Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4772. 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 09-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jj1516\Comp Lab 2 Wiki\1styearlab\F2\JJ1516_F2_optimis ation.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; ---------------------- JJ1516_F2_optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. 0.44 F 0. 0. -0.44 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.88 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 0.440000 2 9 0 0.000000 0.000000 -0.440000 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.440000 2 9 0 0.000000 0.000000 -0.440000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 68.7012669 68.7012669 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 48.7083566998 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 30 RedAO= T EigKep= 2.00D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -198.789404969 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.9851 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.76361 -24.76211 -1.94779 -0.89478 -0.78336 Alpha occ. eigenvalues -- -0.78336 -0.69672 -0.20208 -0.20208 Alpha virt. eigenvalues -- 0.63210 0.80166 1.00960 1.00960 1.05302 Alpha virt. eigenvalues -- 1.05408 1.22377 1.22377 1.47814 1.47814 Alpha virt. eigenvalues -- 1.87842 1.87842 1.99015 2.18705 2.18705 Alpha virt. eigenvalues -- 3.00960 3.00960 3.17963 3.33349 3.58518 Alpha virt. eigenvalues -- 4.64548 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -24.76361 -24.76211 -1.94779 -0.89478 -0.78336 1 1 F 1S 0.70224 0.70186 -0.15987 -0.15991 0.00000 2 2S 0.01629 0.01451 0.33887 0.36164 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.46879 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00207 -0.00379 -0.25749 0.18619 0.00000 6 3S 0.00872 0.02436 0.14267 0.40879 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.22256 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00140 -0.00647 -0.04863 0.10633 0.00000 10 4XX -0.00471 -0.00725 -0.00748 0.01443 0.00000 11 4YY -0.00471 -0.00725 -0.00748 0.01443 0.00000 12 4ZZ -0.00663 -0.00325 0.04900 -0.02214 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.04773 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.70224 -0.70186 -0.15987 0.15991 0.00000 17 2S 0.01629 -0.01451 0.33887 -0.36164 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.46879 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00207 -0.00379 0.25749 0.18619 0.00000 21 3S 0.00872 -0.02436 0.14267 -0.40879 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.22256 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00140 -0.00647 0.04863 0.10633 0.00000 25 4XX -0.00471 0.00725 -0.00748 -0.01443 0.00000 26 4YY -0.00471 0.00725 -0.00748 -0.01443 0.00000 27 4ZZ -0.00663 0.00325 0.04900 0.02214 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.04773 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.78336 -0.69672 -0.20208 -0.20208 0.63210 1 1 F 1S 0.00000 -0.07339 0.00000 0.00000 -0.08761 2 2S 0.00000 0.11871 0.00000 0.00000 0.38701 3 2PX 0.00000 0.00000 0.00000 0.54437 0.00000 4 2PY 0.46879 0.00000 0.54437 0.00000 0.00000 5 2PZ 0.00000 0.44984 0.00000 0.00000 -0.25848 6 3S 0.00000 0.37133 0.00000 0.00000 3.43200 7 3PX 0.00000 0.00000 0.00000 0.47995 0.00000 8 3PY 0.22256 0.00000 0.47995 0.00000 0.00000 9 3PZ 0.00000 0.19200 0.00000 0.00000 -2.56861 10 4XX 0.00000 0.00177 0.00000 0.00000 0.03202 11 4YY 0.00000 0.00177 0.00000 0.00000 0.03202 12 4ZZ 0.00000 -0.04344 0.00000 0.00000 0.24378 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00086 0.00000 15 4YZ -0.04773 0.00000 -0.00086 0.00000 0.00000 16 2 F 1S 0.00000 -0.07339 0.00000 0.00000 0.08761 17 2S 0.00000 0.11871 0.00000 0.00000 -0.38701 18 2PX 0.00000 0.00000 0.00000 -0.54437 0.00000 19 2PY 0.46879 0.00000 -0.54437 0.00000 0.00000 20 2PZ 0.00000 -0.44984 0.00000 0.00000 -0.25848 21 3S 0.00000 0.37133 0.00000 0.00000 -3.43200 22 3PX 0.00000 0.00000 0.00000 -0.47995 0.00000 23 3PY 0.22256 0.00000 -0.47995 0.00000 0.00000 24 3PZ 0.00000 -0.19200 0.00000 0.00000 -2.56861 25 4XX 0.00000 0.00177 0.00000 0.00000 -0.03202 26 4YY 0.00000 0.00177 0.00000 0.00000 -0.03202 27 4ZZ 0.00000 -0.04344 0.00000 0.00000 -0.24378 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00086 0.00000 30 4YZ 0.04773 0.00000 -0.00086 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- 0.80166 1.00960 1.00960 1.05302 1.05408 1 1 F 1S -0.05462 0.00000 0.00000 -0.08941 -0.00060 2 2S -1.13485 0.00000 0.00000 -0.30669 -0.17911 3 2PX 0.00000 -0.57296 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.57296 0.00000 0.00000 5 2PZ -0.12176 0.00000 0.00000 -0.65502 -0.48291 6 3S 2.06809 0.00000 0.00000 -0.61126 0.63623 7 3PX 0.00000 0.62740 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.62740 0.00000 0.00000 9 3PZ -0.15865 0.00000 0.00000 1.24265 0.85032 10 4XX -0.47688 0.00000 0.00000 -0.07273 -0.18930 11 4YY -0.47688 0.00000 0.00000 -0.07273 -0.18930 12 4ZZ -0.69754 0.00000 0.00000 -0.62210 -0.01719 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.15949 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.15949 0.00000 0.00000 16 2 F 1S -0.05462 0.00000 0.00000 0.08941 -0.00060 17 2S -1.13485 0.00000 0.00000 0.30669 -0.17911 18 2PX 0.00000 -0.57296 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.57296 0.00000 0.00000 20 2PZ 0.12176 0.00000 0.00000 -0.65502 0.48291 21 3S 2.06809 0.00000 0.00000 0.61126 0.63623 22 3PX 0.00000 0.62740 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.62740 0.00000 0.00000 24 3PZ 0.15865 0.00000 0.00000 1.24265 -0.85032 25 4XX -0.47688 0.00000 0.00000 0.07273 -0.18930 26 4YY -0.47688 0.00000 0.00000 0.07273 -0.18930 27 4ZZ -0.69754 0.00000 0.00000 0.62210 -0.01719 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.15949 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.15949 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (PIU)--V Eigenvalues -- 1.22377 1.22377 1.47814 1.47814 1.87842 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.60688 0.00000 0.00000 0.35158 4 2PY -0.60688 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.35286 0.00000 0.00000 -0.06656 8 3PY 1.35286 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.53083 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.53083 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.61295 0.00000 14 4XZ 0.00000 -0.20462 0.00000 0.00000 0.60707 15 4YZ -0.20462 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.60688 0.00000 0.00000 0.35158 19 2PY 0.60688 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 -1.35286 0.00000 0.00000 -0.06656 23 3PY -1.35286 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.53083 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.53083 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61295 0.00000 29 4XZ 0.00000 -0.20462 0.00000 0.00000 -0.60707 30 4YZ -0.20462 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGU)--V (DLTU)-- (DLTU)-- (PIG)--V Eigenvalues -- 1.87842 1.99015 2.18705 2.18705 3.00960 1 1 F 1S 0.00000 -0.05771 0.00000 0.00000 0.00000 2 2S 0.00000 -1.73340 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.35158 0.00000 0.00000 0.00000 -0.29469 5 2PZ 0.00000 0.11078 0.00000 0.00000 0.00000 6 3S 0.00000 8.61677 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.06656 0.00000 0.00000 0.00000 -1.17555 9 3PZ 0.00000 -3.62591 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.51600 0.74859 0.00000 0.00000 11 4YY 0.00000 -0.51600 -0.74859 0.00000 0.00000 12 4ZZ 0.00000 -0.15670 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.86440 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.60707 0.00000 0.00000 0.00000 1.51748 16 2 F 1S 0.00000 0.05771 0.00000 0.00000 0.00000 17 2S 0.00000 1.73340 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.35158 0.00000 0.00000 0.00000 0.29469 20 2PZ 0.00000 0.11078 0.00000 0.00000 0.00000 21 3S 0.00000 -8.61677 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.06656 0.00000 0.00000 0.00000 1.17555 24 3PZ 0.00000 -3.62591 0.00000 0.00000 0.00000 25 4XX 0.00000 0.51600 -0.74859 0.00000 0.00000 26 4YY 0.00000 0.51600 0.74859 0.00000 0.00000 27 4ZZ 0.00000 0.15670 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.86440 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.60707 0.00000 0.00000 0.00000 1.51748 26 27 28 29 30 (PIG)--V (SGG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 3.00960 3.17963 3.33349 3.58518 4.64548 1 1 F 1S 0.00000 -0.35632 0.05261 0.04924 -0.56947 2 2S 0.00000 -0.67013 0.34413 1.26406 -2.13418 3 2PX -0.29469 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.17303 -0.93759 -0.46138 0.08359 6 3S 0.00000 3.10557 5.33660 -0.30559 13.41458 7 3PX -1.17555 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.48736 -3.20007 0.90117 -3.93101 10 4XX 0.00000 -1.54030 -0.36975 0.48995 -2.50517 11 4YY 0.00000 -1.54030 -0.36975 0.48995 -2.50517 12 4ZZ 0.00000 -0.96165 1.64429 -1.23650 -1.55069 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.51748 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 -0.35632 -0.05261 0.04924 0.56947 17 2S 0.00000 -0.67013 -0.34413 1.26406 2.13418 18 2PX 0.29469 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.17303 -0.93759 0.46138 0.08359 21 3S 0.00000 3.10557 -5.33660 -0.30559 -13.41458 22 3PX 1.17555 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.48736 -3.20007 -0.90117 -3.93101 25 4XX 0.00000 -1.54030 0.36975 0.48995 2.50517 26 4YY 0.00000 -1.54030 0.36975 0.48995 2.50517 27 4ZZ 0.00000 -0.96165 -1.64429 -1.23650 1.55069 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.51748 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08452 2 2S -0.19818 0.52037 