Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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 16-Mar-2016 ****************************************** %chk=H:\1styearlab\MG5715_ClF.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; ---------- MG5715_ClF ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.61269 F 0. 0. -1.15731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.77 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.612692 2 9 0 0.000000 0.000000 -1.157308 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.612692 2 9 0 0.000000 0.000000 -1.157308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.1039587 13.1039587 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 45.7424366747 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 34 RedAO= T EigKep= 2.36D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. 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) = -559.937935074 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63554 -24.74410 -9.54469 -7.31479 -7.29639 Alpha occ. eigenvalues -- -7.29639 -1.18995 -0.83985 -0.50706 -0.44955 Alpha occ. eigenvalues -- -0.44955 -0.33923 -0.33923 Alpha virt. eigenvalues -- -0.15958 0.32434 0.37960 0.41922 0.41922 Alpha virt. eigenvalues -- 0.74803 0.74803 0.81811 0.81811 0.81814 Alpha virt. eigenvalues -- 1.09869 1.23413 1.23413 1.56534 1.83458 Alpha virt. eigenvalues -- 1.83458 1.87203 1.87203 2.27772 3.67303 Alpha virt. eigenvalues -- 4.20234 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63554 -24.74410 -9.54469 -7.31479 -7.29639 1 1 Cl 1S 0.99600 -0.00001 -0.28472 -0.00195 0.00000 2 2S 0.01516 0.00005 1.02234 0.00721 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99135 5 2PZ -0.00005 0.00008 -0.00659 0.99055 0.00000 6 3S -0.02100 -0.00040 0.07251 0.00041 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02744 9 3PZ 0.00002 -0.00013 -0.00097 0.03010 0.00000 10 4S 0.00155 -0.00062 -0.01127 -0.00098 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00727 13 4PZ 0.00000 0.00050 0.00025 -0.00734 0.00000 14 5XX 0.00756 0.00018 -0.01669 0.00040 0.00000 15 5YY 0.00756 0.00018 -0.01669 0.00040 0.00000 16 5ZZ 0.00755 0.00042 -0.01529 -0.00167 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00037 20 2 F 1S 0.00001 0.99307 -0.00008 -0.00001 0.00000 21 2S 0.00008 0.01953 -0.00013 -0.00073 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 24 2PZ 0.00004 0.00053 0.00016 -0.00051 0.00000 25 3S -0.00016 0.01486 0.00129 0.00037 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00032 28 3PZ 0.00005 0.00005 -0.00109 0.00297 0.00000 29 4XX 0.00005 -0.00792 0.00002 -0.00083 0.00000 30 4YY 0.00005 -0.00792 0.00002 -0.00083 0.00000 31 4ZZ 0.00003 -0.00795 -0.00132 0.00209 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00034 6 7 8 9 10 O O O O O Eigenvalues -- -7.29639 -1.18995 -0.83985 -0.50706 -0.44955 1 1 Cl 1S 0.00000 0.01734 0.08383 -0.01723 0.00000 2 2S 0.00000 -0.07709 -0.37428 0.08107 0.00000 3 2PX 0.99135 0.00000 0.00000 0.00000 -0.13508 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.03512 0.00048 0.18362 0.00000 6 3S 0.00000 0.14868 0.78270 -0.16652 0.00000 7 3PX 0.02744 0.00000 0.00000 0.00000 0.34180 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.07540 -0.00417 -0.46367 0.00000 10 4S 0.00000 0.03509 0.28201 -0.13466 0.00000 11 4PX -0.00727 0.00000 0.00000 0.00000 0.17758 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00200 0.01584 -0.13841 0.00000 14 5XX 0.00000 -0.01049 -0.01419 -0.01097 0.00000 15 5YY 0.00000 -0.01049 -0.01419 -0.01097 0.00000 16 5ZZ 0.00000 0.02128 0.00365 0.04545 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00037 0.00000 0.00000 0.00000 -0.03033 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.22712 0.06784 0.03868 0.00000 21 2S 0.00000 0.50694 -0.15047 -0.07432 0.00000 22 2PX -0.00003 0.00000 0.00000 0.00000 0.57391 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.05824 0.11271 0.49306 0.00000 25 3S 0.00000 0.49778 -0.19351 -0.15115 0.00000 26 3PX 0.00032 0.00000 0.00000 0.00000 0.39425 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.04411 0.06555 0.33580 0.00000 29 4XX 0.00000 0.00371 -0.00118 0.00104 0.00000 30 4YY 0.00000 0.00371 -0.00118 0.00104 0.00000 31 4ZZ 0.00000 0.02889 0.01082 0.03525 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00034 0.00000 0.00000 0.00000 0.02005 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.44955 -0.33923 -0.33923 -0.15958 0.32434 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01838 -0.06909 2 2S 0.00000 0.00000 0.00000 0.07913 0.08005 3 2PX 0.00000 0.00000 -0.26209 0.00000 0.00000 4 2PY -0.13508 -0.26209 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.23872 0.02433 6 3S 0.00000 0.00000 0.00000 -0.20923 -1.41519 7 3PX 0.00000 0.00000 0.68652 0.00000 0.00000 8 3PY 0.34180 0.68652 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.63625 -0.06158 10 4S 0.00000 0.00000 0.00000 -0.09731 1.88630 11 4PX 0.00000 0.00000 0.32868 0.00000 0.00000 12 4PY 0.17758 0.32868 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.46148 -0.18214 14 5XX 0.00000 0.00000 0.00000 -0.03028 -0.04159 15 5YY 0.00000 0.00000 0.00000 -0.03028 -0.04159 16 5ZZ 0.00000 0.00000 0.00000 0.07446 -0.21961 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01428 0.00000 0.00000 19 5YZ -0.03033 0.01428 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 -0.04439 0.02312 21 2S 0.00000 0.00000 0.00000 0.07235 -0.05521 22 2PX 0.00000 0.00000 -0.36037 0.00000 0.00000 23 2PY 0.57391 -0.36037 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.45402 0.04027 25 3S 0.00000 0.00000 0.00000 0.30571 -0.27588 26 3PX 0.00000 0.00000 -0.26037 0.00000 0.00000 27 3PY 0.39425 -0.26037 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.39623 -0.18943 29 4XX 0.00000 0.00000 0.00000 -0.01639 0.01849 30 4YY 0.00000 0.00000 0.00000 -0.01639 0.01849 31 4ZZ 0.00000 0.00000 0.00000 -0.01048 -0.07102 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00006 0.00000 0.00000 34 4YZ 0.02005 0.00006 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.37960 0.41922 0.41922 0.74803 0.74803 1 1 Cl 1S -0.00556 0.00000 0.00000 0.00000 0.00000 2 2S 0.03378 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.29208 -0.01511 0.00000 4 2PY 0.00000 0.29208 0.00000 0.00000 -0.01511 5 2PZ 0.26921 0.00000 0.00000 0.00000 0.00000 6 3S -0.04271 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.13912 0.04961 0.00000 8 3PY 0.00000 -1.13912 0.00000 0.00000 0.04961 9 3PZ -1.06510 0.00000 0.00000 0.00000 0.00000 10 4S -0.14816 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.26660 0.00052 0.00000 12 4PY 0.00000 1.26660 0.00000 0.00000 0.00052 13 4PZ 1.43455 0.00000 0.00000 0.00000 0.00000 14 5XX -0.06329 0.00000 0.00000 0.00000 0.00000 15 5YY -0.06329 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.14362 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.04763 0.92055 0.00000 19 5YZ 0.00000 0.04763 0.00000 0.00000 0.92055 20 2 F 1S -0.02691 0.00000 0.00000 0.00000 0.00000 21 2S -0.08821 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.07299 0.29601 0.00000 23 2PY 0.00000 -0.07299 0.00000 0.00000 0.29601 24 2PZ -0.16872 0.00000 0.00000 0.00000 0.00000 25 3S 0.65641 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.08414 -0.22666 0.00000 27 3PY 0.00000 -0.08414 0.00000 0.00000 -0.22666 28 3PZ 0.20299 0.00000 0.00000 0.00000 0.00000 29 4XX -0.08837 0.00000 0.00000 0.00000 0.00000 30 4YY -0.08837 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.03064 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.01759 -0.13561 0.00000 34 4YZ 0.00000 -0.01759 0.00000 0.00000 -0.13561 21 22 23 24 25 V V V V V Eigenvalues -- 0.81811 0.81811 0.81814 1.09869 1.23413 1 1 Cl 1S 0.00000 0.00000 -0.01002 0.01404 0.00000 2 2S 0.00000 0.00000 0.02220 -0.00576 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01470 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.05686 0.05849 0.00000 6 3S 0.00000 0.00000 -0.19388 0.34500 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.08253 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.24960 -0.27315 0.00000 10 4S 0.00000 0.00000 0.13588 -0.48693 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.25108 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.22090 0.50046 0.00000 14 5XX 0.00000 0.86532 -0.40954 0.14228 0.00000 15 5YY 0.00000 -0.86532 -0.40954 0.14228 0.00000 16 5ZZ 0.00000 0.00000 0.80579 -0.25184 0.00000 17 5XY 0.99918 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.31997 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00562 -0.08773 0.00000 21 2S 0.00000 0.00000 -0.88019 -1.31144 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.88720 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.13591 0.67695 0.00000 25 3S 0.00000 0.00000 1.38210 2.82777 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 1.07739 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.04055 -0.58809 0.00000 29 4XX 0.00000 0.02544 -0.37332 -0.62157 0.00000 30 4YY 0.00000 -0.02544 -0.37332 -0.62157 0.00000 31 4ZZ 0.00000 0.00000 -0.26800 -0.61660 0.00000 32 4XY 0.02938 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.10806 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.23413 1.56534 1.83458 1.83458 1.87203 1 1 Cl 1S 0.00000 0.00898 0.00000 0.00000 0.00000 2 2S 0.00000 0.02788 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.01470 0.00000 0.00000 0.00000 0.01283 5 2PZ 0.00000 -0.00441 0.00000 0.00000 0.00000 6 3S 0.00000 0.33964 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.08253 0.00000 0.00000 0.00000 -0.01770 9 3PZ 0.00000 0.01934 0.00000 0.00000 0.00000 10 4S 0.00000 -0.83225 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.25108 0.00000 0.00000 0.00000 -0.12042 13 4PZ 0.00000 0.69313 0.00000 0.00000 0.00000 14 5XX 0.00000 0.16905 0.00000 -0.03681 0.00000 15 5YY 0.00000 0.16905 0.00000 0.03681 0.00000 16 5ZZ 0.00000 -0.38471 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.04250 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.31997 0.00000 0.00000 0.00000 0.26971 20 2 F 1S 0.00000 -0.08547 0.00000 0.00000 0.00000 21 2S 0.00000 -1.27338 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.88720 0.00000 0.00000 0.00000 -0.08589 24 2PZ 0.00000 -0.53707 0.00000 0.00000 0.00000 25 3S 0.00000 2.82137 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 1.07739 0.00000 0.00000 0.00000 0.12482 28 3PZ 0.00000 1.02239 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.26413 0.00000 0.86573 0.00000 30 4YY 0.00000 -0.26413 0.00000 -0.86573 0.00000 31 4ZZ 0.00000 -1.04891 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.99965 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.10806 0.00000 0.00000 0.00000 0.99590 31 32 33 34 V V V V Eigenvalues -- 1.87203 2.27772 3.67303 4.20234 1 1 Cl 1S 0.00000 -0.02815 0.01283 0.16924 2 2S 0.00000 0.15807 -0.02060 -0.79198 3 2PX 0.01283 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.12710 -0.01652 -0.02219 6 3S 0.00000 -0.54661 0.47476 5.48373 7 3PX -0.01770 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.47166 0.12519 0.08472 10 4S 0.00000 -0.49151 -0.61953 0.07652 11 4PX -0.12042 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.30681 0.49725 -0.02738 14 5XX 0.00000 0.52000 -0.06122 -2.41245 15 5YY 0.00000 0.52000 -0.06122 -2.41245 16 5ZZ 0.00000 -0.41377 -0.35060 -2.50568 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.26971 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00474 -0.57820 0.03751 21 2S 0.00000 -0.86047 -1.23175 -0.02534 22 2PX -0.08589 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.38396 -0.19762 -0.06466 25 3S 0.00000 1.49386 6.19868 -0.28807 26 3PX 0.12482 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.86011 0.54856 0.10748 29 4XX 0.00000 -0.58997 -2.36807 0.05247 30 4YY 0.00000 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0.00000 0.00000 0.00000 -0.00328 15 5YY -0.01773 0.00000 0.00000 0.00000 -0.00328 16 5ZZ -0.00409 0.00000 0.00000 0.00000 -0.00506 17 5XY 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00000 0.00000 0.00002 0.00020 21 2S -0.00152 0.00000 0.00000 0.00037 -0.00331 22 2PX 0.00000 -0.00113 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00113 0.00000 0.00000 24 2PZ 0.00099 0.00000 0.00000 0.03294 -0.00414 25 3S -0.01256 0.00000 0.00000 -0.01268 -0.00919 26 3PX 0.00000 -0.00835 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00835 0.00000 0.00000 28 3PZ 0.00096 0.00000 0.00000 0.10624 -0.01573 29 4XX -0.00004 0.00000 0.00000 0.00011 -0.00010 30 4YY -0.00004 0.00000 0.00000 0.00011 -0.00010 31 4ZZ 0.00197 0.00000 0.00000 0.00912 -0.00030 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00093 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00093 0.00000 0.00000 11 12 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0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00073 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00565 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00225 19 5YZ 0.00000 0.00000 0.00000 0.00225 20 2 F 1S -0.00001 0.00000 0.00000 0.00000 2.08772 21 2S 0.00055 0.00000 0.00000 0.00000 -0.05317 22 2PX 0.00000 0.00000 0.00052 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00052 0.00000 24 2PZ 0.00304 0.00000 0.00000 0.00000 0.00000 25 3S 0.00101 0.00000 0.00000 0.00000 -0.04026 26 3PX 0.00000 0.00000 0.00330 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00330 0.00000 28 3PZ 0.01103 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00001 0.00000 0.00000 0.00000 -0.00040 30 4YY 0.00001 0.00000 0.00000 0.00000 -0.00040 31 4ZZ 0.00121 0.00000 0.00000 0.00000 -0.00057 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00012 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 21 22 23 24 25 21 2S 0.57107 22 2PX 0.00000 0.91849 23 2PY 0.00000 0.00000 0.91849 24 2PZ 0.00000 0.00000 0.00000 0.51840 25 3S 0.44739 0.00000 0.00000 0.00000 0.61659 26 3PX 0.00000 0.31979 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.31979 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17536 0.00000 29 4XX 0.00163 0.00000 0.00000 0.00000 0.00255 30 4YY 0.00163 0.00000 0.00000 0.00000 0.00255 31 4ZZ 0.00916 0.00000 0.00000 0.00000 0.00970 32 4XY 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 3PX 0.44645 27 3PY 0.00000 0.44645 28 3PZ 0.00000 0.00000 0.23803 29 4XX 0.00000 0.00000 0.00000 0.00016 30 4YY 0.00000 0.00000 0.00000 0.00005 0.00016 31 4ZZ 0.00000 0.00000 0.00000 0.00013 0.00013 32 4XY 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 31 4ZZ 0.00453 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00080 34 4YZ 0.00000 0.00000 0.00000 0.00080 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98826 3 2PX 1.99335 4 2PY 1.99335 5 2PZ 1.98562 6 3S 1.53214 7 3PX 1.39708 8 3PY 1.39708 9 3PZ 0.62168 10 4S 0.49789 11 4PX 0.61115 12 4PY 0.61115 13 4PZ 0.13974 14 5XX -0.02430 15 5YY -0.02430 16 5ZZ 0.00824 17 5XY 0.00000 18 5XZ 0.00619 19 5YZ 0.00619 20 2 F 1S 1.99347 21 2S 0.97025 22 2PX 1.23600 23 2PY 1.23600 24 2PZ 0.73922 25 3S 0.98906 26 3PX 0.75365 27 3PY 0.75365 28 3PZ 0.53775 29 4XX 0.00421 30 4YY 0.00421 31 4ZZ 0.03820 32 4XY 0.00000 33 4XZ 0.00257 34 4YZ 0.00257 Condensed to atoms (all electrons): 1 2 1 Cl 16.636613 0.102569 2 F 0.102569 9.158250 Mulliken charges: 1 1 Cl 0.260819 2 F -0.260819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.260819 2 F -0.260819 Electronic spatial extent (au): = 102.8261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1457 Tot= 1.1457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1631 YY= -17.1631 ZZ= -15.4269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5787 YY= -0.5787 ZZ= 1.1574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4729 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2958 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2958 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9028 YYYY= -15.9028 ZZZZ= -69.1573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3009 XXZZ= -15.7520 YYZZ= -15.7520 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.574243667473D+01 E-N=-1.423020566251D+03 KE= 5.577269347818D+02 Symmetry A1 KE= 4.525574826229D+02 Symmetry A2 KE= 6.920709893998D-52 Symmetry B1 KE= 5.258472607947D+01 Symmetry B2 KE= 5.258472607947D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.635543 136.908198 2 O -24.744098 37.088112 3 O -9.544686 21.556552 4 O -7.314790 20.536475 5 O -7.296386 20.562992 6 O -7.296386 20.562992 7 O -1.189946 3.779461 8 O -0.839848 3.469518 9 O -0.507060 2.940425 10 O -0.449551 2.870332 11 O -0.449551 2.870332 12 O -0.339229 2.859039 13 O -0.339229 2.859039 14 V -0.159578 3.411341 15 V 0.324345 2.056190 16 V 0.379596 2.500729 17 V 0.419224 2.608647 18 V 0.419224 2.608647 19 V 0.748033 2.766554 20 V 0.748033 2.766554 21 V 0.818110 2.622631 22 V 0.818114 2.622631 23 V 0.818137 2.872007 24 V 1.098693 3.620918 25 V 1.234126 4.411270 26 V 1.234126 4.411270 27 V 1.565337 3.370624 28 V 1.834581 2.803527 29 V 1.834581 2.803527 30 V 1.872030 2.987408 31 V 1.872030 2.987408 32 V 2.277722 4.898219 33 V 3.673030 10.870594 34 V 4.202341 14.809257 Total kinetic energy from orbitals= 5.577269347818D+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: MG5715_ClF Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.61698 2 Cl 1 S Cor( 2S) 1.99999 -9.52645 3 Cl 1 S Val( 3S) 1.95438 -0.86348 4 Cl 1 S Ryd( 4S) 0.00248 0.40661 5 Cl 1 S Ryd( 5S) 0.00000 4.16365 6 Cl 1 px Cor( 2p) 2.00000 -7.29596 7 Cl 1 px Val( 3p) 1.99945 -0.36610 8 Cl 1 px Ryd( 4p) 0.00033 0.42523 9 Cl 1 py Cor( 2p) 2.00000 -7.29596 10 Cl 1 py Val( 3p) 1.99945 -0.36610 11 Cl 1 py Ryd( 4p) 0.00033 0.42523 12 Cl 1 pz Cor( 2p) 1.99999 -7.31373 13 Cl 1 pz Val( 3p) 0.75624 -0.31490 14 Cl 1 pz Ryd( 4p) 0.00375 0.46784 15 Cl 1 dxy Ryd( 3d) 0.00000 0.81942 16 Cl 1 dxz Ryd( 3d) 0.00195 0.83297 17 Cl 1 dyz Ryd( 3d) 0.00195 0.83297 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.81943 19 Cl 1 dz2 Ryd( 3d) 0.00372 1.02940 20 F 2 S Cor( 1S) 1.99999 -24.61830 21 F 2 S Val( 2S) 1.96252 -1.25418 22 F 2 S Ryd( 3S) 0.00076 1.46003 23 F 2 S Ryd( 4S) 0.00001 3.32788 24 F 2 px Val( 2p) 1.99727 -0.42086 25 F 2 px Ryd( 3p) 0.00004 1.19045 26 F 2 py Val( 2p) 1.99727 -0.42086 27 F 2 py Ryd( 3p) 0.00004 1.19045 28 F 2 pz Val( 2p) 1.31282 -0.40710 29 F 2 pz Ryd( 3p) 0.00003 1.47359 30 F 2 dxy Ryd( 3d) 0.00000 1.83327 31 F 2 dxz Ryd( 3d) 0.00096 1.82253 32 F 2 dyz Ryd( 3d) 0.00096 1.82253 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.83327 34 F 2 dz2 Ryd( 3d) 0.00331 1.98976 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.27601 9.99998 6.70952 0.01450 16.72399 F 2 -0.27601 1.99999 7.26989 0.00612 9.27601 ======================================================================= * Total * 0.00000 11.99997 13.97941 0.02062 26.00000 Natural Population -------------------------------------------------------- Core 11.99997 ( 99.9998% of 12) Valence 13.97941 ( 99.8529% of 14) Natural Minimal Basis 25.97938 ( 99.9207% of 26) Natural Rydberg Basis 0.02062 ( 0.0793% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.95)3p( 4.76)3d( 0.01) F 2 [core]2S( 1.96)2p( 5.31)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 25.99547 0.00453 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 13.99550 ( 99.968% of 14) ================== ============================ Total Lewis 25.99547 ( 99.983% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00453 ( 0.017% of 26) ================== ============================ Total non-Lewis 0.00453 ( 0.017% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 36.02%) 0.6002*Cl 1 s( 3.81%)p25.10( 95.68%)d 0.13( 0.50%) 0.0000 0.0000 0.1865 -0.0577 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9755 0.0719 0.0000 0.0000 0.0000 0.0000 0.0710 ( 63.98%) 0.7999* F 2 s( 5.17%)p18.30( 94.58%)d 0.05( 0.25%) 0.0000 0.2261 -0.0237 0.0002 0.0000 0.0000 0.0000 0.0000 0.9725 0.0031 0.0000 0.0000 0.0000 0.0000 0.0503 2. (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 3. (1.99999) 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 4. (2.00000) 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 5. (2.00000) 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 6. (1.99999) 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 7. (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 8. (1.99996) LP ( 1)Cl 1 s( 96.47%)p 0.04( 3.53%)d 0.00( 0.00%) 0.0000 0.0000 0.9822 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1879 0.0015 0.0000 0.0000 0.0000 0.0000 0.0029 9. (1.99978) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0000 10. (1.99978) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 11. (1.99987) LP ( 1) F 2 s( 94.86%)p 0.05( 5.14%)d 0.00( 0.00%) 0.0000 0.9740 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2266 0.0031 0.0000 0.0000 0.0000 0.0000 0.0043 12. (1.99806) 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 0.9998 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 13. (1.99806) LP ( 3) 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 0.9998 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 14. (0.00194) RY*( 1)Cl 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0000 15. (0.00194) RY*( 2)Cl 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0945 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 16. (0.00013) RY*( 3)Cl 1 s( 36.05%)p 0.41( 14.91%)d 1.36( 49.05%) 0.0000 0.0000 -0.0014 0.5958 0.0738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.3859 0.0000 0.0000 0.0000 0.0000 0.7003 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 18. (0.00000) RY*( 5)Cl 1 s( 6.37%)p13.35( 85.10%)d 1.34( 8.53%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 57.67%)p 0.01( 0.79%)d 0.72( 41.54%) 21. (0.00000) RY*( 8)Cl 1 s( 99.63%)p 0.00( 0.00%)d 0.00( 0.37%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 24. (0.00022) RY*( 1) F 2 s( 0.00%)p 1.00( 18.99%)d 4.26( 81.01%) 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.4355 0.0000 0.0000 0.0000 0.0000 0.0000 0.9000 0.0000 0.0000 0.0000 25. (0.00022) RY*( 2) F 2 s( 0.00%)p 1.00( 18.99%)d 4.26( 81.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.4355 0.0000 0.0000 0.0000 0.0000 0.9000 0.0000 0.0000 26. (0.00005) RY*( 3) F 2 s( 26.57%)p 0.01( 0.28%)d 2.75( 73.15%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 28. (0.00000) RY*( 5) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 77.29%)p 0.00( 0.00%)d 0.29( 22.71%) 31. (0.00000) RY*( 8) F 2 s( 96.10%)p 0.00( 0.01%)d 0.04( 3.89%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 81.04%)d 0.23( 18.96%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 63.98%) 0.7999*Cl 1 s( 3.81%)p25.10( 95.68%)d 0.13( 0.50%) ( 36.02%) -0.6002* F 2 s( 5.17%)p18.30( 94.58%)d 0.05( 0.25%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 1.54 1.26 0.039 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 1.54 1.26 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.64316 2. CR ( 1)Cl 1 2.00000 -101.61698 3. CR ( 2)Cl 1 1.99999 -9.52644 4. CR ( 3)Cl 1 2.00000 -7.29596 5. CR ( 4)Cl 1 2.00000 -7.29596 6. CR ( 5)Cl 1 1.99999 -7.31373 7. CR ( 1) F 2 1.99999 -24.61829 8. LP ( 1)Cl 1 1.99996 -0.85316 9. LP ( 2)Cl 1 1.99978 -0.36625 10. LP ( 3)Cl 1 1.99978 -0.36625 11. LP ( 1) F 2 1.99987 -1.20385 12. LP ( 2) F 2 1.99806 -0.42150 14(v) 13. LP ( 3) F 2 1.99806 -0.42150 15(v) 14. RY*( 1)Cl 1 0.00194 0.83577 15. RY*( 2)Cl 1 0.00194 0.83577 16. RY*( 3)Cl 1 0.00013 0.95260 17. RY*( 4)Cl 1 0.00000 0.42257 18. RY*( 5)Cl 1 0.00000 0.44520 19. RY*( 6)Cl 1 0.00000 0.81942 20. RY*( 7)Cl 1 0.00000 0.51729 21. RY*( 8)Cl 1 0.00000 4.13988 22. RY*( 9)Cl 1 0.00000 0.81943 23. RY*( 10)Cl 1 0.00000 0.42257 24. RY*( 1) F 2 0.00022 1.68646 25. RY*( 2) F 2 0.00022 1.68646 26. RY*( 3) F 2 0.00005 1.68301 27. RY*( 4) F 2 0.00000 1.32716 28. RY*( 5) F 2 0.00000 1.47221 29. RY*( 6) F 2 0.00000 1.83327 30. RY*( 7) F 2 0.00000 1.76217 31. RY*( 8) F 2 0.00000 3.33345 32. RY*( 9) F 2 0.00000 1.83327 33. RY*( 10) F 2 0.00000 1.32716 34. BD*( 1)Cl 1 - F 2 0.00000 -0.12655 ------------------------------- Total Lewis 25.99547 ( 99.9826%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00453 ( 0.0174%) ------------------------------- Total unit 1 26.00000 (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 0.000000000 0.000000000 -0.043223594 2 9 0.000000000 0.000000000 0.043223594 ------------------------------------------------------------------- Cartesian Forces: Max 0.043223594 RMS 0.024955154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043223594 RMS 0.043223594 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 R1 0.28630 ITU= 0 Eigenvalues --- 0.28630 RFO step: Lambda=-6.38328229D-03 EMin= 2.86299856D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10442589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34482 -0.04322 0.00000 -0.14768 -0.14768 3.19713 Item Value Threshold Converged? Maximum Force 0.043224 0.000450 NO RMS Force 0.043224 0.000300 NO Maximum Displacement 0.073840 0.001800 NO RMS Displacement 0.104426 0.001200 NO Predicted change in Energy=-3.261249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.573618 2 9 0 0.000000 0.000000 -1.118233 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.585641 2 9 0 0.000000 0.000000 -1.106210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.3425015 14.3425015 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 47.8553492538 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 34 RedAO= T EigKep= 2.18D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\MG5715_ClF.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) 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=1064758. 