 80.00%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.01%)d 4.88( 33.19%) 0.0000 0.0000 -0.1045 0.2389 -0.0018 0.0000 -0.7052 0.0480 0.0000 0.2658 0.1728 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 -0.5432 0.1909 ( 20.00%) -0.4472* F 2 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 -0.2742 -0.0089 0.0014 0.9603 0.0036 0.0359 -0.0016 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0315 0.0180 63. (0.14924) BD*( 1)Cl 1 - F 3 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.23( 78.10%)d 2.15( 14.94%) 0.0000 0.0000 0.2593 0.0480 -0.0011 0.0000 -0.0001 0.0000 0.0000 -0.8685 0.1635 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3829 0.0532 ( 31.92%) -0.5650* F 3 s( 7.15%)p12.96( 92.66%)d 0.03( 0.19%) 0.0000 0.2674 0.0016 -0.0017 -0.0002 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 64. (0.18173) BD*( 1)Cl 1 - F 4 ( 80.00%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.01%)d 4.88( 33.19%) 0.0000 0.0000 0.1045 -0.2389 0.0018 0.0000 -0.7052 0.0479 0.0000 -0.2657 -0.1729 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.5432 -0.1910 ( 20.00%) -0.4472* F 4 s( 7.53%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9602 0.0036 -0.0366 0.0016 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0315 -0.0180 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)Cl 1 - F 2 90.0 357.2 90.0 146.3 149.1 90.0 182.0 4.9 3. BD ( 1)Cl 1 - F 4 90.0 182.8 90.0 33.7 149.1 90.0 357.9 4.9 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 89.8 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 90.2 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 357.2 90.0 146.3 149.1 90.0 182.0 4.9 64. BD*( 1)Cl 1 - F 4 90.0 182.8 90.0 33.7 149.1 90.0 357.9 4.9 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)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.67 2.73 0.040 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 6.86 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 32.15 0.57 0.121 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 86.70 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 44.76 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 3.18 0.73 0.044 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 44.77 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 3. BD ( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.67 2.73 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 86.71 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 32.15 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.87 0.73 0.064 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.47 24.72 0.178 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.47 24.72 0.178 13. LP ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 1.05 0.90 0.029 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 5.42 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 4.11 0.41 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.23 1.40 0.039 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.23 1.40 0.039 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.43 1.17 0.048 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 2.71 0.63 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 5.42 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.40 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.38 0.58 0.034 