Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2484. 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 17-Mar-2016 ****************************************** %chk=H:\1styearlab\MHardstaff_OptimisedClF.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; ------------- Optimised ClF ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. 1.06577 Cl 0. 0. -0.56423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.63 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 9 0 0.000000 0.000000 1.065769 2 17 0 0.000000 0.000000 -0.564231 --------------------------------------------------------------------- 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 9 0 0.000000 0.000000 -1.065769 2 17 0 0.000000 0.000000 0.564231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.4516136 15.4516136 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 49.6712349167 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= 2.04D-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) = -559.942075241 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0036 ********************************************************************** 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 -- -101.62908 -24.74438 -9.53920 -7.30933 -7.29070 Alpha occ. eigenvalues -- -7.29070 -1.23053 -0.83049 -0.52849 -0.47410 Alpha occ. eigenvalues -- -0.47410 -0.32463 -0.32463 Alpha virt. eigenvalues -- -0.10797 0.31925 0.38706 0.41817 0.41817 Alpha virt. eigenvalues -- 0.74338 0.74338 0.81998 0.81998 0.88204 Alpha virt. eigenvalues -- 1.13603 1.24465 1.24465 1.57542 1.82032 Alpha virt. eigenvalues -- 1.82032 1.91755 1.91755 2.51444 3.73911 Alpha virt. eigenvalues -- 4.25080 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.62908 -24.74438 -9.53920 -7.30933 -7.29070 1 1 F 1S 0.00001 0.99305 -0.00006 -0.00007 0.00000 2 2S 0.00012 0.01965 0.00001 -0.00120 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 5 2PZ 0.00004 0.00073 0.00012 -0.00041 0.00000 6 3S -0.00018 0.01483 0.00049 0.00248 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00017 9 3PZ 0.00001 -0.00019 -0.00171 0.00435 0.00000 10 4XX 0.00008 -0.00789 0.00012 -0.00114 0.00000 11 4YY 0.00008 -0.00789 0.00012 -0.00114 0.00000 12 4ZZ -0.00006 -0.00812 -0.00131 0.00215 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00059 16 2 Cl 1S 0.99600 0.00000 -0.28471 -0.00249 0.00000 17 2S 0.01516 0.00002 1.02230 0.00918 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.99132 20 2PZ -0.00006 0.00012 -0.00832 0.99031 0.00000 21 3S -0.02104 -0.00052 0.07244 0.00065 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02750 24 3PZ -0.00001 -0.00036 -0.00157 0.03122 0.00000 25 4S 0.00156 -0.00064 -0.01102 -0.00169 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00723 28 4PZ -0.00001 0.00053 0.00015 -0.00690 0.00000 29 5XX 0.00757 0.00018 -0.01670 0.00049 0.00000 30 5YY 0.00757 0.00018 -0.01670 0.00049 0.00000 31 5ZZ 0.00761 0.00071 -0.01479 -0.00297 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00058 6 7 8 9 10 O O O O O Eigenvalues -- -7.29070 -1.23053 -0.83049 -0.52849 -0.47410 1 1 F 1S 0.00000 -0.21956 0.08526 0.04359 0.00000 2 2S 0.00000 0.49193 -0.18680 -0.07970 0.00000 3 2PX -0.00002 0.00000 0.00000 0.00000 0.56671 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.08547 0.15000 0.49336 0.00000 6 3S 0.00000 0.46914 -0.25183 -0.17074 0.00000 7 3PX 0.00017 0.00000 0.00000 0.00000 0.38902 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.05648 0.08178 0.32654 0.00000 10 4XX 0.00000 0.00491 -0.00084 0.00229 0.00000 11 4YY 0.00000 0.00491 -0.00084 0.00229 0.00000 12 4ZZ 0.00000 0.03449 0.01291 0.03856 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00059 0.00000 0.00000 0.00000 0.02712 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.02228 0.08124 -0.02164 0.00000 17 2S 0.00000 -0.09935 -0.36262 0.10165 0.00000 18 2PX 0.99132 0.00000 0.00000 0.00000 -0.13736 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.04917 0.00010 0.18407 0.00000 21 3S 0.00000 0.18791 0.75902 -0.20629 0.00000 22 3PX 0.02750 0.00000 0.00000 0.00000 0.34564 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.10124 -0.00467 -0.45881 0.00000 25 4S 0.00000 0.03369 0.27105 -0.18384 0.00000 26 4PX -0.00723 0.00000 0.00000 0.00000 0.16592 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00332 0.01950 -0.11017 0.00000 29 5XX 0.00000 -0.01519 -0.01316 -0.01425 0.00000 30 5YY 0.00000 -0.01519 -0.01316 -0.01425 0.00000 31 5ZZ 0.00000 0.03055 0.00387 0.05401 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.00058 0.00000 0.00000 0.00000 -0.04120 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.47410 -0.32463 -0.32463 -0.10797 0.31925 1 1 F 1S 0.00000 0.00000 0.00000 -0.05709 0.02519 2 2S 0.00000 0.00000 0.00000 0.08287 -0.02324 3 2PX 0.00000 -0.36941 0.00000 0.00000 0.00000 4 2PY 0.56671 0.00000 -0.36941 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.43424 0.10201 6 3S 0.00000 0.00000 0.00000 0.45468 -0.43587 7 3PX 0.00000 -0.27519 0.00000 0.00000 0.00000 8 3PY 0.38902 0.00000 -0.27519 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.41548 -0.17251 10 4XX 0.00000 0.00000 0.00000 -0.02579 0.03551 11 4YY 0.00000 0.00000 0.00000 -0.02579 0.03551 12 4ZZ 0.00000 0.00000 0.00000 -0.01749 -0.06176 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00113 0.00000 0.00000 0.00000 15 4YZ 0.02712 0.00000 -0.00113 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 0.00000 -0.02068 -0.06855 17 2S 0.00000 0.00000 0.00000 0.09212 0.07935 18 2PX 0.00000 -0.26147 0.00000 0.00000 0.00000 19 2PY -0.13736 0.00000 -0.26147 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.23107 -0.01034 21 3S 0.00000 0.00000 0.00000 -0.22767 -1.41162 22 3PX 0.00000 0.68654 0.00000 0.00000 0.00000 23 3PY 0.34564 0.00000 0.68654 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.62467 0.05933 25 4S 0.00000 0.00000 0.00000 -0.19159 1.90881 26 4PX 0.00000 0.33758 0.00000 0.00000 0.00000 27 4PY 0.16592 0.00000 0.33758 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.56895 -0.36704 29 5XX 0.00000 0.00000 0.00000 -0.04346 -0.04209 30 5YY 0.00000 0.00000 0.00000 -0.04346 -0.04209 31 5ZZ 0.00000 0.00000 0.00000 0.10186 -0.19148 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.01930 0.00000 0.00000 0.00000 34 5YZ -0.04120 0.00000 0.01930 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.38706 0.41817 0.41817 0.74338 0.74338 1 1 F 1S -0.01911 0.00000 0.00000 0.00000 0.00000 2 2S -0.11070 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.05342 0.00000 0.00000 0.33452 4 2PY 0.00000 0.00000 -0.05342 0.33452 0.00000 5 2PZ -0.20202 0.00000 0.00000 0.00000 0.00000 6 3S 0.64270 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.10365 0.00000 0.00000 -0.21950 8 3PY 0.00000 0.00000 -0.10365 -0.21950 0.00000 9 3PZ 0.10241 0.00000 0.00000 0.00000 0.00000 10 4XX -0.08383 0.00000 0.00000 0.00000 0.00000 11 4YY -0.08383 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.01410 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03430 0.00000 0.00000 -0.15852 15 4YZ 0.00000 0.00000 -0.03430 -0.15852 0.00000 16 2 Cl 1S -0.01202 0.00000 0.00000 0.00000 0.00000 17 2S 0.03342 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.28986 0.00000 0.00000 -0.02969 19 2PY 0.00000 0.00000 0.28986 -0.02969 0.00000 20 2PZ 0.28091 0.00000 0.00000 0.00000 0.00000 21 3S -0.18557 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 -1.13197 0.00000 0.00000 0.10715 23 3PY 0.00000 0.00000 -1.13197 0.10715 0.00000 24 3PZ -1.08481 0.00000 0.00000 0.00000 0.00000 25 4S 0.07805 0.00000 0.00000 0.00000 0.00000 26 4PX 0.00000 1.27321 0.00000 0.00000 -0.04604 27 4PY 0.00000 0.00000 1.27321 -0.04604 0.00000 28 4PZ 1.39509 0.00000 0.00000 0.00000 0.00000 29 5XX -0.04787 0.00000 0.00000 0.00000 0.00000 30 5YY -0.04787 0.00000 0.00000 0.00000 