Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10628. 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 14-Mar-2019 ****************************************** %chk=H:\1styearlab\ClF3\AthinaMasoura2_am12618_PHunt_ClF3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.25641 -0.89744 0. F -2.76232 -0.04185 -0.17634 F -1.9746 -2.48437 0.43122 F -0.58637 0.58311 -0.40231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7409 estimate D2E/DX2 ! ! R2 R(1,3) 1.7945 estimate D2E/DX2 ! ! R3 R(1,4) 1.6742 estimate D2E/DX2 ! ! A1 A(2,1,3) 96.4744 estimate D2E/DX2 ! ! A2 A(2,1,4) 83.5256 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 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 -1.256410 -0.897436 0.000000 2 9 0 -2.762324 -0.041848 -0.176336 3 9 0 -1.974603 -2.484374 0.431224 4 9 0 -0.586366 0.583113 -0.402314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.740948 0.000000 3 F 1.794472 2.637341 0.000000 4 F 1.674169 2.275178 3.468640 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 0.353832 0.015547 0.000000 2 9 0 -1.376013 -0.180762 0.000000 3 9 0 0.353832 1.810018 0.000000 4 9 0 0.353832 -1.658622 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3297836 4.3704385 3.1538485 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 187.4346221187 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= 9.55D-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=3341861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -759.455295109 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0045 ********************************************************************** 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 -- -101.79232 -24.77156 -24.71631 -24.68962 -9.68388 Alpha occ. eigenvalues -- -7.44994 -7.44755 -7.43098 -1.25707 -1.19213 Alpha occ. eigenvalues -- -1.15439 -0.89485 -0.58780 -0.58059 -0.52657 Alpha occ. eigenvalues -- -0.46820 -0.43902 -0.41509 -0.40871 -0.39487 Alpha occ. eigenvalues -- -0.37272 -0.33917 Alpha virt. eigenvalues -- -0.18776 -0.05416 0.28657 0.34739 0.38280 Alpha virt. eigenvalues -- 0.40714 0.59807 0.64112 0.66553 0.75117 Alpha virt. eigenvalues -- 0.79089 1.05296 1.10253 1.12808 1.16655 Alpha virt. eigenvalues -- 1.19945 1.23344 1.25863 1.26209 1.33798 Alpha virt. eigenvalues -- 1.49509 1.53874 1.76230 1.78334 1.78672 Alpha virt. eigenvalues -- 1.81404 1.83532 1.84099 1.85293 1.86233 Alpha virt. eigenvalues -- 1.87521 1.89086 1.93817 1.93869 2.02591 Alpha virt. eigenvalues -- 2.19143 2.25167 2.55721 3.63313 3.75422 Alpha virt. eigenvalues -- 4.24909 4.27341 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79232 -24.77156 -24.71631 -24.68962 -9.68388 1 1 Cl 1S 0.99601 -0.00001 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00005 0.00002 0.00004 1.02280 3 2PX -0.00007 0.00008 0.00000 0.00000 -0.00980 4 2PY -0.00001 0.00001 0.00010 -0.00005 -0.00186 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02097 -0.00042 -0.00059 -0.00042 0.06949 7 3PX 0.00003 -0.00014 -0.00002 -0.00001 -0.00125 8 3PY -0.00002 -0.00002 -0.00024 0.00006 -0.00050 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00150 -0.00072 -0.00048 -0.00041 -0.01089 11 4PX 0.00002 0.00049 -0.00001 0.00000 0.00048 12 4PY 0.00001 0.00001 0.00109 -0.00116 -0.00004 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00755 0.00048 0.00017 0.00015 -0.01478 15 5YY 0.00757 0.00019 0.00067 0.00045 -0.01406 16 5ZZ 0.00757 0.00021 0.00016 0.00014 -0.01605 17 5XY 0.00000 0.00006 0.00001 0.00000 0.00008 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 0.00000 0.99304 0.00001 0.00004 -0.00010 21 2S 0.00006 0.01948 0.00010 0.00007 -0.00028 22 2PX 0.00004 0.00047 0.00002 0.00001 0.00011 23 2PY 0.00000 0.00010 -0.00002 0.00001 0.00001 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00007 0.01514 -0.00016 -0.00021 0.00167 26 3PX 0.00006 0.00009 -0.00005 -0.00002 -0.00101 27 3PY 0.00001 -0.00002 0.00004 0.00006 -0.00010 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00001 -0.00806 0.00003 0.00008 -0.00135 30 4YY 0.00004 -0.00800 -0.00001 0.00006 -0.00011 31 4ZZ 0.00004 -0.00801 0.00010 0.00009 -0.00010 32 4XY -0.00001 -0.00002 0.00007 0.00000 -0.00016 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 -0.00002 0.00011 0.99299 -0.00008 36 2S 0.00007 0.00002 0.00042 0.01928 -0.00018 37 2PX 0.00000 -0.00002 0.00000 -0.00003 0.00001 38 2PY -0.00004 -0.00001 -0.00007 -0.00033 -0.00014 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00015 -0.00001 -0.00139 0.01590 0.00140 41 3PX -0.00001 0.00002 0.00000 0.00001 -0.00005 42 3PY -0.00005 -0.00003 0.00029 -0.00031 0.00087 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00005 0.00001 0.00033 -0.00819 -0.00004 45 4YY 0.00004 0.00005 0.00024 -0.00817 -0.00122 46 4ZZ 0.00005 0.00006 0.00033 -0.00819 -0.00003 47 4XY 0.00000 -0.00002 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 0.00001 0.00001 0.99297 0.00005 -0.00007 51 2S 0.00010 0.00008 0.01934 0.00047 -0.00011 52 2PX 0.00000 -0.00003 0.00001 0.00001 0.00001 53 2PY 0.00004 0.00001 0.00048 0.00006 0.00009 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00012 -0.00010 0.01597 -0.00158 0.00093 56 3PX 0.00000 0.00013 -0.00002 -0.00002 -0.00005 57 3PY 0.00003 -0.00002 0.00014 -0.00031 -0.00130 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00007 -0.00004 -0.00819 0.00036 0.00002 60 4YY -0.00004 0.00003 -0.00831 0.00026 -0.00125 61 4ZZ 0.00007 0.00008 -0.00820 0.00035 0.00003 62 4XY 0.00000 0.00009 0.00000 0.00000 0.00002 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 -- -7.44994 -7.44755 -7.43098 -1.25707 -1.19213 1 1 Cl 1S -0.00054 -0.00290 0.00000 0.03244 0.00784 2 2S 0.00198 0.01074 0.00000 -0.14269 -0.03495 3 2PX -0.01046 0.99087 0.00000 0.03268 -0.02539 4 2PY 0.99061 0.01037 0.00000 0.02377 0.04026 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00037 0.00005 0.00000 0.28867 0.06943 7 3PX -0.00018 0.02889 0.00000 -0.07313 0.05554 8 3PY 0.03018 0.00042 0.00000 -0.05118 -0.08747 9 3PZ 0.00000 0.00000 0.02633 0.00000 0.00000 10 4S -0.00075 -0.00131 0.00000 0.04856 0.01396 11 4PX 0.00025 -0.00672 0.00000 0.00393 0.00249 12 4PY -0.00644 -0.00004 0.00000 0.00269 0.00070 13 4PZ 0.00000 0.00000 -0.00693 0.00000 0.00000 14 5XX -0.00008 -0.00186 0.00000 0.00925 -0.02491 15 5YY -0.00096 0.00080 0.00000 0.00919 0.02800 16 5ZZ 0.00010 0.00074 0.00000 -0.02055 -0.00503 17 5XY -0.00064 -0.00038 0.00000 0.00424 -0.00138 18 5XZ 0.00000 0.00000 -0.00060 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00017 0.00000 0.00000 20 2 F 1S 0.00001 -0.00004 0.00000 -0.16756 0.14243 21 2S -0.00005 -0.00089 0.00000 0.37236 -0.31860 22 2PX -0.00002 -0.00046 0.00000 0.06053 -0.02485 23 2PY -0.00004 -0.00005 0.00000 0.00397 -0.01030 24 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 25 3S 0.00009 0.00107 0.00000 0.36285 -0.31797 26 3PX 0.00030 0.00313 0.00000 0.04445 -0.02376 27 3PY 0.00028 0.00032 0.00000 0.00315 -0.00857 28 3PZ 0.00000 0.00000 0.00026 0.00000 0.00000 29 4XX 0.00036 0.00193 0.00000 0.02419 -0.01640 30 4YY -0.00017 -0.00086 0.00000 0.00318 -0.00224 31 4ZZ -0.00001 -0.00091 0.00000 0.00223 -0.00236 32 4XY -0.00040 0.00040 0.00000 0.00281 -0.00359 33 4XZ 0.00000 0.00000 -0.00039 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 35 3 F 1S -0.00002 -0.00002 0.00000 -0.03435 0.01183 36 2S 0.00040 -0.00009 0.00000 0.07580 -0.02203 37 2PX -0.00002 -0.00003 0.00000 -0.00174 0.00166 38 2PY -0.00039 -0.00002 0.00000 -0.01791 0.00300 39 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 40 3S 0.00037 0.00041 0.00000 0.06994 -0.03323 41 3PX 0.00001 0.00028 0.00000 -0.00278 0.00192 42 3PY 0.00234 0.00000 0.00000 -0.01209 0.00385 43 3PZ 0.00000 0.00000 0.00037 0.00000 0.00000 44 4XX 0.00056 -0.00005 0.00000 0.00133 0.00140 45 4YY -0.00186 -0.00018 0.00000 0.00628 0.00049 46 4ZZ 0.00056 -0.00004 0.00000 0.00045 0.00202 47 4XY -0.00003 0.00034 0.00000 0.00099 -0.00065 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00027 0.00000 0.00000 50 4 F 1S -0.00002 0.00001 0.00000 -0.11623 -0.18323 51 2S -0.00079 0.00008 0.00000 0.25659 0.40415 52 2PX 0.00003 -0.00006 0.00000 -0.00552 0.00484 53 2PY -0.00034 0.00005 0.00000 0.05439 0.05607 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S 0.00120 -0.00006 0.00000 0.24676 0.40781 56 3PX -0.00009 0.00027 0.00000 -0.00397 0.00363 57 3PY 0.00339 -0.00007 0.00000 0.03565 0.04323 58 3PZ 0.00000 0.00000 0.00025 0.00000 0.00000 59 4XX -0.00082 0.00005 0.00000 0.00349 0.00287 60 4YY 0.00193 -0.00002 0.00000 0.01824 0.02316 61 4ZZ -0.00081 0.00012 0.00000 0.00212 0.00232 62 4XY -0.00006 -0.00051 0.00000 -0.00124 0.00017 63 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00046 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.15439 -0.89485 -0.58780 -0.58059 -0.52657 1 1 Cl 1S 0.01519 0.07751 0.00729 0.01033 0.00000 2 2S -0.06713 -0.34044 -0.03429 -0.04853 0.00000 3 2PX -0.00799 0.00265 -0.03963 -0.19489 0.00000 4 2PY -0.04311 -0.00218 -0.19330 0.03885 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.20751 6 3S 0.13808 0.75769 0.07173 0.10186 0.00000 7 3PX 0.01697 -0.01071 0.10207 0.50177 0.00000 8 3PY 0.09592 0.00370 0.49890 -0.09983 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.53826 10 4S 0.03421 0.21327 0.06646 0.07784 0.00000 11 4PX 0.00239 0.01265 0.02258 0.13285 0.00000 12 4PY 0.00742 0.00243 0.08275 -0.02123 0.00000 13 4PZ 0.00000 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2PX 0.78343 23 2PY 1.20043 24 2PZ 1.23348 25 3S 0.98573 26 3PX 0.53840 27 3PY 0.73859 28 3PZ 0.75367 29 4XX 0.03873 30 4YY 0.00525 31 4ZZ 0.00428 32 4XY 0.00327 33 4XZ 0.00295 34 4YZ 0.00013 35 3 F 1S 1.99333 36 2S 0.95207 37 2PX 1.12209 38 2PY 0.91409 39 2PZ 1.20704 40 3S 1.01161 41 3PX 0.74662 42 3PY 0.62553 43 3PZ 0.77781 44 4XX 0.00421 45 4YY 0.03004 46 4ZZ 0.00185 47 4XY 0.00221 48 4XZ 0.00001 49 4YZ 0.00220 50 4 F 1S 1.99330 51 2S 0.95493 52 2PX 1.14911 53 2PY 0.90378 54 2PZ 1.21044 55 3S 0.99714 56 3PX 0.74810 57 3PY 0.59118 58 3PZ 0.77080 59 4XX 0.00499 60 4YY 0.03714 61 4ZZ 0.00310 62 4XY 0.00347 63 4XZ 0.00007 64 4YZ 0.00360 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.827375 0.093413 0.046514 0.015716 2 F 0.093413 9.193385 -0.009258 -0.022397 3 F 0.046514 -0.009258 9.352331 0.001122 4 F 0.015716 -0.022397 0.001122 9.376692 Mulliken charges: 1 1 Cl 1.016983 2 F -0.255142 3 F -0.390708 4 F -0.371132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.016983 2 F -0.255142 3 F -0.390708 4 F -0.371132 Electronic spatial extent (au): = 332.5189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8299 Y= -0.4627 Z= 0.0000 Tot= 0.9502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1160 YY= -31.7200 ZZ= -25.5353 XY= -0.1768 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3412 YY= -4.2629 ZZ= 1.9218 XY= -0.1768 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3696 YYY= -3.0964 ZZZ= 0.0000 XYY= -2.9228 XXY= -0.2904 XXZ= 0.0000 XZZ= -1.0794 YZZ= -0.2724 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.3960 YYYY= -205.6917 ZZZZ= -18.5599 XXXY= -3.8858 XXXZ= 0.0000 YYYX= -4.8761 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.7167 XXZZ= -17.4958 YYZZ= -35.2731 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5292 N-N= 1.874346221187D+02 E-N=-2.181478604965D+03 KE= 7.560195576191D+02 Symmetry A' KE= 6.900477260702D+02 Symmetry A" KE= 6.597183154890D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.792322 136.910433 2 O -24.771559 37.086564 3 O -24.716314 37.083154 4 O -24.689623 37.084903 5 O -9.683875 21.571929 6 O -7.449944 20.540303 7 O -7.447552 20.550656 8 O -7.430984 20.575538 9 O -1.257065 3.470827 10 O -1.192133 3.896509 11 O -1.154392 3.771124 12 O -0.894852 3.978440 13 O -0.587801 3.021633 14 O -0.580588 2.903003 15 O -0.526569 2.536643 16 O -0.468205 3.080983 17 O -0.439016 3.269176 18 O -0.415093 3.280110 19 O -0.408708 3.128988 20 O -0.394869 3.285133 21 O -0.372722 3.508160 22 O -0.339173 3.475571 23 V -0.187757 3.876740 24 V -0.054164 4.430494 25 V 0.286573 1.930887 26 V 0.347388 2.343061 27 V 0.382796 2.464366 28 V 0.407140 2.087170 29 V 0.598073 2.979083 30 V 0.641115 2.852971 31 V 0.665528 2.753110 32 V 0.751169 2.874022 33 V 0.790894 3.234123 34 V 1.052962 3.322601 35 V 1.102528 3.831017 36 V 1.128085 4.202026 37 V 1.166551 3.834589 38 V 1.199446 4.453771 39 V 1.233441 4.410002 40 V 1.258625 4.567969 41 V 1.262086 4.567892 42 V 1.337985 4.428533 43 V 1.495090 3.322237 44 V 1.538739 3.295257 45 V 1.762300 3.069852 46 V 1.783339 3.048867 47 V 1.786717 2.785890 48 V 1.814036 2.889338 49 V 1.835316 2.936330 50 V 1.840994 2.845137 51 V 1.852928 2.809558 52 V 1.862335 2.876886 53 V 1.875212 3.011973 54 V 1.890862 3.120919 55 V 1.938169 3.129034 56 V 1.938688 3.121587 57 V 2.025907 3.445396 58 V 2.191430 5.079405 59 V 2.251669 5.250442 60 V 2.557209 5.219782 61 V 3.633128 10.746706 62 V 3.754218 11.021547 63 V 4.249085 12.230235 64 V 4.273405 14.279248 Total kinetic energy from orbitals= 7.560195576191D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.85015 2 Cl 1 S Cor( 2S) 1.99997 -10.56812 3 Cl 1 S Val( 3S) 1.92364 -0.93669 4 Cl 1 S Ryd( 4S) 0.01168 0.38637 5 Cl 1 S Ryd( 5S) 0.00000 4.13458 6 Cl 1 px Cor( 2p) 1.99998 -7.44573 7 Cl 1 px Val( 3p) 0.98373 -0.39809 8 Cl 1 px Ryd( 4p) 0.00640 0.41953 9 Cl 1 py Cor( 2p) 1.99997 -7.44701 10 Cl 1 py Val( 3p) 0.84218 -0.34496 11 Cl 1 py Ryd( 4p) 0.00542 0.50464 12 Cl 1 pz Cor( 2p) 2.00000 -7.42975 13 Cl 1 pz Val( 3p) 1.99759 -0.44501 14 Cl 1 pz Ryd( 4p) 0.00201 0.38500 15 Cl 1 dxy Ryd( 3d) 0.01047 0.71488 16 Cl 1 dxz Ryd( 3d) 0.00260 0.71519 17 Cl 1 dyz Ryd( 3d) 0.00674 0.72609 18 Cl 1 dx2y2 Ryd( 3d) 0.02541 0.83432 19 Cl 1 dz2 Ryd( 3d) 0.00785 0.77764 20 F 2 S Cor( 1S) 1.99999 -24.63053 21 F 2 S Val( 2S) 1.96592 -1.30062 22 F 2 S Ryd( 3S) 0.00036 1.57649 23 F 2 S Ryd( 4S) 0.00000 3.42819 24 F 2 px Val( 2p) 1.37620 -0.44669 25 F 2 px Ryd( 3p) 0.00019 1.53298 26 F 2 py Val( 2p) 1.95295 -0.45043 27 F 2 py Ryd( 3p) 0.00044 1.24868 28 F 2 pz Val( 2p) 1.99665 -0.45288 29 F 2 pz Ryd( 3p) 0.00003 1.18730 30 F 2 dxy Ryd( 3d) 0.00126 1.84831 31 F 2 dxz Ryd( 3d) 0.00109 1.81524 32 F 2 dyz Ryd( 3d) 0.00004 1.80200 33 F 2 dx2y2 Ryd( 3d) 