3 2PX 0.00000 0.00000 1.03220 4 2PY 0.00000 0.00000 0.00000 1.03220 5 2PZ -0.05146 0.06677 0.00000 0.00000 0.60669 6 3S -0.18441 0.48151 0.00000 0.00000 0.41261 7 3PX 0.00000 0.00000 0.73120 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.73120 0.00000 9 3PZ -0.05376 0.08939 0.00000 0.00000 0.23742 10 4XX -0.01928 0.00542 0.00000 0.00000 0.01089 11 4YY -0.01928 0.00542 0.00000 0.00000 0.01089 12 4ZZ -0.01608 0.00657 0.00000 0.00000 -0.07251 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.04569 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.04569 0.00000 16 2 F 1S 0.01181 -0.00760 0.00000 0.00000 0.07826 17 2S -0.00760 -0.00360 0.00000 0.00000 -0.20234 18 2PX 0.00000 0.00000 -0.15315 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.15315 0.00000 20 2PZ -0.07826 0.20234 0.00000 0.00000 -0.46797 21 3S 0.00866 -0.11124 0.00000 0.00000 0.10853 22 3PX 0.00000 0.00000 -0.31387 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.31387 0.00000 24 3PZ -0.03241 0.06405 0.00000 0.00000 -0.15813 25 4XX 0.01031 -0.01503 0.00000 0.00000 0.00003 26 4YY 0.01031 -0.01503 0.00000 0.00000 0.00003 27 4ZZ -0.02112 0.03879 0.00000 0.00000 -0.05607 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04382 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04382 0.00000 6 7 8 9 10 6 3S 0.65202 7 3PX 0.00000 0.55976 8 3PY 0.00000 0.00000 0.55976 9 3PZ 0.21536 0.00000 0.00000 0.10116 10 4XX 0.01054 0.00000 0.00000 0.00456 0.00068 11 4YY 0.01054 0.00000 0.00000 0.00456 0.00068 12 4ZZ -0.03666 0.00000 0.00000 -0.02613 -0.00142 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02207 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02207 0.00000 0.00000 16 2 F 1S 0.00866 0.00000 0.00000 0.03241 0.01031 17 2S -0.11124 0.00000 0.00000 -0.06405 -0.01503 18 2PX 0.00000 -0.31387 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.31387 0.00000 0.00000 20 2PZ -0.10853 0.00000 0.00000 -0.15813 -0.00003 21 3S -0.01877 0.00000 0.00000 0.04212 -0.01235 22 3PX 0.00000 -0.36164 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.36164 0.00000 0.00000 24 3PZ -0.04212 0.00000 0.00000 -0.05576 0.00177 25 4XX -0.01235 0.00000 0.00000 -0.00177 -0.00036 26 4YY -0.01235 0.00000 0.00000 -0.00177 -0.00036 27 4ZZ -0.00013 0.00000 0.00000 -0.01680 -0.00023 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02042 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02042 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00068 12 4ZZ -0.00142 0.00967 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00456 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00456 16 2 F 1S 0.01031 -0.02112 0.00000 0.00000 0.00000 17 2S -0.01503 0.03879 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.04382 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.04382 20 2PZ -0.00003 0.05607 0.00000 0.00000 0.00000 21 3S -0.01235 -0.00013 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02042 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.02042 24 3PZ 0.00177 0.01680 0.00000 0.00000 0.00000 25 4XX -0.00036 -0.00023 0.00000 0.00000 0.00000 26 4YY -0.00036 -0.00023 0.00000 0.00000 0.00000 27 4ZZ -0.00023 0.00766 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00456 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00456 16 17 18 19 20 16 2 F 1S 2.08452 17 2S -0.19818 0.52037 18 2PX 0.00000 0.00000 1.03220 19 2PY 0.00000 0.00000 0.00000 1.03220 20 2PZ 0.05146 -0.06677 0.00000 0.00000 0.60669 21 3S -0.18441 0.48151 0.00000 0.00000 -0.41261 22 3PX 0.00000 0.00000 0.73120 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.73120 0.00000 24 3PZ 0.05376 -0.08939 0.00000 0.00000 0.23742 25 4XX -0.01928 0.00542 0.00000 0.00000 -0.01089 26 4YY -0.01928 0.00542 0.00000 0.00000 -0.01089 27 4ZZ -0.01608 0.00657 0.00000 0.00000 0.07251 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04569 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04569 0.00000 21 22 23 24 25 21 3S 0.65202 22 3PX 0.00000 0.55976 23 3PY 0.00000 0.00000 0.55976 24 3PZ -0.21536 0.00000 0.00000 0.10116 25 4XX 0.01054 0.00000 0.00000 -0.00456 0.00068 26 4YY 0.01054 0.00000 0.00000 -0.00456 0.00068 27 4ZZ -0.03666 0.00000 0.00000 0.02613 -0.00142 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02207 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02207 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00068 27 4ZZ -0.00142 0.00967 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00456 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00456 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08452 2 2S -0.04842 0.52037 3 2PX 0.00000 0.00000 1.03220 4 2PY 0.00000 0.00000 0.00000 1.03220 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60669 6 3S -0.03165 0.36763 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.36525 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.36525 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11860 10 4XX -0.00045 0.00243 0.00000 0.00000 0.00000 11 4YY -0.00045 0.00243 0.00000 0.00000 0.00000 12 4ZZ -0.00037 0.00294 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 F 1S 0.00000 -0.00013 0.00000 0.00000 -0.00290 17 2S -0.00013 -0.00066 0.00000 0.00000 0.05164 18 2PX 0.00000 0.00000 -0.01517 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.01517 0.00000 20 2PZ -0.00290 0.05164 0.00000 0.00000 0.14400 21 3S 0.00057 -0.03933 0.00000 0.00000 -0.02425 22 3PX 0.00000 0.00000 -0.07047 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.07047 0.00000 24 3PZ -0.00411 0.03508 0.00000 0.00000 0.02120 25 4XX 0.00003 -0.00170 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00170 0.00000 0.00000 0.00000 27 4ZZ -0.00359 0.02287 0.00000 0.00000 0.01732 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01604 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01604 0.00000 6 7 8 9 10 6 3S 0.65202 7 3PX 0.00000 0.55976 8 3PY 0.00000 0.00000 0.55976 9 3PZ 0.00000 0.00000 0.00000 0.10116 10 4XX 0.00747 0.00000 0.00000 0.00000 0.00068 11 4YY 0.00747 0.00000 0.00000 0.00000 0.00023 12 4ZZ -0.02599 0.00000 0.00000 0.00000 -0.00047 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 F 1S 0.00057 0.00000 0.00000 -0.00411 0.00003 17 2S -0.03933 0.00000 0.00000 0.03508 -0.00170 18 2PX 0.00000 -0.07047 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.07047 0.00000 0.00000 20 2PZ -0.02425 0.00000 0.00000 0.02120 0.00000 21 3S -0.01144 0.00000 0.00000 -0.02554 -0.00442 22 3PX 0.00000 -0.22039 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.22039 0.00000 0.00000 24 3PZ -0.02554 0.00000 0.00000 -0.00032 0.00087 25 4XX -0.00442 0.00000 0.00000 0.00087 -0.00012 26 4YY -0.00442 0.00000 0.00000 0.00087 -0.00004 27 4ZZ -0.00008 0.00000 0.00000 0.00592 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00779 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00779 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00068 12 4ZZ -0.00047 0.00967 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00456 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00456 16 2 F 1S 0.00003 -0.00359 0.00000 0.00000 0.00000 17 2S -0.00170 0.02287 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01604 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01604 20 2PZ 0.00000 0.01732 0.00000 0.00000 0.00000 21 3S -0.00442 -0.00008 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00779 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00779 24 3PZ 0.00087 0.00592 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00008 0.00000 0.00000 0.00000 26 4YY -0.00012 -0.00008 0.00000 0.00000 0.00000 27 4ZZ -0.00008 0.00293 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00183 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 16 17 18 19 20 16 2 F 1S 2.08452 17 2S -0.04842 0.52037 18 2PX 0.00000 0.00000 1.03220 19 2PY 0.00000 0.00000 0.00000 1.03220 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60669 21 3S -0.03165 0.36763 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.36525 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.36525 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11860 25 4XX -0.00045 0.00243 0.00000 0.00000 0.00000 26 4YY -0.00045 0.00243 0.00000 0.00000 0.00000 27 4ZZ -0.00037 0.00294 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.65202 22 3PX 0.00000 0.55976 23 3PY 0.00000 0.00000 0.55976 24 3PZ 0.00000 0.00000 0.00000 0.10116 25 4XX 0.00747 0.00000 0.00000 0.00000 0.00068 26 4YY 0.00747 0.00000 0.00000 0.00000 0.00023 27 4ZZ -0.02599 0.00000 0.00000 0.00000 -0.00047 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00068 27 4ZZ -0.00047 0.00967 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00456 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00456 Gross orbital populations: 1 1 1 F 1S 1.99310 2 2S 0.91345 3 2PX 1.32786 4 2PY 1.32786 5 2PZ 0.93229 6 3S 0.86806 7 3PX 0.64193 8 3PY 0.64193 9 3PZ 0.25372 10 4XX 0.00443 11 4YY 0.00443 12 4ZZ 0.03052 13 4XY 0.00000 14 4XZ 0.03021 15 4YZ 0.03021 16 2 F 1S 1.99310 17 2S 0.91345 18 2PX 1.32786 19 2PY 1.32786 20 2PZ 0.93229 21 3S 0.86806 22 3PX 0.64193 23 3PY 0.64193 24 3PZ 0.25372 25 4XX 0.00443 26 4YY 0.00443 27 4ZZ 0.03052 28 4XY 0.00000 29 4XZ 0.03021 30 4YZ 0.03021 Condensed to atoms (all electrons): 1 2 1 F 9.431720 -0.431720 2 F -0.431720 9.431720 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 32.3785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6232 YY= -8.6232 ZZ= -9.5657 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3142 YY= 0.3142 ZZ= -0.6283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.2614 YYYY= -4.2614 ZZZZ= -14.5017 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4205 XXZZ= -3.4757 YYZZ= -3.4757 