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 4.11 0.41 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 7.68 0.35 0.154 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.06 2.00 0.137 62. BD*( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 0.74 1.52 0.099 62. BD*( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.53 2.00 0.097 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.13 0.52 0.108 63. BD*( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 48.57 0.17 0.197 63. BD*( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 48.60 0.17 0.197 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.68 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.53 2.00 0.097 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.06 2.00 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85714 -0.56992 64(g),63(g),62(g),30(g) 57(v) 2. BD ( 1)Cl 1 - F 3 1.90774 -0.73369 64(g),62(g),63(g),30(g) 3. BD ( 1)Cl 1 - F 4 1.85711 -0.56988 62(g),63(g),64(g),30(g) 37(v) 4. CR ( 1)Cl 1 2.00000 -100.75449 5. CR ( 2)Cl 1 1.99998 -10.65440 6. CR ( 3)Cl 1 1.99998 -7.44715 7. CR ( 4)Cl 1 1.99998 -7.44581 8. CR ( 5)Cl 1 2.00000 -7.43017 9. CR ( 1) F 2 1.99999 -24.56094 64(v) 10. CR ( 1) F 3 1.99998 -24.62910 62(v),64(v) 11. CR ( 1) F 4 1.99999 -24.56098 62(v) 12. LP ( 1)Cl 1 1.99930 -0.44535 13. LP ( 2)Cl 1 1.99924 -0.90492 63(g) 14. LP ( 1) F 2 1.99937 -1.14686 64(v),27(v) 15. LP ( 2) F 2 1.99633 -0.40013 25(v) 16. LP ( 3) F 2 1.93550 -0.41601 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99938 -1.23972 62(v),64(v) 18. LP ( 2) F 3 1.99621 -0.46732 26(v) 19. LP ( 3) F 3 1.97228 -0.46486 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14684 62(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40015 25(v) 22. LP ( 3) F 4 1.93547 -0.41607 63(v),62(v),23(v) 23. RY*( 1)Cl 1 0.01129 0.70273 24. RY*( 2)Cl 1 0.00816 0.42639 25. RY*( 3)Cl 1 0.00687 0.72590 26. RY*( 4)Cl 1 0.00376 0.70977 27. RY*( 5)Cl 1 0.00167 0.51627 28. RY*( 6)Cl 1 0.00045 0.83123 29. RY*( 7)Cl 1 0.00030 0.39403 30. RY*( 8)Cl 1 0.00015 0.51534 31. RY*( 9)Cl 1 0.00000 4.12440 32. RY*( 1) F 2 0.00063 1.68666 33. RY*( 2) F 2 0.00021 1.48730 34. RY*( 3) F 2 0.00020 1.74572 35. RY*( 4) F 2 0.00007 1.35846 36. RY*( 5) F 2 0.00004 1.71071 37. RY*( 6) F 2 0.00004 2.16273 38. RY*( 7) F 2 0.00002 2.53952 39. RY*( 8) F 2 0.00001 1.83094 40. RY*( 9) F 2 0.00000 2.50244 41. RY*( 10) F 2 0.00000 1.87881 42. RY*( 1) F 3 0.00077 1.45604 43. RY*( 2) F 3 0.00034 1.86123 44. RY*( 3) F 3 0.00032 1.70323 45. RY*( 4) F 3 0.00008 1.64130 46. RY*( 5) F 3 0.00003 1.78845 47. RY*( 6) F 3 0.00004 2.00148 48. RY*( 7) F 3 0.00002 1.87175 49. RY*( 8) F 3 0.00000 1.31707 50. RY*( 9) F 3 0.00000 3.30396 51. RY*( 10) F 3 0.00000 1.60444 52. RY*( 1) F 4 0.00063 1.68666 53. RY*( 2) F 4 0.00021 1.48746 54. RY*( 3) F 4 0.00020 1.74598 55. RY*( 4) F 4 0.00007 1.35811 56. RY*( 5) F 4 0.00004 1.71104 57. RY*( 6) F 4 0.00004 2.16289 58. RY*( 7) F 4 0.00002 2.53857 59. RY*( 8) F 4 0.00001 1.83099 60. RY*( 9) F 4 0.00000 2.50246 61. RY*( 10) F 4 0.00000 1.87869 62. BD*( 1)Cl 1 - F 2 0.18171 0.16359 64(g),63(g),30(g),37(g) 52(v),24(g),57(v) 63. BD*( 1)Cl 1 - F 3 0.14924 -0.00295 64(g),62(g),30(g),24(g) 64. BD*( 1)Cl 1 - F 4 0.18173 0.16358 62(g),63(g),30(g),57(g) 32(v),24(g),37(v) ------------------------------- Total Lewis 43.45066 ( 98.7515%) Valence non-Lewis 