0.00000 31 5ZZ 0.04245 0.00000 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.07459 0.00000 0.00000 0.89220 34 5YZ 0.00000 0.00000 0.07459 0.89220 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.81998 0.81998 0.88204 1.13603 1.24465 1 1 F 1S 0.00000 0.00000 -0.00867 -0.08268 0.00000 2 2S 0.00000 0.00000 -1.00857 -1.08788 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.87426 5 2PZ 0.00000 0.00000 -0.03372 0.73475 0.00000 6 3S 0.00000 0.00000 1.61099 2.47532 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.09347 9 3PZ 0.00000 0.00000 -0.20928 -0.64391 0.00000 10 4XX 0.00000 0.04123 -0.42645 -0.53514 0.00000 11 4YY 0.00000 -0.04123 -0.42645 -0.53514 0.00000 12 4ZZ 0.00000 0.00000 -0.34703 -0.50711 0.00000 13 4XY 0.04761 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.15221 16 2 Cl 1S 0.00000 0.00000 -0.00517 0.01297 0.00000 17 2S 0.00000 0.00000 0.00515 0.00426 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01322 20 2PZ 0.00000 0.00000 -0.01757 0.05355 0.00000 21 3S 0.00000 0.00000 -0.11648 0.32448 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.07165 24 3PZ 0.00000 0.00000 0.10874 -0.27737 0.00000 25 4S 0.00000 0.00000 0.10316 -0.51199 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.27464 28 4PZ 0.00000 0.00000 -0.13532 0.51736 0.00000 29 5XX 0.00000 0.86400 -0.41944 0.22186 0.00000 30 5YY 0.00000 -0.86400 -0.41944 0.22186 0.00000 31 5ZZ 0.00000 0.00000 0.81308 -0.34311 0.00000 32 5XY 0.99766 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.33683 26 27 28 29 30 V V V V V Eigenvalues -- 1.24465 1.57542 1.82032 1.82032 1.91755 1 1 F 1S 0.00000 -0.09916 0.00000 0.00000 0.00000 2 2S 0.00000 -1.43687 0.00000 0.00000 0.00000 3 2PX -0.87426 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.12505 5 2PZ 0.00000 -0.47065 0.00000 0.00000 0.00000 6 3S 0.00000 3.27055 0.00000 0.00000 0.00000 7 3PX 1.09347 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.19653 9 3PZ 0.00000 1.03699 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.32219 0.86532 0.00000 0.00000 11 4YY 0.00000 -0.32219 -0.86532 0.00000 0.00000 12 4ZZ 0.00000 -1.10464 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.99919 0.00000 14 4XZ -0.15221 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.99840 16 2 Cl 1S 0.00000 0.00857 0.00000 0.00000 0.00000 17 2S 0.00000 0.02323 0.00000 0.00000 0.00000 18 2PX -0.01322 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.02850 20 2PZ 0.00000 -0.00678 0.00000 0.00000 0.00000 21 3S 0.00000 0.31043 0.00000 0.00000 0.00000 22 3PX 0.07165 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.07645 24 3PZ 0.00000 0.07921 0.00000 0.00000 0.00000 25 4S 0.00000 -0.97113 0.00000 0.00000 0.00000 26 4PX -0.27464 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.11770 28 4PZ 0.00000 0.78516 0.00000 0.00000 0.00000 29 5XX 0.00000 0.15908 -0.06317 0.00000 0.00000 30 5YY 0.00000 0.15908 0.06317 0.00000 0.00000 31 5ZZ 0.00000 -0.37014 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 -0.07294 0.00000 33 5XZ 0.33683 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.37638 31 32 33 34 V V V V Eigenvalues -- 1.91755 2.51444 3.73911 4.25080 1 1 F 1S 0.00000 -0.00598 -0.60179 0.01917 2 2S 0.00000 -0.98247 -1.43165 -0.12615 3 2PX -0.12505 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.37556 -0.22544 -0.06878 6 3S 0.00000 1.75519 6.76474 -0.01176 7 3PX 0.19653 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 1.07194 0.70000 0.24131 10 4XX 0.00000 -0.60470 -2.49106 -0.04432 11 4YY 0.00000 -0.60470 -2.49106 -0.04432 12 4ZZ 0.00000 0.86291 -2.09567 0.35583 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99840 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 -0.03776 0.00787 0.16792 17 2S 0.00000 0.17931 -0.01213 -0.78766 18 2PX 0.02850 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.16975 -0.02118 -0.04326 21 3S 0.00000 -0.77821 0.28606 5.49104 22 3PX -0.07645 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.74768 0.21706 0.19016 25 4S 0.00000 -0.53153 -0.76420 0.02068 26 4PX -0.11770 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.29776 0.59071 0.00210 29 5XX 0.00000 0.56514 -0.00243 -2.40001 30 5YY 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1.18311 24 3PZ 0.00000 0.00000 0.00000 0.44350 25 4S 0.41155 0.00000 0.00000 0.00000 0.21706 26 4PX 0.00000 0.36075 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.36075 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.06231 0.00000 29 5XX -0.01637 0.00000 0.00000 0.00000 -0.00154 30 5YY -0.01637 0.00000 0.00000 0.00000 -0.00154 31 5ZZ -0.00537 0.00000 0.00000 0.00000 -0.00934 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4PX 0.28308 27 4PY 0.00000 0.28308 28 4PZ 0.00000 0.00000 0.02515 29 5XX 0.00000 0.00000 0.00000 0.00189 30 5YY 0.00000 0.00000 0.00000 0.00063 0.00189 31 5ZZ 0.00000 0.00000 0.00000 -0.00065 -0.00065 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 5ZZ 0.00830 32 5XY 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00414 34 5YZ 0.00000 0.00000 0.00000 0.00414 Gross orbital populations: 1 1 1 F 1S 1.99341 2 2S 0.96564 3 2PX 1.23246 4 2PY 1.23246 5 2PZ 0.78516 6 3S 0.97954 7 3PX 0.75126 8 3PY 0.75126 9 3PZ 0.53179 10 4XX 0.00524 11 4YY 0.00524 12 4ZZ 0.04452 13 4XY 0.00000 14 4XZ 0.00451 15 4YZ 0.00451 16 2 Cl 1S 1.99866 17 2S 1.98815 18 2PX 1.99335 19 2PY 1.99335 20 2PZ 1.98549 21 3S 1.51593 22 3PX 1.39880 23 3PY 1.39880 24 3PZ 0.63638 25 4S 0.49906 26 4PX 0.60737 27 4PY 0.60737 28 4PZ 0.09492 29 5XX -0.02258 30 5YY -0.02258 31 5ZZ 0.01602 32 5XY 0.00000 33 5XZ 0.01224 34 5YZ 0.01224 Condensed to atoms (all electrons): 1 2 1 F 9.211168 0.075846 2 Cl 0.075846 16.637140 Mulliken charges: 1 1 F -0.287014 2 Cl 0.287014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.287014 2 Cl 0.287014 Electronic spatial extent (au): = 92.7984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9118 Tot= 0.9118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0919 YY= -17.0919 ZZ= -15.5359 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5187 YY= -0.5187 ZZ= 1.0374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3686 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2730 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2730 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8554 YYYY= -15.8554 ZZZZ= -60.5788 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2851 XXZZ= -14.0718 YYZZ= -14.0718 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.967123491673D+01 E-N=-1.430970500773D+03 KE= 5.579275749784D+02 Symmetry A1 KE= 4.527308245116D+02 Symmetry A2 KE= 9.629217752562D-51 Symmetry B1 KE= 5.259837523340D+01 Symmetry B2 KE= 5.259837523340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.629085 136.907901 2 O -24.744379 37.085957 3 O -9.539202 21.555324 4 O -7.309331 20.529026 5 O -7.290702 20.562154 6 O -7.290702 20.562154 7 O -1.230533 3.688076 8 O -0.830490 3.552445 9 O -0.528485 3.046683 10 O -0.474101 2.836091 11 O -0.474101 2.836091 12 O -0.324634 2.900942 13 O -0.324634 2.900942 14 V -0.107968 3.343204 15 V 0.319246 2.061313 16 V 0.387060 2.728119 17 V 0.418173 2.570701 18 V 0.418173 2.570701 19 V 0.743382 2.845794 20 V 0.743382 2.845794 21 V 0.819975 2.618750 22 V 0.819977 2.618750 23 V 0.882035 2.870610 24 V 1.136034 3.912008 25 V 1.244651 4.338567 26 V 1.244651 4.338567 27 V 1.575418 3.210739 28 V 1.820321 2.809913 29 V 1.820321 2.809913 30 V 1.917552 3.149467 31 V 1.917552 3.149467 32 V 2.514436 5.630620 33 V 3.739114 11.035551 34 V 4.250797 14.718250 Total kinetic energy from orbitals= 5.579275749784D+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: Optimised 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 F 1 S Cor( 1S) 1.99999 -24.60127 2 F 1 S Val( 2S) 1.93901 -1.26892 3 F 1 S Ryd( 3S) 0.00123 1.73665 4 F 1 S Ryd( 4S) 