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.870835669976D+01 E-N=-5.743516783681D+02 KE= 2.017875049160D+02 Symmetry AG KE= 9.019182171481D+01 Symmetry B1G KE= 7.686969554461D-34 Symmetry B2G KE= 8.179610208890D+00 Symmetry B3G KE= 8.179610208890D+00 Symmetry AU KE= 2.338258454908D-33 Symmetry B1U KE= 8.255326397920D+01 Symmetry B2U KE= 6.341599402115D+00 Symmetry B3U KE= 6.341599402115D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.763615 37.062921 2 (SGU)--O -24.762106 37.054864 3 (SGG)--O -1.947793 4.431100 4 (SGU)--O -0.894777 4.221768 5 (PIU)--O -0.783356 3.170800 6 (PIU)--O -0.783356 3.170800 7 (SGG)--O -0.696721 3.601889 8 (PIG)--O -0.202077 4.089805 9 (PIG)--O -0.202077 4.089805 10 (SGU)--V 0.632100 3.113068 11 (SGG)--V 0.801656 2.123161 12 (PIU)--V 1.009599 3.761375 13 (PIU)--V 1.009599 3.761375 14 (SGU)--V 1.053020 5.864252 15 (SGG)--V 1.054078 3.088833 16 (PIG)--V 1.223770 4.115031 17 (PIG)--V 1.223770 4.115031 18 (DLTG)--V 1.478139 2.580018 19 (DLTG)--V 1.478139 2.580018 20 (PIU)--V 1.878422 3.829921 21 (PIU)--V 1.878422 3.829921 22 (SGU)--V 1.990148 4.333940 23 (DLTU)--V 2.187052 3.237489 24 (DLTU)--V 2.187052 3.237489 25 (PIG)--V 3.009595 4.421048 26 (PIG)--V 3.009595 4.421048 27 (SGG)--V 3.179633 9.331611 28 (SGU)--V 3.333488 7.747991 29 (SGG)--V 3.585180 5.917306 30 (SGU)--V 4.645482 13.220352 Total kinetic energy from orbitals= 2.017875049160D+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: JJ1516_F2_optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99983 -24.45564 2 F 1 S Val( 2S) 1.66752 -1.13841 3 F 1 S Ryd( 3S) 0.02418 1.41087 4 F 1 S Ryd( 4S) 0.00000 3.60802 5 F 1 px Val( 2p) 1.98055 -0.47564 6 F 1 px Ryd( 3p) 0.01320 1.14693 7 F 1 py Val( 2p) 1.98055 -0.47564 8 F 1 py Ryd( 3p) 0.01320 1.14693 9 F 1 pz Val( 2p) 1.28696 -0.39561 10 F 1 pz Ryd( 3p) 0.01265 1.48430 11 F 1 dxy Ryd( 3d) 0.00000 1.83260 12 F 1 dxz Ryd( 3d) 0.00625 2.39668 13 F 1 dyz Ryd( 3d) 0.00625 2.39668 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.83260 15 F 1 dz2 Ryd( 3d) 0.00886 3.09136 16 F 2 S Cor( 1S) 1.99983 -24.45564 17 F 2 S Val( 2S) 1.66752 -1.13841 18 F 2 S Ryd( 3S) 0.02418 1.41087 19 F 2 S Ryd( 4S) 0.00000 3.60802 20 F 2 px Val( 2p) 1.98055 -0.47564 21 F 2 px Ryd( 3p) 0.01320 1.14693 22 F 2 py Val( 2p) 1.98055 -0.47564 23 F 2 py Ryd( 3p) 0.01320 1.14693 24 F 2 pz Val( 2p) 1.28696 -0.39561 25 F 2 pz Ryd( 3p) 0.01265 1.48430 26 F 2 dxy Ryd( 3d) 0.00000 1.83260 27 F 2 dxz Ryd( 3d) 0.00625 2.39668 28 F 2 dyz Ryd( 3d) 0.00625 2.39668 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.83260 30 F 2 dz2 Ryd( 3d) 0.00886 3.09136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99983 6.91557 0.08459 9.00000 F 2 0.00000 1.99983 6.91557 0.08459 9.00000 ======================================================================= * Total * 0.00000 3.99967 13.83114 0.16919 18.00000 Natural Population -------------------------------------------------------- Core 3.99967 ( 99.9917% of 4) Valence 13.83114 ( 98.7939% of 14) Natural Minimal Basis 17.83081 ( 99.0601% of 18) Natural Rydberg Basis 0.16919 ( 0.9399% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.67)2p( 5.25)3S( 0.02)3p( 0.04)3d( 0.02) F 2 [core]2S( 1.67)2p( 5.25)3S( 0.02)3p( 0.04)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.92605 0.07395 2 1 0 6 0 0 0.15 2(2) 1.90 17.92605 0.07395 2 1 0 6 0 0 0.15 3(1) 1.80 17.92605 0.07395 2 1 0 6 0 0 0.15 4(2) 1.80 17.92605 0.07395 2 1 0 6 0 0 0.15 5(1) 1.70 17.92605 0.07395 2 1 0 6 0 0 0.15 6(2) 1.70 17.92605 0.07395 2 1 0 6 0 0 0.15 7(1) 1.60 17.92605 0.07395 2 1 0 6 0 0 0.15 8(2) 1.60 17.92605 0.07395 2 1 0 6 0 0 0.15 9(1) 1.50 17.92605 0.07395 2 1 0 6 0 0 0.15 10(2) 1.50 17.92605 0.07395 2 1 0 6 0 0 0.15 11(1) 1.90 17.92605 0.07395 2 1 0 6 0 0 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99967 ( 99.992% of 4) Valence Lewis 13.92638 ( 99.474% of 14) ================== ============================ Total Lewis 17.92605 ( 99.589% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.07395 ( 0.411% of 18) ================== ============================ Total non-Lewis 0.07395 ( 0.411% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 33.77%)p 1.94( 65.50%)d 0.02( 0.73%) 0.0000 -0.5661 0.1312 0.0001 0.0000 0.0000 0.0000 0.0000 0.8021 -0.1079 0.0000 0.0000 0.0000 0.0000 -0.0853 ( 50.00%) 0.7071* F 2 s( 33.77%)p 1.94( 65.50%)d 0.02( 0.73%) 0.0000 -0.5661 0.1312 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8021 0.1079 0.0000 0.0000 0.0000 0.0000 -0.0853 2. (1.99983) CR ( 1) F 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99983) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99635) LP ( 1) F 1 s( 67.68%)p 0.48( 32.25%)d 0.00( 0.07%) -0.0001 0.8214 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.5677 -0.0133 0.0000 0.0000 0.0000 0.0000 -0.0269 5. (1.98342) 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 0.9993 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0281 0.0000 0.0000 0.0000 6. (1.98342) 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 0.9993 0.0256 0.0000 0.0000 0.0000 0.0000 -0.0281 0.0000 0.0000 7. (1.99635) LP ( 1) F 2 s( 67.68%)p 0.48( 32.25%)d 0.00( 0.07%) -0.0001 0.8214 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5677 0.0133 0.0000 0.0000 0.0000 0.0000 -0.0269 8. (1.98342) LP ( 2) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 0.0000 9. (1.98342) LP ( 3) F 2 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 0.9993 0.0256 0.0000 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 10. (0.01658) RY*( 1) F 1 s( 0.00%)p 1.00( 71.78%)d 0.39( 28.22%) 0.0000 0.0000 0.0000 0.0000 -0.0067 0.8472 0.0000 0.0000 0.0000 0.0000 0.0000 0.5312 0.0000 0.0000 0.0000 11. (0.01658) RY*( 2) F 1 s( 0.00%)p 1.00( 71.78%)d 0.39( 28.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 0.8472 0.0000 0.0000 0.0000 0.0000 0.5312 0.0000 0.0000 12. (0.00373) RY*( 3) F 1 s( 77.19%)p 0.26( 19.99%)d 0.04( 2.82%) 0.0000 0.0601 0.8765 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.1742 -0.4118 0.0000 0.0000 0.0000 0.0000 -0.1678 13. (0.00008) RY*( 4) F 1 s( 17.93%)p 1.72( 30.92%)d 2.85( 51.15%) 14. (0.00001) RY*( 5) F 1 s( 5.09%)p10.08( 51.32%)d 8.56( 43.59%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 28.30%)d 2.53( 71.70%) 17. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 28.30%)d 2.53( 71.70%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 98.34%)p 0.00( 0.01%)d 0.02( 1.65%) 20. (0.01658) RY*( 1) F 2 s( 0.00%)p 1.00( 71.78%)d 0.39( 28.22%) 0.0000 0.0000 0.0000 0.0000 -0.0067 0.8472 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5312 0.0000 0.0000 0.0000 21. (0.01658) RY*( 2) F 2 s( 0.00%)p 1.00( 71.78%)d 0.39( 28.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 0.8472 0.0000 0.0000 0.0000 0.0000 -0.5312 0.0000 0.0000 22. (0.00373) RY*( 3) F 2 s( 77.19%)p 0.26( 19.99%)d 0.04( 2.82%) 0.0000 0.0601 0.8765 -0.0053 0.0000 0.0000 0.0000 0.0000 0.1742 0.4118 0.0000 0.0000 0.0000 0.0000 -0.1678 23. (0.00008) RY*( 4) F 2 s( 17.93%)p 1.72( 30.92%)d 2.85( 51.15%) 24. (0.00001) RY*( 5) F 2 s( 5.09%)p10.08( 51.32%)d 8.56( 43.59%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 28.30%)d 2.53( 71.70%) 27. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 28.30%)d 2.53( 71.70%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 98.34%)p 0.00( 0.01%)d 0.02( 1.65%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 33.77%)p 1.94( 65.50%)d 0.02( 0.73%) ( 50.00%) -0.7071* F 2 s( 33.77%)p 1.94( 65.50%)d 0.02( 0.73%) 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 ======================================================================================== 4. LP ( 1) F 1 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 7. LP ( 1) F 2 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. CR ( 1) F 1 / 22. RY*( 3) F 2 2.82 25.93 0.242 2. CR ( 1) F 1 / 23. RY*( 4) F 2 0.85 26.22 0.133 3. CR ( 1) F 2 / 12. RY*( 3) F 1 2.82 25.93 0.242 3. CR ( 1) F 2 / 13. RY*( 4) F 1 0.85 26.22 0.133 4. LP ( 1) F 1 / 22. RY*( 3) F 2 7.18 2.50 0.120 5. LP ( 2) F 1 / 20. RY*( 1) F 2 19.10 1.79 0.165 5. LP ( 2) F 1 / 26. RY*( 7) F 2 0.86 2.71 0.043 6. LP ( 3) F 1 / 21. RY*( 2) F 2 19.10 1.79 0.165 6. LP ( 3) F 1 / 27. RY*( 8) F 2 0.86 2.71 0.043 7. LP ( 1) F 2 / 12. RY*( 3) F 1 7.18 2.50 0.120 8. LP ( 2) F 2 / 10. RY*( 1) F 1 19.10 1.79 0.165 8. LP ( 2) F 2 / 16. RY*( 7) F 1 0.86 2.71 0.043 9. LP ( 3) F 2 / 11. RY*( 2) F 1 19.10 1.79 0.165 9. LP ( 3) F 2 / 17. RY*( 8) F 1 0.86 2.71 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -2.07863 2. CR ( 1) F 1 1.99983 -24.45616 22(v),23(v) 3. CR ( 1) F 2 1.99983 -24.45616 12(v),13(v) 4. LP ( 1) F 1 1.99635 -1.02927 22(v) 5. LP ( 2) F 1 1.98342 -0.47763 20(v),26(v) 6. LP ( 3) F 1 1.98342 -0.47763 21(v),27(v) 7. LP ( 1) F 2 1.99635 -1.02927 12(v) 8. LP ( 2) F 2 1.98342 -0.47763 10(v),16(v) 9. LP ( 3) F 2 1.98342 -0.47763 11(v),17(v) 10. RY*( 1) F 1 0.01658 1.31249 11. RY*( 2) F 1 0.01658 1.31249 12. RY*( 3) F 1 0.00373 1.47553 13. RY*( 4) F 1 0.00008 1.75923 14. RY*( 5) F 1 0.00001 2.73969 15. RY*( 6) F 1 0.00000 1.83260 16. RY*( 7) F 1 0.00000 2.23311 17. RY*( 8) F 1 0.00000 2.23311 18. RY*( 9) F 1 0.00000 1.83260 19. RY*( 10) F 1 0.00000 3.58205 20. RY*( 1) F 2 0.01658 1.31249 21. RY*( 2) F 2 0.01658 1.31249 22. RY*( 3) F 2 0.00373 1.47553 23. RY*( 4) F 2 0.00008 1.75923 24. RY*( 5) F 2 0.00001 2.73969 25. RY*( 6) F 2 0.00000 1.83260 26. RY*( 7) F 2 0.00000 2.23311 27. RY*( 8) F 2 0.00000 2.23311 28. RY*( 9) F 2 0.00000 1.83260 29. RY*( 10) F 2 0.00000 3.58205 30. BD*( 1) F 1 - F 2 0.00000 1.14626 ------------------------------- Total Lewis 17.92605 ( 99.5891%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.07395 ( 0.4109%) ------------------------------- Total