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) = -559.942317331 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0038 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 0.000000000 0.000000000 -0.013971458 2 9 0.000000000 0.000000000 0.013971458 ------------------------------------------------------------------- Cartesian Forces: Max 0.013971458 RMS 0.008066425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013971458 RMS 0.013971458 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= -4.38D-03 DEPred=-3.26D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4304D-01 Trust test= 1.34D+00 RLast= 1.48D-01 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R1 0.19808 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.19808 RFO step: Lambda= 0.00000000D+00 EMin= 1.98077165D-01 Quartic linear search produced a step of 0.36188. Iteration 1 RMS(Cart)= 0.03778993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19713 -0.01397 -0.05344 0.00000 -0.05344 3.14369 Item Value Threshold Converged? Maximum Force 0.013971 0.000450 NO RMS Force 0.013971 0.000300 NO Maximum Displacement 0.026722 0.001800 NO RMS Displacement 0.037790 0.001200 NO Predicted change in Energy=-4.638073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.559477 2 9 0 0.000000 0.000000 -1.104093 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.575851 2 9 0 0.000000 0.000000 -1.087719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8342940 14.8342940 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6688942472 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\MG5715_ClF.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) 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=1064758. 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) = -559.942695838 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0037 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 0.000000000 0.000000000 0.000168531 2 9 0.000000000 0.000000000 -0.000168531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168531 RMS 0.000097301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000168531 RMS 0.000168531 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.79D-04 DEPred=-4.64D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 7.4510D-01 1.6033D-01 Trust test= 8.16D-01 RLast= 5.34D-02 DXMaxT set to 4.43D-01 The second derivative matrix: R1 R1 0.26458 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.26458 RFO step: Lambda= 0.00000000D+00 EMin= 2.64580620D-01 Quartic linear search produced a step of -0.01107. Iteration 1 RMS(Cart)= 0.00041825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14369 0.00017 0.00059 0.00000 0.00059 3.14428 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-5.340112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6636 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.559477 2 9 0 0.000000 0.000000 -1.104093 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.575851 2 9 0 0.000000 0.000000 -1.087719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8342940 14.8342940 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63070 -24.74415 -9.54054 -7.31065 -7.29210 Alpha occ. eigenvalues -- -7.29210 -1.21890 -0.83305 -0.52326 -0.46728 Alpha occ. eigenvalues -- -0.46728 -0.32847 -0.32847 Alpha virt. eigenvalues -- -0.12121 0.32015 0.38373 0.41872 0.41872 Alpha virt. eigenvalues -- 0.74340 0.74340 0.81964 0.81964 0.86648 Alpha virt. eigenvalues -- 1.12584 1.24290 1.24290 1.57386 1.82421 Alpha virt. eigenvalues -- 1.82421 1.90421 1.90421 2.45293 3.72143 Alpha virt. eigenvalues -- 4.23972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63070 -24.74415 -9.54054 -7.31065 -7.29210 1 1 Cl 1S 0.99600 -0.00001 -0.28471 -0.00234 0.00000 2 2S 0.01516 0.00003 1.02231 0.00864 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99133 5 2PZ -0.00006 0.00011 -0.00785 0.99037 0.00000 6 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02748 9 3PZ 0.00000 -0.00029 -0.00140 0.03090 0.00000 10 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00724 13 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 14 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 15 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 16 5ZZ 0.00759 0.00065 -0.01492 -0.00263 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00052 20 2 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 21 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 24 2PZ 0.00004 0.00068 0.00013 -0.00043 0.00000 25 3S -0.00016 0.01484 0.00074 0.00186 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00021 28 3PZ 0.00002 -0.00012 -0.00154 0.00399 0.00000 29 4XX 0.00008 -0.00790 0.00009 -0.00105 0.00000 30 4YY 0.00008 -0.00790 0.00009 -0.00105 0.00000 31 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 6 7 8 9 10 O O O O O Eigenvalues -- -7.29210 -1.21890 -0.83305 -0.52326 -0.46728 1 1 Cl 1S 0.00000 0.02108 0.08196 -0.02049 0.00000 2 2S 0.00000 -0.09386 -0.36587 0.09636 0.00000 3 2PX 0.99133 0.00000 0.00000 0.00000 -0.13698 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.04543 0.00022 0.18397 0.00000 6 3S 0.00000 0.17863 0.76555 -0.19590 0.00000 7 3PX 0.02748 0.00000 0.00000 0.00000 0.34525 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.09450 -0.00455 -0.46011 0.00000 10 4S 0.00000 0.03436 0.27404 -0.17158 0.00000 11 4PX -0.00724 0.00000 0.00000 0.00000 0.16957 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00194 0.01858 -0.11695 0.00000 14 5XX 0.00000 -0.01387 -0.01341 -0.01326 0.00000 15 5YY 0.00000 -0.01387 -0.01341 -0.01326 0.00000 16 5ZZ 0.00000 0.02799 0.00385 0.05193 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00052 0.00000 0.00000 0.00000 -0.03836 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.22156 0.08106 0.04259 0.00000 21 2S 0.00000 0.49568 -0.17806 -0.07887 0.00000 22 2PX -0.00002 0.00000 0.00000 0.00000 0.56808 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.07819 0.14015 0.49354 0.00000 25 3S 0.00000 0.47741 -0.23731 -0.16655 0.00000 26 3PX 0.00021 0.00000 0.00000 0.00000 0.39018 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.05372 0.07759 0.32952 0.00000 29 4XX 0.00000 0.00450 -0.00088 0.00203 0.00000 30 4YY 0.00000 0.00450 -0.00088 0.00203 0.00000 31 4ZZ 0.00000 0.03307 0.01237 0.03801 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00053 0.00000 0.00000 0.00000 0.02529 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.46728 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0.00000 0.00000 0.00000 0.08051 -0.02989 22 2PX 0.00000 0.00000 -0.36775 0.00000 0.00000 23 2PY 0.56808 -0.36775 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.44054 0.08838 25 3S 0.00000 0.00000 0.00000 0.41351 -0.40888 26 3PX 0.00000 0.00000 -0.27171 0.00000 0.00000 27 3PY 0.39018 -0.27171 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.41141 -0.18281 29 4XX 0.00000 0.00000 0.00000 -0.02320 0.03286 30 4YY 0.00000 0.00000 0.00000 -0.02320 0.03286 31 4ZZ 0.00000 0.00000 0.00000 -0.01533 -0.06490 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00082 0.00000 0.00000 34 4YZ 0.02529 -0.00082 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.38373 0.41872 0.41872 0.74340 0.74340 1 1 Cl 1S -0.01170 0.00000 0.00000 0.00000 0.00000 2 2S 0.03539 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.29054 -0.02598 0.00000 4 2PY 0.00000 0.29054 0.00000 0.00000 -0.02598 5 2PZ 0.27769 0.00000 0.00000 0.00000 0.00000 6 3S -0.17528 0.00000 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0.00000 0.00000 -0.22314 28 3PZ 0.12511 0.00000 0.00000 0.00000 0.00000 29 4XX -0.08489 0.00000 0.00000 0.00000 0.00000 30 4YY -0.08489 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.01627 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.03011 -0.15403 0.00000 34 4YZ 0.00000 -0.03011 0.00000 0.00000 -0.15403 21 22 23 24 25 V V V V V Eigenvalues -- 0.81964 0.81964 0.86648 1.12584 1.24290 1 1 Cl 1S 0.00000 0.00000 -0.00662 0.01342 0.00000 2 2S 0.00000 0.00000 0.00956 0.00096 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01337 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.02880 0.05583 0.00000 6 3S 0.00000 0.00000 -0.14013 0.33218 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.07391 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.15155 -0.27859 0.00000 10 4S 0.00000 0.00000 0.11550 -0.50869 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.26814 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.16143 0.51609 0.00000 14 5XX 0.00000 0.86444 -0.41929 0.19876 0.00000 15 5YY 0.00000 -0.86444 -0.41929 0.19876 0.00000 16 5ZZ 0.00000 0.00000 0.81131 -0.31566 0.00000 17 5XY 0.99816 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.33466 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00761 -0.08428 0.00000 21 2S 0.00000 0.00000 -0.97502 -1.15443 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.87749 