0.00167 1.99408 34 F 2 dz2 Ryd( 3d) 0.00051 1.88198 35 F 3 S Cor( 1S) 1.99999 -24.55867 36 F 3 S Val( 2S) 1.96903 -1.22617 37 F 3 S Ryd( 3S) 0.00047 1.55473 38 F 3 S Ryd( 4S) 0.00003 3.64078 39 F 3 px Val( 2p) 1.88996 -0.38490 40 F 3 px Ryd( 3p) 0.00013 1.24393 41 F 3 py Val( 2p) 1.58438 -0.38576 42 F 3 py Ryd( 3p) 0.00017 1.59796 43 F 3 pz Val( 2p) 1.99627 -0.38752 44 F 3 pz Ryd( 3p) 0.00006 1.23076 45 F 3 dxy Ryd( 3d) 0.00098 1.86643 46 F 3 dxz Ryd( 3d) 0.00000 1.85142 47 F 3 dyz Ryd( 3d) 0.00084 1.86425 48 F 3 dx2y2 Ryd( 3d) 0.00127 2.01884 49 F 3 dz2 Ryd( 3d) 0.00044 1.90985 50 F 4 S Cor( 1S) 1.99999 -24.56985 51 F 4 S Val( 2S) 1.95352 -1.26298 52 F 4 S Ryd( 3S) 0.00072 1.61908 53 F 4 S Ryd( 4S) 0.00002 3.69285 54 F 4 px Val( 2p) 1.91503 -0.41767 55 F 4 px Ryd( 3p) 0.00024 1.25942 56 F 4 py Val( 2p) 1.56360 -0.42446 57 F 4 py Ryd( 3p) 0.00017 1.63159 58 F 4 pz Val( 2p) 1.99457 -0.41989 59 F 4 pz Ryd( 3p) 0.00011 1.22229 60 F 4 dxy Ryd( 3d) 0.00153 1.86695 61 F 4 dxz Ryd( 3d) 0.00001 1.82124 62 F 4 dyz Ryd( 3d) 0.00140 1.85935 63 F 4 dx2y2 Ryd( 3d) 0.00162 2.09796 64 F 4 dz2 Ryd( 3d) 0.00054 1.92924 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.17437 9.99993 5.74714 0.07856 15.82563 F 2 -0.29727 1.99999 7.29170 0.00558 9.29727 F 3 -0.44404 1.99999 7.43964 0.00441 9.44404 F 4 -0.43307 1.99999 7.42672 0.00636 9.43307 ======================================================================= * Total * 0.00000 15.99990 27.90519 0.09491 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.90519 ( 99.6614% of 28) Natural Minimal Basis 43.90509 ( 99.7843% of 44) Natural Rydberg Basis 0.09491 ( 0.2157% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.92)3p( 3.82)4S( 0.01)3d( 0.05)4p( 0.01) F 2 [core]2S( 1.97)2p( 5.33) F 3 [core]2S( 1.97)2p( 5.47) F 4 [core]2S( 1.95)2p( 5.47)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.40531 0.59469 8 3 0 11 2 3 0.15 2(2) 1.90 43.40531 0.59469 8 3 0 11 2 3 0.15 3(1) 1.80 43.40531 0.59469 8 3 0 11 0 3 0.15 4(2) 1.80 43.40531 0.59469 8 3 0 11 0 3 0.15 5(1) 1.70 43.40531 0.59469 8 3 0 11 0 3 0.15 6(2) 1.70 43.40531 0.59469 8 3 0 11 0 3 0.15 7(1) 1.60 43.40531 0.59469 8 3 0 11 0 3 0.15 8(2) 1.60 43.40531 0.59469 8 3 0 11 0 3 0.15 9(1) 1.50 42.84576 1.15424 8 1 0 13 0 2 0.68 10(2) 1.50 42.84576 1.15424 8 1 0 13 0 2 0.68 11(1) 1.90 43.40531 0.59469 8 3 0 11 2 3 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.40541 ( 97.876% of 28) ================== ============================ Total Lewis 43.40531 ( 98.648% of 44) ----------------------------------------------------- Valence non-Lewis 0.56074 ( 1.274% of 44) Rydberg non-Lewis 0.03396 ( 0.077% of 44) ================== ============================ Total non-Lewis 0.59469 ( 1.352% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90550) BD ( 1)Cl 1 - F 2 ( 33.86%) 0.5819*Cl 1 s( 5.63%)p14.44( 81.27%)d 2.33( 13.10%) 0.0000 0.0000 0.2246 0.0762 0.0007 0.0000 -0.8873 0.1441 0.0000 -0.0664 -0.0168 0.0000 0.0000 0.0000 0.0312 0.0000 0.0000 0.3547 0.0654 ( 66.14%) 0.8133* F 2 s( 4.88%)p19.44( 94.95%)d 0.03( 0.16%) 0.0000 0.2210 0.0012 -0.0005 0.9572 0.0049 0.1824 0.0013 0.0000 0.0000 0.0107 0.0000 0.0000 0.0334 -0.0199 2. (1.85049) BD ( 1)Cl 1 - F 3 ( 18.76%) 0.4331*Cl 1 s( 7.06%)p 8.37( 59.10%)d 4.80( 33.84%) 0.0000 0.0000 -0.0696 0.2564 -0.0002 0.0000 0.3179 0.1801 0.0000 -0.6764 -0.0039 0.0000 0.0000 0.0000 0.0504 0.0000 0.0000 0.5421 0.2051 ( 81.24%) 0.9013* F 3 s( 5.86%)p16.05( 94.03%)d 0.02( 0.11%) 0.0000 -0.2419 -0.0089 0.0011 0.2163 -0.0004 0.9452 0.0056 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0281 0.0166 3. (1.86326) BD ( 1)Cl 1 - F 4 ( 20.40%) 0.4516*Cl 1 s( 8.35%)p 7.21( 60.22%)d 3.77( 31.44%) 0.0000 0.0000 0.1107 -0.2669 -0.0004 0.0000 -0.1927 -0.1610 0.0000 -0.7280 0.0955 0.0000 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.5223 -0.2032 ( 79.60%) 0.8922* F 4 s( 9.29%)p 9.75( 90.57%)d 0.02( 0.14%) 0.0000 0.3047 0.0093 -0.0020 -0.0596 0.0008 0.9498 0.0016 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0324 -0.0188 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. (1.99997) 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. (1.99997) 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. (1.99938) 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 0.9996 0.0282 0.0000 -0.0100 -0.0019 0.0000 0.0000 13. (1.99922) LP ( 2)Cl 1 s( 93.16%)p 0.07( 6.76%)d 0.00( 0.08%) 0.0000 0.0000 0.9652 0.0089 0.0000 0.0000 0.2544 0.0150 0.0000 0.0512 -0.0022 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0240 0.0151 14. (1.99948) LP ( 1) F 2 s( 94.32%)p 0.06( 5.68%)d 0.00( 0.00%) 0.0000 0.9712 -0.0009 0.0001 -0.2335 0.0028 0.0479 -0.0001 0.0000 0.0000 0.0026 0.0000 0.0000 0.0024 -0.0020 15. (1.99754) LP ( 2) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0210 0.0026 0.0000 0.0000 16. (1.97569) LP ( 3) F 2 s( 0.78%)p99.99( 99.16%)d 0.07( 0.05%) 0.0000 0.0885 0.0023 -0.0004 0.1666 0.0010 -0.9818 0.0028 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0078 -0.0012 17. (1.99943) LP ( 1) F 3 s( 90.58%)p 0.10( 9.42%)d 0.00( 0.00%) 0.0000 0.9517 -0.0023 0.0001 -0.1367 0.0005 0.2748 -0.0035 0.0000 0.0000 0.0037 0.0000 0.0000 -0.0003 -0.0012 18. (1.99697) LP ( 2) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0023 0.0000 0.0000 -0.0186 0.0000 0.0000 19. (1.90626) LP ( 3) F 3 s( 3.56%)p27.05( 96.39%)d 0.01( 0.05%) 0.0000 0.1888 0.0020 -0.0005 0.9665 -0.0014 -0.1728 -0.0009 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0047 -0.0036 20. (1.99913) LP ( 1) F 4 s( 89.72%)p 0.11( 10.28%)d 0.00( 0.00%) 0.0000 0.9472 -0.0027 0.0004 -0.0850 0.0002 -0.3092 0.0039 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0007 -0.0005 21. (1.99576) LP ( 2) F 4 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 -0.0005 0.0000 0.0001 0.0243 0.0000 0.0000 22. (1.91729) LP ( 3) F 4 s( 0.99%)p99.99( 98.94%)d 0.07( 0.07%) 0.0000 0.0993 -0.0009 -0.0003 0.9942 -0.0005 0.0306 -0.0009 0.0000 0.0000 0.0270 0.0000 0.0000 -0.0002 -0.0012 23. (0.01131) RY*( 1)Cl 1 s( 5.52%)p 2.53( 13.97%)d14.59( 80.51%) 0.0000 0.0000 0.0122 0.2346 -0.0003 0.0000 -0.0494 -0.3679 0.0000 -0.0327 -0.0280 0.0000 0.0000 0.0000 -0.8668 0.0000 0.0000 -0.0063 0.2319 24. (0.00680) RY*( 2)Cl 1 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0875 0.0000 0.0492 0.9949 0.0000 0.0000 25. (0.00679) RY*( 3)Cl 1 s( 13.51%)p 2.47( 33.32%)d 3.94( 53.17%) 0.0000 0.0000 0.0235 0.3667 -0.0031 0.0000 -0.0740 -0.5719 0.0000 -0.0086 -0.0250 0.0000 0.0000 0.0000 0.4858 0.0000 0.0000 -0.1864 0.5109 26. (0.00240) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0887 0.0000 0.9951 -0.0415 0.0000 0.0000 27. (0.00196) RY*( 5)Cl 1 s( 0.22%)p99.99( 98.20%)d 7.34( 1.58%) 0.0000 0.0000 0.0055 0.0446 0.0117 0.0000 -0.0055 0.0211 0.0000 -0.0658 -0.9885 0.0000 0.0000 0.0000 0.0121 0.0000 0.0000 -0.0772 -0.0986 28. (0.00037) RY*( 6)Cl 1 s( 7.95%)p 3.38( 26.86%)d 8.19( 65.18%) 0.0000 0.0000 0.0064 0.2723 0.0730 0.0000 0.0126 -0.5154 0.0000 0.0012 0.0528 0.0000 0.0000 0.0000 0.0898 0.0000 0.0000 0.3094 -0.7403 29. (0.00035) RY*( 7)Cl 1 s( 0.00%)p 1.00( 98.44%)d 0.02( 1.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0273 0.9918 0.0000 0.0849 -0.0914 0.0000 0.0000 30. (0.00016) RY*( 8)Cl 1 s( 59.18%)p 0.34( 20.31%)d 0.35( 20.51%) 0.0000 0.0000 0.0105 0.7639 0.0905 0.0000 -0.0415 0.4383 0.0000 -0.0036 0.0958 0.0000 0.0000 0.0000 -0.0262 0.0000 0.0000 -0.4127 -0.1847 31. (0.00000) RY*( 9)Cl 1 s( 99.43%)p 0.00( 0.00%)d 0.01( 0.57%) 32. (0.00071) RY*( 1) F 2 s( 25.95%)p 2.08( 53.87%)d 0.78( 20.18%) 0.0000 0.0011 0.5094 -0.0029 0.0027 0.2723 0.0097 -0.6815 0.0000 0.0000 -0.4437 0.0000 0.0000 0.0144 0.0684 33. (0.00032) RY*( 2) F 2 s( 45.66%)p 0.92( 42.02%)d 0.27( 12.32%) 0.0000 -0.0013 0.6750 0.0308 -0.0022 0.4196 -0.0038 0.4940 0.0000 0.0000 0.3012 0.0000 0.0000 0.0000 0.1803 34. (0.00023) RY*( 3) F 2 s( 0.00%)p 1.00( 6.36%)d14.71( 93.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 -0.2514 0.0000 0.9566 0.1461 0.0000 0.0000 35. (0.00006) RY*( 4) F 2 s( 2.94%)p 5.93( 17.48%)d27.02( 79.58%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 1.00( 29.54%)d 2.39( 70.46%) 37. (0.00003) RY*( 6) F 2 s( 0.54%)p19.80( 10.65%)d99.99( 88.82%) 38. (0.00000) RY*( 7) F 2 s( 96.79%)p 0.01( 0.61%)d 0.03( 2.61%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 64.14%)d 0.56( 35.86%) 40. (0.00000) RY*( 9) F 2 s( 25.67%)p 2.72( 69.76%)d 0.18( 4.57%) 41. (0.00001) RY*(10) F 2 s( 2.47%)p 2.36( 5.82%)d37.14( 91.71%) 42. (0.00046) RY*( 1) F 3 s( 67.57%)p 0.26( 17.30%)d 0.22( 15.13%) 0.0000 0.0006 0.8217 0.0209 0.0040 -0.0127 -0.0004 -0.4158 0.0000 0.0000 0.2008 0.0000 0.0000 0.2956 0.1534 43. (0.00019) RY*( 2) F 3 s( 4.35%)p14.43( 62.70%)d 7.58( 32.96%) 0.0000 0.0001 0.1081 0.1782 -0.0107 0.7865 0.0005 -0.0914 0.0000 0.0000 -0.5508 0.0000 0.0000 -0.0997 0.1274 44. (0.00015) RY*( 3) F 3 s( 0.00%)p 1.00( 5.22%)d18.17( 94.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 0.2276 0.0000 -0.0054 0.9736 0.0000 0.0000 45. (0.00005) RY*( 4) F 3 s( 0.00%)p 1.00( 94.82%)d 0.05( 5.18%) 46. (0.00003) RY*( 5) F 3 s( 70.72%)p 0.35( 24.56%)d 0.07( 4.72%) 47. (0.00004) RY*( 6) F 3 s( 0.82%)p21.57( 17.70%)d99.29( 81.48%) 48. (0.00002) RY*( 7) F 3 s( 20.03%)p 0.73( 14.64%)d 3.26( 65.33%) 49. (0.00000) RY*( 8) F 3 s( 35.41%)p 1.73( 61.24%)d 0.09( 3.35%) 50. (0.00000) RY*( 9) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(10) F 3 s( 1.11%)p 1.82( 2.01%)d87.47( 96.88%) 52. (0.00075) RY*( 1) F 4 s( 67.59%)p 0.22( 14.79%)d 0.26( 17.62%) 0.0000 0.0022 0.8209 0.0445 0.0066 -0.0243 0.0048 0.3838 0.0000 0.0000 -0.2082 0.0000 0.0000 0.3308 0.1530 53. (0.00029) RY*( 2) F 4 s( 1.95%)p43.25( 84.55%)d 6.90( 13.50%) 0.0000 -0.0022 0.0722 0.1197 -0.0057 0.9020 -0.0058 0.1784 0.0000 0.0000 0.2521 0.0000 0.0000 -0.2355 0.1263 54. (0.00025) RY*( 3) F 4 s( 0.00%)p 1.00( 20.89%)d 3.79( 79.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.4566 0.0000 0.0373 0.8886 0.0000 0.0000 55. (0.00006) RY*( 4) F 4 s( 1.68%)p10.15( 17.06%)d48.33( 81.26%) 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 76.84%)d 0.30( 23.16%) 57. (0.00004) RY*( 6) F 4 s( 10.93%)p 2.01( 21.99%)d 6.14( 67.08%) 58. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 2.33%)d41.90( 97.67%) 59. (0.00001) RY*( 8) F 4 s( 87.89%)p 0.02( 1.45%)d 0.12( 10.66%) 60. (0.00000) RY*( 9) F 4 s( 29.78%)p 1.88( 56.08%)d 0.48( 14.15%) 61. (0.00000) RY*(10) F 4 s( 0.19%)p22.71( 4.28%)d99.99( 95.53%) 62. (0.18550) BD*( 1)Cl 1 - F 2 ( 66.14%) 0.8133*Cl 1 s( 5.63%)p14.44( 81.27%)d 2.33( 13.10%) 0.0000 0.0000 0.2246 0.0762 0.0007 0.0000 -0.8873 0.1441 0.0000 -0.0664 -0.0168 0.0000 0.0000 0.0000 0.0312 0.0000 0.0000 0.3547 0.0654 ( 33.86%) -0.5819* F 2 s( 4.88%)p19.44( 94.95%)d 0.03( 0.16%) 0.0000 0.2210 0.0012 -0.0005 0.9572 0.0049 0.1824 0.0013 0.0000 0.0000 0.0107 0.0000 0.0000 0.0334 -0.0199 63. (0.19771) BD*( 1)Cl 1 - F 3 ( 81.24%) 0.9013*Cl 1 s( 7.06%)p 8.37( 59.10%)d 4.80( 33.84%) 0.0000 0.0000 -0.0696 0.2564 -0.0002 0.0000 0.3179 0.1801 0.0000 -0.6764 -0.0039 0.0000 0.0000 0.0000 0.0504 0.0000 0.0000 0.5421 0.2051 ( 18.76%) -0.4331* F 3 s( 5.86%)p16.05( 94.03%)d 0.02( 0.11%) 0.0000 -0.2419 -0.0089 0.0011 0.2163 -0.0004 0.9452 0.0056 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0281 0.0166 64. (0.17753) BD*( 1)Cl 1 - F 4 ( 79.60%) 0.8922*Cl 1 s( 8.35%)p 7.21( 60.22%)d 3.77( 31.44%) 0.0000 0.0000 0.1107 -0.2669 -0.0004 0.0000 -0.1927 -0.1610 0.0000 -0.7280 0.0955 0.0000 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.5223 -0.2032 ( 20.40%) -0.4516* F 4 s( 9.29%)p 9.75( 90.57%)d 0.02( 0.14%) 0.0000 0.3047 0.0093 -0.0020 -0.0596 0.0008 0.9498 0.0016 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0324 -0.0188 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 90.0 186.5 -- -- -- 90.0 10.8 4.3 2. BD ( 1)Cl 1 - F 3 90.0 90.0 90.0 306.2 143.8 90.0 257.2 12.8 3. BD ( 1)Cl 1 - F 4 90.0 270.0 90.0 60.8 150.8 90.0 93.5 3.5 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 279.7 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 349.8 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 1.7 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 186.5 -- -- -- 90.0 10.8 4.3 63. BD*( 1)Cl 1 - F 3 90.0 90.0 90.0 306.2 143.8 90.0 257.2 12.8 64. BD*( 1)Cl 1 - F 4 90.0 270.0 90.0 60.8 150.8 90.0 93.5 3.5 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 / 30. RY*( 8)Cl 1 2.61 1.21 0.051 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.60 2.89 0.038 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.38 0.59 0.041 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 47.56 0.79 0.178 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 41.24 0.83 0.169 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 3.20 1.06 0.054 2. BD ( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.70 2.22 0.036 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.86 2.74 0.045 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 27.94 0.44 0.100 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 8.87 0.65 0.068 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.89 0.69 0.220 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.43 1.18 0.050 3. BD ( 1)Cl 1 - F 4 / 52. RY*( 1) F 4 0.53 2.34 0.032 3. BD ( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 0.51 2.86 0.035 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 26.22 0.56 0.110 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.86 0.77 0.234 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 5.35 0.81 0.059 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.33 24.74 0.169 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.88 24.71 0.203 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.69 0.84 0.023 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 0.82 1.38 0.032 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 0.98 1.42 0.035 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 1.75 1.17 0.040 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 1.47 1.09 0.036 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 1.62 0.59 0.029 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.47 0.64 0.037 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.17 