unit 1 18.00000 (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 2.594970148 2 9 0.000000000 0.000000000 -2.594970148 ------------------------------------------------------------------- Cartesian Forces: Max 2.594970148 RMS 1.498206714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.594970148 RMS 2.594970148 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 8.98169 ITU= 0 Eigenvalues --- 8.98169 RFO step: Lambda=-6.95826347D-01 EMin= 8.98168888D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.06814426 Iteration 2 RMS(Cart)= 0.04818527 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.21D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.66296 2.59497 0.00000 0.26814 0.26814 1.93110 Item Value Threshold Converged? Maximum Force 2.594970 0.000450 NO RMS Force 2.594970 0.000300 NO Maximum Displacement 0.134072 0.001800 NO RMS Displacement 0.189607 0.001200 NO Predicted change in Energy=-3.729286D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.510948 2 9 0 0.000000 0.000000 -0.510948 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.510948 2 9 0 0.000000 0.000000 -0.510948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.9467912 50.9467912 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9449347169 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 30 RedAO= T EigKep= 3.40D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jj1516\Comp Lab 2 Wiki\1styearlab\F2\JJ1516_F2_optimisation.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=995001. 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) = -199.248076802 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.9961 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 1.048719181 2 9 0.000000000 0.000000000 -1.048719181 ------------------------------------------------------------------- Cartesian Forces: Max 1.048719181 RMS 0.605478302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.048719181 RMS 1.048719181 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.59D-01 DEPred=-3.73D-01 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0443D-01 Trust test= 1.23D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 5.76649 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.939 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 3.50092. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.73875123 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.53875123 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.33875123 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.13875123 Iteration 5 RMS(Cart)= 0.09811194 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.87D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93110 1.04872 0.93875 0.00000 0.93875 2.86985 Item Value Threshold Converged? Maximum Force 1.048719 0.000450 NO RMS Force 1.048719 0.000300 NO Maximum Displacement 0.469376 0.001800 NO RMS Displacement 0.663797 0.001200 NO Predicted change in Energy=-1.556384D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.759331 2 9 0 0.000000 0.000000 -0.759331 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.759331 2 9 0 0.000000 0.000000 -0.759331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 23.0679007 23.0679007 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 28.2244275248 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 30 RedAO= T EigKep= 1.24D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jj1516\Comp Lab 2 Wiki\1styearlab\F2\JJ1516_F2_optimisation.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=995001. 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) = -199.490469957 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0075 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 -0.063376812 2 9 0.000000000 0.000000000 0.063376812 ------------------------------------------------------------------- Cartesian Forces: Max 0.063376812 RMS 0.036590619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063376812 RMS 0.063376812 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 1.18465 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 1.18465 RFO step: Lambda= 0.00000000D+00 EMin= 1.18465463D+00 Quartic linear search produced a step of -0.29011. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.07233778 Iteration 2 RMS(Cart)= 0.05115054 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.34D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86985 -0.06338 -0.27234 0.00000 -0.27234 2.59752 Item Value Threshold Converged? Maximum Force 0.063377 0.000450 NO RMS Force 0.063377 0.000300 NO Maximum Displacement 0.136169 0.001800 NO RMS Displacement 0.192572 0.001200 NO Predicted change in Energy=-2.667175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.687273 2 9 0 0.000000 0.000000 -0.687273 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.687273 2 9 0 0.000000 0.000000 -0.687273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 28.1586046 28.1586046 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 31.1836300784 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 30 RedAO= T EigKep= 9.21D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jj1516\Comp Lab 2 Wiki\1styearlab\F2\JJ1516_F2_optimisation.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=995001. 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) = -199.497629904 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0062 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 0.023825279 2 9 0.000000000 0.000000000 -0.023825279 ------------------------------------------------------------------- Cartesian Forces: Max 0.023825279 RMS 0.013755531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023825279 RMS 0.023825279 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.16D-03 DEPred=-2.67D-02 R= 2.68D-01 Trust test= 2.68D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.32020 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.32020 RFO step: Lambda= 0.00000000D+00 EMin= 3.20198284D-01 Quartic linear search produced a step of -0.19860. Iteration 1 RMS(Cart)= 0.03824563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59752 0.02383 0.05409 0.00000 0.05409 2.65160 Item Value Threshold Converged? Maximum Force 0.023825 0.000450 NO RMS Force 0.023825 0.000300 NO Maximum Displacement 0.027044 0.001800 NO RMS Displacement 0.038246 0.001200 NO Predicted change in Energy=-8.202865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701584 2 9 0 0.000000 0.000000 -0.701584 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701584 2 9 0 0.000000 0.000000 -0.701584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0215609 27.0215609 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5475455548 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 30 RedAO= T EigKep= 9.84D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jj1516\Comp Lab 2 Wiki\1styearlab\F2\JJ1516_F2_optimisation.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 3.58D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=995001. 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) = -199.498252174 A.U. after 9 cycles NFock= 9 Conv=0.17D-09 -V/T= 2.0066 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 -0.000146224 2 9 0.000000000 0.000000000 0.000146224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146224 RMS 0.000084423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000146224 RMS 0.000146224 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -6.22D-04 DEPred=-8.20D-04 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 8.4853D-01 1.6226D-01 Trust test= 7.59D-01 RLast= 5.41D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.44320 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.44320 RFO step: Lambda= 0.00000000D+00 EMin= 4.43198636D-01 Quartic linear search produced a step of -0.00665. Iteration 1 RMS(Cart)= 0.00025415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65160 -0.00015 -0.00036 0.00000 -0.00036 2.65124 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.392909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701584 2 9 0 0.000000 0.000000 -0.701584 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701584 2 9 0 0.000000 0.000000 -0.701584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0215609 27.0215609 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79732 -24.79725 -1.33642 -1.09056 -0.58746 Alpha occ. eigenvalues -- -0.52325 -0.52325 -0.39196 -0.39196 Alpha virt. eigenvalues -- -0.12704 0.83923 0.96486 1.06238 1.06238 Alpha virt. eigenvalues -- 1.23813 1.24084 1.24084 1.54022 1.54022 Alpha virt. eigenvalues -- 1.60434 1.69310 1.69310 1.93375 1.93375 Alpha virt. eigenvalues -- 2.04232 2.44396 2.44396 3.30171 3.45598 Alpha virt. eigenvalues -- 3.93725 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79732 -24.79725 -1.33642 -1.09056 -0.58746 1 1 F 1S 0.70227 0.70229 -0.15828 -0.17460 -0.04634 2 2S 0.01427 0.01436 0.36461 0.39976 0.08163 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00065 -0.00037 -0.09295 0.04985 0.45987 6 3S 0.00891 0.00879 0.29286 0.41106 0.20520 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 0.00126 -0.03922 0.01498 0.26957 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03396 0.00824 -0.03725 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 F 1S 0.70227 -0.70229 -0.15828 0.17460 -0.04634 17 2S 0.01427 -0.01436 0.36461 -0.39976 0.08163 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 0.00065 -0.00037 0.09295 0.04985 -0.45987 21 3S 0.00891 -0.00879 0.29286 -0.41106 0.20520 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03922 0.01498 -0.26957 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03396 -0.00824 -0.03725 