0.00002 3.18193 5 F 1 px Val( 2p) 1.99461 -0.43362 6 F 1 px Ryd( 3p) 0.00009 1.19721 7 F 1 py Val( 2p) 1.99461 -0.43362 8 F 1 py Ryd( 3p) 0.00009 1.19721 9 F 1 pz Val( 2p) 1.38022 -0.43078 10 F 1 pz Ryd( 3p) 0.00004 1.53708 11 F 1 dxy Ryd( 3d) 0.00000 1.81669 12 F 1 dxz Ryd( 3d) 0.00194 1.82795 13 F 1 dyz Ryd( 3d) 0.00194 1.82795 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81669 15 F 1 dz2 Ryd( 3d) 0.00559 2.10847 16 Cl 2 S Cor( 1S) 2.00000 -100.18143 17 Cl 2 S Cor( 2S) 1.99998 -10.92495 18 Cl 2 S Val( 3S) 1.92857 -0.86980 19 Cl 2 S Ryd( 4S) 0.00512 0.41731 20 Cl 2 S Ryd( 5S) 0.00000 4.19100 21 Cl 2 px Cor( 2p) 2.00000 -7.28976 22 Cl 2 px Val( 3p) 1.99903 -0.36181 23 Cl 2 px Ryd( 4p) 0.00063 0.42514 24 Cl 2 py Cor( 2p) 2.00000 -7.28976 25 Cl 2 py Val( 3p) 1.99903 -0.36181 26 Cl 2 py Ryd( 4p) 0.00063 0.42514 27 Cl 2 pz Cor( 2p) 1.99998 -7.30708 28 Cl 2 pz Val( 3p) 0.72781 -0.29521 29 Cl 2 pz Ryd( 4p) 0.00667 0.48517 30 Cl 2 dxy Ryd( 3d) 0.00000 0.82361 31 Cl 2 dxz Ryd( 3d) 0.00371 0.86921 32 Cl 2 dyz Ryd( 3d) 0.00371 0.86921 33 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82361 34 Cl 2 dz2 Ryd( 3d) 0.00576 1.10649 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.31937 1.99999 7.30845 0.01093 9.31937 Cl 2 0.31937 9.99996 6.65444 0.02623 16.68063 ======================================================================= * Total * 0.00000 11.99995 13.96289 0.03716 26.00000 Natural Population -------------------------------------------------------- Core 11.99995 ( 99.9996% of 12) Valence 13.96289 ( 99.7349% of 14) Natural Minimal Basis 25.96284 ( 99.8571% of 26) Natural Rydberg Basis 0.03716 ( 0.1429% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.94)2p( 5.37)3d( 0.01) Cl 2 [core]3S( 1.93)3p( 4.73)4S( 0.01)3d( 0.01)4p( 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 25.99128 0.00872 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99995 (100.000% of 12) Valence Lewis 13.99133 ( 99.938% of 14) ================== ============================ Total Lewis 25.99128 ( 99.966% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00872 ( 0.034% of 26) ================== ============================ Total non-Lewis 0.00872 ( 0.034% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 -Cl 2 ( 66.32%) 0.8143* F 1 s( 8.98%)p10.09( 90.60%)d 0.05( 0.42%) 0.0000 0.2983 -0.0294 0.0004 0.0000 0.0000 0.0000 0.0000 0.9518 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0647 ( 33.68%) 0.5804*Cl 2 s( 5.96%)p15.63( 93.19%)d 0.14( 0.84%) 0.0000 0.0000 0.2289 -0.0851 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9603 0.0989 0.0000 0.0000 0.0000 0.0000 0.0919 2. (1.99999) CR ( 1) F 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 3. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 4. (1.99998) CR ( 2)Cl 2 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 5. (2.00000) CR ( 3)Cl 2 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 6. (2.00000) CR ( 4)Cl 2 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 7. (1.99998) CR ( 5)Cl 2 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 8. (1.99973) LP ( 1) F 1 s( 91.07%)p 0.10( 8.93%)d 0.00( 0.00%) 0.0000 0.9543 0.0061 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2989 0.0037 0.0000 0.0000 0.0000 0.0000 0.0004 9. (1.99623) LP ( 2) F 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.0000 0.0000 0.0000 10. (1.99623) LP ( 3) F 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0007 0.0000 0.0000 0.0000 0.0000 0.0285 0.0000 0.0000 11. (1.99995) LP ( 1)Cl 2 s( 94.67%)p 0.06( 5.33%)d 0.00( 0.00%) 0.0000 0.0000 0.9730 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2308 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0025 12. (1.99960) LP ( 2)Cl 2 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 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0000 13. (1.99960) LP ( 3)Cl 2 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 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0000 0.0000 14. (0.00041) RY*( 1) F 1 s( 0.00%)p 1.00( 21.03%)d 3.75( 78.97%) 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.4579 0.0000 0.0000 0.0000 0.0000 0.0000 0.8886 0.0000 0.0000 0.0000 15. (0.00041) RY*( 2) F 1 s( 0.00%)p 1.00( 21.03%)d 3.75( 78.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.4579 0.0000 0.0000 0.0000 0.0000 0.8886 0.0000 0.0000 16. (0.00006) RY*( 3) F 1 s( 55.05%)p 0.16( 8.75%)d 0.66( 36.20%) 17. (0.00001) RY*( 4) F 1 s( 76.09%)p 0.00( 0.18%)d 0.31( 23.73%) 18. (0.00000) RY*( 5) F 1 s( 4.09%)p22.37( 91.40%)d 1.10( 4.51%) 19. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7) F 1 s( 64.73%)p 0.00( 0.13%)d 0.54( 35.14%) 21. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 79.05%)d 0.27( 20.95%) 22. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 79.05%)d 0.27( 20.95%) 24. (0.00377) RY*( 1)Cl 2 s( 0.00%)p 1.00( 2.68%)d36.34( 97.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.1636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 0.0000 0.0000 0.0000 25. (0.00377) RY*( 2)Cl 2 s( 0.00%)p 1.00( 2.68%)d36.34( 97.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.1636 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 0.0000 0.0000 26. (0.00027) RY*( 3)Cl 2 s( 58.61%)p 0.36( 21.32%)d 0.34( 20.07%) 0.0000 0.0000 0.0112 0.7624 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0691 -0.4565 0.0000 0.0000 0.0000 0.0000 0.4480 27. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 28. (0.00001) RY*( 5)Cl 2 s( 16.07%)p 4.89( 78.61%)d 0.33( 5.32%) 29. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7)Cl 2 s( 99.80%)p 0.00( 0.10%)d 0.00( 0.10%) 31. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 32. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00001) RY*(10)Cl 2 s( 24.88%)p 0.06( 1.45%)d 2.96( 73.67%) 34. (0.00000) BD*( 1) F 1 -Cl 2 ( 33.68%) 0.5804* F 1 s( 8.98%)p10.09( 90.60%)d 0.05( 0.42%) ( 66.32%) -0.8143*Cl 2 s( 5.96%)p15.63( 93.19%)d 0.14( 0.84%) 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) F 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3)Cl 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 9. LP ( 2) F 1 / 24. RY*( 1)Cl 2 3.04 1.28 0.056 10. LP ( 3) F 1 / 25. RY*( 2)Cl 2 3.04 1.28 0.056 12. LP ( 2)Cl 2 / 14. RY*( 1) F 1 0.51 2.03 0.029 13. LP ( 3)Cl 2 / 15. RY*( 2) F 1 0.51 2.03 0.029 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1) F 1 -Cl 2 2.00000 -0.75797 2. CR ( 1) F 1 1.99999 -24.60127 3. CR ( 1)Cl 2 2.00000 -100.18143 4. CR ( 2)Cl 2 1.99998 -10.92494 5. CR ( 3)Cl 2 2.00000 -7.28976 6. CR ( 4)Cl 2 2.00000 -7.28976 7. CR ( 5)Cl 2 1.99998 -7.30708 8. LP ( 1) F 1 1.99973 -1.18269 9. LP ( 2) F 1 1.99623 -0.43479 24(v) 10. LP ( 3) F 1 1.99623 -0.43479 25(v) 11. LP ( 1)Cl 2 1.99995 -0.85545 12. LP ( 2)Cl 2 1.99960 -0.36205 14(v) 13. LP ( 3)Cl 2 1.99960 -0.36205 15(v) 14. RY*( 1) F 1 0.00041 1.66619 15. RY*( 2) F 1 0.00041 1.66619 16. RY*( 3) F 1 0.00006 1.65698 17. RY*( 4) F 1 0.00001 3.06132 18. RY*( 5) F 1 0.00000 1.63571 19. RY*( 6) F 1 0.00000 1.81669 20. RY*( 7) F 1 0.00000 2.20980 21. RY*( 8) F 1 0.00000 1.36014 22. RY*( 9) F 1 0.00000 1.81669 23. RY*( 10) F 1 0.00000 1.36014 24. RY*( 1)Cl 2 0.00377 0.84328 25. RY*( 2)Cl 2 0.00377 0.84328 26. RY*( 3)Cl 2 0.00027 0.77717 27. RY*( 4)Cl 2 0.00000 0.45131 28. RY*( 5)Cl 2 0.00001 0.44197 29. RY*( 6)Cl 2 0.00000 0.82361 30. RY*( 7)Cl 2 0.00000 4.16834 31. RY*( 8)Cl 2 0.00000 0.45131 32. RY*( 9)Cl 2 0.00000 0.82361 33. RY*( 10)Cl 2 0.00001 0.78598 34. BD*( 1) F 1 -Cl 2 0.00000 -0.04176 ------------------------------- Total Lewis 25.99128 ( 99.9665%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00872 ( 0.0335%) ------------------------------- 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 9 0.000000000 0.000000000 0.019982136 2 17 0.000000000 0.000000000 -0.019982136 ------------------------------------------------------------------- Cartesian Forces: Max 0.019982136 RMS 0.011536691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019982136 RMS 0.019982136 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 0.45828 ITU= 0 Eigenvalues --- 0.45828 RFO step: Lambda=-8.69612582D-04 EMin= 4.58283983D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03077293 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 3.08025 0.01998 0.00000 0.04352 0.04352 3.12377 Item Value Threshold Converged? Maximum Force 0.019982 0.000450 NO RMS Force 0.019982 0.000300 NO Maximum Displacement 0.021760 0.001800 NO RMS Displacement 0.030773 0.001200 NO Predicted change in Energy=-4.356298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 1.077284 2 17 0 0.000000 0.000000 -0.575746 --------------------------------------------------------------------- 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 9 0 0.000000 0.000000 -1.080827 2 17 0 0.000000 0.000000 0.572203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.0240778 15.0240778 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 48.9792296665 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= 2.10D-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\MHardstaff_OptimisedClF.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) = -559.942634799 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 9 0.000000000 0.000000000 0.006015046 2 17 0.000000000 0.000000000 -0.006015046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006015046 RMS 0.003472788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006015046 RMS 0.006015046 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= -5.60D-04 DEPred=-4.36D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 5.0454D-01 1.3056D-01 Trust test= 1.28D+00 RLast= 4.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.32094 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.32094 RFO step: Lambda= 0.00000000D+00 EMin= 3.20938645D-01 Quartic linear search produced a step of 0.47189. Iteration 1 RMS(Cart)= 0.01452135 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 3.12377 0.00602 0.02054 0.00000 0.02054 3.14431 Item Value Threshold Converged? Maximum Force 0.006015 0.000450 NO RMS Force 0.006015 0.000300 NO Maximum Displacement 0.010268 0.001800 NO RMS Displacement 0.014521 0.001200 NO Predicted change in Energy=-5.585052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 1.082718 2 17 0 0.000000 0.000000 -0.581179 --------------------------------------------------------------------- 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 9 0 0.000000 0.000000 -1.087933 2 17 0 0.000000 0.000000 0.575964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8284665 14.8284665 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 48.6593337303 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\MHardstaff_OptimisedClF.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) 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) = -559.942695888 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 9 0.000000000 0.000000000 -0.000007552 2 17 0.000000000 0.000000000 0.000007552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007552 RMS 0.000004360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007552 RMS 0.000007552 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= -6.11D-05 DEPred=-5.59D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1609D-02 Trust test= 1.09D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.29327 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.29327 RFO step: Lambda= 0.00000000D+00 EMin= 2.93266071D-01 Quartic linear search produced a step of -0.00129. Iteration 1 RMS(Cart)= 0.00001875 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 3.14431 -0.00001 -0.00003 0.00000 -0.00003 3.14428 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-9.715443D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 1.082718 2 17 0 0.000000 0.000000 -0.581179 --------------------------------------------------------------------- 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 9 0 0.000000 0.000000 -1.087933 2 17 0 0.000000 0.000000 0.575964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8284665 14.8284665 ********************************************************************** 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 -- -101.63072 -24.74415 -9.54055 -7.31067 -7.29211 Alpha occ. eigenvalues -- -7.29211 -1.21879 -0.83308 -0.52321 -0.46721 Alpha occ. eigenvalues -- -0.46721 -0.32851 -0.32851 Alpha virt. eigenvalues -- -0.12133 0.32016 0.38370 0.41872 0.41872 Alpha virt. eigenvalues -- 0.74340 0.74340 0.81964 0.81964 0.86633 Alpha virt. eigenvalues -- 1.12574 1.24288 1.24288 1.57384 1.82425 Alpha virt. eigenvalues -- 1.82425 1.90409 1.90409 2.45235 3.72127 Alpha virt. eigenvalues -- 4.23961 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63072 -24.74415 -9.54055 -7.31067 -7.29211 1 1 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 2 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 6 3S -0.00016 0.01484 0.00074 0.00186 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00021 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 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31 5ZZ 0.00756 32 5XY 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00359 34 5YZ 0.00000 0.00000 0.00000 0.00359 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08725 2 2S -0.05284 0.56802 3 2PX 0.00000 0.00000 0.91592 4 2PY 0.00000 0.00000 0.00000 0.91592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53860 6 3S -0.04029 0.44638 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32126 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32126 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17752 10 4XX -0.00041 0.00186 0.00000 0.00000 0.00000 11 4YY -0.00041 0.00186 0.00000 0.00000 0.00000 12 4ZZ -0.00059 0.00987 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 21 3S 0.00010 -0.00247 0.00000 0.00000 0.00236 22 3PX 0.00000 0.00000 -0.00191 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00191 0.00000 24 3PZ -0.00001 0.00166 0.00000 0.00000 0.04478 25 4S 0.00029 -0.00487 0.00000 0.00000 -0.00617 26 4PX 0.00000 0.00000 -0.00319 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.00319 0.00000 28 4PZ 0.00035 -0.00394 0.00000 0.00000 0.01029 29 5XX 0.00000 -0.00003 0.00000 0.00000 -0.00012 30 5YY 0.00000 -0.00003 0.00000 0.00000 -0.00012 31 5ZZ -0.00003 0.00120 0.00000 0.00000 0.00553 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00117 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00117 0.00000 6 7 8 9 10 6 3S 0.62438 7 3PX 0.00000 0.45213 8 3PY 0.00000 0.00000 0.45213 9 3PZ 0.00000 0.00000 0.00000 0.23503 10 4XX 0.00270 0.00000 0.00000 0.00000 0.00018 11 4YY 0.00270 0.00000 0.00000 0.00000 0.00006 12 4ZZ 0.00908 0.00000 0.00000 0.00000 0.00018 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S -0.00003 0.00000 0.00000 0.00002 0.00000 17 2S 0.00105 0.00000 0.00000 -0.00042 0.00000 18 2PX 0.00000 0.00029 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00029 0.00000 0.00000 20 2PZ 0.00022 0.00000 0.00000 -0.00574 0.00000 21 3S -0.01965 0.00000 0.00000 0.00268 -0.00003 22 3PX 0.00000 -0.01277 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01277 0.00000 0.00000 24 3PZ -0.01517 0.00000 0.00000 0.11650 0.00026 25 4S -0.01255 0.00000 0.00000 -0.02240 -0.00015 26 4PX 0.00000 -0.01399 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.01399 0.00000 0.00000 28 4PZ -0.01700 0.00000 0.00000 0.02128 0.00017 29 5XX -0.00016 0.00000 0.00000 -0.00201 0.00000 30 5YY -0.00016 0.00000 0.00000 -0.00201 0.00000 31 5ZZ 0.00160 0.00000 0.00000 0.01448 0.00003 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00538 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00538 