0.51269 ( 1.1652%) Rydberg non-Lewis 0.03666 ( 0.0833%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4337 0.0026 0.0030 0.0041 2.8526 6.9776 Low frequencies --- 304.2617 309.1387 400.6122 Diagonal vibrational polarizability: 17.7788384 6.0643794 5.0987844 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 -- 304.2617 309.1383 400.6122 Red. masses -- 21.4770 24.5187 19.3609 Frc consts -- 1.1714 1.3806 1.8307 IR Inten -- 13.4927 18.1067 0.9416 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.39 0.00 0.00 0.00 0.59 -0.15 0.00 0.00 2 9 -0.08 -0.57 0.00 0.00 0.00 -0.57 -0.25 -0.36 0.00 3 9 0.00 0.42 0.00 0.00 0.00 0.06 0.77 0.00 0.00 4 9 0.08 -0.57 0.00 0.00 0.00 -0.57 -0.25 0.36 0.00 4 5 6 A' A' A' Frequencies -- 541.0193 736.3225 752.5300 Red. masses -- 19.0518 22.7480 25.3135 Frc consts -- 3.2856 7.2666 8.4460 IR Inten -- 2.7306 38.0996 370.8027 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.06 0.00 0.00 0.48 0.00 0.63 0.00 0.00 2 9 0.69 -0.05 0.00 0.17 -0.03 0.00 -0.54 0.06 0.00 3 9 0.00 0.22 0.00 0.00 -0.84 0.00 -0.07 0.00 0.00 4 9 -0.69 -0.05 0.00 -0.17 -0.03 0.00 -0.54 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.45810 404.43599 543.89408 X 1.00000 0.00036 0.00000 Y -0.00036 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62107 0.21416 0.15925 Rotational constants (GHZ): 12.94110 4.46237 3.31819 Zero-point vibrational energy 18206.5 (Joules/Mol) 4.35145 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 437.76 444.78 576.39 778.41 1059.40 (Kelvin) 1082.72 Zero-point correction= 0.006934 (Hartree/Particle) Thermal correction to Energy= 0.011287 Thermal correction to Enthalpy= 0.012231 Thermal correction to Gibbs Free Energy= -0.020647 Sum of electronic and zero-point Energies= -759.458382 Sum of electronic and thermal Energies= -759.454030 Sum of electronic and thermal Enthalpies= -759.453085 Sum of electronic and thermal Free Energies= -759.485964 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.083 13.405 69.199 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.932 Vibrational 5.305 7.444 4.799 Vibration 1 0.695 1.666 1.393 Vibration 2 0.698 1.656 1.367 Vibration 3 0.766 1.469 0.960 Vibration 4 0.896 1.159 0.563 Q Log10(Q) Ln(Q) Total Bot 0.314166D+10 9.497159 21.868016 Total V=0 0.486172D+13 12.686790 29.212414 Vib (Bot) 0.144553D-02 -2.839974 -6.539282 Vib (Bot) 1 0.623536D+00 -0.205138 -0.472348 Vib (Bot) 2 0.611983D+00 -0.213261 -0.491051 Vib (Bot) 3 0.444711D+00 -0.351923 -0.810332 Vib (Bot) 4 0.292563D+00 -0.533781 -1.229075 Vib (V=0) 0.223696D+01 0.349657 0.805116 Vib (V=0) 1 0.129925D+01 0.113692 0.261786 Vib (V=0) 2 0.129027D+01 0.110680 0.254850 Vib (V=0) 3 0.116915D+01 0.067872 0.156281 Vib (V=0) 4 0.107930D+01 0.033144 0.076316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.626975D+05 4.797250 11.046077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000182643 -0.000038555 -0.000085236 2 9 -0.000062671 0.000022338 -0.000003359 3 9 -0.000010923 -0.000013365 0.000061194 4 9 -0.000109050 0.000029582 0.000027401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182643 RMS 0.000073091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192664 RMS 0.000095884 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 0.20639 R2 0.01634 0.25052 R3 0.01171 0.01630 0.20633 A1 0.01127 0.01152 -0.01591 0.19191 A2 -0.01597 0.01137 0.01116 -0.14505 0.19165 A3 -0.00470 0.02289 -0.00476 0.04686 0.04659 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09345 A4 0.00000 0.04614 D1 0.00000 0.04614 0.04614 ITU= 0 Eigenvalues --- 0.09228 0.13133 0.18964 0.21120 0.26624 Eigenvalues --- 0.34184 Angle between quadratic step and forces= 17.