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52325 -0.52325 -0.39196 -0.39196 -0.12704 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04429 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14646 3 2PX 0.46436 0.00000 0.51434 0.00000 0.00000 4 2PY 0.00000 0.46436 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54786 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16212 7 3PX 0.30497 0.00000 0.34186 0.00000 0.00000 8 3PY 0.00000 0.30497 0.00000 0.34186 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44877 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01965 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01965 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00192 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01822 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01822 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04429 17 2S 0.00000 0.00000 0.00000 0.00000 0.14646 18 2PX 0.46436 0.00000 -0.51434 0.00000 0.00000 19 2PY 0.00000 0.46436 0.00000 -0.51434 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54786 21 3S 0.00000 0.00000 0.00000 0.00000 0.16212 22 3PX 0.30497 0.00000 -0.34186 0.00000 0.00000 23 3PY 0.00000 0.30497 0.00000 -0.34186 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44877 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01965 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01965 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00192 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01822 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01822 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96486 1.06238 1.06238 1.23813 1 1 F 1S -0.06026 -0.03387 0.00000 0.00000 0.00858 2 2S -1.27694 -0.83927 0.00000 0.00000 0.04873 3 2PX 0.00000 0.00000 0.66519 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66519 0.00000 5 2PZ -0.07759 -0.47215 0.00000 0.00000 -0.58055 6 3S 2.33548 1.44688 0.00000 0.00000 0.00406 7 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 9 3PZ 0.11323 0.75976 0.00000 0.00000 0.64859 10 4XX -0.54970 -0.35028 0.00000 0.00000 -0.10415 11 4YY -0.54970 -0.35028 0.00000 0.00000 -0.10415 12 4ZZ -0.66403 -0.53035 0.00000 0.00000 0.31894 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04776 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04776 0.00000 16 2 F 1S -0.06026 0.03387 0.00000 0.00000 0.00858 17 2S -1.27694 0.83927 0.00000 0.00000 0.04873 18 2PX 0.00000 0.00000 0.66519 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66519 0.00000 20 2PZ 0.07759 -0.47215 0.00000 0.00000 0.58055 21 3S 2.33548 -1.44688 0.00000 0.00000 0.00406 22 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 24 3PZ -0.11323 0.75976 0.00000 0.00000 -0.64859 25 4XX -0.54970 0.35028 0.00000 0.00000 -0.10415 26 4YY -0.54970 0.35028 0.00000 0.00000 -0.10415 27 4ZZ -0.66403 0.53035 0.00000 0.00000 0.31894 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04776 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04776 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 1.24084 1.24084 1.54022 1.54022 1.60434 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.07354 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13940 3 2PX -0.63333 0.00000 0.00000 -0.06233 0.00000 4 2PY 0.00000 -0.63333 -0.06233 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36908 6 3S 0.00000 0.00000 0.00000 0.00000 2.72387 7 3PX 0.86939 0.00000 0.00000 0.17316 0.00000 8 3PY 0.00000 0.86939 0.17316 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17781 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.29435 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.29435 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.67264 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.10299 0.00000 0.00000 0.63251 0.00000 15 4YZ 0.00000 0.10299 0.63251 0.00000 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.07354 17 2S 0.00000 0.00000 0.00000 0.00000 1.13940 18 2PX 0.63333 0.00000 0.00000 -0.06233 0.00000 19 2PY 0.00000 0.63333 -0.06233 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36908 21 3S 0.00000 0.00000 0.00000 0.00000 -2.72387 22 3PX -0.86939 0.00000 0.00000 0.17316 0.00000 23 3PY 0.00000 -0.86939 0.17316 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.17781 25 4XX 0.00000 0.00000 0.00000 0.00000 0.29435 26 4YY 0.00000 0.00000 0.00000 0.00000 0.29435 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.67264 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.10299 0.00000 0.00000 -0.63251 0.00000 30 4YZ 0.00000 0.10299 -0.63251 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.69310 1.69310 1.93375 1.93375 2.04232 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03403 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36204 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42076 6 3S 0.00000 0.00000 0.00000 0.00000 0.19857 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.27989 10 4XX 0.59477 0.00000 0.63163 0.00000 -0.31247 11 4YY -0.59477 0.00000 -0.63163 0.00000 -0.31247 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53784 13 4XY 0.00000 0.68678 0.00000 0.72935 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.03403 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36204 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 -0.42076 21 3S 0.00000 0.00000 0.00000 0.00000 0.19857 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27989 25 4XX 0.59477 0.00000 -0.63163 0.00000 -0.31247 26 4YY -0.59477 0.00000 0.63163 0.00000 -0.31247 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.53784 28 4XY 0.00000 0.68678 0.00000 -0.72935 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V Eigenvalues -- 2.44396 2.44396 3.30171 3.45598 3.93725 1 1 F 1S 0.00000 0.00000 -0.35030 0.11384 -0.44533 2 2S 0.00000 0.00000 -0.42834 -0.60718 -1.62718 3 2PX 0.00000 0.15229 0.00000 0.00000 0.00000 4 2PY 0.15229 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.06225 0.04122 0.20948 6 3S 0.00000 0.00000 2.99165 0.63365 6.56371 7 3PX 0.00000 -0.41182 0.00000 0.00000 0.00000 8 3PY -0.41182 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.07642 -1.54209 -1.91107 10 4XX 0.00000 0.00000 -1.42355 0.03598 -2.08646 11 4YY 0.00000 0.00000 -1.42355 0.03598 -2.08646 12 4ZZ 0.00000 0.00000 -1.12666 1.64554 -0.82582 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.86837 0.00000 0.00000 0.00000 15 4YZ 0.86837 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0.00000 0.63489 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63489 0.00000 9 3PZ -0.01584 0.02743 0.00000 0.00000 0.25671 10 4XX -0.01799 0.00774 0.00000 0.00000 -0.00439 11 4YY -0.01799 0.00774 0.00000 0.00000 -0.00439 12 4ZZ -0.02612 0.02495 0.00000 0.00000 -0.03974 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01457 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01457 0.00000 16 2 F 1S -0.00663 0.01649 0.00000 0.00000 0.00383 17 2S 0.01649 -0.04041 0.00000 0.00000 -0.03256 18 2PX 0.00000 0.00000 -0.09783 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.09783 0.00000 20 2PZ -0.00383 0.03256 0.00000 0.00000 -0.43527 21 3S 0.03199 -0.08159 0.00000 0.00000 0.09330 22 3PX 0.00000 0.00000 -0.06843 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.06843 0.00000 24 3PZ 0.00891 -0.00340 0.00000 0.00000 -0.25373 25 4XX 0.00053 -0.00151 0.00000 0.00000 -0.00559 26 4YY 0.00053 -0.00151 0.00000 0.00000 -0.00559 27 4ZZ -0.00270 0.01213 0.00000 0.00000 -0.04140 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01926 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01926 0.00000 6 7 8 9 10 6 3S 0.59400 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.10000 0.00000 0.00000 0.14886 10 4XX 0.00614 0.00000 0.00000 -0.00260 0.00028 11 4YY 0.00614 0.00000 0.00000 -0.00260 0.00028 12 4ZZ 0.01118 0.00000 0.00000 -0.02252 0.00091 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00955 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00955 0.00000 0.00000 16 2 F 1S 0.03199 0.00000 0.00000 -0.00891 0.00053 17 2S -0.08159 0.00000 0.00000 0.00340 -0.00151 18 2PX 0.00000 -0.06843 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.06843 0.00000 0.00000 20 2PZ -0.09330 0.00000 0.00000 -0.25373 0.00559 21 3S -0.08220 0.00000 0.00000 0.07532 -0.00350 22 3PX 0.00000 -0.04772 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04772 0.00000 0.00000 24 3PZ -0.07532 0.00000 0.00000 -0.14796 0.00293 25 4XX -0.00350 0.00000 0.00000 -0.00293 0.00003 26 4YY -0.00350 0.00000 0.00000 -0.00293 0.00003 27 4ZZ -0.00215 0.00000 0.00000 -0.02298 0.00058 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01267 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01267 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00091 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00053 -0.00270 0.00000 0.00000 0.00000 17 2S -0.00151 0.01213 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01926 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01926 20 2PZ 0.00559 0.04140 0.00000 0.00000 0.00000 21 3S -0.00350 -0.00215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01267 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01267 24 3PZ 0.00293 0.02298 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00058 0.00000 0.00000 0.00000 26 4YY 0.00003 0.00058 0.00000 0.00000 0.00000 27 4ZZ 0.00058 0.00492 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.22236 0.59964 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.03204 -0.04713 0.00000 0.00000 0.44521 21 3S -0.23040 0.57622 0.00000 0.00000 -0.17525 22 3PX 0.00000 0.00000 0.63489 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.63489 0.00000 24 3PZ 0.01584 -0.02743 0.00000 0.00000 0.25671 25 4XX -0.01799 