1.31 0.077 18. LP ( 2) F 3 / 24. RY*( 2)Cl 1 1.79 1.11 0.040 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.65 1.04 0.048 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 5.72 0.35 0.041 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 3.63 0.59 0.042 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.85 1.68 0.034 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 6.41 1.30 0.086 21. LP ( 2) F 4 / 24. RY*( 2)Cl 1 2.84 1.14 0.051 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 1.82 1.05 0.040 22. LP ( 3) F 4 / 25. RY*( 3)Cl 1 1.59 0.96 0.036 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 6.11 0.36 0.043 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.28 0.56 0.033 62. BD*( 1)Cl 1 - F 2 / 25. RY*( 3)Cl 1 1.09 0.61 0.074 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 1.61 0.62 0.093 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 46.05 0.21 0.199 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 28.15 0.25 0.175 63. BD*( 1)Cl 1 - F 3 / 27. RY*( 5)Cl 1 1.09 0.38 0.057 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.36 0.41 0.156 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.01 1.84 0.123 63. BD*( 1)Cl 1 - F 3 / 48. RY*( 7) F 3 0.76 1.83 0.106 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 1.02 1.57 0.113 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.82 2.10 0.118 63. BD*( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 369.91 0.04 0.254 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 8.07 0.37 0.164 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.75 1.52 0.101 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.13 2.05 0.145 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90550 -0.65722 63(g),64(g),62(g),30(g) 57(v) 2. BD ( 1)Cl 1 - F 3 1.85049 -0.51054 64(g),62(g),63(g),30(g) 57(v),52(v) 3. BD ( 1)Cl 1 - F 4 1.86326 -0.63320 63(g),62(g),64(g),30(g) 52(g),57(g) 4. CR ( 1)Cl 1 2.00000 -100.85015 5. CR ( 2)Cl 1 1.99997 -10.56810 6. CR ( 3)Cl 1 1.99998 -7.44573 7. CR ( 4)Cl 1 1.99997 -7.44700 8. CR ( 5)Cl 1 2.00000 -7.42975 9. CR ( 1) F 2 1.99999 -24.63053 10. CR ( 1) F 3 1.99999 -24.55871 64(v) 11. CR ( 1) F 4 1.99999 -24.56991 63(v) 12. LP ( 1)Cl 1 1.99938 -0.44590 13. LP ( 2)Cl 1 1.99922 -0.91021 62(g) 14. LP ( 1) F 2 1.99948 -1.24323 64(v),63(v) 15. LP ( 2) F 2 1.99754 -0.45369 26(v) 16. LP ( 3) F 2 1.97569 -0.45869 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99943 -1.13790 64(v) 18. LP ( 2) F 3 1.99697 -0.38816 24(v) 19. LP ( 3) F 3 1.90626 -0.41758 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99913 -1.16403 63(v),27(v) 21. LP ( 2) F 4 1.99576 -0.42089 24(v) 22. LP ( 3) F 4 1.91729 -0.42724 62(v),63(v),23(v),25(v) 23. RY*( 1)Cl 1 0.01131 0.62708 24. RY*( 2)Cl 1 0.00680 0.72194 25. RY*( 3)Cl 1 0.00679 0.53631 26. RY*( 4)Cl 1 0.00240 0.71622 27. RY*( 5)Cl 1 0.00196 0.51429 28. RY*( 6)Cl 1 0.00037 0.77099 29. RY*( 7)Cl 1 0.00035 0.38901 30. RY*( 8)Cl 1 0.00016 0.54902 31. RY*( 9)Cl 1 0.00000 4.10874 32. RY*( 1) F 2 0.00071 1.52183 33. RY*( 2) F 2 0.00032 1.69297 34. RY*( 3) F 2 0.00023 1.75607 35. RY*( 4) F 2 0.00006 1.72368 36. RY*( 5) F 2 0.00003 1.62832 37. RY*( 6) F 2 0.00003 2.00744 38. RY*( 7) F 2 0.00000 3.42030 39. RY*( 8) F 2 0.00000 1.42096 40. RY*( 9) F 2 0.00000 1.32109 41. RY*( 10) F 2 0.00001 1.82503 42. RY*( 1) F 3 0.00046 1.69407 43. RY*( 2) F 3 0.00019 1.57045 44. RY*( 3) F 3 0.00015 1.81784 45. RY*( 4) F 3 0.00005 1.27785 46. RY*( 5) F 3 0.00003 2.48247 47. RY*( 6) F 3 0.00004 1.97834 48. RY*( 7) F 3 0.00002 1.96084 49. RY*( 8) F 3 0.00000 2.29205 50. RY*( 9) F 3 0.00000 1.85137 51. RY*( 10) F 3 0.00000 1.85569 52. RY*( 1) F 4 0.00075 1.70943 53. RY*( 2) F 4 0.00029 1.44203 54. RY*( 3) F 4 0.00025 1.68596 55. RY*( 4) F 4 0.00006 1.73721 56. RY*( 5) F 4 0.00007 1.40978 57. RY*( 6) F 4 0.00004 2.23094 58. RY*( 7) F 4 0.00001 1.80814 59. RY*( 8) F 4 0.00001 3.63407 60. RY*( 9) F 4 0.00000 1.52088 61. RY*( 10) F 4 0.00000 1.82456 62. BD*( 1)Cl 1 - F 2 0.18550 -0.07164 63(g),64(g),30(g),25(g) 63. BD*( 1)Cl 1 - F 3 0.19771 0.13569 64(g),62(g),30(g),27(g) 47(g),52(v),57(v),48(g) 64. BD*( 1)Cl 1 - F 4 0.17753 0.17691 63(g),62(g),30(g),57(g) 42(v) ------------------------------- Total Lewis 43.40531 ( 98.6484%) Valence non-Lewis 0.56074 ( 1.2744%) Rydberg non-Lewis 0.03396 ( 0.0772%) ------------------------------- 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 -0.030437479 -0.011823654 0.003957021 2 9 0.017927942 -0.029683839 0.007135792 3 9 -0.002226442 0.022923562 -0.005855310 4 9 0.014735978 0.018583930 -0.005237503 ------------------------------------------------------------------- Cartesian Forces: Max 0.030437479 RMS 0.017053915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032125530 RMS 0.021370953 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 0.31381 R2 0.00000 0.26557 R3 0.00000 0.00000 0.39188 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 0.00712 A4 0.00000 0.00712 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00560 0.08808 0.25000 0.26557 0.31381 Eigenvalues --- 0.39188 RFO step: Lambda=-1.28012279D-02 EMin= 5.60489559D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12328826 RMS(Int)= 0.00472573 Iteration 2 RMS(Cart)= 0.00389158 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28992 -0.03082 0.00000 -0.09436 -0.09436 3.19556 R2 3.39106 -0.02079 0.00000 -0.07468 -0.07468 3.31638 R3 3.16372 0.02359 0.00000 0.05830 0.05830 3.22202 A1 1.68380 -0.03213 0.00000 -0.14337 -0.14337 1.54042 A2 1.45780 0.02521 0.00000 0.07478 0.07478 1.53258 A3 3.14159 -0.00692 0.00000 -0.06859 -0.06859 3.07300 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032126 0.000450 NO RMS Force 0.021371 0.000300 NO Maximum Displacement 0.246388 0.001800 NO RMS Displacement 0.122808 0.001200 NO Predicted change in Energy=-6.712528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.231823 -0.891630 -0.002229 2 9 0 -2.755708 -0.172231 -0.142853 3 9 0 -2.038563 -2.394674 0.409951 4 9 0 -0.553609 0.617990 -0.412295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.691016 0.000000 3 F 1.754953 2.399821 0.000000 4 F 1.705017 2.355056 3.457936 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 0.370260 0.000000 2 9 0 0.047056 -1.320101 0.000000 3 9 0 -1.751981 0.268171 0.000000 4 9 0 1.704925 0.352549 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1472978 4.4485843 3.2561257 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 189.9566855194 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= 9.73D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1styearlab\ClF3\AthinaMasoura2_am12618_PHunt_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710032 0.000000 0.000000 -0.704169 Ang= -89.52 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=3341861. 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) = -759.464049563 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.018716985 -0.009379337 0.002977967 2 9 0.015357488 -0.008605569 0.001767342 3 9 0.001852439 0.009943119 -0.002623342 4 9 0.001507058 0.008041787 -0.002121967 ------------------------------------------------------------------- Cartesian Forces: Max 0.018716985 RMS 0.008854476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017647635 RMS 0.008154412 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= -8.75D-03 DEPred=-6.71D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6226D-01 Trust test= 1.30D+00 RLast= 2.21D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26128 R2 -0.03225 0.24638 R3 0.03284 0.01857 0.37551 A1 -0.04669 -0.02517 0.02004 0.22861 A2 0.00712 -0.00101 0.00964 -0.02465 0.29678 A3 0.00094 0.00095 -0.00157 0.00299 -0.00345 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 0.00733 A4 0.00000 0.00712 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.07837 0.20128 0.27663 0.31292 Eigenvalues --- 0.38526 RFO step: Lambda=-1.33508940D-03 EMin= 5.43499998D-03 Quartic linear search produced a step of 0.31502. Iteration 1 RMS(Cart)= 0.06049858 RMS(Int)= 0.00108067 Iteration 2 RMS(Cart)= 0.00108164 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.70D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19556 -0.01765 -0.02973 -0.04692 -0.07664 3.11891 R2 3.31638 -0.00998 -0.02353 -0.02693 -0.05045 3.26593 R3 3.22202 0.00823 0.01836 0.01198 0.03035 3.25236 A1 1.54042 -0.00475 -0.04517 -0.00082 -0.04598 1.49444 A2 1.53258 -0.00072 0.02356 -0.04598 -0.02242 1.51016 A3 3.07300 -0.00548 -0.02161 -0.04679 -0.06840 3.00460 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017648 0.000450 NO RMS Force 0.008154 0.000300 NO Maximum Displacement 0.086349 0.001800 NO RMS Displacement 0.060357 0.001200 NO Predicted change in Energy=-1.613829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.217987 -0.906911 0.001308 2 9 0 -2.710014 -0.214279 -0.133347 3 9 0 -2.072210 -2.355223 0.400758 4 9 0 -0.579492 0.635867 -0.416145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.650458 0.000000 3 F 1.728255 2.296889 0.000000 4 F 1.721077 2.311243 3.441243 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 0.385895 0.000000 2 9 0 0.004641 -1.264557 0.000000 3 9 0 -1.722841 0.249215 0.000000 4 9 0 1.718201 0.286429 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1920704 4.4924876 3.3512408 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 192.6083920074 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= 9.94D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1styearlab\ClF3\AthinaMasoura2_am12618_PHunt_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000000 0.000000 0.009024 Ang= 1.03 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=3341861. 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) = -759.465126462 A.U. after 13 cycles NFock= 13 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 -0.004099519 -0.002079644 0.000658794 2 9 -0.001171290 0.002376330 -0.000579082 3 9 0.002718467 -0.001958137 0.000425165 4 9 0.002552341 0.001661450 -0.000504877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099519 RMS 0.002038261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005523618 RMS 0.002982060 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= -1.08D-03 DEPred=-1.61D-03 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8694D-01 Trust test= 6.67D-01 RLast= 1.29D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26828 R2 -0.03006 0.24651 R3 0.04798 0.02822 0.35977 A1 -0.02564 -0.01501 0.02417 0.24971 A2 -0.01899 -0.01481 0.01698 -0.03931 0.29736 A3 0.05508 0.03106 -0.01967 0.04443 -0.01935 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 0.04396 A4 0.00000 0.00712 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.11309 0.21484 0.28518 0.31567 Eigenvalues --- 0.38271 RFO step: Lambda=-2.43721817D-04 EMin= 5.36636551D-03 Quartic linear search produced a step of -0.18934. Iteration 1 RMS(Cart)= 0.02401192 RMS(Int)= 0.00034230 Iteration 2 RMS(Cart)= 0.00034106 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11891 0.00210 0.01451 -0.01455 -0.00004 3.11888 R2 3.26593 0.00040 0.00955 -0.01246 -0.00290 3.26302 R3 3.25236 0.00256 -0.00575 0.01327 0.00753 3.25989 A1 1.49444 0.00543 0.00871 0.01735 0.02606 1.52050 A2 1.51016 0.00009 0.00424 0.01051 0.01475 1.52491 A3 3.00460 0.00552 0.01295 0.02786 0.04081 3.04541 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005524 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.032473 0.001800 NO RMS Displacement 0.024000 0.001200 NO Predicted change in Energy=-2.028830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.235171 -0.902232 0.000609 2 9 0 -2.723943 -0.203029 -0.135840 3 9 0 -2.056210 -2.366912 0.403303 4 9 0 -0.564379 0.631628 -0.415498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.650438 0.000000 3 F 1.726717 2.327859 0.000000 4 F 1.725060 2.332077 3.447787 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 0.371533 0.000000 2 9 0 0.001171 -1.278905 0.000000 3 9 0 -1.724472 0.283493 0.000000 4 9 0 1.723300 0.293626 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9375009 4.4755696 3.3252427 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 192.1044895562 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= 9.79D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1styearlab\ClF3\AthinaMasoura2_am12618_PHunt_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003273 Ang= 0.38 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=3341861. 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) = -759.465307322 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 0.000559675 -0.001259500 0.000308738 2 9 -0.000225148 0.000588376 -0.000145304 3 9 -0.000456536 -0.000753292 0.000208124 4 9 0.000122008 0.001424417 -0.000371558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424417 RMS 0.000671688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001403629 RMS 0.000742774 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= -1.81D-04 DEPred=-2.03D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 8.4853D-01 1.5376D-01 Trust test= 8.91D-01 RLast= 5.13D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26772 R2 -0.02752 0.25324 R3 0.04853 0.02913 0.32938 A1 -0.01977 -0.00746 -0.04022 0.16223 A2 -0.02894 -0.01569 -0.01397 -0.10588 0.23424 A3 0.05259 0.01059 0.00040 0.06398 0.01036 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 0.10455 A4 0.00000 0.00712 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.13915 0.21222 0.28603 0.30565 Eigenvalues --- 0.36145 RFO step: Lambda=-1.44834943D-05 EMin= 5.39922054D-03 Quartic linear search produced a step of -0.04401. Iteration 1 RMS(Cart)= 0.00319040 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.43D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11888 0.00046 0.00000 0.00171 0.00171 3.12059 R2 3.26302 0.00090 0.00013 0.00312 0.00325 3.26627 R3 3.25989 0.00140 -0.00033 0.00395 0.00362 3.26351 A1 1.52050 0.00044 -0.00115 0.00183 0.00068 1.52118 A2 1.52491 -0.00097 -0.00065 -0.00365 -0.00430 1.52061 A3 3.04541 -0.00053 -0.00180 -0.00182 -0.00362 3.04179 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.003715 0.001800 NO RMS Displacement 0.003193 0.001200 NO Predicted change in Energy=-7.566610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.233865 -0.903704 0.000950 2 9 0 -2.722117 -0.201422 -0.136309 3 9 0 -2.057536 -2.368878 0.403850 4 9 0 -0.566185 0.633459 -0.415917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651342 0.000000 3 F 1.728438 2.330515 0.000000 4 F 1.726975 2.328787 3.451111 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 0.373030 0.000000 2 9 0 0.001367 -1.278312 0.000000 3 9 0 -1.726239 0.285876 0.000000 4 9 0 1.724872 0.287824 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9464422 4.4669596 3.3210762 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 191.9719179985 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= 9.84D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1styearlab\ClF3\AthinaMasoura2_am12618_PHunt_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000862 Ang= 0.10 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=3341861. 