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00018 0.00552 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00128 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 16 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 20 2PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 21 3S -0.00003 0.00295 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00151 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00151 24 3PZ 0.00026 0.01243 0.00000 0.00000 0.00000 25 4S -0.00015 -0.00101 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00090 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00090 28 4PZ 0.00017 0.00323 0.00000 0.00000 0.00000 29 5XX 0.00000 -0.00013 0.00000 0.00000 0.00000 30 5YY 0.00000 -0.00013 0.00000 0.00000 0.00000 31 5ZZ 0.00003 0.00198 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00028 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00028 16 17 18 19 20 16 2 Cl 1S 2.16133 17 2S -0.16562 2.39476 18 2PX 0.00000 0.00000 2.13978 19 2PY 0.00000 0.00000 0.00000 2.13978 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.03362 21 3S 0.00065 -0.16253 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.12985 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.12985 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03796 25 4S 0.00214 -0.06715 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.01684 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.01684 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 29 5XX 0.00006 -0.00369 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00369 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00435 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 1.32413 22 3PX 0.00000 1.18164 23 3PY 0.00000 0.00000 1.18164 24 3PZ 0.00000 0.00000 0.00000 0.44323 25 4S 0.41079 0.00000 0.00000 0.00000 0.21164 26 4PX 0.00000 0.35972 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.35972 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.06663 0.00000 29 5XX -0.01672 0.00000 0.00000 0.00000 -0.00205 30 5YY -0.01672 0.00000 0.00000 0.00000 -0.00205 31 5ZZ -0.00504 0.00000 0.00000 0.00000 -0.00816 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4PX 0.28180 27 4PY 0.00000 0.28180 28 4PZ 0.00000 0.00000 0.02818 29 5XX 0.00000 0.00000 0.00000 0.00177 30 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 31 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 5ZZ 0.00756 32 5XY 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00359 34 5YZ 0.00000 0.00000 0.00000 0.00359 Gross orbital populations: 1 1 1 F 1S 1.99343 2 2S 0.96668 3 2PX 1.23325 4 2PY 1.23325 5 2PZ 0.77253 6 3S 0.98310 7 3PX 0.75230 8 3PY 0.75230 9 3PZ 0.53493 10 4XX 0.00485 11 4YY 0.00485 12 4ZZ 0.04299 13 4XY 0.00000 14 4XZ 0.00395 15 4YZ 0.00395 16 2 Cl 1S 1.99867 17 2S 1.98818 18 2PX 1.99335 19 2PY 1.99335 20 2PZ 1.98552 21 3S 1.52047 22 3PX 1.39835 23 3PY 1.39835 24 3PZ 0.63261 25 4S 0.49814 26 4PX 0.60839 27 4PY 0.60839 28 4PZ 0.10533 29 5XX -0.02304 30 5YY -0.02304 31 5ZZ 0.01379 32 5XY 0.00000 33 5XZ 0.01042 34 5YZ 0.01042 Condensed to atoms (all electrons): 1 2 1 F 9.198575 0.083777 2 Cl 0.083777 16.633871 Mulliken charges: 1 1 F -0.282352 2 Cl 0.282352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.282352 2 Cl 0.282352 Electronic spatial extent (au): = 95.1505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9779 Tot= 0.9779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1090 YY= -17.1090 ZZ= -15.5095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5332 YY= -0.5332 ZZ= 1.0663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3787 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= -62.5931 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2873 XXZZ= -14.4648 YYZZ= -14.4648 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.865933373025D+01 E-N=-1.428925349126D+03 KE= 5.578701538685D+02 Symmetry A1 KE= 4.526832033171D+02 Symmetry A2 KE= 5.847322688986D-51 Symmetry B1 KE= 5.259347527572D+01 Symmetry B2 KE= 5.259347527572D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630720 136.907992 2 O -24.744148 37.086591 3 O -9.540551 21.555693 4 O -7.310668 20.531031 5 O -7.292113 20.562402 6 O -7.292113 20.562402 7 O -1.218790 3.708447 8 O -0.833077 3.530976 9 O -0.523207 3.020871 10 O -0.467212 2.842485 11 O -0.467212 2.842485 12 O -0.328506 2.891851 13 O -0.328506 2.891851 14 V -0.121333 3.374356 15 V 0.320161 2.043537 16 V 0.383701 2.667011 17 V 0.418721 2.581590 18 V 0.418721 2.581590 19 V 0.743400 2.822919 20 V 0.743400 2.822919 21 V 0.819636 2.620000 22 V 0.819639 2.620000 23 V 0.866333 2.870175 24 V 1.125744 3.832539 25 V 1.242881 4.358737 26 V 1.242881 4.358737 27 V 1.573841 3.246326 28 V 1.824249 2.807803 29 V 1.824249 2.807803 30 V 1.904089 3.104057 31 V 1.904089 3.104057 32 V 2.452349 5.455030 33 V 3.721268 10.990425 34 V 4.239605 14.740821 Total kinetic energy from orbitals= 5.578701538685D+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: Optimised 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 F 1 S Cor( 1S) 1.99999 -24.60596 2 F 1 S Val( 2S) 1.94573 -1.26474 3 F 1 S Ryd( 3S) 0.00109 1.66520 4 F 1 S Ryd( 4S) 0.00002 3.21840 5 F 1 px Val( 2p) 1.99546 -0.42992 6 F 1 px Ryd( 3p) 0.00007 1.19561 7 F 1 py Val( 2p) 1.99546 -0.42992 8 F 1 py Ryd( 3p) 0.00007 1.19561 9 F 1 pz Val( 2p) 1.36277 -0.42398 10 F 1 pz Ryd( 3p) 0.00003 1.52288 11 F 1 dxy Ryd( 3d) 0.00000 1.82138 12 F 1 dxz Ryd( 3d) 0.00164 1.82568 13 F 1 dyz Ryd( 3d) 0.00164 1.82568 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.82138 15 F 1 dz2 Ryd( 3d) 0.00493 2.07692 16 Cl 2 S Cor( 1S) 2.00000 -100.36450 17 Cl 2 S Cor( 2S) 1.99999 -10.75192 18 Cl 2 S Val( 3S) 1.93571 -0.86819 19 Cl 2 S Ryd( 4S) 0.00439 0.41426 20 Cl 2 S Ryd( 5S) 0.00000 4.18463 21 Cl 2 px Cor( 2p) 2.00000 -7.29133 22 Cl 2 px Val( 3p) 1.99914 -0.36295 23 Cl 2 px Ryd( 4p) 0.00051 0.42525 24 Cl 2 py Cor( 2p) 2.00000 -7.29133 25 Cl 2 py Val( 3p) 1.99914 -0.36295 26 Cl 2 py Ryd( 4p) 0.00051 0.42525 27 Cl 2 pz Cor( 2p) 1.99999 -7.30878 28 Cl 2 pz Val( 3p) 0.73433 -0.30049 29 Cl 2 pz Ryd( 4p) 0.00587 0.47958 30 Cl 2 dxy Ryd( 3d) 0.00000 0.82250 31 Cl 2 dxz Ryd( 3d) 0.00318 0.85892 32 Cl 2 dyz Ryd( 3d) 0.00318 0.85892 33 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82251 34 Cl 2 dz2 Ryd( 3d) 0.00518 1.08719 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.30891 1.99999 7.29942 0.00950 9.30891 Cl 2 0.30891 9.99997 6.66832 0.02280 16.69109 ======================================================================= * Total * 0.00000 11.99996 13.96774 0.03230 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96774 ( 99.7696% of 14) Natural Minimal Basis 25.96770 ( 99.8758% of 26) Natural Rydberg Basis 0.03230 ( 0.1242% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.35)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 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 25.99263 0.00737 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99267 ( 99.948% of 14) ================== ============================ Total Lewis 25.99263 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00737 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00737 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 -Cl 2 ( 65.74%) 0.8108* F 1 s( 7.86%)p11.67( 91.77%)d 0.05( 0.37%) 0.0000 0.2790 -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 ( 34.26%) 0.5854*Cl 2 s( 5.37%)p17.47( 93.88%)d 0.14( 0.75%) 0.0000 0.0000 0.2182 -0.0783 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9645 0.0921 0.0000 0.0000 0.0000 0.0000 0.0864 2. (1.99999) CR ( 1) F 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 3. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 2)Cl 2 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 5. (2.00000) CR ( 3)Cl 2 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 6. (2.00000) CR ( 4)Cl 2 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 7. (1.99999) CR ( 5)Cl 2 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 8. (1.99978) LP ( 1) F 1 s( 92.18%)p 0.08( 7.82%)d 0.00( 0.00%) 0.0000 0.9601 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2796 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 9. (1.99682) LP ( 2) F 1 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 10. (1.99682) LP ( 3) F 1 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 11. (1.99996) LP ( 1)Cl 2 s( 95.16%)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 0.2200 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 12. (1.99965) LP ( 2)Cl 2 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 13. (1.99965) LP ( 3)Cl 2 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 14. (0.00035) RY*( 1) F 1 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4464 0.0000 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 0.0000 15. (0.00035) RY*( 2) F 1 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4464 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 16. (0.00006) RY*( 3) F 1 s( 46.28%)p 0.10( 4.56%)d 1.06( 49.16%) 17. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 18. (0.00000) RY*( 5) F 1 s( 1.76%)p54.37( 95.73%)d 1.43( 2.51%) 19. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7) F 1 s( 67.44%)p 0.00( 0.03%)d 0.48( 32.53%) 21. (0.00001) RY*( 8) F 1 s( 84.47%)p 0.00( 0.09%)d 0.18( 15.44%) 22. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 24. (0.00318) RY*( 1)Cl 2 s( 0.00%)p 1.00( 1.12%)d87.95( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 0.0000 25. (0.00318) RY*( 2)Cl 2 s( 0.00%)p 1.00( 1.12%)d87.95( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 26. (0.00022) RY*( 3)Cl 2 s( 53.39%)p 0.36( 19.41%)d 0.51( 27.20%) 0.0000 0.0000 0.0074 0.7271 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0524 -0.4375 0.0000 0.0000 0.0000 0.0000 0.5215 27. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 28. (0.00000) RY*( 5)Cl 2 s( 13.01%)p 6.20( 80.57%)d 0.49( 6.43%) 29. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 31. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 32. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10)Cl 2 s( 33.29%)p 0.04( 1.30%)d 1.96( 65.41%) 34. (0.00000) BD*( 1) F 1 -Cl 2 ( 34.26%) 0.5854* F 1 s( 7.86%)p11.67( 91.77%)d 0.05( 0.37%) ( 65.74%) -0.8108*Cl 2 s( 5.37%)p17.47( 93.88%)d 0.14( 0.75%) 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) F 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3)Cl 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 9. LP ( 2) F 1 / 24. RY*( 1)Cl 2 2.56 1.28 0.051 10. LP ( 3) F 1 / 25. RY*( 2)Cl 2 2.56 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1) F 1 -Cl 2 2.00000 -0.72564 2. CR ( 1) F 1 1.99999 -24.60596 3. CR ( 1)Cl 2 2.00000 -100.36450 4. CR ( 2)Cl 2 1.99999 -10.75191 5. CR ( 3)Cl 2 2.00000 -7.29133 6. CR ( 4)Cl 2 2.00000 -7.29133 7. CR ( 5)Cl 2 1.99999 -7.30878 8. LP ( 1) F 1 1.99978 -1.18897 9. LP ( 2) F 1 1.99682 -0.43093 24(v) 10. LP ( 3) F 1 1.99682 -0.43093 25(v) 11. LP ( 1)Cl 2 1.99996 -0.85483 12. LP ( 2)Cl 2 1.99965 -0.36317 13. LP ( 3)Cl 2 1.99965 -0.36317 14. RY*( 1) F 1 0.00035 1.67478 15. RY*( 2) F 1 0.00035 1.67478 16. RY*( 3) F 1 0.00006 1.63420 17. RY*( 4) F 1 0.00000 1.34752 18. RY*( 5) F 1 0.00000 1.57781 19. RY*( 6) F 1 0.00000 1.82138 20. RY*( 7) F 1 0.00000 2.09293 21. RY*( 8) F 1 0.00001 3.17807 22. RY*( 9) F 1 0.00000 1.82138 23. RY*( 10) F 1 0.00000 1.34752 24. RY*( 1)Cl 2 0.00318 0.84534 25. RY*( 2)Cl 2 0.00318 0.84534 26. RY*( 3)Cl 2 0.00022 0.83229 27. RY*( 4)Cl 2 0.00000 0.43904 28. RY*( 5)Cl 2 0.00000 0.45413 29. RY*( 6)Cl 2 0.00000 0.82250 30. RY*( 7)Cl 2 0.00000 4.15128 31. RY*( 8)Cl 2 0.00000 0.43904 32. RY*( 9)Cl 2 0.00000 0.82251 33. RY*( 10)Cl 2 0.00000 0.70574 34. BD*( 1) F 1 -Cl 2 0.00000 -0.06536 ------------------------------- Total Lewis 25.99263 ( 99.9717%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00737 ( 0.0283%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RB3LYP|6-31G(d,p)|Cl1F1|MH4815|17- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Optimised ClF||0,1|F,0.,0.,1.0827176632|Cl ,0.,0.,-0.5811792032||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9426 959|RMSD=2.688e-009|RMSF=4.360e-006|Dipole=0.,0.,-0.3847197|Quadrupole =-0.396396,-0.396396,0.792792,0.,0.,0.|PG=C*V [C*(F1Cl1)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 12:58:36 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\MHardstaff_OptimisedClF.chk" ------------- Optimised ClF ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,1.0827176632 Cl,0,0.,0.,-0.5811792032 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6639 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 9 0 0.000000 0.000000 1.082718 2 17 0 0.000000 0.000000 -0.581179 --------------------------------------------------------------------- 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 9 0 0.000000 0.000000 -1.087933 2 17 0 0.000000 0.000000 0.575964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8284665 14.8284665 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 48.6593337303 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\MHardstaff_OptimisedClF.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) = -559.942695888 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 3.85D+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= 3.80D+00 7.76D-01. 6 vectors produced by pass 2 Test12= 3.03D-15 1.11D-08 XBig12= 1.61D-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= 1.67D-08 5.79D-05. 4 vectors produced by pass 6 Test12= 3.03D-15 1.11D-08 XBig12= 1.10D-11 1.25D-06. 1 vectors produced by pass 7 Test12= 3.03D-15 1.11D-08 XBig12= 4.85D-15 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -- -101.63072 -24.74415 -9.54055 -7.31067 -7.29211 Alpha occ. eigenvalues -- -7.29211 -1.21879 -0.83308 -0.52321 -0.46721 Alpha occ. eigenvalues -- -0.46721 -0.32851 -0.32851 Alpha virt. eigenvalues -- -0.12133 0.32016 0.38370 0.41872 0.41872 Alpha virt. eigenvalues -- 0.74340 0.74340 0.81964 0.81964 0.86633 Alpha virt. eigenvalues -- 1.12574 1.24288 1.24288 1.57384 1.82425 Alpha virt. eigenvalues -- 1.82425 1.90409 1.90409 2.45235 3.72127 Alpha virt. eigenvalues -- 4.23961 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63072 -24.74415 -9.54055 -7.31067 -7.29211 1 1 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 2 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 5 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 6 3S -0.00016 0.01484 0.00074 0.00186 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00021 9 3PZ 0.00003 -0.00012 -0.00154 0.00398 0.00000 10 4XX 0.00008 -0.00790 0.00009 -0.00105 0.00000 11 4YY 0.00008 -0.00790 0.00009 -0.00105 0.00000 12 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 16 2 Cl 1S 0.99600 -0.00001 -0.28471 -0.00234 0.00000 17 2S 0.01516 0.00003 1.02231 0.00864 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.99133 20 2PZ -0.00006 0.00011 -0.00784 0.99038 0.00000 21 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02748 24 3PZ 0.00000 -0.00029 -0.00140 0.03090 0.00000 25 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00724 28 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 29 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 30 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 31 5ZZ 0.00759 0.00065 -0.01493 -0.00262 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00052 6 7 8 9 10 O O O O O Eigenvalues -- -7.29211 -1.21879 -0.83308 -0.52321 -0.46721 1 1 F 1S 0.00000 -0.22158 0.08102 0.04258 0.00000 2 2S 0.00000 0.49571 -0.17797 -0.07886 0.00000 3 2PX -0.00002 0.00000 0.00000 0.00000 0.56809 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.07812 