0.00774 0.00000 0.00000 0.00439 26 4YY -0.01799 0.00774 0.00000 0.00000 0.00439 27 4ZZ -0.02612 0.02495 0.00000 0.00000 0.03974 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01457 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01457 0.00000 21 22 23 24 25 21 3S 0.59400 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ -0.10000 0.00000 0.00000 0.14886 25 4XX 0.00614 0.00000 0.00000 0.00260 0.00028 26 4YY 0.00614 0.00000 0.00000 0.00260 0.00028 27 4ZZ 0.01118 0.00000 0.00000 0.02252 0.00091 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00955 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00955 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00091 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08819 2 2S -0.05433 0.59964 3 2PX 0.00000 0.00000 0.96034 4 2PY 0.00000 0.00000 0.00000 0.96034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44521 6 3S -0.03955 0.43995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 10 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 11 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 12 4ZZ -0.00060 0.01116 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00045 0.00000 0.00000 0.00073 18 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 20 2PZ 0.00000 0.00073 0.00000 0.00000 0.01820 21 3S 0.00048 -0.00877 0.00000 0.00000 -0.00972 22 3PX 0.00000 0.00000 -0.00449 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00449 0.00000 24 3PZ 0.00041 -0.00091 0.00000 0.00000 0.05074 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00011 26 4YY 0.00000 -0.00002 0.00000 0.00000 0.00011 27 4ZZ -0.00005 0.00202 0.00000 0.00000 0.00874 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 6 7 8 9 10 6 3S 0.59400 7 3PX 0.00000 0.41975 8 3PY 0.00000 0.00000 0.41975 9 3PZ 0.00000 0.00000 0.00000 0.14886 10 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 11 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 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 F 1S 0.00048 0.00000 0.00000 0.00041 0.00000 17 2S -0.00877 0.00000 0.00000 -0.00091 -0.00002 18 2PX 0.00000 -0.00449 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00449 0.00000 0.00000 20 2PZ -0.00972 0.00000 0.00000 0.05074 0.00011 21 3S -0.02334 0.00000 0.00000 -0.03394 -0.00044 22 3PX 0.00000 -0.01355 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01355 0.00000 0.00000 24 3PZ -0.03394 0.00000 0.00000 0.06377 0.00080 25 4XX -0.00044 0.00000 0.00000 0.00080 0.00000 26 4YY -0.00044 0.00000 0.00000 0.00080 0.00000 27 4ZZ -0.00068 0.00000 0.00000 0.01042 0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00268 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00268 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00030 0.00535 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 F 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 17 2S -0.00002 0.00202 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00121 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00121 20 2PZ 0.00011 0.00874 0.00000 0.00000 0.00000 21 3S -0.00044 -0.00068 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00268 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00268 24 3PZ 0.00080 0.01042 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00008 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 27 4ZZ 0.00008 0.00230 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 F 1S 2.08819 17 2S -0.05433 0.59964 18 2PX 0.00000 0.00000 0.96034 19 2PY 0.00000 0.00000 0.00000 0.96034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44521 21 3S -0.03955 0.43995 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.31714 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31714 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12823 25 4XX -0.00042 0.00347 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00060 0.01116 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.59400 22 3PX 0.00000 0.41975 23 3PY 0.00000 0.00000 0.41975 24 3PZ 0.00000 0.00000 0.00000 0.14886 25 4XX 0.00435 0.00000 0.00000 0.00000 0.00028 26 4YY 0.00435 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00792 0.00000 0.00000 0.00000 0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00030 0.00535 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 F 1S 1.99372 2 2S 0.99594 3 2PX 1.27372 4 2PY 1.27372 5 2PZ 0.64236 6 3S 0.93420 7 3PX 0.72153 8 3PY 0.72153 9 3PZ 0.36920 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04735 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99594 18 2PX 1.27372 19 2PY 1.27372 20 2PZ 0.64236 21 3S 0.93420 22 3PX 0.72153 23 3PY 0.72153 24 3PZ 0.36920 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04735 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928460 0.071540 2 F 0.071540 8.928460 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.6034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2343 YY= -9.2343 ZZ= -8.3835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2836 YY= -0.2836 ZZ= 0.5672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7708 YYYY= -4.7708 ZZZZ= -27.4882 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0786 YYZZ= -6.0786 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.054754555484D+01 E-N=-5.373646836728D+02 KE= 1.981996024372D+02 Symmetry AG KE= 8.804399547015D+01 Symmetry B1G KE= 9.519383776463D-35 Symmetry B2G KE= 7.415167689928D+00 Symmetry B3G KE= 7.415167689928D+00 Symmetry AU KE= 1.568281071898D-34 Symmetry B1U KE= 8.303451115302D+01 Symmetry B2U KE= 6.145380217067D+00 Symmetry B3U KE= 6.145380217067D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797324 37.090227 2 (SGU)--O -24.797253 37.091578 3 (SGG)--O -1.336417 3.616969 4 (SGU)--O -1.090561 4.425677 5 (SGG)--O -0.587462 3.314801 6 (PIU)--O -0.523250 3.072690 7 (PIU)--O -0.523250 3.072690 8 (PIG)--O -0.391957 3.707584 9 (PIG)--O -0.391957 3.707584 10 (SGU)--V -0.127035 4.523736 11 (SGG)--V 0.839227 2.179906 12 (SGU)--V 0.964859 3.323674 13 (PIU)--V 1.062383 4.654558 14 (PIU)--V 1.062383 4.654558 15 (SGG)--V 1.238133 3.968485 16 (PIG)--V 1.240845 4.324272 17 (PIG)--V 1.240845 4.324272 18 (PIU)--V 1.540222 2.570031 19 (PIU)--V 1.540222 2.570031 20 (SGU)--V 1.604337 3.387841 21 (DLTG)--V 1.693098 2.672525 22 (DLTG)--V 1.693099 2.672525 23 (DLTU)--V 1.933750 2.943766 24 (DLTU)--V 1.933750 2.943766 25 (SGG)--V 2.042323 4.716870 26 (PIG)--V 2.443958 3.665284 27 (PIG)--V 2.443958 3.665284 28 (SGG)--V 3.301710 9.969663 29 (SGU)--V 3.455982 6.515313 30 (SGU)--V 3.937248 9.868703 Total kinetic energy from orbitals= 1.981996024372D+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: JJ1516_F2_optimisation Storage needed: 2904 in NPA, 3709 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 -24.69730 2 F 1 S Val( 2S) 1.95218 -1.25740 3 F 1 S Ryd( 3S) 0.00211 1.41020 4 F 1 S Ryd( 4S) 0.00000 3.39967 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18883 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18883 9 F 1 pz Val( 2p) 1.04263 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55319 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95411 13 F 1 dyz Ryd( 3d) 0.00065 1.95411 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00240 2.31961 16 F 2 S Cor( 1S) 1.99999 -24.69730 17 F 2 S Val( 2S) 1.95218 -1.25740 18 F 2 S Ryd( 3S) 0.00211 1.41020 19 F 2 S Ryd( 4S) 0.00000 3.39967 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18883 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18883 24 F 2 pz Val( 2p) 1.04263 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55319 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95411 28 F 2 dyz Ryd( 3d) 0.00065 1.95411 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00240 2.31961 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99330 0.00671 9.00000 F 2 0.00000 1.99999 6.99330 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98660 0.01341 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98660 ( 99.9043% of 14) Natural Minimal Basis 17.98659 ( 99.9255% of 18) Natural Rydberg Basis 0.01341 ( 0.0745% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) 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 17.99887 0.00113 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99887 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00113 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00113 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.93%)p19.23( 94.84%)d 0.05( 0.23%) 0.0000 -0.2174 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.93%)p19.23( 94.84%)d 0.05( 0.23%) 0.0000 -0.2174 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 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. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9760 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2179 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9760 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2179 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3136 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.28%)p 2.90( 3.70%)d74.40( 95.03%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d65.29( 3.47%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 99.00%)p 0.00( 0.24%)d 0.01( 0.76%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3136 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.28%)p 2.90( 3.70%)d74.40( 95.03%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d65.29( 3.47%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 99.00%)p 0.00( 0.24%)d 0.01( 0.76%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.93%)p19.23( 94.84%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.93%)p19.23( 94.84%)d 0.05( 0.23%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77555 2. CR ( 1) F 1 1.99999 -24.69730 3. CR ( 1) F 2 1.99999 -24.69730 4. LP ( 1) F 1 1.99993 -1.21924 5. LP ( 2) F 1 1.99975 -0.45732 6. LP ( 3) F 1 1.99975 -0.45732 7. LP ( 1) F 2 1.99993 -1.21924 8. LP ( 2) F 2 1.99975 -0.45732 9. LP ( 3) F 2 1.99975 -0.45732 10. RY*( 1) F 1 0.00025 1.81612 11. RY*( 2) F 1 0.00025 1.81612 12. RY*( 3) F 1 0.00007 2.57959 13. RY*( 4) F 1 0.00000 1.32730 14. RY*( 5) F 1 0.00000 1.38544 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32754 17. RY*( 8) F 1 0.00000 3.38456 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32730 20. RY*( 1) F 2 0.00025 1.81612 21. RY*( 2) F 2 0.00025 1.81612 22. RY*( 3) F 2 0.00007 2.57959 23. RY*( 4) F 2 0.00000 1.32730 24. RY*( 5) F 2 0.00000 1.38544 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32754 27. RY*( 8) F 2 0.00000 3.38456 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32730 30. BD*( 1) F 1 - F 2 0.00000 -0.09784 ------------------------------- Total Lewis 17.99887 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00113 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|F2|JJ1516|09-Mar -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop(full,nbo)||JJ1516_F2_optimisation||0,1|F,0.,0.,0.70158425 36|F,0.,0.,-0.7015842536||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199 .4982522|RMSD=1.738e-010|RMSF=8.442e-005|Dipole=0.,0.,0.|Quadrupole=-0 .2108565,-0.2108565,0.4217131,0.,0.,0.|PG=D*H [C*(F1.F1)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:33:20 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jj1516\Comp Lab 2 Wiki\1styearlab\F2\JJ1516_F2_optimisation.chk" ---------------------- JJ1516_F2_optimisation ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,0.7015842536 F,0,0.,0.,-0.7015842536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 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 0.701584 2 9 0 0.000000 0.000000 -0.701584 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.701584 2 9 0 0.000000 0.000000 -0.701584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.0215609 27.0215609 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.5475455548 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 30 RedAO= T EigKep= 9.84D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jj1516\Comp Lab 2 Wiki\1styearlab\F2\JJ1516_F2_optimisation.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -199.498252174 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 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=971154. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.15D-15 1.67D-08 XBig12= 9.08D+00 2.96D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.15D-15 1.67D-08 XBig12= 3.31D+00 8.10D-01. 6 vectors produced by pass 2 Test12= 3.15D-15 1.67D-08 XBig12= 1.10D-01 2.04D-01. 6 vectors produced by pass 3 Test12= 3.15D-15 1.67D-08 XBig12= 8.59D-04 1.36D-02. 6 vectors produced by pass 4 Test12= 3.15D-15 1.67D-08 XBig12= 1.40D-06 4.56D-04. 4 vectors produced by pass 5 Test12= 3.15D-15 1.67D-08 XBig12= 1.80D-10 5.46D-06. 1 vectors produced by pass 6 Test12= 3.15D-15 1.67D-08 XBig12= 8.92D-14 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 5.28 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79732 -24.79725 -1.33642 -1.09056 -0.58746 Alpha occ. eigenvalues -- -0.52325 -0.52325 -0.39196 -0.39196 Alpha virt. eigenvalues -- -0.12704 0.83923 0.96486 1.06238 1.06238 Alpha virt. eigenvalues -- 1.23813 1.24084 1.24084 1.54022 1.54022 Alpha virt. eigenvalues -- 1.60434 1.69310 1.69310 1.93375 1.93375 Alpha virt. eigenvalues -- 2.04232 2.44396 2.44396 3.30171 3.45598 Alpha virt. eigenvalues -- 3.93725 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.79732 -24.79725 -1.33642 -1.09056 -0.58746 1 1 F 1S 0.70227 0.70229 -0.15828 -0.17460 -0.04634 2 2S 0.01427 0.01436 0.36461 0.39976 0.08163 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00065 -0.00037 -0.09295 0.04985 0.45987 6 3S 0.00891 0.00879 0.29286 0.41106 0.20520 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00014 0.00126 -0.03922 0.01498 0.26957 10 4XX -0.00527 -0.00511 0.00545 0.00597 -0.00433 11 4YY -0.00527 -0.00511 0.00545 0.00597 -0.00433 12 4ZZ -0.00506 -0.00629 0.03396 0.00824 -0.03725 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 F 1S 0.70227 -0.70229 -0.15828 0.17460 -0.04634 17 2S 0.01427 -0.01436 0.36461 -0.39976 0.08163 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 0.00065 -0.00037 0.09295 0.04985 -0.45987 21 3S 0.00891 -0.00879 0.29286 -0.41106 0.20520 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00014 0.00126 0.03922 0.01498 -0.26957 25 4XX -0.00527 0.00511 0.00545 -0.00597 -0.00433 26 4YY -0.00527 0.00511 0.00545 -0.00597 -0.00433 27 4ZZ -0.00506 0.00629 0.03396 -0.00824 -0.03725 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.52325 -0.52325 -0.39196 -0.39196 -0.12704 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.04429 2 2S 0.00000 0.00000 0.00000 0.00000 -0.14646 3 2PX 0.46436 0.00000 0.51434 0.00000 0.00000 4 2PY 0.00000 0.46436 0.00000 0.51434 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54786 6 3S 0.00000 0.00000 0.00000 0.00000 -0.16212 7 3PX 0.30497 0.00000 0.34186 0.00000 0.00000 8 3PY 0.00000 0.30497 0.00000 0.34186 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.44877 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01965 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01965 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00192 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01822 0.00000 0.00228 0.00000 0.00000 15 4YZ 0.00000 -0.01822 0.00000 0.00228 0.00000 16 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04429 17 2S 0.00000 0.00000 0.00000 0.00000 0.14646 18 2PX 0.46436 0.00000 -0.51434 0.00000 0.00000 19 2PY 0.00000 0.46436 0.00000 -0.51434 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54786 21 3S 0.00000 0.00000 0.00000 0.00000 0.16212 22 3PX 0.30497 0.00000 -0.34186 0.00000 0.00000 23 3PY 0.00000 0.30497 0.00000 -0.34186 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.44877 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01965 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01965 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00192 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01822 0.00000 0.00228 0.00000 0.00000 30 4YZ 0.00000 0.01822 0.00000 0.00228 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.83923 0.96486 1.06238 1.06238 1.23813 1 1 F 1S -0.06026 -0.03387 0.00000 0.00000 0.00858 2 2S -1.27694 -0.83927 0.00000 0.00000 0.04873 3 2PX 0.00000 0.00000 0.66519 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.66519 0.00000 5 2PZ -0.07759 -0.47215 0.00000 0.00000 -0.58055 6 3S 2.33548 1.44688 0.00000 0.00000 0.00406 7 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 9 3PZ 0.11323 0.75976 0.00000 0.00000 0.64859 10 4XX -0.54970 -0.35028 0.00000 0.00000 -0.10415 11 4YY -0.54970 -0.35028 0.00000 0.00000 -0.10415 12 4ZZ -0.66403 -0.53035 0.00000 0.00000 0.31894 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04776 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.04776 0.00000 16 2 F 1S -0.06026 0.03387 0.00000 0.00000 0.00858 17 2S -1.27694 0.83927 0.00000 0.00000 0.04873 18 2PX 0.00000 0.00000 0.66519 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.66519 0.00000 20 2PZ 0.07759 -0.47215 0.00000 0.00000 0.58055 21 3S 2.33548 -1.44688 0.00000 0.00000 0.00406 22 3PX 0.00000 0.00000 -0.63875 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63875 0.00000 24 3PZ -0.11323 0.75976 0.00000 0.00000 -0.64859 25 4XX -0.54970 0.35028 0.00000 0.00000 -0.10415 26 4YY -0.54970 0.35028 0.00000 0.00000 -0.10415 27 4ZZ -0.66403 0.53035 0.00000 0.00000 0.31894 28 4XY 0.00000 0.00000 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populations: 1 1 1 F 1S 1.99372 2 2S 0.99594 3 2PX 1.27372 4 2PY 1.27372 5 2PZ 0.64236 6 3S 0.93420 7 3PX 0.72153 8 3PY 0.72153 9 3PZ 0.36920 10 4XX 0.00861 11 4YY 0.00861 12 4ZZ 0.04735 13 4XY 0.00000 14 4XZ 0.00475 15 4YZ 0.00475 16 2 F 1S 1.99372 17 2S 0.99594 18 2PX 1.27372 19 2PY 1.27372 20 2PZ 0.64236 21 3S 0.93420 22 3PX 0.72153 23 3PY 0.72153 24 3PZ 0.36920 25 4XX 0.00861 26 4YY 0.00861 27 4ZZ 0.04735 28 4XY 0.00000 29 4XZ 0.00475 30 4YZ 0.00475 Condensed to atoms (all electrons): 1 2 1 F 8.928460 0.071540 2 F 0.071540 8.928460 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 APT charges: 1 1 F 0.000000 2 F 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 Electronic spatial extent (au): = 51.6034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2343 YY= -9.2343 ZZ= -8.3835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2836 YY= -0.2836 ZZ= 0.5672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.7708 YYYY= -4.7708 ZZZZ= -27.4882 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5903 XXZZ= -6.0786 YYZZ= -6.0786 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.054754555484D+01 E-N=-5.373646836728D+02 KE= 1.981996024372D+02 Symmetry AG KE= 8.804399547015D+01 Symmetry B1G KE= 9.519383776463D-35 Symmetry B2G KE= 7.415167689928D+00 Symmetry B3G KE= 7.415167689928D+00 Symmetry AU KE= 1.568281071898D-34 Symmetry B1U KE= 8.303451115302D+01 Symmetry B2U KE= 6.145380217067D+00 Symmetry B3U KE= 6.145380217067D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.797324 37.090227 2 (SGU)--O -24.797253 37.091578 3 (SGG)--O -1.336417 3.616969 4 (SGU)--O -1.090561 4.425677 5 (SGG)--O -0.587462 3.314801 6 (PIU)--O -0.523250 3.072690 7 (PIU)--O -0.523250 3.072690 8 (PIG)--O -0.391957 3.707584 9 (PIG)--O -0.391957 3.707584 10 (SGU)--V -0.127035 4.523736 11 (SGG)--V 0.839227 2.179906 12 (SGU)--V 0.964859 3.323674 13 (PIU)--V 1.062383 4.654558 