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) = -759.465315938 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000105531 -0.000458440 0.000121549 2 9 -0.000078987 -0.000054985 0.000016546 3 9 -0.000079823 -0.000029015 0.000009863 4 9 0.000264341 0.000542441 -0.000147958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542441 RMS 0.000230748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620729 RMS 0.000231604 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= -8.62D-06 DEPred=-7.57D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-03 DXNew= 8.4853D-01 2.2969D-02 Trust test= 1.14D+00 RLast= 7.66D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26599 R2 -0.02917 0.25242 R3 0.02963 -0.00226 0.23519 A1 0.00853 0.02847 -0.03677 0.21648 A2 -0.01534 -0.00412 0.01554 -0.14197 0.19851 A3 0.03340 -0.01106 0.00543 0.04065 0.04209 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 0.10738 A4 0.00000 0.00712 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.00540 0.14188 0.20210 0.24286 0.29960 Eigenvalues --- 0.36521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.47104103D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15520 -0.15520 Iteration 1 RMS(Cart)= 0.00087795 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.71D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12059 0.00005 0.00027 -0.00031 -0.00005 3.12054 R2 3.26627 0.00006 0.00050 -0.00020 0.00030 3.26657 R3 3.26351 0.00062 0.00056 0.00204 0.00260 3.26611 A1 1.52118 -0.00015 0.00011 -0.00038 -0.00027 1.52091 A2 1.52061 0.00012 -0.00067 0.00080 0.00013 1.52074 A3 3.04179 -0.00003 -0.00056 0.00042 -0.00014 3.04165 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.001739 0.001800 YES RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-8.459818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.233918 -0.903976 0.001022 2 9 0 -2.722203 -0.201819 -0.136204 3 9 0 -2.057956 -2.369130 0.403927 4 9 0 -0.565626 0.634379 -0.416172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651317 0.000000 3 F 1.728597 2.330280 0.000000 4 F 1.728352 2.329900 3.452633 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 0.373091 0.000000 2 9 0 0.000235 -1.278226 0.000000 3 9 0 -1.726434 0.286644 0.000000 4 9 0 1.726199 0.286856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9480274 4.4630243 3.3190046 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 191.9186229658 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: "H:\1styearlab\ClF3\AthinaMasoura2_am12618_PHunt_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 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=3341861. 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) = -759.465316880 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 -0.000017462 -0.000070762 0.000018796 2 9 -0.000023921 -0.000012727 0.000003997 3 9 0.000002410 0.000023514 -0.000006145 4 9 0.000038973 0.000059974 -0.000016648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070762 RMS 0.000032152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072468 RMS 0.000032505 Search for a local minimum. Step number 6 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 6 DE= -9.42D-07 DEPred=-8.46D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.64D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26522 R2 -0.02933 0.25582 R3 0.02368 0.00579 0.20814 A1 0.01134 0.02898 -0.01716 0.20872 A2 -0.01403 -0.00132 0.01012 -0.13413 0.19190 A3 0.03160 -0.01326 -0.00285 0.04325 0.04035 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 0.10570 A4 0.00000 0.00712 D1 0.00000 0.00000 0.00230 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00540 0.14111 0.19238 0.23972 0.29512 Eigenvalues --- 0.34356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.65432394D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15975 -0.18177 0.02202 Iteration 1 RMS(Cart)= 0.00014205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.38D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12054 0.00002 -0.00005 0.00007 0.00003 3.12056 R2 3.26657 -0.00002 -0.00002 -0.00006 -0.00009 3.26649 R3 3.26611 0.00007 0.00034 0.00000 0.00034 3.26645 A1 1.52091 -0.00003 -0.00006 -0.00002 -0.00007 1.52083 A2 1.52074 0.00004 0.00012 -0.00001 0.00010 1.52084 A3 3.04165 0.00000 0.00006 -0.00003 0.00003 3.04167 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.646879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6513 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7286 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7284 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.1416 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1319 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.2735 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.233918 -0.903976 0.001022 2 9 0 -2.722203 -0.201819 -0.136204 3 9 0 -2.057956 -2.369130 0.403927 4 9 0 -0.565626 0.634379 -0.416172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651317 0.000000 3 F 1.728597 2.330280 0.000000 4 F 1.728352 2.329900 3.452633 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 0.373091 0.000000 2 9 0 0.000235 -1.278226 0.000000 3 9 0 -1.726434 0.286644 0.000000 4 9 0 1.726199 0.286856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9480274 4.4630243 3.3190046 ********************************************************************** 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 -- -101.79317 -24.77822 -24.69692 -24.69685 -9.68446 Alpha occ. eigenvalues -- -7.45029 -7.44826 -7.43166 -1.28165 -1.17371 Alpha occ. eigenvalues -- -1.17143 -0.89007 -0.59476 -0.58891 -0.53821 Alpha occ. eigenvalues -- -0.47545 -0.43668 -0.41264 -0.40894 -0.39201 Alpha occ. eigenvalues -- -0.37435 -0.33455 Alpha virt. eigenvalues -- -0.15079 -0.05190 0.28392 0.34770 0.38096 Alpha virt. eigenvalues -- 0.39096 0.59822 0.64045 0.65987 0.77367 Alpha virt. eigenvalues -- 0.80453 1.06259 1.12233 1.12576 1.16592 Alpha virt. eigenvalues -- 1.20775 1.23711 1.24930 1.25827 1.36171 Alpha virt. eigenvalues -- 1.47530 1.54907 1.78127 1.78297 1.78350 Alpha virt. eigenvalues -- 1.81984 1.82406 1.84523 1.84901 1.87466 Alpha virt. eigenvalues -- 1.89369 1.92740 1.94232 1.94987 1.99867 Alpha virt. eigenvalues -- 2.21577 2.32060 2.60853 3.64121 3.80995 Alpha virt. eigenvalues -- 4.20975 4.30374 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79317 -24.77822 -24.69692 -24.69685 -9.68446 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 -0.00055 -0.00054 0.06931 7 3PX 0.00000 0.00000 0.00014 -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 -0.00042 -0.00041 -0.01071 11 4PX 0.00000 0.00000 -0.00105 0.00108 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 0.00059 0.00057 -0.01404 15 5YY 0.00758 0.00067 0.00018 0.00018 -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 0.99303 0.00001 0.00001 -0.00009 21 2S 0.00008 0.01957 0.00011 0.00011 -0.00021 22 2PX 0.00000 0.00000 0.00003 -0.00003 0.00000 23 2PY 0.00004 0.00062 0.00002 0.00002 0.00009 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00006 0.01507 -0.00022 -0.00022 0.00124 26 3PX 0.00000 0.00000 -0.00004 0.00004 0.00000 27 3PY 0.00004 -0.00008 -0.00005 -0.00005 -0.00139 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00005 -0.00798 0.00000 0.00000 -0.00004 30 4YY -0.00007 -0.00816 0.00005 0.00005 -0.00136 31 4ZZ 0.00005 -0.00799 0.00011 0.00011 -0.00004 32 4XY 0.00000 0.00000 -0.00006 0.00007 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.00001 0.01370 0.99289 -0.00008 36 2S 0.00008 0.00006 0.00070 0.01932 -0.00014 37 2PX 0.00005 0.00002 0.00007 0.00042 0.00011 38 2PY 0.00000 -0.00003 0.00001 0.00002 0.00002 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00013 -0.00006 -0.00121 0.01588 0.00117 41 3PX 0.00005 -0.00002 -0.00029 0.00021 -0.00110 42 3PY 0.00000 0.00011 -0.00004 0.00001 -0.00010 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00001 0.00001 0.00012 -0.00823 -0.00126 45 4YY 0.00006 -0.00002 0.00022 -0.00818 -0.00001 46 4ZZ 0.00006 0.00007 0.00022 -0.00818 -0.00001 47 4XY -0.00001 0.00009 -0.00002 0.00000 -0.00006 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 0.99289 -0.01355 -0.00008 51 2S 0.00008 0.00006 0.01934 0.00017 -0.00014 52 2PX -0.00005 -0.00002 -0.00042 -0.00006 -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 -0.00005 0.01584 -0.00165 0.00117 56 3PX -0.00004 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 -0.00822 0.00035 -0.00126 60 4YY 0.00006 -0.00002 -0.00817 0.00044 -0.00001 61 4ZZ 0.00006 0.00007 -0.00817 0.00044 -0.00001 62 4XY 0.00001 -0.00009 0.00000 0.00002 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 -7.44826 -7.43166 -1.28165 -1.17371 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03203 0.01997 2 2S 0.00000 0.01264 0.00000 -0.14084 -0.08826 3 2PX 0.99067 -0.00011 0.00000 -0.00003 -0.00148 4 2PY 0.00011 0.99077 0.00000 0.04752 -0.02037 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28354 0.18006 7 3PX 0.03012 0.00000 0.00000 0.00007 0.00326 8 3PY 0.00000 0.02955 0.00000 -0.10308 0.04285 9 3PZ 0.00000 0.00000 0.02632 0.00000 0.00000 10 4S 0.00000 -0.00208 0.00000 0.04022 0.04222 11 4PX -0.00622 0.00000 0.00000 0.00000 0.00009 12 4PY 0.00000 -0.00629 0.00000 0.00737 0.00252 13 4PZ 0.00000 0.00000 -0.00687 0.00000 0.00000 14 5XX 0.00000 0.00076 0.00000 -0.00161 0.03631 15 5YY 0.00000 -0.00271 0.00000 0.02139 -0.02846 16 5ZZ 0.00000 0.00086 0.00000 -0.02118 -0.01103 17 5XY -0.00096 0.00000 0.00000 -0.00001 -0.00013 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 0.00000 -0.00009 0.00000 -0.19291 0.10895 21 2S 0.00000 -0.00126 0.00000 0.43076 -0.24597 22 2PX -0.00005 0.00000 0.00000 -0.00001 0.00029 23 2PY 0.00000 -0.00041 0.00000 0.08266 -0.01370 24 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 3S 0.00000 0.00268 0.00000 0.41128 -0.24599 26 3PX 0.00013 0.00000 0.00000 0.00000 0.00022 27 3PY 0.00000 0.00405 0.00000 0.05663 -0.01544 28 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 29 4XX 0.00000 -0.00114 0.00000 0.00402 -0.00134 30 4YY 0.00000 0.00195 0.00000 0.03155 -0.01274 31 4ZZ 0.00000 -0.00114 0.00000 0.00360 -0.00299 32 4XY -0.00065 0.00000 0.00000 0.00000 0.00005 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 35 3 F 1S -0.00001 -0.00001 0.00000 -0.05195 -0.13790 36 2S -0.00068 -0.00005 0.00000 0.11419 0.30449 37 2PX -0.00038 0.00003 0.00000 0.02924 0.04088 38 2PY 0.00001 -0.00004 0.00000 -0.00340 0.00498 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S 0.00064 0.00030 0.00000 0.10758 0.30479 41 3PX 0.00294 0.00011 0.00000 0.01871 0.03122 42 3PY 0.00008 0.00025 0.00000 -0.00317 0.00377 43 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 44 4XX 0.00188 0.00004 0.00000 0.00932 0.01721 45 4YY -0.00073 -0.00009 0.00000 0.00184 0.00260 46 4ZZ -0.00073 0.00002 0.00000 0.00100 0.00223 47 4XY 0.00011 -0.00044 0.00000 -0.00068 0.00086 48 4XZ 0.00000 0.00000 -0.00037 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4 F 1S 0.00001 -0.00001 0.00000 -0.05206 -0.14528 51 2S 0.00068 -0.00005 0.00000 0.11442 0.32064 52 2PX -0.00038 -0.00003 0.00000 -0.02929 -0.04297 53 2PY -0.00001 -0.00004 0.00000 -0.00340 0.00506 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S -0.00065 0.00030 0.00000 0.10780 0.32141 56 3PX 0.00294 -0.00011 0.00000 -0.01874 -0.03287 57 3PY -0.00008 0.00025 0.00000 -0.00318 0.00384 58 3PZ 0.00000 0.00000 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0.97705 26 3PX 0.74196 27 3PY 0.52101 28 3PZ 0.75043 29 4XX 0.00574 30 4YY 0.04390 31 4ZZ 0.00527 32 4XY 0.00401 33 4XZ 0.00013 34 4YZ 0.00429 35 3 F 1S 1.99332 36 2S 0.95162 37 2PX 0.89397 38 2PY 1.15605 39 2PZ 1.20619 40 3S 1.00763 41 3PX 0.60482 42 3PY 0.75824 43 3PZ 0.77658 44 4XX 0.03398 45 4YY 0.00392 46 4ZZ 0.00225 47 4XY 0.00278 48 4XZ 0.00289 49 4YZ 0.00006 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 0.89398 53 2PY 1.15606 54 2PZ 1.20620 55 3S 1.00759 56 3PX 0.60476 57 3PY 0.75823 58 3PZ 0.77656 59 4XX 0.03400 60 4YY 0.00393 61 4ZZ 0.00225 62 4XY 0.00279 63 4XZ 0.00289 64 4YZ 0.00006 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778217 0.095270 0.039257 0.039189 2 F 0.095270 9.205374 -0.020533 -0.020555 3 F 0.039257 -0.020533 9.374450 0.001113 4 F 0.039189 -0.020555 0.001113 9.374477 Mulliken charges: 1 1 Cl 1.048067 2 F -0.259556 3 F -0.394286 4 F -0.394224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048067 2 F -0.259556 3 F -0.394286 4 F -0.394224 Electronic spatial extent (au): = 318.8489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 0.8387 Z= 0.0000 Tot= 0.8387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8556 YY= -24.7911 ZZ= -25.4525 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4892 YY= 2.5752 ZZ= 1.9139 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0059 YYY= -1.7169 ZZZ= 0.0000 XYY= 0.0003 XXY= -2.7198 XXZ= 0.0000 XZZ= 0.0005 YZZ= -1.2128 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.8077 YYYY= -72.1703 ZZZZ= -18.4463 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7693 XXZZ= -34.8095 YYZZ= -15.9415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919186229658D+02 E-N=-2.190461006199D+03 KE= 7.561129293784D+02 Symmetry A' KE= 6.901372102307D+02 