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.06325 0.72067 0.00000 25 3S 0.00000 0.00000 1.54898 2.58320 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 1.08886 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.15885 -0.63118 0.00000 29 4XX 0.00000 0.03692 -0.41156 -0.56137 0.00000 30 4YY 0.00000 -0.03692 -0.41156 -0.56137 0.00000 31 4ZZ 0.00000 0.00000 -0.32565 -0.53842 0.00000 32 4XY 0.04263 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.14198 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.24290 1.57386 1.82421 1.82421 1.90421 1 1 Cl 1S 0.00000 0.00885 0.00000 0.00000 0.00000 2 2S 0.00000 0.02432 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.02434 4 2PY -0.01337 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00585 0.00000 0.00000 0.00000 6 3S 0.00000 0.32333 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.06013 8 3PY 0.07391 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.06265 0.00000 0.00000 0.00000 10 4S 0.00000 -0.93485 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.11863 12 4PY -0.26814 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.76135 0.00000 0.00000 0.00000 14 5XX 0.00000 0.16005 -0.05574 0.00000 0.00000 15 5YY 0.00000 0.16005 0.05574 0.00000 0.00000 16 5ZZ 0.00000 -0.37481 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06437 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.34950 19 5YZ 0.33466 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.09586 0.00000 0.00000 0.00000 21 2S 0.00000 -1.39282 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.11553 23 2PY -0.87749 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.48754 0.00000 0.00000 0.00000 25 3S 0.00000 3.15164 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.17744 27 3PY 1.08886 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.03252 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.30603 0.86544 0.00000 0.00000 30 4YY 0.00000 -0.30603 -0.86544 0.00000 0.00000 31 4ZZ 0.00000 -1.09389 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.99933 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.99688 34 4YZ -0.14198 0.00000 0.00000 0.00000 0.00000 31 32 33 34 V V V V Eigenvalues -- 1.90421 2.45293 3.72143 4.23972 1 1 Cl 1S 0.00000 -0.03552 0.00994 0.16824 2 2S 0.00000 0.17642 -0.01689 -0.78815 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.02434 0.00000 0.00000 0.00000 5 2PZ 0.00000 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0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00090 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00757 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00359 19 5YZ 0.00000 0.00000 0.00000 0.00359 20 2 F 1S -0.00003 0.00000 0.00000 0.00000 2.08725 21 2S 0.00120 0.00000 0.00000 0.00000 -0.05283 22 2PX 0.00000 0.00000 0.00117 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00117 0.00000 24 2PZ 0.00554 0.00000 0.00000 0.00000 0.00000 25 3S 0.00161 0.00000 0.00000 0.00000 -0.04029 26 3PX 0.00000 0.00000 0.00539 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00539 0.00000 28 3PZ 0.01449 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00003 0.00000 0.00000 0.00000 -0.00041 30 4YY 0.00003 0.00000 0.00000 0.00000 -0.00041 31 4ZZ 0.00198 0.00000 0.00000 0.00000 -0.00059 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00029 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 21 22 23 24 25 21 2S 0.56801 22 2PX 0.00000 0.91591 23 2PY 0.00000 0.00000 0.91591 24 2PZ 0.00000 0.00000 0.00000 0.53867 25 3S 0.44638 0.00000 0.00000 0.00000 0.62440 26 3PX 0.00000 0.32127 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.32127 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17753 0.00000 29 4XX 0.00186 0.00000 0.00000 0.00000 0.00270 30 4YY 0.00186 0.00000 0.00000 0.00000 0.00270 31 4ZZ 0.00987 0.00000 0.00000 0.00000 0.00908 32 4XY 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 3PX 0.45215 27 3PY 0.00000 0.45215 28 3PZ 0.00000 0.00000 0.23501 29 4XX 0.00000 0.00000 0.00000 0.00018 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 31 4ZZ 0.00000 0.00000 0.00000 0.00018 0.00018 32 4XY 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 31 4ZZ 0.00553 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00128 34 4YZ 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98818 3 2PX 1.99335 4 2PY 1.99335 5 2PZ 1.98552 6 3S 1.52043 7 3PX 1.39835 8 3PY 1.39835 9 3PZ 0.63265 10 4S 0.49815 11 4PX 0.60838 12 4PY 0.60838 13 4PZ 0.10523 14 5XX -0.02303 15 5YY -0.02303 16 5ZZ 0.01381 17 5XY 0.00000 18 5XZ 0.01043 19 5YZ 0.01043 20 2 F 1S 1.99343 21 2S 0.96667 22 2PX 1.23324 23 2PY 1.23324 24 2PZ 0.77264 25 3S 0.98307 26 3PX 0.75229 27 3PY 0.75229 28 3PZ 0.53491 29 4XX 0.00485 30 4YY 0.00485 31 4ZZ 0.04301 32 4XY 0.00000 33 4XZ 0.00396 34 4YZ 0.00396 Condensed to atoms (all electrons): 1 2 1 Cl 16.633891 0.083705 2 F 0.083705 9.198698 Mulliken charges: 1 1 Cl 0.282403 2 F -0.282403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.282403 2 F -0.282403 Electronic spatial extent (au): = 95.1276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9773 Tot= 0.9773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1088 YY= -17.1088 ZZ= -15.5097 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5330 YY= -0.5330 ZZ= 1.0661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3786 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8620 YYYY= -15.8620 ZZZZ= -62.5735 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2873 XXZZ= -14.4609 YYZZ= -14.4609 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.866889424718D+01 E-N=-1.428944680710D+03 KE= 5.578706774230D+02 Symmetry A1 KE= 4.526836434903D+02 Symmetry A2 KE=-2.748985295845D-51 Symmetry B1 KE= 5.259351696635D+01 Symmetry B2 KE= 5.259351696635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630704 136.907991 2 O -24.744150 37.086586 3 O -9.540538 21.555689 4 O -7.310655 20.531012 5 O -7.292100 20.562400 6 O -7.292100 20.562400 7 O -1.218896 3.708242 8 O -0.833053 3.531180 9 O -0.523257 3.021122 10 O -0.467275 2.842416 11 O -0.467275 2.842416 12 O -0.328470 2.891942 13 O -0.328470 2.891942 14 V -0.121207 3.374110 15 V 0.320150 2.043661 16 V 0.383729 2.667573 17 V 0.418716 2.581489 18 V 0.418716 2.581489 19 V 0.743396 2.823127 20 V 0.743396 2.823127 21 V 0.819640 2.619989 22 V 0.819643 2.619989 23 V 0.866484 2.870173 24 V 1.125838 3.833276 25 V 1.242900 4.358550 26 V 1.242900 4.358550 27 V 1.573859 3.245974 28 V 1.824213 2.807821 29 V 1.824213 2.807821 30 V 1.904211 3.104477 31 V 1.904211 3.104477 32 V 2.452934 5.456737 33 V 3.721434 10.990841 34 V 4.239716 14.740604 Total kinetic energy from orbitals= 5.578706774230D+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: MG5715_ClF Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.36264 2 Cl 1 S Cor( 2S) 1.99999 -10.75368 3 Cl 1 S Val( 3S) 1.93564 -0.86820 4 Cl 1 S Ryd( 4S) 0.00439 0.41429 5 Cl 1 S Ryd( 5S) 0.00000 4.18469 6 Cl 1 px Cor( 2p) 2.00000 -7.29131 7 Cl 1 px Val( 3p) 1.99914 -0.36294 8 Cl 1 px Ryd( 4p) 0.00051 0.42525 9 Cl 1 py Cor( 2p) 2.00000 -7.29131 10 Cl 1 py Val( 3p) 1.99914 -0.36294 11 Cl 1 py Ryd( 4p) 0.00051 0.42525 12 Cl 1 pz Cor( 2p) 1.99999 -7.30876 13 Cl 1 pz Val( 3p) 0.73427 -0.30044 14 Cl 1 pz Ryd( 4p) 0.00587 0.47963 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82251 16 Cl 1 dxz Ryd( 3d) 0.00318 0.85901 17 Cl 1 dyz Ryd( 3d) 0.00318 0.85901 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82252 19 Cl 1 dz2 Ryd( 3d) 0.00518 1.08737 20 F 2 S Cor( 1S) 1.99999 -24.60592 21 F 2 S Val( 2S) 1.94566 -1.26478 22 F 2 S Ryd( 3S) 0.00110 1.66588 23 F 2 S Ryd( 4S) 0.00002 3.21804 24 F 2 px Val( 2p) 1.99545 -0.42995 25 F 2 px Ryd( 3p) 0.00007 1.19562 26 F 2 py Val( 2p) 1.99545 -0.42995 27 F 2 py Ryd( 3p) 0.00007 1.19562 28 F 2 pz Val( 2p) 1.36294 -0.42404 29 F 2 pz Ryd( 3p) 0.00003 1.52302 30 F 2 dxy Ryd( 3d) 0.00000 1.82134 31 F 2 dxz Ryd( 3d) 0.00164 1.82570 32 F 2 dyz Ryd( 3d) 0.00164 1.82570 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.82134 34 F 2 dz2 Ryd( 3d) 0.00494 2.07722 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.30901 9.99997 6.66819 0.02283 16.69099 F 2 -0.30901 1.99999 7.29951 0.00951 9.30901 ======================================================================= * Total * 0.00000 11.99996 13.96770 0.03235 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96770 ( 99.7693% of 14) Natural Minimal Basis 25.96765 ( 99.8756% of 26) Natural Rydberg Basis 0.03235 ( 0.1244% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 0.01) F 2 [core]2S( 1.95)2p( 5.35)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.99262 