0.14005 0.49354 0.00000 6 3S 0.00000 0.47749 -0.23717 -0.16651 0.00000 7 3PX 0.00021 0.00000 0.00000 0.00000 0.39020 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.05369 0.07755 0.32955 0.00000 10 4XX 0.00000 0.00450 -0.00088 0.00202 0.00000 11 4YY 0.00000 0.00450 -0.00088 0.00202 0.00000 12 4ZZ 0.00000 0.03306 0.01237 0.03800 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00053 0.00000 0.00000 0.00000 0.02528 15 4YZ 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11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00018 0.00552 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00128 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 16 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 20 2PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 21 3S -0.00003 0.00295 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00151 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00151 24 3PZ 0.00026 0.01243 0.00000 0.00000 0.00000 25 4S -0.00015 -0.00101 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00090 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00090 28 4PZ 0.00017 0.00323 0.00000 0.00000 0.00000 29 5XX 0.00000 -0.00013 0.00000 0.00000 0.00000 30 5YY 0.00000 -0.00013 0.00000 0.00000 0.00000 31 5ZZ 0.00003 0.00198 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00028 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00028 16 17 18 19 20 16 2 Cl 1S 2.16133 17 2S -0.16562 2.39476 18 2PX 0.00000 0.00000 2.13978 19 2PY 0.00000 0.00000 0.00000 2.13978 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.03362 21 3S 0.00065 -0.16253 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.12985 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.12985 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03796 25 4S 0.00214 -0.06715 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.01684 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.01684 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 29 5XX 0.00006 -0.00369 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00369 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00435 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 1.32413 22 3PX 0.00000 1.18164 23 3PY 0.00000 0.00000 1.18164 24 3PZ 0.00000 0.00000 0.00000 0.44323 25 4S 0.41079 0.00000 0.00000 0.00000 0.21164 26 4PX 0.00000 0.35972 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.35972 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.06663 0.00000 29 5XX -0.01672 0.00000 0.00000 0.00000 -0.00205 30 5YY -0.01672 0.00000 0.00000 0.00000 -0.00205 31 5ZZ -0.00504 0.00000 0.00000 0.00000 -0.00816 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4PX 0.28180 27 4PY 0.00000 0.28180 28 4PZ 0.00000 0.00000 0.02818 29 5XX 0.00000 0.00000 0.00000 0.00177 30 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 31 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 5ZZ 0.00756 32 5XY 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00359 34 5YZ 0.00000 0.00000 0.00000 0.00359 Gross orbital populations: 1 1 1 F 1S 1.99343 2 2S 0.96668 3 2PX 1.23325 4 2PY 1.23325 5 2PZ 0.77253 6 3S 0.98310 7 3PX 0.75230 8 3PY 0.75230 9 3PZ 0.53493 10 4XX 0.00485 11 4YY 0.00485 12 4ZZ 0.04299 13 4XY 0.00000 14 4XZ 0.00395 15 4YZ 0.00395 16 2 Cl 1S 1.99867 17 2S 1.98818 18 2PX 1.99335 19 2PY 1.99335 20 2PZ 1.98552 21 3S 1.52047 22 3PX 1.39835 23 3PY 1.39835 24 3PZ 0.63261 25 4S 0.49814 26 4PX 0.60839 27 4PY 0.60839 28 4PZ 0.10533 29 5XX -0.02304 30 5YY -0.02304 31 5ZZ 0.01379 32 5XY 0.00000 33 5XZ 0.01042 34 5YZ 0.01042 Condensed to atoms (all electrons): 1 2 1 F 9.198575 0.083777 2 Cl 0.083777 16.633871 Mulliken charges: 1 1 F -0.282352 2 Cl 0.282352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.282352 2 Cl 0.282352 APT charges: 1 1 F -0.209864 2 Cl 0.209864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.209864 2 Cl 0.209864 Electronic spatial extent (au): = 95.1505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9779 Tot= 0.9779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1090 YY= -17.1090 ZZ= -15.5095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5332 YY= -0.5332 ZZ= 1.0663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3787 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= -62.5931 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2873 XXZZ= -14.4648 YYZZ= -14.4648 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.865933373025D+01 E-N=-1.428925349044D+03 KE= 5.578701538384D+02 Symmetry A1 KE= 4.526832033078D+02 Symmetry A2 KE= 2.063760949054D-51 Symmetry B1 KE= 5.259347526529D+01 Symmetry B2 KE= 5.259347526529D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630720 136.907992 2 O -24.744148 37.086591 3 O -9.540551 21.555693 4 O -7.310668 20.531031 5 O -7.292113 20.562402 6 O -7.292113 20.562402 7 O -1.218790 3.708447 8 O -0.833077 3.530976 9 O -0.523207 3.020871 10 O -0.467212 2.842485 11 O -0.467212 2.842485 12 O -0.328506 2.891851 13 O -0.328506 2.891851 14 V -0.121333 3.374356 15 V 0.320161 2.043537 16 V 0.383701 2.667011 17 V 0.418721 2.581590 18 V 0.418721 2.581590 19 V 0.743400 2.822919 20 V 0.743400 2.822919 21 V 0.819636 2.620000 22 V 0.819639 2.620000 23 V 0.866333 2.870175 24 V 1.125744 3.832539 25 V 1.242881 4.358737 26 V 1.242881 4.358737 27 V 1.573841 3.246326 28 V 1.824249 2.807803 29 V 1.824249 2.807803 30 V 1.904089 3.104057 31 V 1.904089 3.104057 32 V 2.452349 5.455030 33 V 3.721268 10.990425 34 V 4.239605 14.740821 Total kinetic energy from orbitals= 5.578701538384D+02 Exact polarizability: 7.373 0.000 7.373 0.000 0.000 16.875 Approx polarizability: 9.248 0.000 9.248 0.000 0.000 29.798 ******************************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: Optimised 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 F 1 S Cor( 1S) 1.99999 -24.60596 2 F 1 S Val( 2S) 1.94573 -1.26474 3 F 1 S Ryd( 3S) 0.00109 1.66520 4 F 1 S Ryd( 4S) 0.00002 3.21840 5 F 1 px Val( 2p) 1.99546 -0.42992 6 F 1 px Ryd( 3p) 0.00007 1.19561 7 F 1 py Val( 2p) 1.99546 -0.42992 8 F 1 py Ryd( 3p) 0.00007 1.19561 9 F 1 pz Val( 2p) 1.36277 -0.42398 10 F 1 pz Ryd( 3p) 0.00003 1.52288 11 F 1 dxy Ryd( 3d) 0.00000 1.82138 12 F 1 dxz Ryd( 3d) 0.00164 1.82568 13 F 1 dyz Ryd( 3d) 0.00164 1.82568 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.82138 15 F 1 dz2 Ryd( 3d) 0.00493 2.07692 16 Cl 2 S Cor( 1S) 2.00000 -100.36450 17 Cl 2 S Cor( 2S) 1.99999 -10.75192 18 Cl 2 S Val( 3S) 1.93571 -0.86819 19 Cl 2 S Ryd( 4S) 0.00439 0.41426 20 Cl 2 S Ryd( 5S) 0.00000 4.18463 21 Cl 2 px Cor( 2p) 2.00000 -7.29133 22 Cl 2 px Val( 3p) 1.99914 -0.36295 23 Cl 2 px Ryd( 4p) 0.00051 0.42525 24 Cl 2 py Cor( 2p) 2.00000 -7.29133 25 Cl 2 py Val( 3p) 1.99914 -0.36295 26 Cl 2 py Ryd( 4p) 0.00051 0.42525 27 Cl 2 pz Cor( 2p) 1.99999 -7.30878 28 Cl 2 pz Val( 3p) 0.73433 -0.30049 29 Cl 2 pz Ryd( 4p) 0.00587 0.47958 30 Cl 2 dxy Ryd( 3d) 0.00000 0.82250 31 Cl 2 dxz Ryd( 3d) 0.00318 0.85892 32 Cl 2 dyz Ryd( 3d) 0.00318 0.85892 33 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82251 34 Cl 2 dz2 Ryd( 3d) 0.00518 1.08719 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.30891 1.99999 7.29942 0.00950 9.30891 Cl 2 0.30891 9.99997 6.66832 0.02280 16.69109 ======================================================================= * Total * 0.00000 11.99996 13.96774 0.03230 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96774 ( 99.7696% of 14) Natural Minimal Basis 25.96770 ( 99.8758% of 26) Natural Rydberg Basis 0.03230 ( 0.1242% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.35)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 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 25.99263 0.00737 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99267 ( 99.948% of 14) ================== ============================ Total Lewis 25.99263 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00737 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00737 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 -Cl 2 ( 65.74%) 0.8108* F 1 s( 7.86%)p11.67( 91.77%)d 0.05( 0.37%) 0.0000 0.2790 -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 ( 34.26%) 0.5854*Cl 2 s( 5.37%)p17.47( 93.88%)d 0.14( 0.75%) 0.0000 0.0000 0.2182 -0.0783 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9645 0.0921 0.0000 0.0000 0.0000 0.0000 0.0864 2. (1.99999) CR ( 1) F 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 3. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 2)Cl 2 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 5. (2.00000) CR ( 3)Cl 2 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 6. (2.00000) CR ( 4)Cl 2 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 7. (1.99999) CR ( 5)Cl 2 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 8. (1.99978) LP ( 1) F 1 s( 92.18%)p 0.08( 7.82%)d 0.00( 0.00%) 0.0000 0.9601 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2796 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 9. (1.99682) LP ( 2) F 1 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 10. (1.99682) LP ( 3) F 1 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 11. (1.99996) LP ( 1)Cl 2 s( 95.16%)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 0.2200 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 12. (1.99965) LP ( 2)Cl 2 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 13. (1.99965) LP ( 3)Cl 2 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 14. (0.00035) RY*( 1) F 1 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4464 0.0000 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 0.0000 15. (0.00035) RY*( 2) F 1 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4464 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 16. (0.00006) RY*( 3) F 1 s( 46.28%)p 0.10( 4.56%)d 1.06( 49.16%) 17. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 18. (0.00000) RY*( 5) F 1 s( 1.76%)p54.37( 95.73%)d 1.43( 2.51%) 19. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7) F 1 s( 67.44%)p 0.00( 0.03%)d 0.48( 32.53%) 21. (0.00001) RY*( 8) F 1 s( 84.47%)p 0.00( 0.09%)d 0.18( 15.44%) 22. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 24. (0.00318) RY*( 1)Cl 2 s( 0.00%)p 1.00( 1.12%)d87.95( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 0.0000 25. (0.00318) RY*( 2)Cl 2 s( 0.00%)p 1.00( 1.12%)d87.95( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 26. (0.00022) RY*( 3)Cl 2 s( 53.39%)p 0.36( 19.41%)d 0.51( 27.20%) 0.0000 0.0000 0.0074 0.7271 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0524 -0.4375 0.0000 0.0000 0.0000 0.0000 0.5215 27. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 28. (0.00000) RY*( 5)Cl 2 s( 13.01%)p 6.20( 80.57%)d 0.49( 6.43%) 29. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 31. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 32. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10)Cl 2 s( 33.29%)p 0.04( 1.30%)d 1.96( 65.41%) 34. (0.00000) BD*( 1) F 1 -Cl 2 ( 34.26%) 0.5854* F 1 s( 7.86%)p11.67( 91.77%)d 0.05( 0.37%) ( 65.74%) -0.8108*Cl 2 s( 5.37%)p17.47( 93.88%)d 0.14( 0.75%) 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) F 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3)Cl 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 9. LP ( 2) F 1 / 24. RY*( 1)Cl 2 2.56 1.28 0.051 10. LP ( 3) F 1 / 25. RY*( 2)Cl 2 2.56 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1) F 1 -Cl 2 2.00000 -0.72564 2. CR ( 1) F 1 1.99999 -24.60596 3. CR ( 1)Cl 2 2.00000 -100.36450 4. CR ( 2)Cl 2 1.99999 -10.75191 5. CR ( 3)Cl 2 2.00000 -7.29133 6. CR ( 4)Cl 2 2.00000 -7.29133 7. CR ( 5)Cl 2 1.99999 -7.30878 8. LP ( 1) F 1 1.99978 -1.18897 9. LP ( 2) F 1 1.99682 -0.43093 24(v) 10. LP ( 3) F 1 1.99682 -0.43093 25(v) 11. LP ( 1)Cl 2 1.99996 -0.85483 12. LP ( 2)Cl 2 1.99965 -0.36317 13. LP ( 3)Cl 2 1.99965 -0.36317 14. RY*( 1) F 1 0.00035 1.67478 15. RY*( 2) F 1 0.00035 1.67478 16. RY*( 3) F 1 0.00006 1.63420 17. RY*( 4) F 1 0.00000 1.34752 18. RY*( 5) F 1 0.00000 1.57781 19. RY*( 6) F 1 0.00000 1.82138 20. RY*( 7) F 1 0.00000 2.09293 21. RY*( 8) F 1 0.00001 3.17807 22. RY*( 9) F 1 0.00000 1.82138 23. RY*( 10) F 1 0.00000 1.34752 24. RY*( 1)Cl 2 0.00318 0.84534 25. RY*( 2)Cl 2 0.00318 0.84534 26. RY*( 3)Cl 2 0.00022 0.83229 27. RY*( 4)Cl 2 0.00000 0.43904 28. RY*( 5)Cl 2 0.00000 0.45413 29. RY*( 6)Cl 2 0.00000 0.82250 30. RY*( 7)Cl 2 0.00000 4.15128 31. RY*( 8)Cl 2 0.00000 0.43904 32. RY*( 9)Cl 2 0.00000 0.82251 33. RY*( 10)Cl 2 0.00000 0.70574 34. BD*( 1) F 1 -Cl 2 0.00000 -0.06536 ------------------------------- Total Lewis 25.99263 ( 99.9717%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00737 ( 0.0283%) ------------------------------- 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 --- -7.5384 -7.5384 0.0034 0.0063 0.0063 781.9274 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.5162261 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 -- 781.9274 Red. masses -- 22.6381 Frc consts -- 8.1550 IR Inten -- 11.7284 Atom AN X Y Z 1 9 0.00 0.00 0.88 2 17 0.00 0.00 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 53.96726 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 121.70788 121.70788 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) 0.71165 Rotational constant (GHZ): 14.828466 Zero-point vibrational energy 4677.0 (Joules/Mol) 1.11782 (Kcal/Mol) Vibrational temperatures: 1125.02 (Kelvin) Zero-point correction= 0.001781 (Hartree/Particle) Thermal correction to Energy= 0.004226 Thermal correction to Enthalpy= 0.005170 Thermal correction to Gibbs Free Energy= -0.019579 Sum of electronic and zero-point Energies= -559.940915 Sum of electronic and thermal Energies= -559.938470 Sum of electronic and thermal Enthalpies= -559.937526 Sum of electronic and thermal Free Energies= -559.962275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.652 5.649 52.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.880 Rotational 0.592 1.987 13.985 Vibrational 1.170 0.681 0.223 Q Log10(Q) Ln(Q) Total Bot 0.101285D+10 9.005544 20.736031 Total V=0 0.668208D+10 9.824912 22.622695 Vib (Bot) 0.155141D+00 -0.809273 -1.863421 Vib (V=0) 0.102352D+01 0.010095 0.023244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155830D+08 7.192651 16.561690 Rotational 0.418954D+03 2.622166 6.037761 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000007553 2 17 0.000000000 0.000000000 0.000007553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007553 RMS 0.000004360 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007553 RMS 0.000007553 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 0.28483 ITU= 0 Eigenvalues --- 0.28483 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001875 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 3.14431 -0.00001 0.00000 -0.00003 -0.00003 3.14428 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.001313D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RB3LYP|6-31G(d,p)|Cl1F1|MH4815|17- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Optimised ClF||0,1|F,0.,0.,1.0827176632|Cl,0.,0.,-0.5811 792032||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9426959|RMSD=2.346 e-010|RMSF=4.360e-006|ZeroPoint=0.0017814|Thermal=0.0042256|Dipole=0., 0.,-0.3847197|DipoleDeriv=-0.1223762,0.,0.,0.,-0.1223762,0.,0.,0.,-0.3 848383,0.1223762,0.,0.,0.,0.1223762,0.,0.,0.,0.3848383|Polar=7.3725041 ,0.,7.3725041,0.,0.,16.8748719|PG=C*V [C*(F1Cl1)]|NImag=0||-0.00002647 ,0.,-0.00002647,0.,0.,0.28483444,0.00002647,0.,0.,-0.00002647,0.,0.000 02647,0.,0.,-0.00002647,0.,0.,-0.28483444,0.,0.,0.28483444||0.,0.,0.00 000755,0.,0.,-0.00000755|||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 12:58:45 2016.