Symmetry A" KE= 6.597571914768D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793168 136.910369 2 O -24.778215 37.085291 3 O -24.696922 37.084154 4 O -24.696851 37.084042 5 O -9.684460 21.571918 6 O -7.450286 20.540495 7 O -7.448257 20.546517 8 O -7.431659 20.575533 9 O -1.281654 3.488744 10 O -1.173706 3.849104 11 O -1.171431 3.746236 12 O -0.890067 4.003886 13 O -0.594765 2.996218 14 O -0.588914 3.013233 15 O -0.538208 2.574011 16 O -0.475453 3.096257 17 O -0.436675 3.207403 18 O -0.412644 3.174893 19 O -0.408939 3.145149 20 O -0.392011 3.394036 21 O -0.374352 3.483213 22 O -0.334552 3.485764 23 V -0.150791 3.927717 24 V -0.051900 4.419371 25 V 0.283922 1.864844 26 V 0.347701 2.483299 27 V 0.380965 2.431836 28 V 0.390957 2.033691 29 V 0.598222 3.038990 30 V 0.640449 2.837385 31 V 0.659866 2.820060 32 V 0.773675 2.855984 33 V 0.804531 3.278655 34 V 1.062588 3.377399 35 V 1.122332 4.019839 36 V 1.125760 4.183121 37 V 1.165917 3.788234 38 V 1.207753 4.415769 39 V 1.237109 4.401094 40 V 1.249304 4.362367 41 V 1.258270 4.580027 42 V 1.361706 4.415448 43 V 1.475302 3.217142 44 V 1.549073 3.280790 45 V 1.781268 2.794301 46 V 1.782973 2.995884 47 V 1.783497 2.900347 48 V 1.819837 2.905022 49 V 1.824064 3.355718 50 V 1.845229 2.816947 51 V 1.849007 2.821606 52 V 1.874663 2.916888 53 V 1.893687 3.110096 54 V 1.927404 3.159394 55 V 1.942323 3.116655 56 V 1.949866 3.246514 57 V 1.998666 3.365458 58 V 2.215767 5.166010 59 V 2.320603 5.616972 60 V 2.608526 5.197020 61 V 3.641211 10.744442 62 V 3.809950 11.115976 63 V 4.209747 12.140280 64 V 4.303738 14.258214 Total kinetic energy from orbitals= 7.561129293784D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75479 2 Cl 1 S Cor( 2S) 1.99998 -10.65412 3 Cl 1 S Val( 3S) 1.89521 -0.93768 4 Cl 1 S Ryd( 4S) 0.01299 0.38907 5 Cl 1 S Ryd( 5S) 0.00001 4.15163 6 Cl 1 px Cor( 2p) 1.99998 -7.44714 7 Cl 1 px Val( 3p) 0.84453 -0.34290 8 Cl 1 px Ryd( 4p) 0.00510 0.50421 9 Cl 1 py Cor( 2p) 1.99998 -7.44580 10 Cl 1 py Val( 3p) 0.95300 -0.38549 11 Cl 1 py Ryd( 4p) 0.00756 0.41605 12 Cl 1 pz Cor( 2p) 2.00000 -7.43017 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 0.71652 16 Cl 1 dxz Ryd( 3d) 0.00687 0.72590 17 Cl 1 dyz Ryd( 3d) 0.00397 0.71785 18 Cl 1 dx2y2 Ryd( 3d) 0.02710 0.85358 19 Cl 1 dz2 Ryd( 3d) 0.00802 0.78725 20 F 2 S Cor( 1S) 1.99998 -24.62897 21 F 2 S Val( 2S) 1.95237 -1.31289 22 F 2 S Ryd( 3S) 0.00024 1.66267 23 F 2 S Ryd( 4S) 0.00001 3.43070 24 F 2 px Val( 2p) 1.97084 -0.46358 25 F 2 px Ryd( 3p) 0.00063 1.25208 26 F 2 py Val( 2p) 1.39078 -0.46679 27 F 2 py Ryd( 3p) 0.00012 1.56710 28 F 2 pz Val( 2p) 1.99488 -0.46607 29 F 2 pz Ryd( 3p) 0.00005 1.19197 30 F 2 dxy Ryd( 3d) 0.00174 1.84440 31 F 2 dxz Ryd( 3d) 0.00003 1.78856 32 F 2 dyz Ryd( 3d) 0.00161 1.82727 33 F 2 dx2y2 Ryd( 3d) 0.00200 2.07683 34 F 2 dz2 Ryd( 3d) 0.00058 1.90483 35 F 3 S Cor( 1S) 1.99999 -24.56092 36 F 3 S Val( 2S) 1.96192 -1.23782 37 F 3 S Ryd( 3S) 0.00059 1.58178 38 F 3 S Ryd( 4S) 0.00002 3.65355 39 F 3 px Val( 2p) 1.55657 -0.39977 40 F 3 px Ryd( 3p) 0.00018 1.61184 41 F 3 py Val( 2p) 1.93514 -0.39796 42 F 3 py Ryd( 3p) 0.00018 1.25884 43 F 3 pz Val( 2p) 1.99537 -0.39929 44 F 3 pz Ryd( 3p) 0.00009 1.23003 45 F 3 dxy Ryd( 3d) 0.00123 1.87285 46 F 3 dxz Ryd( 3d) 0.00113 1.86350 47 F 3 dyz Ryd( 3d) 0.00001 1.84076 48 F 3 dx2y2 Ryd( 3d) 0.00151 2.06183 49 F 3 dz2 Ryd( 3d) 0.00049 1.92521 50 F 4 S Cor( 1S) 1.99999 -24.56095 51 F 4 S Val( 2S) 1.96188 -1.23791 52 F 4 S Ryd( 3S) 0.00059 1.58193 53 F 4 S Ryd( 4S) 0.00002 3.65366 54 F 4 px Val( 2p) 1.55657 -0.39987 55 F 4 px Ryd( 3p) 0.00018 1.61193 56 F 4 py Val( 2p) 1.93513 -0.39804 57 F 4 py Ryd( 3p) 0.00018 1.25885 58 F 4 pz Val( 2p) 1.99537 -0.39937 59 F 4 pz Ryd( 3p) 0.00009 1.23000 60 F 4 dxy Ryd( 3d) 0.00124 1.87283 61 F 4 dxz Ryd( 3d) 0.00113 1.86348 62 F 4 dyz Ryd( 3d) 0.00001 1.84069 63 F 4 dx2y2 Ryd( 3d) 0.00151 2.06198 64 F 4 dz2 Ryd( 3d) 0.00049 1.92523 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22467 9.99993 5.68969 0.08571 15.77533 F 2 -0.31586 1.99998 7.30886 0.00701 9.31586 F 3 -0.45442 1.99999 7.44900 0.00544 9.45442 F 4 -0.45438 1.99999 7.44895 0.00544 9.45438 ======================================================================= * Total * 0.00000 15.99990 27.89650 0.10360 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89650 ( 99.6303% of 28) Natural Minimal Basis 43.89640 ( 99.7645% of 44) Natural Rydberg Basis 0.10360 ( 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( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) 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 43.45075 0.54925 8 3 0 11 2 3 0.14 2(2) 1.90 43.45075 0.54925 8 3 0 11 2 3 0.14 3(1) 1.80 43.45075 0.54925 8 3 0 11 0 3 0.14 4(2) 1.80 43.45075 0.54925 8 3 0 11 0 3 0.14 5(1) 1.70 43.45075 0.54925 8 3 0 11 0 3 0.14 6(2) 1.70 43.45075 0.54925 8 3 0 11 0 3 0.14 7(1) 1.60 43.45075 0.54925 8 3 0 11 0 3 0.14 8(2) 1.60 43.45075 0.54925 8 3 0 11 0 3 0.14 9(1) 1.50 42.87271 1.12729 8 1 0 13 0 2 0.65 10(2) 1.50 42.87271 1.12729 8 1 0 13 0 2 0.65 11(1) 1.90 43.45075 0.54925 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 27.45085 ( 98.039% of 28) ================== ============================ Total Lewis 43.45075 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51262 ( 1.165% of 44) Rydberg non-Lewis 0.03663 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54925 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90750) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.21( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 0.0001 0.0000 0.0000 -0.8682 0.1635 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.3834 0.0533 ( 68.08%) 0.8251* F 2 s( 7.14%)p12.97( 92.67%)d 0.03( 0.19%) 0.0000 0.2673 0.0016 -0.0017 -0.0002 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 2. (1.85715) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2388 0.0018 0.0000 -0.7052 0.0478 0.0000 -0.2661 -0.1726 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.5432 -0.1908 ( 79.99%) 0.8944* F 3 s( 7.52%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9603 0.0036 -0.0352 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 3. (1.85716) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1047 0.2389 -0.0018 0.0000 -0.7053 0.0480 0.0000 0.2659 0.1726 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 79.99%) 0.8944* F 4 s( 7.53%)p12.26( 92.34%)d 0.02( 0.13%) 0.0000 -0.2743 -0.0089 0.0014 0.9603 0.0036 0.0352 -0.0016 0.0000 0.0000 -0.0007 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. (1.99998) 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. (1.99930) 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( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 -0.0001 0.0000 0.0000 0.2989 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0169 14. (1.99938) LP ( 1) F 2 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 -0.2676 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 15. (1.99621) LP ( 2) F 2 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 16. (1.97236) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0001 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 17. (1.99937) LP ( 1) F 3 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2766 0.0037 -0.1381 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99633) LP ( 2) F 3 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 0.0011 0.0000 0.0000 19. (1.93558) LP ( 3) F 3 s( 2.03%)p48.18( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 -0.0043 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 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 0.2767 -0.0037 -0.1380 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. (1.93558) LP ( 3) F 4 s( 2.03%)p48.26( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 0.0044 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.58%)d62.12( 98.42%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0346 0.1210 0.0000 -0.0001 -0.0004 0.0000 0.0000 0.0000 0.9920 0.0000 0.0000 -0.0001 0.0002 24. (0.00813) RY*( 2)Cl 1 s( 21.51%)p 2.30( 49.37%)d 1.35( 29.12%) 0.0000 0.0000 0.0331 0.4626 0.0010 0.0000 0.0000 0.0001 0.0000 -0.1104 -0.6939 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.1081 0.5287 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 -0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0944 0.0000 0.0001 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0641 0.9903 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.1230 0.0000 0.0000 0.0002 -0.0003 28. (0.00045) RY*( 6)Cl 1 s( 17.46%)p 0.79( 13.85%)d 3.93( 68.69%) 0.0000 0.0000 0.0092 0.4064 0.0967 0.0000 0.0000 -0.0002 0.0000 0.0035 -0.3722 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.2206 -0.7989 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 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 0.0002 -0.0941 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.14%)p 0.59( 29.64%)d 0.40( 20.21%) 0.0000 0.0000 0.0094 0.7047 0.0683 0.0000 0.0000 -0.0002 0.0000 -0.0552 0.5416 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.4495 -0.0098 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.02%)d 0.28( 21.98%) 0.0000 0.0000 0.0005 0.0000 -0.0115 0.8832 0.0000 0.0003 0.0000 0.0000 0.4689 0.0000 0.0000 -0.0001 0.0001 33. (0.00034) RY*( 2) F 2 s( 66.58%)p 0.41( 27.25%)d 0.09( 6.17%) 0.0000 -0.0013 0.8149 0.0420 0.0000 -0.0005 -0.0018 0.5220 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.1256 0.2144 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.53%)d 6.39( 86.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3670 0.0000 -0.0002 0.9299 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.06%)d 3.53( 77.94%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.63%)p 0.16( 0.90%)d16.59( 93.47%) 38. (0.00002) RY*( 7) F 2 s( 10.99%)p 1.26( 13.86%)d 6.84( 75.15%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 86.54%)d 0.16( 13.46%) 40. (0.00000) RY*( 9) F 2 s( 85.39%)p 0.00( 0.38%)d 0.17( 14.23%) 41. (0.00000) RY*(10) F 2 s( 31.42%)p 1.84( 57.78%)d 0.34( 10.80%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 0.0023 0.3931 0.0071 -0.0900 0.0000 0.0000 -0.2762 0.0000 0.0000 -0.2785 0.1254 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.41( 79.51%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 -0.0045 0.2109 -0.0068 0.8663 0.0000 0.0000 0.3589 0.0000 0.0000 0.1297 0.1354 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.9220 0.0861 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 46. (0.00004) RY*( 5) F 3 s( 8.93%)p 4.01( 35.84%)d 6.18( 55.23%) 47. (0.00004) RY*( 6) F 3 s( 7.28%)p 1.03( 7.49%)d11.71( 85.23%) 48. (0.00002) RY*( 7) F 3 s( 66.05%)p 0.05( 3.34%)d 0.46( 30.61%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.61%)d61.01( 98.39%) 50. (0.00000) RY*( 9) F 3 s( 42.92%)p 1.25( 53.46%)d 0.08( 3.62%) 51. (0.00000) RY*(10) F 3 s( 3.95%)p 1.08( 4.28%)d23.23( 91.77%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.26%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 -0.0023 -0.3931 0.0071 -0.0898 0.0000 0.0000 0.2760 0.0000 0.0000 -0.2787 0.1255 53. (0.00021) RY*( 2) F 4 s( 4.09%)p19.44( 79.53%)d 4.00( 16.38%) 0.0000 -0.0017 0.1340 0.1515 0.0045 -0.2110 -0.0068 0.8664 0.0000 0.0000 -0.3586 0.0000 0.0000 0.1301 0.1353 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.28%)d 6.00( 85.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3773 0.0000 0.9218 -0.0860 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.15%)d 0.19( 15.85%) 56. (0.00004) RY*( 5) F 4 s( 8.88%)p 4.03( 35.82%)d 6.23( 55.30%) 57. (0.00004) RY*( 6) F 4 s( 7.27%)p 1.03( 7.49%)d11.72( 85.24%) 58. (0.00002) RY*( 7) F 4 s( 66.10%)p 0.05( 3.36%)d 0.46( 30.55%) 59. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 1.62%)d60.86( 98.38%) 60. (0.00000) RY*( 9) F 4 s( 42.93%)p 1.25( 53.44%)d 0.08( 3.63%) 61. (0.00000) RY*(10) F 4 s( 3.96%)p 1.08( 4.28%)d23.18( 91.76%) 62. (0.14924) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.21( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 0.0001 0.0000 0.0000 -0.8682 0.1635 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.3834 0.0533 ( 31.92%) -0.5650* F 2 s( 7.14%)p12.97( 92.67%)d 0.03( 0.19%) 0.0000 0.2673 0.0016 -0.0017 -0.0002 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 63. (0.18171) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2388 0.0018 0.0000 -0.7052 0.0478 0.0000 -0.2661 -0.1726 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.5432 -0.1908 ( 20.01%) -0.4473* F 3 s( 7.52%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9603 0.0036 -0.0352 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 64. (0.18168) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1047 0.2389 -0.0018 0.0000 -0.7053 0.0480 0.0000 0.2659 0.1726 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 20.01%) -0.4473* F 4 s( 7.53%)p12.26( 92.34%)d 0.02( 0.13%) 0.0000 -0.2743 -0.0089 0.0014 0.9603 0.0036 0.0352 -0.0016 0.0000 0.0000 -0.0007 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.1 90.0 358.0 4.9 3. BD ( 1)Cl 1 - F 4 90.0 357.1 90.0 146.3 149.1 90.0 182.0 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 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 90.3 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 89.7 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.1 90.0 358.0 4.9 64. BD*( 1)Cl 1 - F 4 90.0 357.1 90.0 146.3 149.1 90.0 182.0 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 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.88 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.87 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.67 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.22 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.87 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.64 0.73 0.227 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 / 47. RY*( 6) F 3 0.67 2.73 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.22 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.65 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.86 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.47 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.47 