0.00738 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99266 ( 99.948% of 14) ================== ============================ Total Lewis 25.99262 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00738 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00738 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 34.26%) 0.5853*Cl 1 s( 5.38%)p17.45( 93.87%)d 0.14( 0.75%) 0.0000 0.0000 0.2183 -0.0783 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9645 0.0922 0.0000 0.0000 0.0000 0.0000 0.0864 ( 65.74%) 0.8108* F 2 s( 7.87%)p11.66( 91.76%)d 0.05( 0.37%) 0.0000 0.2792 -0.0279 0.0004 0.0000 0.0000 0.0000 0.0000 0.9579 0.0008 0.0000 0.0000 0.0000 0.0000 0.0610 2. (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 3. (1.99999) 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 4. (2.00000) 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 5. (2.00000) 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 6. (1.99999) 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 7. (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 8. (1.99996) LP ( 1)Cl 1 s( 95.15%)p 0.05( 4.84%)d 0.00( 0.00%) 0.0000 0.0000 0.9755 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2201 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 9. (1.99965) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 10. (1.99965) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 11. (1.99978) LP ( 1) F 2 s( 92.17%)p 0.08( 7.83%)d 0.00( 0.00%) 0.0000 0.9600 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2798 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 12. (1.99681) 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 0.9997 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 13. (1.99681) LP ( 3) 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 0.9997 0.0003 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 14. (0.00319) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.14%)d87.00( 98.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0000 0.0000 0.0000 15. (0.00319) RY*( 2)Cl 1 s( 0.00%)p 1.00( 1.14%)d87.00( 98.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1066 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0000 0.0000 16. (0.00022) RY*( 3)Cl 1 s( 53.44%)p 0.36( 19.43%)d 0.51( 27.13%) 0.0000 0.0000 0.0074 0.7275 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0526 -0.4377 0.0000 0.0000 0.0000 0.0000 0.5208 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 18. (0.00000) RY*( 5)Cl 1 s( 13.03%)p 6.18( 80.55%)d 0.49( 6.42%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 33.21%)p 0.04( 1.30%)d 1.97( 65.49%) 24. (0.00035) RY*( 1) F 2 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.4465 0.0000 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 0.0000 25. (0.00035) RY*( 2) F 2 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.4465 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 26. (0.00006) RY*( 3) F 2 s( 46.36%)p 0.10( 4.60%)d 1.06( 49.04%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 80.08%)d 0.25( 19.92%) 28. (0.00000) RY*( 5) F 2 s( 1.78%)p53.87( 95.70%)d 1.42( 2.53%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 67.41%)p 0.00( 0.03%)d 0.48( 32.56%) 31. (0.00001) RY*( 8) F 2 s( 84.41%)p 0.00( 0.09%)d 0.18( 15.50%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 80.08%)d 0.25( 19.92%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 65.74%) 0.8108*Cl 1 s( 5.38%)p17.45( 93.87%)d 0.14( 0.75%) ( 34.26%) -0.5853* F 2 s( 7.87%)p11.66( 91.76%)d 0.05( 0.37%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 2.57 1.28 0.051 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 2.57 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.72594 2. CR ( 1)Cl 1 2.00000 -100.36264 3. CR ( 2)Cl 1 1.99999 -10.75368 4. CR ( 3)Cl 1 2.00000 -7.29131 5. CR ( 4)Cl 1 2.00000 -7.29131 6. CR ( 5)Cl 1 1.99999 -7.30876 7. CR ( 1) F 2 1.99999 -24.60592 8. LP ( 1)Cl 1 1.99996 -0.85484 9. LP ( 2)Cl 1 1.99965 -0.36316 10. LP ( 3)Cl 1 1.99965 -0.36316 11. LP ( 1) F 2 1.99978 -1.18892 12. LP ( 2) F 2 1.99681 -0.43097 14(v) 13. LP ( 3) F 2 1.99681 -0.43097 15(v) 14. RY*( 1)Cl 1 0.00319 0.84533 15. RY*( 2)Cl 1 0.00319 0.84533 16. RY*( 3)Cl 1 0.00022 0.83179 17. RY*( 4)Cl 1 0.00000 0.43914 18. RY*( 5)Cl 1 0.00000 0.45414 19. RY*( 6)Cl 1 0.00000 0.82251 20. RY*( 7)Cl 1 0.00000 4.15133 21. RY*( 8)Cl 1 0.00000 0.43914 22. RY*( 9)Cl 1 0.00000 0.82252 23. RY*( 10)Cl 1 0.00000 0.70648 24. RY*( 1) F 2 0.00035 1.67471 25. RY*( 2) F 2 0.00035 1.67471 26. RY*( 3) F 2 0.00006 1.63424 27. RY*( 4) F 2 0.00000 1.34763 28. RY*( 5) F 2 0.00000 1.57828 29. RY*( 6) F 2 0.00000 1.82134 30. RY*( 7) F 2 0.00000 2.09404 31. RY*( 8) F 2 0.00001 3.17722 32. RY*( 9) F 2 0.00000 1.82134 33. RY*( 10) F 2 0.00000 1.34763 34. BD*( 1)Cl 1 - F 2 0.00000 -0.06514 ------------------------------- Total Lewis 25.99262 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00738 ( 0.0284%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|Cl1F1|MG5715|16- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||MG5715_ClF||0,1|Cl,0.,0.,0.5594773153|F,0. ,0.,-1.1040926953||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9426958 |RMSD=2.150e-009|RMSF=9.730e-005|Dipole=0.,0.,0.3844818|Quadrupole=-0. 3962915,-0.3962915,0.792583,0.,0.,0.|PG=C*V [C*(F1Cl1)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 16 13:27:33 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\MG5715_ClF.chk" ---------- MG5715_ClF ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.5594773153 F,0,0.,0.,-1.1040926953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6636 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.559477 2 9 0 0.000000 0.000000 -1.104093 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.575851 2 9 0 0.000000 0.000000 -1.087719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8342940 14.8342940 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6688942472 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\MG5715_ClF.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. 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) = -559.942695838 A.U. after 1 cycles NFock= 1 Conv=0.87D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 34 NOA= 13 NOB= 13 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=1040042. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.03D-15 1.11D-08 XBig12= 1.61D+01 3.84D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.03D-15 1.11D-08 XBig12= 3.79D+00 7.76D-01. 6 vectors produced by pass 2 Test12= 3.03D-15 1.11D-08 XBig12= 1.60D-01 2.08D-01. 6 vectors produced by pass 3 Test12= 3.03D-15 1.11D-08 XBig12= 6.97D-03 2.73D-02. 6 vectors produced by pass 4 Test12= 3.03D-15 1.11D-08 XBig12= 1.45D-05 1.78D-03. 4 vectors produced by pass 5 Test12= 3.03D-15 1.11D-08 XBig12= 1.66D-08 5.79D-05. 4 vectors produced by pass 6 Test12= 3.03D-15 1.11D-08 XBig12= 1.09D-11 1.25D-06. 1 vectors produced by pass 7 Test12= 3.03D-15 1.11D-08 XBig12= 4.84D-15 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 10.54 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63070 -24.74415 -9.54054 -7.31065 -7.29210 Alpha occ. eigenvalues -- -7.29210 -1.21890 -0.83305 -0.52326 -0.46728 Alpha occ. eigenvalues -- -0.46728 -0.32847 -0.32847 Alpha virt. eigenvalues -- -0.12121 0.32015 0.38373 0.41872 0.41872 Alpha virt. eigenvalues -- 0.74340 0.74340 0.81964 0.81964 0.86648 Alpha virt. eigenvalues -- 1.12584 1.24290 1.24290 1.57386 1.82421 Alpha virt. eigenvalues -- 1.82421 1.90421 1.90421 2.45293 3.72143 Alpha virt. eigenvalues -- 4.23972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63070 -24.74415 -9.54054 -7.31065 -7.29210 1 1 Cl 1S 0.99600 -0.00001 -0.28471 -0.00234 0.00000 2 2S 0.01516 0.00003 1.02231 0.00864 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99133 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 0.00011 -0.00785 0.99037 0.00000 6 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02748 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00029 -0.00140 0.03090 0.00000 10 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00724 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 14 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 15 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 16 5ZZ 0.00759 0.00065 -0.01492 -0.00263 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00052 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 21 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00004 0.00068 0.00013 -0.00043 0.00000 25 3S -0.00016 0.01484 0.00074 0.00186 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00021 