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080794 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.51D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26643 0.00003 0.00000 0.00003 0.00003 3.26645 R2 3.12028 0.00003 0.00000 0.00030 0.00030 3.12058 R3 3.26651 0.00000 0.00000 -0.00005 -0.00005 3.26645 A1 1.52128 -0.00001 0.00000 -0.00045 -0.00045 1.52083 A2 1.52181 -0.00019 0.00000 -0.00098 -0.00098 1.52083 A3 3.04309 -0.00019 0.00000 -0.00142 -0.00142 3.04166 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000808 0.001200 YES Predicted change in Energy=-2.343882D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7285 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6512 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7286 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.1628 -DE/DX = 0.0 ! ! A2 A(3,1,4) 87.1933 -DE/DX = -0.0002 ! ! A3 L(2,1,4,3,-1) 174.356 -DE/DX = -0.0002 ! ! A4 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RB3LYP|6-31G(d,p)|Cl1F3|IM915|23-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||ClF3||0,1|Cl,-0.8189701971,0.6510526554,-0.1912245726|F,- 1.2800355271,1.2434455159,-1.748229527|F,-2.3443560584,1.0307246857,0. 31419704|F,-0.5151202167,0.0977664253,1.4179603102||Version=EM64W-G09R evD.01|State=1-A'|HF=-759.4653167|RMSD=1.924e-009|RMSF=7.309e-005|Zero Point=0.0069345|Thermal=0.0112871|Dipole=0.3034782,-0.0755509,-0.10050 28|DipoleDeriv=1.1144195,-0.252064,0.3033975,-0.2520415,0.8820826,-0.6 141851,0.3033169,-0.6141575,2.4521811,-0.3460347,0.1147171,-0.3222062, 0.0598258,-0.3856965,0.3278671,-0.1257126,0.2607717,-1.053495,-0.45680 77,0.1075934,0.0789536,0.1076158,-0.1235561,0.0346833,0.0788735,0.0347 107,-0.2977831,-0.3115772,0.0297535,-0.0601449,0.0845999,-0.37283,0.25 16347,-0.2564778,0.3186752,-1.1009029|Polar=18.5662141,-3.3552738,13.4 877533,2.270813,-6.2437557,30.1728218|PG=CS [SG(Cl1F3)]|NImag=0||0.276 01620,-0.07500431,0.11357452,0.00719598,-0.09205294,0.38297255,-0.0511 2080,0.02213125,-0.05690652,0.04493754,0.02150516,-0.05421930,0.050160 26,-0.02008185,0.04009583,-0.05466532,0.04939497,-0.14286286,0.0381712 2,-0.05685965,0.17423638,-0.19928861,0.05364404,0.05580969,0.00113371, -0.00451968,0.01255320,0.21718524,0.05365077,-0.01465381,-0.00070120,- 0.00855190,0.00058361,0.00180397,-0.05821006,0.02102761,0.05578556,-0. 00069297,-0.06223779,0.02698727,-0.00312474,-0.02363442,-0.05683833,-0 .00335741,0.08170685,-0.02560678,-0.00077097,-0.00609915,0.00504955,0. 00309637,0.00394090,-0.01903035,0.01311118,-0.02593451,0.03958758,-0.0 0015162,-0.04470141,0.04259388,0.00650250,0.01353986,0.00566072,0.0090 8570,-0.00695741,0.00717511,-0.01543657,0.03811897,-0.00831623,0.04335 093,-0.17787190,-0.00825198,0.00982414,-0.00773910,-0.01152456,0.00225 464,0.00416537,0.02809277,-0.05542971,0.18144563||-0.00018264,0.000038 56,0.00008524,0.00006267,-0.00002234,0.00000336,0.00001092,0.00001337, -0.00006119,0.00010905,-0.00002958,-0.00002740|||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 09:27:27 2017.