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.06 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.40 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.42 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.35 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 4.10 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.77 0.17 0.198 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.73 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.06 2.00 0.136 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.53 2.00 0.097 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 7.67 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.53 2.00 0.097 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.06 2.00 0.136 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90750 -0.73334 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85715 -0.56987 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85716 -0.57012 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75479 5. CR ( 2)Cl 1 1.99998 -10.65410 6. CR ( 3)Cl 1 1.99998 -7.44714 7. CR ( 4)Cl 1 1.99998 -7.44580 8. CR ( 5)Cl 1 2.00000 -7.43017 9. CR ( 1) F 2 1.99998 -24.62898 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56095 64(v) 11. CR ( 1) F 4 1.99999 -24.56099 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44534 13. LP ( 2)Cl 1 1.99924 -0.90487 62(g) 14. LP ( 1) F 2 1.99938 -1.23968 63(v),64(v) 15. LP ( 2) F 2 1.99621 -0.46721 26(v) 16. LP ( 3) F 2 1.97236 -0.46474 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14684 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40012 25(v) 19. LP ( 3) F 3 1.93558 -0.41605 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14689 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40020 25(v) 22. LP ( 3) F 4 1.93558 -0.41610 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70252 24. RY*( 2)Cl 1 0.00813 0.42646 25. RY*( 3)Cl 1 0.00687 0.72590 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51646 28. RY*( 6)Cl 1 0.00045 0.83134 29. RY*( 7)Cl 1 0.00030 0.39397 30. RY*( 8)Cl 1 0.00015 0.51510 31. RY*( 9)Cl 1 0.00000 4.12447 32. RY*( 1) F 2 0.00077 1.45604 33. RY*( 2) F 2 0.00034 1.86144 34. RY*( 3) F 2 0.00032 1.70294 35. RY*( 4) F 2 0.00008 1.64161 36. RY*( 5) F 2 0.00003 1.78856 37. RY*( 6) F 2 0.00004 2.00087 38. RY*( 7) F 2 0.00002 1.87200 39. RY*( 8) F 2 0.00000 1.31744 40. RY*( 9) F 2 0.00000 3.30282 41. RY*( 10) F 2 0.00000 1.60595 42. RY*( 1) F 3 0.00063 1.68637 43. RY*( 2) F 3 0.00021 1.48741 44. RY*( 3) F 3 0.00020 1.74581 45. RY*( 4) F 3 0.00007 1.35840 46. RY*( 5) F 3 0.00004 1.71010 47. RY*( 6) F 3 0.00004 2.16253 48. RY*( 7) F 3 0.00002 2.53961 49. RY*( 8) F 3 0.00001 1.83092 50. RY*( 9) F 3 0.00000 2.50271 51. RY*( 10) F 3 0.00000 1.87889 52. RY*( 1) F 4 0.00063 1.68645 53. RY*( 2) F 4 0.00021 1.48735 54. RY*( 3) F 4 0.00020 1.74559 55. RY*( 4) F 4 0.00007 1.35859 56. RY*( 5) F 4 0.00004 1.70980 57. RY*( 6) F 4 0.00004 2.16289 58. RY*( 7) F 4 0.00002 2.53953 59. RY*( 8) F 4 0.00001 1.83082 60. RY*( 9) F 4 0.00000 2.50316 61. RY*( 10) F 4 0.00000 1.87894 62. BD*( 1)Cl 1 - F 2 0.14924 -0.00270 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18171 0.16344 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18168 0.16353 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45075 ( 98.7517%) Valence non-Lewis 0.51262 ( 1.1650%) Rydberg non-Lewis 0.03663 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-031|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|AM1261 8|14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,-1.233917 9233,-0.9039755686,0.0010220665|F,-2.7222030473,-0.2018187328,-0.13620 39202|F,-2.0579555457,-2.369129763,0.4039274771|F,-0.5656261836,0.6343 790042,-0.4161717243||Version=EM64W-G09RevD.01|State=1-A'|HF=-759.4653 169|RMSD=5.319e-009|RMSF=3.215e-005|Dipole=0.29763,-0.1398572,0.027297 7|Quadrupole=0.9331959,-2.0909473,1.1577514,-1.9782304,0.5255217,0.966 3521|PG=CS [SG(Cl1F3)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 1 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 14 11:43:17 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\ClF3\AthinaMasoura2_am12618_PHunt_ClF3_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-1.2339179233,-0.9039755686,0.0010220665 F,0,-2.7222030473,-0.2018187328,-0.1362039202 F,0,-2.0579555457,-2.369129763,0.4039274771 F,0,-0.5656261836,0.6343790042,-0.4161717243 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6513 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7286 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7284 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.1416 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.1319 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 174.2735 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 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 -1.233918 -0.903976 0.001022 2 9 0 -2.722203 -0.201819 -0.136204 3 9 0 -2.057956 -2.369130 0.403927 4 9 0 -0.565626 0.634379 -0.416172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651317 0.000000 3 F 1.728597 2.330280 0.000000 4 F 1.728352 2.329900 3.452633 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 0.373091 0.000000 2 9 0 0.000235 -1.278226 0.000000 3 9 0 -1.726434 0.286644 0.000000 4 9 0 1.726199 0.286856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9480274 4.4630243 3.3190046 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 191.9186229658 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: "H:\1styearlab\ClF3\AthinaMasoura2_am12618_PHunt_ClF3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (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=3341861. 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) = -759.465316880 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 5.29D+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 1.14D-02. 12 vectors produced by pass 4 Test12= 6.16D-15 6.67D-09 XBig12= 9.61D-06 8.55D-04. 12 vectors produced by pass 5 Test12= 6.16D-15 6.67D-09 XBig12= 1.35D-08 3.09D-05. 7 vectors produced by pass 6 Test12= 6.16D-15 6.67D-09 XBig12= 2.02D-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= 1.22D-15 Solved reduced A of dimension 81 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 -- -101.79317 -24.77822 -24.69692 -24.69685 -9.68446 Alpha occ. eigenvalues -- -7.45029 -7.44826 -7.43166 -1.28165 -1.17371 Alpha occ. eigenvalues -- -1.17143 -0.89007 -0.59476 -0.58891 -0.53821 Alpha occ. eigenvalues -- -0.47545 -0.43668 -0.41264 -0.40894 -0.39201 Alpha occ. eigenvalues -- -0.37435 -0.33455 Alpha virt. eigenvalues -- -0.15079 -0.05190 0.28392 0.34770 0.38096 Alpha virt. eigenvalues -- 0.39096 0.59822 0.64045 0.65987 0.77367 Alpha virt. eigenvalues -- 0.80453 1.06259 1.12233 1.12576 1.16592 Alpha virt. eigenvalues -- 1.20775 1.23711 1.24930 1.25827 1.36171 Alpha virt. eigenvalues -- 1.47530 1.54907 1.78127 1.78297 1.78350 Alpha virt. eigenvalues -- 1.81984 1.82406 1.84523 1.84901 1.87466 Alpha virt. eigenvalues -- 1.89369 1.92740 1.94232 1.94987 1.99867 Alpha virt. eigenvalues -- 2.21577 2.32060 2.60853 3.64121 3.80995 Alpha virt. eigenvalues -- 4.20975 4.30374 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79317 -24.77822 -24.69692 -24.69685 -9.68446 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 -0.00055 -0.00054 0.06931 7 3PX 0.00000 0.00000 0.00014 -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 -0.00042 -0.00041 -0.01071 11 4PX 0.00000 0.00000 -0.00105 0.00108 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 0.00059 0.00057 -0.01404 15 5YY 0.00758 0.00067 0.00018 0.00018 -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 0.99303 0.00001 0.00001 -0.00009 21 2S 0.00008 0.01957 0.00011 0.00011 -0.00021 22 2PX 0.00000 0.00000 0.00003 -0.00003 0.00000 23 2PY 0.00004 0.00062 0.00002 0.00002 0.00009 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00006 0.01507 -0.00022 -0.00022 0.00124 26 3PX 0.00000 0.00000 -0.00004 0.00004 0.00000 27 3PY 0.00004 -0.00008 -0.00005 -0.00005 -0.00139 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00005 -0.00798 0.00000 0.00000 -0.00004 30 4YY -0.00007 -0.00816 0.00005 0.00005 -0.00136 31 4ZZ 0.00005 -0.00799 0.00011 0.00011 -0.00004 32 4XY 0.00000 0.00000 -0.00006 0.00007 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.00001 0.01373 0.99289 -0.00008 36 2S 0.00008 0.00006 0.00070 0.01932 -0.00014 37 2PX 0.00005 0.00002 0.00007 0.00042 0.00011 38 2PY 0.00000 -0.00003 0.00001 0.00002 0.00002 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00013 -0.00006 -0.00121 0.01588 0.00117 41 3PX 0.00005 -0.00002 -0.00029 0.00021 -0.00110 42 3PY 0.00000 0.00011 -0.00004 0.00001 -0.00010 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00001 0.00001 0.00012 -0.00823 -0.00126 45 4YY 0.00006 -0.00002 0.00022 -0.00818 -0.00001 46 4ZZ 0.00006 0.00007 0.00022 -0.00818 -0.00001 47 4XY -0.00001 0.00009 -0.00002 0.00000 -0.00006 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 0.99289 -0.01357 -0.00008 51 2S 0.00008 0.00006 0.01934 0.00017 -0.00014 52 2PX -0.00005 -0.00002 -0.00042 -0.00006 -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 -0.00005 0.01584 -0.00165 0.00117 56 3PX -0.00004 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 -0.00822 0.00035 -0.00126 60 4YY 0.00006 -0.00002 -0.00817 0.00044 -0.00001 61 4ZZ 0.00006 0.00007 -0.00817 0.00044 -0.00001 62 4XY 0.00001 -0.00009 0.00000 0.00002 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 -7.44826 -7.43166 -1.28165 -1.17371 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03203 0.01997 2 2S 0.00000 0.01264 0.00000 -0.14084 -0.08826 3 2PX 0.99067 -0.00011 0.00000 -0.00003 -0.00148 4 2PY 0.00011 0.99077 0.00000 0.04752 -0.02037 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28354 0.18006 7 3PX 0.03012 0.00000 0.00000 0.00007 0.00326 8 3PY 0.00000 0.02955 0.00000 -0.10308 0.04285 9 3PZ 0.00000 0.00000 0.02632 0.00000 0.00000 10 4S 0.00000 -0.00208 0.00000 0.04022 0.04222 11 4PX -0.00622 0.00000 0.00000 0.00000 0.00009 12 4PY 0.00000 -0.00629 0.00000 0.00737 0.00252 13 4PZ 0.00000 0.00000 -0.00687 0.00000 0.00000 14 5XX 0.00000 0.00076 0.00000 -0.00161 0.03631 15 5YY 0.00000 -0.00271 0.00000 0.02139 -0.02846 16 5ZZ 0.00000 0.00086 0.00000 -0.02118 -0.01103 17 5XY -0.00096 0.00000 0.00000 -0.00001 -0.00013 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 0.00000 -0.00009 0.00000 -0.19291 0.10895 21 2S 0.00000 -0.00126 0.00000 0.43076 -0.24597 22 2PX -0.00005 0.00000 0.00000 -0.00001 0.00029 23 2PY 0.00000 -0.00041 0.00000 0.08266 -0.01370 24 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 3S 0.00000 0.00268 0.00000 0.41128 -0.24599 26 3PX 0.00013 0.00000 0.00000 0.00000 0.00022 27 3PY 0.00000 0.00405 0.00000 0.05663 -0.01544 28 3PZ 0.00000 0.00000 0.00015 0.00000 0.00000 29 4XX 0.00000 -0.00114 0.00000 0.00402 -0.00134 30 4YY 0.00000 0.00195 0.00000 0.03155 -0.01274 31 4ZZ 0.00000 -0.00114 0.00000 0.00360 -0.00299 32 4XY -0.00065 0.00000 0.00000 0.00000 0.00005 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 35 3 F 1S -0.00001 -0.00001 0.00000 -0.05195 -0.13790 36 2S -0.00068 -0.00005 0.00000 0.11419 0.30450 37 2PX -0.00038 0.00003 0.00000 0.02924 0.04088 38 2PY 0.00001 -0.00004 0.00000 -0.00340 0.00498 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S 0.00064 0.00030 0.00000 0.10758 0.30479 41 3PX 0.00294 0.00011 0.00000 0.01871 0.03122 42 3PY 0.00008 0.00025 0.00000 -0.00317 0.00377 43 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 44 4XX 0.00188 0.00004 0.00000 0.00932 0.01721 45 4YY -0.00073 -0.00009 0.00000 0.00184 0.00260 46 4ZZ -0.00073 0.00002 0.00000 0.00100 0.00223 47 4XY 0.00011 -0.00044 0.00000 -0.00068 0.00086 48 4XZ 0.00000 0.00000 -0.00037 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4 F 1S 0.00001 -0.00001 0.00000 -0.05206 -0.14528 51 2S 0.00068 -0.00005 0.00000 0.11442 0.32064 52 2PX -0.00038 -0.00003 0.00000 -0.02929 -0.04297 53 2PY -0.00001 -0.00004 0.00000 -0.00340 0.00506 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S -0.00065 0.00030 0.00000 0.10780 0.32140 56 3PX 0.00294 -0.00011 0.00000 -0.01874 -0.03287 57 3PY -0.00008 0.00025 0.00000 -0.00318 0.00384 58 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 59 4XX -0.00188 0.00004 0.00000 0.00934 0.01806 60 4YY 0.00073 -0.00009 0.00000 0.00184 0.00269 61 4ZZ 0.00073 0.00002 0.00000 0.00100 0.00228 62 4XY 0.00011 0.00044 0.00000 0.00068 -0.00087 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 -- -1.17143 -0.89007 -0.59476 -0.58891 -0.53821 1 1 Cl 1S 0.00046 0.07638 0.01491 -0.00001 0.00000 2 2S -0.00205 -0.33529 -0.06977 0.00007 0.00000 3 2PX 0.06416 0.00000 -0.00005 -0.19440 0.00000 4 2PY -0.00045 0.00044 -0.19661 0.00006 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19857 6 3S 0.00419 0.74765 0.14652 -0.00015 0.00000 7 3PX -0.14141 0.00000 0.00013 0.50233 0.00000 8 3PY 0.00094 -0.00641 0.50316 -0.00014 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51417 10 4S 0.00099 0.20835 0.12277 -0.00013 0.00000 11 4PX -0.00443 0.00000 0.00002 0.08311 0.00000 12 4PY 0.00006 0.01634 0.11380 -0.00003 0.00000 13 4PZ 0.00000 0.00000 0.00000 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0.15209 55 3S -0.35612 -0.22768 -0.04183 -0.17144 0.00000 56 3PX 0.03488 -0.03807 -0.02769 -0.19511 0.00000 57 3PY -0.00149 0.00304 0.06175 -0.00907 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.10017 59 4XX -0.01806 0.00905 0.00366 0.02113 0.00000 60 4YY -0.00199 0.00145 0.00146 -0.00114 0.00000 61 4ZZ -0.00104 0.00236 0.00063 -0.00227 0.00000 62 4XY 0.00025 -0.00091 -0.00794 0.00146 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01016 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00099 16 17 18 19 20 O O O O O Eigenvalues -- -0.47545 -0.43668 -0.41264 -0.40894 -0.39201 1 1 Cl 1S 0.00001 0.00000 0.00603 0.00000 0.00002 2 2S -0.00004 0.00000 -0.02813 0.00000 -0.00011 3 2PX 0.05231 0.00000 0.00000 0.00000 -0.00946 4 2PY -0.00003 0.00000 -0.03964 0.00000 -0.00011 5 2PZ 0.00000 0.10957 0.00000 -0.00021 0.00000 6 3S 0.00009 0.00000 0.06412 0.00000 0.00025 7 3PX -0.13881 0.00000 0.00000 0.00000 0.03270 8 3PY 0.00008 0.00000 