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00002 -0.00012 -0.00154 0.00399 0.00000 29 4XX 0.00008 -0.00790 0.00009 -0.00105 0.00000 30 4YY 0.00008 -0.00790 0.00009 -0.00105 0.00000 31 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00053 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.29210 -1.21890 -0.83305 -0.52326 -0.46728 1 1 Cl 1S 0.00000 0.02108 0.08196 -0.02049 0.00000 2 2S 0.00000 -0.09386 -0.36587 0.09636 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.13698 4 2PY 0.99133 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.04543 0.00022 0.18397 0.00000 6 3S 0.00000 0.17863 0.76555 -0.19590 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.34525 8 3PY 0.02748 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.09450 -0.00455 -0.46011 0.00000 10 4S 0.00000 0.03436 0.27404 -0.17158 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.16957 12 4PY -0.00724 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00194 0.01858 -0.11695 0.00000 14 5XX 0.00000 -0.01387 -0.01341 -0.01326 0.00000 15 5YY 0.00000 -0.01387 -0.01341 -0.01326 0.00000 16 5ZZ 0.00000 0.02799 0.00385 0.05193 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03836 19 5YZ -0.00052 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.22156 0.08106 0.04259 0.00000 21 2S 0.00000 0.49568 -0.17806 -0.07887 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.56808 23 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.07819 0.14015 0.49354 0.00000 25 3S 0.00000 0.47741 -0.23731 -0.16655 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.39018 27 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.05372 0.07759 0.32952 0.00000 29 4XX 0.00000 0.00450 -0.00088 0.00203 0.00000 30 4YY 0.00000 0.00450 -0.00088 0.00203 0.00000 31 4ZZ 0.00000 0.03307 0.01237 0.03801 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.02529 34 4YZ -0.00053 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.46728 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13 14 15 11 4PX 0.28181 12 4PY 0.00000 0.28181 13 4PZ 0.00000 0.00000 0.02815 14 5XX 0.00000 0.00000 0.00000 0.00177 15 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 16 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 17 5XY 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00035 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00394 -0.00003 -0.00003 22 2PX -0.00320 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00320 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.01029 -0.00012 -0.00012 25 3S 0.00000 0.00000 -0.01700 -0.00016 -0.00016 26 3PX -0.01402 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01402 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.02126 -0.00201 -0.00201 29 4XX 0.00000 0.00000 0.00017 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00017 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00323 -0.00013 -0.00013 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00090 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00090 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00757 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00359 19 5YZ 0.00000 0.00000 0.00000 0.00359 20 2 F 1S -0.00003 0.00000 0.00000 0.00000 2.08725 21 2S 0.00120 0.00000 0.00000 0.00000 -0.05283 22 2PX 0.00000 0.00000 0.00117 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00117 0.00000 24 2PZ 0.00554 0.00000 0.00000 0.00000 0.00000 25 3S 0.00161 0.00000 0.00000 0.00000 -0.04029 26 3PX 0.00000 0.00000 0.00539 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00539 0.00000 28 3PZ 0.01449 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00003 0.00000 0.00000 0.00000 -0.00041 30 4YY 0.00003 0.00000 0.00000 0.00000 -0.00041 31 4ZZ 0.00198 0.00000 0.00000 0.00000 -0.00059 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00029 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 21 22 23 24 25 21 2S 0.56801 22 2PX 0.00000 0.91591 23 2PY 0.00000 0.00000 0.91591 24 2PZ 0.00000 0.00000 0.00000 0.53867 25 3S 0.44638 0.00000 0.00000 0.00000 0.62440 26 3PX 0.00000 0.32127 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.32127 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17753 0.00000 29 4XX 0.00186 0.00000 0.00000 0.00000 0.00270 30 4YY 0.00186 0.00000 0.00000 0.00000 0.00270 31 4ZZ 0.00987 0.00000 0.00000 0.00000 0.00908 32 4XY 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 3PX 0.45215 27 3PY 0.00000 0.45215 28 3PZ 0.00000 0.00000 0.23501 29 4XX 0.00000 0.00000 0.00000 0.00018 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 31 4ZZ 0.00000 0.00000 0.00000 0.00018 0.00018 32 4XY 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 31 4ZZ 0.00553 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00128 34 4YZ 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98818 3 2PX 1.99335 4 2PY 1.99335 5 2PZ 1.98552 6 3S 1.52043 7 3PX 1.39835 8 3PY 1.39835 9 3PZ 0.63265 10 4S 0.49815 11 4PX 0.60838 12 4PY 0.60838 13 4PZ 0.10523 14 5XX -0.02303 15 5YY -0.02303 16 5ZZ 0.01381 17 5XY 0.00000 18 5XZ 0.01043 19 5YZ 0.01043 20 2 F 1S 1.99343 21 2S 0.96667 22 2PX 1.23324 23 2PY 1.23324 24 2PZ 0.77264 25 3S 0.98307 26 3PX 0.75229 27 3PY 0.75229 28 3PZ 0.53491 29 4XX 0.00485 30 4YY 0.00485 31 4ZZ 0.04301 32 4XY 0.00000 33 4XZ 0.00396 34 4YZ 0.00396 Condensed to atoms (all electrons): 1 2 1 Cl 16.633891 0.083705 2 F 0.083705 9.198698 Mulliken charges: 1 1 Cl 0.282403 2 F -0.282403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.282403 2 F -0.282403 APT charges: 1 1 Cl 0.209958 2 F -0.209958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.209958 2 F -0.209958 Electronic spatial extent (au): = 95.1276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9773 Tot= 0.9773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1088 YY= -17.1088 ZZ= -15.5097 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5330 YY= -0.5330 ZZ= 1.0661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3786 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8620 YYYY= -15.8620 ZZZZ= -62.5735 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2873 XXZZ= -14.4609 YYZZ= -14.4609 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.866889424718D+01 E-N=-1.428944680907D+03 KE= 5.578706775175D+02 Symmetry A1 KE= 4.526836435342D+02 Symmetry A2 KE= 3.095641423581D-51 Symmetry B1 KE= 5.259351699167D+01 Symmetry B2 KE= 5.259351699167D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630704 136.907991 2 O -24.744150 37.086586 3 O -9.540538 21.555689 4 O -7.310655 20.531012 5 O -7.292100 20.562400 6 O -7.292100 20.562400 7 O -1.218896 3.708242 8 O -0.833053 3.531180 9 O -0.523257 3.021122 10 O -0.467275 2.842416 11 O -0.467275 2.842416 12 O -0.328470 2.891942 13 O -0.328470 2.891942 14 V -0.121207 3.374110 15 V 0.320150 2.043661 16 V 0.383729 2.667573 17 V 0.418716 2.581489 18 V 0.418716 2.581489 19 V 0.743396 2.823127 20 V 0.743396 2.823127 21 V 0.819640 2.619989 22 V 0.819643 2.619989 23 V 0.866484 2.870173 24 V 1.125838 3.833276 25 V 1.242900 4.358550 26 V 1.242900 4.358550 27 V 1.573859 3.245974 28 V 1.824213 2.807821 29 V 1.824213 2.807821 30 V 1.904211 3.104477 31 V 1.904211 3.104477 32 V 2.452934 5.456737 33 V 3.721434 10.990841 34 V 4.239716 14.740604 Total kinetic energy from orbitals= 5.578706775175D+02 Exact polarizability: 7.373 0.000 7.373 0.000 0.000 16.867 Approx polarizability: 9.248 0.000 9.248 0.000 0.000 29.776 ******************************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: MG5715_ClF Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.36264 2 Cl 1 S Cor( 2S) 1.99999 -10.75368 3 Cl 1 S Val( 3S) 1.93564 -0.86820 4 Cl 1 S Ryd( 4S) 0.00439 0.41429 5 Cl 1 S Ryd( 5S) 0.00000 4.18469 6 Cl 1 px Cor( 2p) 2.00000 -7.29131 7 Cl 1 px Val( 3p) 1.99914 -0.36294 8 Cl 1 px Ryd( 4p) 0.00051 0.42525 9 Cl 1 py Cor( 2p) 2.00000 -7.29131 10 Cl 1 py Val( 3p) 1.99914 -0.36294 11 Cl 1 py Ryd( 4p) 0.00051 0.42525 12 Cl 1 pz Cor( 2p) 1.99999 -7.30876 13 Cl 1 pz Val( 3p) 0.73427 -0.30044 14 Cl 1 pz Ryd( 4p) 0.00587 0.47963 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82251 16 Cl 1 dxz Ryd( 3d) 0.00318 0.85901 17 Cl 1 dyz Ryd( 3d) 0.00318 0.85901 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82252 19 Cl 1 dz2 Ryd( 3d) 0.00518 1.08737 20 F 2 S Cor( 1S) 1.99999 -24.60592 21 F 2 S Val( 2S) 1.94566 -1.26478 22 F 2 S Ryd( 3S) 0.00110 1.66588 23 F 2 S Ryd( 4S) 0.00002 3.21804 24 F 2 px Val( 2p) 1.99545 -0.42995 25 F 2 px Ryd( 3p) 0.00007 1.19562 26 F 2 py Val( 2p) 1.99545 -0.42995 27 F 2 py Ryd( 3p) 0.00007 1.19562 28 F 2 pz Val( 2p) 1.36294 -0.42404 29 F 2 pz Ryd( 3p) 0.00003 1.52302 30 F 2 dxy Ryd( 3d) 0.00000 1.82134 31 F 2 dxz Ryd( 