14 (PIU)--V 1.062383 4.654558 15 (SGG)--V 1.238133 3.968485 16 (PIG)--V 1.240845 4.324272 17 (PIG)--V 1.240845 4.324272 18 (PIU)--V 1.540222 2.570031 19 (PIU)--V 1.540222 2.570031 20 (SGU)--V 1.604337 3.387841 21 (DLTG)--V 1.693098 2.672525 22 (DLTG)--V 1.693099 2.672525 23 (DLTU)--V 1.933750 2.943766 24 (DLTU)--V 1.933750 2.943766 25 (SGG)--V 2.042323 4.716870 26 (PIG)--V 2.443958 3.665284 27 (PIG)--V 2.443958 3.665284 28 (SGG)--V 3.301710 9.969663 29 (SGU)--V 3.455982 6.515313 30 (SGU)--V 3.937248 9.868703 Total kinetic energy from orbitals= 1.981996024372D+02 Exact polarizability: 3.000 0.000 3.000 0.000 0.000 9.827 Approx polarizability: 3.560 0.000 3.560 0.000 0.000 18.690 ******************************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: JJ1516_F2_optimisation Storage needed: 2904 in NPA, 3709 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 -24.69730 2 F 1 S Val( 2S) 1.95218 -1.25740 3 F 1 S Ryd( 3S) 0.00211 1.41020 4 F 1 S Ryd( 4S) 0.00000 3.39967 5 F 1 px Val( 2p) 1.99925 -0.45684 6 F 1 px Ryd( 3p) 0.00010 1.18883 7 F 1 py Val( 2p) 1.99925 -0.45684 8 F 1 py Ryd( 3p) 0.00010 1.18883 9 F 1 pz Val( 2p) 1.04263 -0.40409 10 F 1 pz Ryd( 3p) 0.00069 1.55319 11 F 1 dxy Ryd( 3d) 0.00000 1.81342 12 F 1 dxz Ryd( 3d) 0.00065 1.95411 13 F 1 dyz Ryd( 3d) 0.00065 1.95411 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.81342 15 F 1 dz2 Ryd( 3d) 0.00240 2.31961 16 F 2 S Cor( 1S) 1.99999 -24.69730 17 F 2 S Val( 2S) 1.95218 -1.25740 18 F 2 S Ryd( 3S) 0.00211 1.41020 19 F 2 S Ryd( 4S) 0.00000 3.39967 20 F 2 px Val( 2p) 1.99925 -0.45684 21 F 2 px Ryd( 3p) 0.00010 1.18883 22 F 2 py Val( 2p) 1.99925 -0.45684 23 F 2 py Ryd( 3p) 0.00010 1.18883 24 F 2 pz Val( 2p) 1.04263 -0.40409 25 F 2 pz Ryd( 3p) 0.00069 1.55319 26 F 2 dxy Ryd( 3d) 0.00000 1.81342 27 F 2 dxz Ryd( 3d) 0.00065 1.95411 28 F 2 dyz Ryd( 3d) 0.00065 1.95411 29 F 2 dx2y2 Ryd( 3d) 0.00000 1.81342 30 F 2 dz2 Ryd( 3d) 0.00240 2.31961 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 0.00000 1.99999 6.99330 0.00671 9.00000 F 2 0.00000 1.99999 6.99330 0.00671 9.00000 ======================================================================= * Total * 0.00000 3.99999 13.98660 0.01341 18.00000 Natural Population -------------------------------------------------------- Core 3.99999 ( 99.9997% of 4) Valence 13.98660 ( 99.9043% of 14) Natural Minimal Basis 17.98659 ( 99.9255% of 18) Natural Rydberg Basis 0.01341 ( 0.0745% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.04) F 2 [core]2S( 1.95)2p( 5.04) 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 17.99887 0.00113 2 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 13.99888 ( 99.992% of 14) ================== ============================ Total Lewis 17.99887 ( 99.994% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00113 ( 0.006% of 18) ================== ============================ Total non-Lewis 0.00113 ( 0.006% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.93%)p19.23( 94.84%)d 0.05( 0.23%) 0.0000 -0.2174 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 ( 50.00%) 0.7071* F 2 s( 4.93%)p19.23( 94.84%)d 0.05( 0.23%) 0.0000 -0.2174 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9735 0.0261 0.0000 0.0000 0.0000 0.0000 -0.0482 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. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99993) LP ( 1) F 1 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9760 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.2179 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 5. (1.99975) LP ( 2) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 6. (1.99975) LP ( 3) F 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 7. (1.99993) LP ( 1) F 2 s( 95.25%)p 0.05( 4.75%)d 0.00( 0.00%) 0.0000 0.9760 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2179 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 8. (1.99975) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 9. (1.99975) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0062 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 10. (0.00025) RY*( 1) F 1 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0119 0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 0.0000 11. (0.00025) RY*( 2) F 1 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3136 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 12. (0.00007) RY*( 3) F 1 s( 1.28%)p 2.90( 3.70%)d74.40( 95.03%) 13. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 14. (0.00000) RY*( 5) F 1 s( 0.05%)p99.99( 96.47%)d65.29( 3.47%) 15. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) F 1 s( 99.00%)p 0.00( 0.24%)d 0.01( 0.76%) 17. (0.00000) RY*( 8) F 1 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 18. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 20. (0.00025) RY*( 1) F 2 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 0.0000 21. (0.00025) RY*( 2) F 2 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3136 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 22. (0.00007) RY*( 3) F 2 s( 1.28%)p 2.90( 3.70%)d74.40( 95.03%) 23. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 24. (0.00000) RY*( 5) F 2 s( 0.05%)p99.99( 96.47%)d65.29( 3.47%) 25. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) F 2 s( 99.00%)p 0.00( 0.24%)d 0.01( 0.76%) 27. (0.00000) RY*( 8) F 2 s( 99.49%)p 0.00( 0.00%)d 0.01( 0.51%) 28. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 30. (0.00000) BD*( 1) F 1 - F 2 ( 50.00%) 0.7071* F 1 s( 4.93%)p19.23( 94.84%)d 0.05( 0.23%) ( 50.00%) -0.7071* F 2 s( 4.93%)p19.23( 94.84%)d 0.05( 0.23%) 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 ======================================================================================== 5. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F2) 1. BD ( 1) F 1 - F 2 2.00000 -0.77555 2. CR ( 1) F 1 1.99999 -24.69730 3. CR ( 1) F 2 1.99999 -24.69730 4. LP ( 1) F 1 1.99993 -1.21924 5. LP ( 2) F 1 1.99975 -0.45732 6. LP ( 3) F 1 1.99975 -0.45732 7. LP ( 1) F 2 1.99993 -1.21924 8. LP ( 2) F 2 1.99975 -0.45732 9. LP ( 3) F 2 1.99975 -0.45732 10. RY*( 1) F 1 0.00025 1.81612 11. RY*( 2) F 1 0.00025 1.81612 12. RY*( 3) F 1 0.00007 2.57959 13. RY*( 4) F 1 0.00000 1.32730 14. RY*( 5) F 1 0.00000 1.38544 15. RY*( 6) F 1 0.00000 1.81342 16. RY*( 7) F 1 0.00000 1.32754 17. RY*( 8) F 1 0.00000 3.38456 18. RY*( 9) F 1 0.00000 1.81342 19. RY*( 10) F 1 0.00000 1.32730 20. RY*( 1) F 2 0.00025 1.81612 21. RY*( 2) F 2 0.00025 1.81612 22. RY*( 3) F 2 0.00007 2.57959 23. RY*( 4) F 2 0.00000 1.32730 24. RY*( 5) F 2 0.00000 1.38544 25. RY*( 6) F 2 0.00000 1.81342 26. RY*( 7) F 2 0.00000 1.32754 27. RY*( 8) F 2 0.00000 3.38456 28. RY*( 9) F 2 0.00000 1.81342 29. RY*( 10) F 2 0.00000 1.32730 30. BD*( 1) F 1 - F 2 0.00000 -0.09784 ------------------------------- Total Lewis 17.99887 ( 99.9937%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00113 ( 0.0063%) ------------------------------- Total unit 1 18.00000 (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 --- 0.0017 0.0018 0.0021 11.2157 11.2157 1063.9612 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 1063.9612 Red. masses -- 18.9984 Frc consts -- 12.6712 IR Inten -- 0.0000 Atom AN X Y Z 1 9 0.00 0.00 0.71 2 9 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 37.99681 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 66.78893 66.78893 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.29683 Rotational constant (GHZ): 27.021561 Zero-point vibrational energy 6363.9 (Joules/Mol) 1.52101 (Kcal/Mol) Vibrational temperatures: 1530.80 (Kelvin) Zero-point correction= 0.002424 (Hartree/Particle) Thermal correction to Energy= 0.004813 Thermal correction to Enthalpy= 0.005757 Thermal correction to Gibbs Free Energy= -0.017202 Sum of electronic and zero-point Energies= -199.495828 Sum of electronic and thermal Energies= -199.493439 Sum of electronic and thermal Enthalpies= -199.492495 Sum of electronic and thermal Free Energies= -199.515454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.020 5.280 48.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.834 Rotational 0.592 1.987 11.416 Vibrational 1.539 0.312 0.072 Q Log10(Q) Ln(Q) Total Bot 0.817068D+08 7.912258 18.218648 Total V=0 0.106454D+10 9.027164 20.785813 Vib (Bot) 0.772076D-01 -1.112340 -2.561257 Vib (V=0) 0.100593D+01 0.002566 0.005908 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.920610D+07 6.964076 16.035377 Rotational 0.114953D+03 2.060522 4.744528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000146224 2 9 0.000000000 0.000000000 0.000146224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146224 RMS 0.000084423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146224 RMS 0.000146224 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 0.40694 ITU= 0 Eigenvalues --- 0.40694 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65160 -0.00015 0.00000 -0.00036 -0.00036 2.65124 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-2.627106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RB3LYP|6-31G(d,p)|F2|JJ1516|09-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||JJ1516_F2_optimisation||0,1|F,0.,0.,0.7015842536|F,0.,0.,-0 .7015842536||Version=EM64W-G09RevD.01|State=1-SGG|HF=-199.4982522|RMSD =0.000e+000|RMSF=8.442e-005|ZeroPoint=0.0024239|Thermal=0.0048131|Dipo le=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.|Polar=3.000107,0.,3.000107,0.,0.,9.8268688|PG=D*H [C*(F1.F1)]| NImag=0||0.00004522,0.,0.00004522,0.,0.,0.40693974,-0.00004522,0.,0.,0 .00004522,0.,-0.00004522,0.,0.,0.00004522,0.,0.,-0.40693974,0.,0.,0.40 693974||0.,0.,0.00014622,0.,0.,-0.00014622|||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:33:31 2017.