0.09992 0.00000 0.00028 9 3PZ 0.00000 -0.29059 0.00000 0.00057 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0.00000 58 3PZ 0.00000 0.00000 0.00004 -0.00002 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 36 37 38 39 40 36 2S 0.55163 37 2PX 0.00000 0.63634 38 2PY 0.00000 0.00000 0.84667 39 2PZ 0.00000 0.00000 0.00000 0.88667 40 3S 0.45236 0.00000 0.00000 0.00000 0.66096 41 3PX 0.00000 0.22868 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30313 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.32098 0.00000 44 4XX 0.00780 0.00000 0.00000 0.00000 0.00962 45 4YY 0.00136 0.00000 0.00000 0.00000 0.00128 46 4ZZ 0.00083 0.00000 0.00000 0.00000 0.00040 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 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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 46 47 48 49 50 46 4ZZ 0.00033 47 4XY 0.00000 0.00114 48 4XZ 0.00000 0.00000 0.00108 49 4YZ 0.00000 0.00000 0.00000 0.00002 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 0.00000 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 -0.04133 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 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 -0.00056 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 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.55164 52 2PX 0.00000 0.63635 53 2PY 0.00000 0.00000 0.84668 54 2PZ 0.00000 0.00000 0.00000 0.88668 55 3S 0.45237 0.00000 0.00000 0.00000 0.66098 56 3PX 0.00000 0.22867 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30313 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 0.00137 0.00000 0.00000 0.00000 0.00128 61 4ZZ 0.00083 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 0.33204 57 3PY 0.00000 0.43579 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 1.61553 7 3PX 0.78914 8 3PY 0.81270 9 3PZ 1.52677 10 4S 0.38576 11 4PX 0.07854 12 4PY 0.18005 13 4PZ 0.48726 14 5XX 0.03842 15 5YY 0.03146 16 5ZZ -0.01417 17 5XY 0.03084 18 5XZ 0.01967 19 5YZ 0.01260 20 2 F 1S 1.99343 21 2S 0.97289 22 2PX 1.21659 23 2PY 0.79005 24 2PZ 1.23281 25 3S 0.97705 26 3PX 0.74196 27 3PY 0.52101 28 3PZ 0.75043 29 4XX 0.00574 30 4YY 0.04390 31 4ZZ 0.00527 32 4XY 0.00401 33 4XZ 0.00013 34 4YZ 0.00429 35 3 F 1S 1.99332 36 2S 0.95162 37 2PX 0.89397 38 2PY 1.15605 39 2PZ 1.20619 40 3S 1.00763 41 3PX 0.60482 42 3PY 0.75824 43 3PZ 0.77658 44 4XX 0.03398 45 4YY 0.00392 46 4ZZ 0.00225 47 4XY 0.00278 48 4XZ 0.00289 49 4YZ 0.00006 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 0.89398 53 2PY 1.15606 54 2PZ 1.20620 55 3S 1.00759 56 3PX 0.60476 57 3PY 0.75823 58 3PZ 0.77656 59 4XX 0.03400 60 4YY 0.00393 61 4ZZ 0.00225 62 4XY 0.00279 63 4XZ 0.00289 64 4YZ 0.00006 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778217 0.095270 0.039257 0.039189 2 F 0.095270 9.205374 -0.020533 -0.020555 3 F 0.039257 -0.020533 9.374450 0.001113 4 F 0.039189 -0.020555 0.001113 9.374476 Mulliken charges: 1 1 Cl 1.048066 2 F -0.259556 3 F -0.394287 4 F -0.394224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048066 2 F -0.259556 3 F -0.394287 4 F -0.394224 APT charges: 1 1 Cl 1.482306 2 F -0.292585 3 F -0.594857 4 F -0.594864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482306 2 F -0.292585 3 F -0.594857 4 F -0.594864 Electronic spatial extent (au): = 318.8489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 0.8387 Z= 0.0000 Tot= 0.8387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8556 YY= -24.7911 ZZ= -25.4525 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4892 YY= 2.5752 ZZ= 1.9139 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0059 YYY= -1.7169 ZZZ= 0.0000 XYY= 0.0003 XXY= -2.7198 XXZ= 0.0000 XZZ= 0.0005 YZZ= -1.2128 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.8077 YYYY= -72.1703 ZZZZ= -18.4463 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7693 XXZZ= -34.8095 YYZZ= -15.9415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919186229658D+02 E-N=-2.190461006864D+03 KE= 7.561129294044D+02 Symmetry A' KE= 6.901372102172D+02 Symmetry A" KE= 6.597571918714D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793168 136.910369 2 O -24.778216 37.085291 3 O -24.696922 37.084154 4 O -24.696851 37.084042 5 O -9.684460 21.571918 6 O -7.450286 20.540495 7 O -7.448257 20.546517 8 O -7.431659 20.575533 9 O -1.281654 3.488744 10 O -1.173706 3.849104 11 O -1.171431 3.746236 12 O -0.890067 4.003886 13 O -0.594765 2.996218 14 O -0.588914 3.013233 15 O -0.538208 2.574012 16 O -0.475453 3.096257 17 O -0.436675 3.207403 18 O -0.412644 3.174893 19 O -0.408939 3.145149 20 O -0.392011 3.394036 21 O -0.374352 3.483213 22 O -0.334552 3.485764 23 V -0.150791 3.927718 24 V -0.051900 4.419371 25 V 0.283922 1.864844 26 V 0.347701 2.483299 27 V 0.380965 2.431836 28 V 0.390957 2.033691 29 V 0.598222 3.038990 30 V 0.640449 2.837385 31 V 0.659866 2.820060 32 V 0.773675 2.855984 33 V 0.804531 3.278655 34 V 1.062588 3.377399 35 V 1.122332 4.019838 36 V 1.125760 4.183121 37 V 1.165917 3.788234 38 V 1.207753 4.415769 39 V 1.237109 4.401094 40 V 1.249304 4.362367 41 V 1.258270 4.580027 42 V 1.361706 4.415448 43 V 1.475302 3.217142 44 V 1.549073 3.280790 45 V 1.781268 2.794301 46 V 1.782973 2.995884 47 V 1.783497 2.900347 48 V 1.819837 2.905022 49 V 1.824064 3.355718 50 V 1.845229 2.816947 51 V 1.849007 2.821606 52 V 1.874663 2.916888 53 V 1.893687 3.110096 54 V 1.927404 3.159394 55 V 1.942323 3.116655 56 V 1.949866 3.246514 57 V 1.998666 3.365458 58 V 2.215767 5.166010 59 V 2.320603 5.616972 60 V 2.608526 5.197020 61 V 3.641211 10.744442 62 V 3.809950 11.115976 63 V 4.209747 12.140280 64 V 4.303738 14.258213 Total kinetic energy from orbitals= 7.561129294044D+02 Exact polarizability: 32.974 0.000 18.646 0.000 0.000 10.598 Approx polarizability: 68.934 0.001 31.796 0.000 0.000 14.159 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75479 2 Cl 1 S Cor( 2S) 1.99998 -10.65412 3 Cl 1 S Val( 3S) 1.89521 -0.93768 4 Cl 1 S Ryd( 4S) 0.01299 0.38907 5 Cl 1 S Ryd( 5S) 0.00001 4.15163 6 Cl 1 px Cor( 2p) 1.99998 -7.44714 7 Cl 1 px Val( 3p) 0.84453 -0.34290 8 Cl 1 px Ryd( 4p) 0.00510 0.50421 9 Cl 1 py Cor( 2p) 1.99998 -7.44580 10 Cl 1 py Val( 3p) 0.95300 -0.38549 11 Cl 1 py Ryd( 4p) 0.00756 0.41605 12 Cl 1 pz Cor( 2p) 2.00000 -7.43017 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 0.71652 16 Cl 1 dxz Ryd( 3d) 0.00687 0.72590 17 Cl 1 dyz Ryd( 3d) 0.00397 0.71785 18 Cl 1 dx2y2 Ryd( 3d) 0.02710 0.85358 19 Cl 1 dz2 Ryd( 3d) 0.00802 0.78725 20 F 2 S Cor( 1S) 1.99998 -24.62897 21 F 2 S Val( 2S) 1.95237 -1.31289 22 F 2 S Ryd( 3S) 0.00024 1.66267 23 F 2 S Ryd( 4S) 0.00001 3.43070 24 F 2 px Val( 2p) 1.97084 -0.46358 25 F 2 px Ryd( 3p) 0.00063 1.25208 26 F 2 py Val( 2p) 1.39078 -0.46679 27 F 2 py Ryd( 3p) 0.00012 1.56710 28 F 2 pz Val( 2p) 1.99488 -0.46607 29 F 2 pz Ryd( 3p) 0.00005 1.19197 30 F 2 dxy Ryd( 3d) 0.00174 1.84440 31 F 2 dxz Ryd( 3d) 0.00003 1.78856 32 F 2 dyz Ryd( 3d) 0.00161 1.82727 33 F 2 dx2y2 Ryd( 3d) 0.00200 2.07683 34 F 2 dz2 Ryd( 3d) 0.00058 1.90483 35 F 3 S Cor( 1S) 1.99999 -24.56092 36 F 3 S Val( 2S) 1.96192 -1.23782 37 F 3 S Ryd( 3S) 0.00059 1.58178 38 F 3 S Ryd( 4S) 0.00002 3.65355 39 F 3 px Val( 2p) 1.55657 -0.39977 40 F 3 px Ryd( 3p) 0.00018 1.61184 41 F 3 py Val( 2p) 1.93514 -0.39796 42 F 3 py Ryd( 3p) 0.00018 1.25884 43 F 3 pz Val( 2p) 1.99537 -0.39929 44 F 3 pz Ryd( 3p) 0.00009 1.23003 45 F 3 dxy Ryd( 3d) 0.00123 1.87285 46 F 3 dxz Ryd( 3d) 0.00113 1.86350 47 F 3 dyz Ryd( 3d) 0.00001 1.84076 48 F 3 dx2y2 Ryd( 3d) 0.00151 2.06183 49 F 3 dz2 Ryd( 3d) 0.00049 1.92521 50 F 4 S Cor( 1S) 1.99999 -24.56095 51 F 4 S Val( 2S) 1.96188 -1.23791 52 F 4 S Ryd( 3S) 0.00059 1.58193 53 F 4 S Ryd( 4S) 0.00002 3.65366 54 F 4 px Val( 2p) 1.55657 -0.39987 55 F 4 px Ryd( 3p) 0.00018 1.61193 56 F 4 py Val( 2p) 1.93513 -0.39804 57 F 4 py Ryd( 3p) 0.00018 1.25885 58 F 4 pz Val( 2p) 1.99537 -0.39937 59 F 4 pz Ryd( 3p) 0.00009 1.23000 60 F 4 dxy Ryd( 3d) 0.00124 1.87283 61 F 4 dxz Ryd( 3d) 0.00113 1.86349 62 F 4 dyz Ryd( 3d) 0.00001 1.84069 63 F 4 dx2y2 Ryd( 3d) 0.00151 2.06198 64 F 4 dz2 Ryd( 3d) 0.00049 1.92523 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22467 9.99993 5.68969 0.08571 15.77533 F 2 -0.31586 1.99998 7.30886 0.00701 9.31586 F 3 -0.45442 1.99999 7.44900 0.00544 9.45442 F 4 -0.45438 1.99999 7.44895 0.00544 9.45438 ======================================================================= * Total * 0.00000 15.99990 27.89650 0.10360 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89650 ( 99.6303% of 28) Natural Minimal Basis 43.89640 ( 99.7645% of 44) Natural Rydberg Basis 0.10360 ( 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( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) 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 43.45075 0.54925 8 3 0 11 2 3 0.14 2(2) 1.90 43.45075 0.54925 8 3 0 11 2 3 0.14 3(1) 1.80 43.45075 0.54925 8 3 0 11 0 3 0.14 4(2) 1.80 43.45075 0.54925 8 3 0 11 0 3 0.14 5(1) 1.70 43.45075 0.54925 8 3 0 11 0 3 0.14 6(2) 1.70 43.45075 0.54925 8 3 0 11 0 3 0.14 7(1) 1.60 43.45075 0.54925 8 3 0 11 0 3 0.14 8(2) 1.60 43.45075 0.54925 8 3 0 11 0 3 0.14 9(1) 1.50 42.87271 1.12729 8 1 0 13 0 2 0.65 10(2) 1.50 42.87271 1.12729 8 1 0 13 0 2 0.65 11(1) 1.90 43.45075 0.54925 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 27.45085 ( 98.039% of 28) ================== ============================ Total Lewis 43.45075 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51262 ( 1.165% of 44) Rydberg non-Lewis 0.03663 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54925 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90750) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.21( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 0.0001 0.0000 0.0000 -0.8682 0.1635 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.3834 0.0533 ( 68.08%) 0.8251* F 2 s( 7.14%)p12.97( 92.67%)d 0.03( 0.19%) 0.0000 0.2673 0.0016 -0.0017 -0.0002 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 2. (1.85715) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2388 0.0018 0.0000 -0.7052 0.0478 0.0000 -0.2661 -0.1726 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.5432 -0.1908 ( 79.99%) 0.8944* F 3 s( 7.52%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9603 0.0036 -0.0352 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 3. (1.85716) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1047 0.2389 -0.0018 0.0000 -0.7053 0.0480 0.0000 0.2659 0.1726 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 79.99%) 0.8944* F 4 s( 7.53%)p12.26( 92.34%)d 0.02( 0.13%) 0.0000 -0.2743 -0.0089 0.0014 0.9603 0.0036 0.0352 -0.0016 0.0000 0.0000 -0.0007 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. (1.99998) 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. (1.99930) 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( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 -0.0001 0.0000 0.0000 0.2989 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0169 14. (1.99938) LP ( 1) F 2 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 -0.2676 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 15. (1.99621) LP ( 2) F 2 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 16. (1.97236) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0001 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 17. (1.99937) LP ( 1) F 3 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2766 0.0037 -0.1381 0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99633) LP ( 2) F 3 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 0.0011 0.0000 0.0000 19. (1.93558) LP ( 3) F 3 s( 2.03%)p48.18( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 -0.0043 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0012 -0.0016 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 0.2767 -0.0037 -0.1380 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. (1.93558) LP ( 3) F 4 s( 2.03%)p48.26( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0007 -0.0004 0.0044 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.58%)d62.12( 98.42%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0346 0.1210 0.0000 -0.0001 -0.0004 0.0000 0.0000 0.0000 0.9920 0.0000 0.0000 -0.0001 0.0002 24. (0.00813) RY*( 2)Cl 1 s( 21.51%)p 2.30( 49.37%)d 1.35( 29.12%) 0.0000 0.0000 0.0331 0.4626 0.0010 0.0000 0.0000 0.0001 0.0000 -0.1104 -0.6939 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.1081 0.5287 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 -0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0944 0.0000 0.0001 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0641 0.9903 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.1230 0.0000 0.0000 0.0002 -0.0003 28. (0.00045) RY*( 6)Cl 1 s( 17.46%)p 0.79( 13.85%)d 3.93( 68.69%) 0.0000 0.0000 0.0092 0.4064 0.0967 0.0000 0.0000 -0.0002 0.0000 0.0035 -0.3722 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.2206 -0.7989 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 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 0.0002 -0.0941 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.14%)p 0.59( 29.64%)d 0.40( 20.21%) 0.0000 0.0000 0.0094 0.7047 0.0683 0.0000 0.0000 -0.0002 0.0000 -0.0552 0.5416 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.4495 -0.0098 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.02%)d 0.28( 21.98%) 0.0000 0.0000 0.0005 0.0000 -0.0115 0.8832 0.0000 0.0003 0.0000 0.0000 0.4689 0.0000 0.0000 -0.0001 0.0001 33. (0.00034) RY*( 2) F 2 s( 66.58%)p 0.41( 27.25%)d 0.09( 6.17%) 0.0000 -0.0013 0.8149 0.0420 0.0000 -0.0005 -0.0018 0.5220 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.1256 0.2144 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.53%)d 6.39( 86.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3670 0.0000 -0.0002 0.9299 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.06%)d 3.53( 77.94%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.63%)p 0.16( 0.90%)d16.59( 93.47%) 38. (0.00002) RY*( 7) F 2 s( 10.99%)p 1.26( 13.86%)d 6.84( 75.15%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 86.54%)d 0.16( 13.46%) 40. (0.00000) RY*( 9) F 2 s( 85.39%)p 0.00( 0.38%)d 0.17( 14.23%) 41. (0.00000) RY*(10) F 2 s( 31.42%)p 1.84( 57.78%)d 0.34( 10.80%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 0.0023 0.3931 0.0071 -0.0900 0.0000 0.0000 -0.2762 0.0000 0.0000 -0.2785 0.1254 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.41( 79.51%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 -0.0045 0.2109 -0.0068 0.8663 0.0000 0.0000 0.3589 0.0000 0.0000 0.1297 0.1354 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.26%)d 6.01( 85.