3d) 0.00164 1.82570 32 F 2 dyz Ryd( 3d) 0.00164 1.82570 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.82134 34 F 2 dz2 Ryd( 3d) 0.00494 2.07722 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.30901 9.99997 6.66819 0.02283 16.69099 F 2 -0.30901 1.99999 7.29951 0.00951 9.30901 ======================================================================= * Total * 0.00000 11.99996 13.96770 0.03235 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96770 ( 99.7693% of 14) Natural Minimal Basis 25.96765 ( 99.8756% of 26) Natural Rydberg Basis 0.03235 ( 0.1244% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 0.01) F 2 [core]2S( 1.95)2p( 5.35)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.99262 0.00738 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99266 ( 99.948% of 14) ================== ============================ Total Lewis 25.99262 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00738 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00738 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 34.26%) 0.5853*Cl 1 s( 5.38%)p17.45( 93.87%)d 0.14( 0.75%) 0.0000 0.0000 0.2183 -0.0783 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9645 0.0922 0.0000 0.0000 0.0000 0.0000 0.0864 ( 65.74%) 0.8108* F 2 s( 7.87%)p11.66( 91.76%)d 0.05( 0.37%) 0.0000 0.2792 -0.0279 0.0004 0.0000 0.0000 0.0000 0.0000 0.9579 0.0008 0.0000 0.0000 0.0000 0.0000 0.0610 2. (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 3. (1.99999) 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 4. (2.00000) 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 5. (2.00000) 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 6. (1.99999) 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 7. (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 8. (1.99996) LP ( 1)Cl 1 s( 95.15%)p 0.05( 4.84%)d 0.00( 0.00%) 0.0000 0.0000 0.9755 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2201 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 9. (1.99965) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 10. (1.99965) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 11. (1.99978) LP ( 1) F 2 s( 92.17%)p 0.08( 7.83%)d 0.00( 0.00%) 0.0000 0.9600 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2798 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 12. (1.99681) 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 0.9997 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 13. (1.99681) LP ( 3) 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 0.9997 0.0003 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 14. (0.00319) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.14%)d87.00( 98.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0000 0.0000 0.0000 15. (0.00319) RY*( 2)Cl 1 s( 0.00%)p 1.00( 1.14%)d87.00( 98.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1066 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0000 0.0000 16. (0.00022) RY*( 3)Cl 1 s( 53.44%)p 0.36( 19.43%)d 0.51( 27.13%) 0.0000 0.0000 0.0074 0.7275 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0526 -0.4377 0.0000 0.0000 0.0000 0.0000 0.5208 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 18. (0.00000) RY*( 5)Cl 1 s( 13.03%)p 6.18( 80.55%)d 0.49( 6.42%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 33.21%)p 0.04( 1.30%)d 1.97( 65.49%) 24. (0.00035) RY*( 1) F 2 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.4465 0.0000 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 0.0000 25. (0.00035) RY*( 2) F 2 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.4465 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 26. (0.00006) RY*( 3) F 2 s( 46.36%)p 0.10( 4.60%)d 1.06( 49.04%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 80.08%)d 0.25( 19.92%) 28. (0.00000) RY*( 5) F 2 s( 1.78%)p53.86( 95.70%)d 1.42( 2.53%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 67.41%)p 0.00( 0.03%)d 0.48( 32.56%) 31. (0.00001) RY*( 8) F 2 s( 84.41%)p 0.00( 0.09%)d 0.18( 15.50%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 80.08%)d 0.25( 19.92%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 65.74%) 0.8108*Cl 1 s( 5.38%)p17.45( 93.87%)d 0.14( 0.75%) ( 34.26%) -0.5853* F 2 s( 7.87%)p11.66( 91.76%)d 0.05( 0.37%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 2.57 1.28 0.051 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 2.57 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.72594 2. CR ( 1)Cl 1 2.00000 -100.36264 3. CR ( 2)Cl 1 1.99999 -10.75368 4. CR ( 3)Cl 1 2.00000 -7.29131 5. CR ( 4)Cl 1 2.00000 -7.29131 6. CR ( 5)Cl 1 1.99999 -7.30876 7. CR ( 1) F 2 1.99999 -24.60592 8. LP ( 1)Cl 1 1.99996 -0.85484 9. LP ( 2)Cl 1 1.99965 -0.36316 10. LP ( 3)Cl 1 1.99965 -0.36316 11. LP ( 1) F 2 1.99978 -1.18892 12. LP ( 2) F 2 1.99681 -0.43097 14(v) 13. LP ( 3) F 2 1.99681 -0.43097 15(v) 14. RY*( 1)Cl 1 0.00319 0.84533 15. RY*( 2)Cl 1 0.00319 0.84533 16. RY*( 3)Cl 1 0.00022 0.83179 17. RY*( 4)Cl 1 0.00000 0.43914 18. RY*( 5)Cl 1 0.00000 0.45414 19. RY*( 6)Cl 1 0.00000 0.82251 20. RY*( 7)Cl 1 0.00000 4.15133 21. RY*( 8)Cl 1 0.00000 0.43914 22. RY*( 9)Cl 1 0.00000 0.82252 23. RY*( 10)Cl 1 0.00000 0.70648 24. RY*( 1) F 2 0.00035 1.67471 25. RY*( 2) F 2 0.00035 1.67471 26. RY*( 3) F 2 0.00006 1.63424 27. RY*( 4) F 2 0.00000 1.34763 28. RY*( 5) F 2 0.00000 1.57828 29. RY*( 6) F 2 0.00000 1.82134 30. RY*( 7) F 2 0.00000 2.09404 31. RY*( 8) F 2 0.00001 3.17722 32. RY*( 9) F 2 0.00000 1.82134 33. RY*( 10) F 2 0.00000 1.34763 34. BD*( 1)Cl 1 - F 2 0.00000 -0.06514 ------------------------------- Total Lewis 25.99262 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00738 ( 0.0284%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.3280 -13.3280 -0.0021 0.0010 0.0010 782.6129 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.5163564 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 SG Frequencies -- 782.6129 Red. masses -- 22.6381 Frc consts -- 8.1693 IR Inten -- 11.7520 Atom AN X Y Z 1 17 0.00 0.00 0.48 2 9 0.00 0.00 -0.88 ------------------- - 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 Molecular mass: 53.96726 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 121.66007 121.66007 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.71193 Rotational constant (GHZ): 14.834294 Zero-point vibrational energy 4681.1 (Joules/Mol) 1.11880 (Kcal/Mol) Vibrational temperatures: 1126.00 (Kelvin) Zero-point correction= 0.001783 (Hartree/Particle) Thermal correction to Energy= 0.004227 Thermal correction to Enthalpy= 0.005171 Thermal correction to Gibbs Free Energy= -0.019577 Sum of electronic and zero-point Energies= -559.940913 Sum of electronic and thermal Energies= -559.938469 Sum of electronic and thermal Enthalpies= -559.937525 Sum of electronic and thermal Free Energies= -559.962273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.652 5.648 52.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.880 Rotational 0.592 1.987 13.985 Vibrational 1.171 0.680 0.222 Q Log10(Q) Ln(Q) Total Bot 0.101070D+10 9.004621 20.733906 Total V=0 0.667894D+10 9.824707 22.622224 Vib (Bot) 0.154873D+00 -0.810025 -1.865152 Vib (V=0) 0.102344D+01 0.010061 0.023166 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155830D+08 7.192651 16.561690 Rotational 0.418789D+03 2.621996 6.037368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000168536 2 9 0.000000000 0.000000000 -0.000168536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168536 RMS 0.000097304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168536 RMS 0.000168536 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 R1 0.28533 ITU= 0 Eigenvalues --- 0.28533 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14369 0.00017 0.00000 0.00059 0.00059 3.14428 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-4.977387D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6636 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|Cl1F1|MG5715|16- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||MG5715_ClF||0,1|Cl,0.,0.,0.5594773153|F,0.,0.,-1.1040926 953||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9426958|RMSD=8.730e-0 10|RMSF=9.730e-005|ZeroPoint=0.0017829|Thermal=0.004227|Dipole=0.,0.,0 .384482|DipoleDeriv=0.1223246,0.,0.,0.,0.1223246,0.,0.,0.,0.3852243,-0 .1223246,0.,0.,0.,-0.1223246,0.,0.,0.,-0.3852243|Polar=7.3726967,0.,7. 3726967,0.,0.,16.8674345|PG=C*V [C*(F1Cl1)]|NImag=0||-0.00008275,0.,-0 .00008275,0.,0.,0.28533406,0.00008275,0.,0.,-0.00008275,0.,0.00008275, 0.,0.,-0.00008275,0.,0.,-0.28533406,0.,0.,0.28533406||0.,0.,-0.0001685 4,0.,0.,0.00016854|||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 16 13:27:41 2016.