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.9220 0.0861 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 46. (0.00004) RY*( 5) F 3 s( 8.93%)p 4.01( 35.84%)d 6.18( 55.23%) 47. (0.00004) RY*( 6) F 3 s( 7.28%)p 1.03( 7.49%)d11.71( 85.23%) 48. (0.00002) RY*( 7) F 3 s( 66.05%)p 0.05( 3.34%)d 0.46( 30.61%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.61%)d61.01( 98.39%) 50. (0.00000) RY*( 9) F 3 s( 42.92%)p 1.25( 53.46%)d 0.08( 3.62%) 51. (0.00000) RY*(10) F 3 s( 3.95%)p 1.08( 4.28%)d23.23( 91.77%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.26%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0244 -0.0023 -0.3931 0.0071 -0.0898 0.0000 0.0000 0.2760 0.0000 0.0000 -0.2787 0.1255 53. (0.00021) RY*( 2) F 4 s( 4.09%)p19.44( 79.53%)d 4.00( 16.38%) 0.0000 -0.0017 0.1340 0.1515 0.0045 -0.2110 -0.0068 0.8664 0.0000 0.0000 -0.3586 0.0000 0.0000 0.1301 0.1353 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.28%)d 6.00( 85.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3773 0.0000 0.9218 -0.0860 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.15%)d 0.19( 15.85%) 56. (0.00004) RY*( 5) F 4 s( 8.88%)p 4.03( 35.82%)d 6.23( 55.30%) 57. (0.00004) RY*( 6) F 4 s( 7.27%)p 1.03( 7.49%)d11.72( 85.24%) 58. (0.00002) RY*( 7) F 4 s( 66.10%)p 0.05( 3.36%)d 0.46( 30.55%) 59. (0.00001) RY*( 8) F 4 s( 0.00%)p 1.00( 1.62%)d60.86( 98.38%) 60. (0.00000) RY*( 9) F 4 s( 42.93%)p 1.25( 53.44%)d 0.08( 3.63%) 61. (0.00000) RY*(10) F 4 s( 3.96%)p 1.08( 4.28%)d23.18( 91.76%) 62. (0.14924) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.21( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 0.0001 0.0000 0.0000 -0.8682 0.1635 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.3834 0.0533 ( 31.92%) -0.5650* F 2 s( 7.14%)p12.97( 92.67%)d 0.03( 0.19%) 0.0000 0.2673 0.0016 -0.0017 -0.0002 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0213 63. (0.18171) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2388 0.0018 0.0000 -0.7052 0.0478 0.0000 -0.2661 -0.1726 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.5432 -0.1908 ( 20.01%) -0.4473* F 3 s( 7.52%)p12.27( 92.34%)d 0.02( 0.13%) 0.0000 0.2742 0.0089 -0.0014 0.9603 0.0036 -0.0352 0.0016 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0315 -0.0180 64. (0.18168) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1047 0.2389 -0.0018 0.0000 -0.7053 0.0480 0.0000 0.2659 0.1726 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 -0.5432 0.1908 ( 20.01%) -0.4473* F 4 s( 7.53%)p12.26( 92.34%)d 0.02( 0.13%) 0.0000 -0.2743 -0.0089 0.0014 0.9603 0.0036 0.0352 -0.0016 0.0000 0.0000 -0.0007 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.1 90.0 358.0 4.9 3. BD ( 1)Cl 1 - F 4 90.0 357.1 90.0 146.3 149.1 90.0 182.0 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 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 90.3 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 89.7 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 182.9 90.0 33.7 149.1 90.0 358.0 4.9 64. BD*( 1)Cl 1 - F 4 90.0 357.1 90.0 146.3 149.1 90.0 182.0 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 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.88 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.87 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.67 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.22 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.87 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.64 0.73 0.227 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 / 47. RY*( 6) F 3 0.67 2.73 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.22 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.65 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.86 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.47 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.47 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.06 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.40 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.42 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.35 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 4.10 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.77 0.17 0.198 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.73 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.06 2.00 0.136 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.53 2.00 0.097 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 7.67 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.53 2.00 0.097 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.06 2.00 0.136 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90750 -0.73334 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85715 -0.56987 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85716 -0.57012 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75479 5. CR ( 2)Cl 1 1.99998 -10.65410 6. CR ( 3)Cl 1 1.99998 -7.44714 7. CR ( 4)Cl 1 1.99998 -7.44580 8. CR ( 5)Cl 1 2.00000 -7.43017 9. CR ( 1) F 2 1.99998 -24.62898 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56095 64(v) 11. CR ( 1) F 4 1.99999 -24.56099 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44534 13. LP ( 2)Cl 1 1.99924 -0.90487 62(g) 14. LP ( 1) F 2 1.99938 -1.23968 63(v),64(v) 15. LP ( 2) F 2 1.99621 -0.46721 26(v) 16. LP ( 3) F 2 1.97236 -0.46474 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14684 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40012 25(v) 19. LP ( 3) F 3 1.93558 -0.41605 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14689 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40020 25(v) 22. LP ( 3) F 4 1.93558 -0.41610 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70252 24. RY*( 2)Cl 1 0.00813 0.42646 25. RY*( 3)Cl 1 0.00687 0.72590 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51646 28. RY*( 6)Cl 1 0.00045 0.83134 29. RY*( 7)Cl 1 0.00030 0.39397 30. RY*( 8)Cl 1 0.00015 0.51510 31. RY*( 9)Cl 1 0.00000 4.12447 32. RY*( 1) F 2 0.00077 1.45604 33. RY*( 2) F 2 0.00034 1.86144 34. RY*( 3) F 2 0.00032 1.70294 35. RY*( 4) F 2 0.00008 1.64161 36. RY*( 5) F 2 0.00003 1.78856 37. RY*( 6) F 2 0.00004 2.00087 38. RY*( 7) F 2 0.00002 1.87200 39. RY*( 8) F 2 0.00000 1.31744 40. RY*( 9) F 2 0.00000 3.30282 41. RY*( 10) F 2 0.00000 1.60595 42. RY*( 1) F 3 0.00063 1.68637 43. RY*( 2) F 3 0.00021 1.48741 44. RY*( 3) F 3 0.00020 1.74581 45. RY*( 4) F 3 0.00007 1.35840 46. RY*( 5) F 3 0.00004 1.71010 47. RY*( 6) F 3 0.00004 2.16253 48. RY*( 7) F 3 0.00002 2.53961 49. RY*( 8) F 3 0.00001 1.83092 50. RY*( 9) F 3 0.00000 2.50271 51. RY*( 10) F 3 0.00000 1.87889 52. RY*( 1) F 4 0.00063 1.68645 53. RY*( 2) F 4 0.00021 1.48735 54. RY*( 3) F 4 0.00020 1.74559 55. RY*( 4) F 4 0.00007 1.35859 56. RY*( 5) F 4 0.00004 1.70980 57. RY*( 6) F 4 0.00004 2.16289 58. RY*( 7) F 4 0.00002 2.53953 59. RY*( 8) F 4 0.00001 1.83082 60. RY*( 9) F 4 0.00000 2.50316 61. RY*( 10) F 4 0.00000 1.87894 62. BD*( 1)Cl 1 - F 2 0.14924 -0.00270 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18171 0.16344 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18168 0.16353 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45075 ( 98.7517%) Valence non-Lewis 0.51262 ( 1.1650%) Rydberg non-Lewis 0.03663 ( 0.0832%) ------------------------------- 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 --- -5.6357 0.0016 0.0024 0.0038 3.8560 6.6280 Low frequencies --- 304.8720 309.0283 401.1959 Diagonal vibrational polarizability: 17.7637794 6.0515444 5.0974035 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 -- 304.8719 309.0282 401.1959 Red. masses -- 21.4778 24.5124 19.3611 Frc consts -- 1.1762 1.3792 1.8361 IR Inten -- 13.5083 18.0889 0.9527 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 0.00 0.42 0.00 0.00 0.00 0.06 0.77 0.00 0.00 3 9 0.08 -0.57 0.00 0.00 0.00 -0.57 -0.25 0.36 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 -- 541.0066 736.0915 752.5277 Red. masses -- 19.0523 22.7466 25.3116 Frc consts -- 3.2855 7.2616 8.4453 IR Inten -- 2.7368 38.0334 370.4503 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 0.00 -0.22 0.00 0.00 -0.84 0.00 -0.07 0.00 0.00 3 9 0.69 0.06 0.00 -0.17 -0.03 0.00 -0.54 -0.06 0.00 4 9 -0.69 0.05 0.00 0.17 -0.03 0.00 -0.55 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 -- 139.38349 404.37629 543.75977 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62141 0.21419 0.15929 Rotational constants (GHZ): 12.94803 4.46302 3.31900 Zero-point vibrational energy 18211.5 (Joules/Mol) 4.35265 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.64 444.62 577.23 778.39 1059.07 (Kelvin) 1082.72 Zero-point correction= 0.006936 (Hartree/Particle) Thermal correction to Energy= 0.011288 Thermal correction to Enthalpy= 0.012232 Thermal correction to Gibbs Free Energy= -0.020644 Sum of electronic and zero-point Energies= -759.458380 Sum of electronic and thermal Energies= -759.454029 Sum of electronic and thermal Enthalpies= -759.453085 Sum of electronic and thermal Free Energies= -759.485961 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.083 13.403 69.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.931 Vibrational 5.306 7.442 4.795 Vibration 1 0.696 1.664 1.390 Vibration 2 0.698 1.657 1.368 Vibration 3 0.767 1.468 0.958 Vibration 4 0.896 1.159 0.563 Q Log10(Q) Ln(Q) Total Bot 0.313021D+10 9.495573 21.864366 Total V=0 0.485381D+13 12.686083 29.210786 Vib (Bot) 0.144093D-02 -2.841357 -6.542467 Vib (Bot) 1 0.622071D+00 -0.206160 -0.474700 Vib (Bot) 2 0.612240D+00 -0.213078 -0.490631 Vib (Bot) 3 0.443874D+00 -0.352741 -0.812216 Vib (Bot) 4 0.292573D+00 -0.533765 -1.229040 Vib (V=0) 0.223436D+01 0.349152 0.803953 Vib (V=0) 1 0.129811D+01 0.113310 0.260906 Vib (V=0) 2 0.129047D+01 0.110747 0.255004 Vib (V=0) 3 0.116860D+01 0.067665 0.155805 Vib (V=0) 4 0.107931D+01 0.033146 0.076321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.626684D+05 4.797048 11.045612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017396 -0.000070696 0.000018777 2 9 -0.000023948 -0.000012731 0.000003999 3 9 0.000002384 0.000023484 -0.000006137 4 9 0.000038960 0.000059943 -0.000016639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070696 RMS 0.000032129 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072432 RMS 0.000032499 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 0.25040 R2 0.01633 0.20629 R3 0.01636 0.01170 0.20653 A1 0.01150 0.01135 -0.01601 0.19231 A2 0.01158 -0.01599 0.01140 -0.14547 0.19244 A3 0.02307 -0.00463 -0.00461 0.04684 0.04697 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 0.09381 A4 0.00000 0.07634 D1 0.00000 0.05683 0.04231 ITU= 0 Eigenvalues --- 0.11865 0.13176 0.18966 0.21118 0.26629 Eigenvalues --- 0.34291 Angle between quadratic step and forces= 15.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014170 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12054 0.00002 0.00000 0.00005 0.00005 3.12058 R2 3.26657 -0.00002 0.00000 -0.00012 -0.00012 3.26645 R3 3.26611 0.00007 0.00000 0.00034 0.00034 3.26645 A1 1.52091 -0.00003 0.00000 -0.00008 -0.00008 1.52083 A2 1.52074 0.00004 0.00000 0.00009 0.00009 1.52083 A3 3.04165 0.00000 0.00000 0.00002 0.00002 3.04166 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.713357D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6513 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7286 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7284 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.1416 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1319 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.2735 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-031|Freq|RB3LYP|6-31G(d,p)|Cl1F3|AM1261 8|14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Title Card Required||0,1|Cl,-1.2339179233,-0.903975 5686,0.0010220665|F,-2.7222030473,-0.2018187328,-0.1362039202|F,-2.057 9555457,-2.369129763,0.4039274771|F,-0.5656261836,0.6343790042,-0.4161 717243||Version=EM64W-G09RevD.01|State=1-A'|HF=-759.4653169|RMSD=3.072 e-009|RMSF=3.213e-005|ZeroPoint=0.0069364|Thermal=0.0112879|Dipole=0.2 976304,-0.1398565,0.0272975|DipoleDeriv=1.3877687,0.6246167,-0.1839907 ,0.6248617,2.3119941,-0.4544812,-0.184054,-0.4544739,0.7471542,-0.4680 98,0.0850261,-0.0103675,0.0850219,-0.3173967,0.059525,-0.0103664,0.059 5249,-0.09226,-0.492974,-0.4844609,0.1316473,-0.2761976,-0.9657779,0.1 869848,0.0778511,0.1931625,-0.3258187,-0.4266967,-0.2251819,0.0627109, -0.4336861,-1.0288195,0.2079714,0.1165693,0.2017865,-0.3290755|Polar=2 1.3153767,5.3292986,28.986476,-1.6945019,-4.9078783,11.9164231|PG=CS [ SG(Cl1F3)]|NImag=0||0.31547339,0.04562391,0.37304045,-0.01929750,-0.08 164247,0.08387545,-0.19659370,0.07024722,-0.01221135,0.21638910,0.0702 5938,-0.07824565,0.01902027,-0.06984704,0.09776712,-0.01221449,0.01902 063,-0.00109432,0.01162978,-0.02312595,0.00584644,-0.08376727,-0.07786 084,0.02162266,0.00940927,0.02230901,-0.00609631,0.07266410,-0.0754393 9,-0.12420635,0.02583741,0.00701125,-0.02806568,0.00656623,0.06778242, 0.15871108,0.02099718,0.02590923,-0.04015956,-0.00214477,0.00611245,-0 .00335571,-0.01914945,-0.03852435,0.02787334,-0.03511242,-0.03801028,0 .00988619,-0.02920467,-0.02272135,0.00668102,0.00169390,0.00064572,0.0 0029703,0.06262319,-0.04044390,-0.17058845,0.03678479,-0.00741142,0.00 854421,-0.00246091,-0.01223059,-0.00643906,0.00650266,0.06008590,0.168 48331,0.01051481,0.03671260,-0.04262157,0.00272634,-0.00200677,-0.0013 9641,0.00362309,0.00612071,0.01564193,-0.01686424,-0.04082654,0.028376 05||0.00001740,0.00007070,-0.00001878,0.00002395,0.00001273,-0.0000040 0,-0.00000238,-0.00002348,0.00000614,-0.00003896,-0.00005994,0.0000166 4|||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 11:43:50 2019.