Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5188. 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 01-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_hf2-_optimisation.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; ------------------------ ck2917_hf2-_optimisation ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 F 0.33527 0.15383 -0.53745 H -0.54473 0.15383 -0.53745 F -1.42473 0.15383 -0.53745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.88 estimate D2E/DX2 ! ! R2 R(2,3) 0.88 estimate D2E/DX2 ! ! A1 L(1,2,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.335270 0.153835 -0.537449 2 1 0 -0.544730 0.153835 -0.537449 3 9 0 -1.424730 0.153835 -0.537449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 0.880000 0.000000 3 F 1.760000 0.880000 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 0.880000 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -0.880000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 17.1753167 17.1753167 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 35.1782576165 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 6.75D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 ExpMin= 1.61D-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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1087757. 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) = -200.146797428 A.U. after 9 cycles NFock= 9 Conv=0.26D-09 -V/T= 1.9984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.22333 -24.22329 -0.87517 -0.69751 -0.20782 Alpha occ. eigenvalues -- -0.03703 -0.03703 0.03289 0.03289 0.06119 Alpha virt. eigenvalues -- 0.54902 1.32014 1.42815 1.42815 1.43788 Alpha virt. eigenvalues -- 1.50813 1.62999 1.62999 1.79077 1.89107 Alpha virt. eigenvalues -- 1.89107 2.17504 2.17504 2.25242 2.25242 Alpha virt. eigenvalues -- 2.29623 2.46705 2.46705 3.11291 3.69709 Alpha virt. eigenvalues -- 3.69709 4.04630 4.05110 4.83394 4.88115 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.22333 -24.22329 -0.87517 -0.69751 -0.20782 1 1 F 1S 0.70214 0.70196 -0.14630 -0.17338 -0.06583 2 2S 0.01431 0.01305 0.33579 0.36123 0.11776 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 -0.00079 -0.00008 -0.09417 -0.01244 0.38128 6 3S 0.01113 0.01379 0.22432 0.42136 0.27312 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 -0.00115 -0.00012 -0.00205 0.00277 0.23768 10 4XX -0.00581 -0.00638 0.01533 0.00060 -0.00781 11 4YY -0.00581 -0.00638 0.01533 0.00060 -0.00781 12 4ZZ -0.00469 -0.00660 0.01543 -0.00295 -0.02513 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 H 1S 0.00000 0.00096 0.22388 0.00000 -0.24593 17 2S 0.00000 -0.00290 0.07371 0.00000 -0.00963 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00213 0.00000 0.00000 0.03757 0.00000 21 3 F 1S -0.70214 0.70196 -0.14630 0.17338 -0.06583 22 2S -0.01431 0.01305 0.33579 -0.36123 0.11776 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00079 0.00008 0.09417 -0.01244 -0.38128 26 3S -0.01113 0.01379 0.22432 -0.42136 0.27312 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00115 0.00012 0.00205 0.00277 -0.23768 30 4XX 0.00581 -0.00638 0.01533 -0.00060 -0.00781 31 4YY 0.00581 -0.00638 0.01533 -0.00060 -0.00781 32 4ZZ 0.00469 -0.00660 0.01543 0.00295 -0.02513 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 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)--O Eigenvalues -- -0.03703 -0.03703 0.03289 0.03289 0.06119 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00678 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06992 3 2PX 0.00000 0.43134 0.46872 0.00000 0.00000 4 2PY 0.43134 0.00000 0.00000 0.46872 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49850 6 3S 0.00000 0.00000 0.00000 0.00000 0.05417 7 3PX 0.00000 0.35623 0.36698 0.00000 0.00000 8 3PY 0.35623 0.00000 0.00000 0.36698 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.39261 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.02096 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.02096 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.03925 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01682 -0.00641 0.00000 0.00000 15 4YZ -0.01682 0.00000 0.00000 -0.00641 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.02067 0.00000 0.00000 0.00000 19 3PY 0.02067 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02266 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00678 22 2S 0.00000 0.00000 0.00000 0.00000 0.06992 23 2PX 0.00000 0.43134 -0.46872 0.00000 0.00000 24 2PY 0.43134 0.00000 0.00000 -0.46872 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.49850 26 3S 0.00000 0.00000 0.00000 0.00000 -0.05417 27 3PX 0.00000 0.35623 -0.36698 0.00000 0.00000 28 3PY 0.35623 0.00000 0.00000 -0.36698 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.39261 30 4XX 0.00000 0.00000 0.00000 0.00000 0.02096 31 4YY 0.00000 0.00000 0.00000 0.00000 0.02096 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03925 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.01682 -0.00641 0.00000 0.00000 35 4YZ 0.01682 0.00000 0.00000 -0.00641 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.54902 1.32014 1.42815 1.42815 1.43788 1 1 F 1S 0.09425 -0.05378 0.00000 0.00000 0.00666 2 2S 0.03657 -1.06160 0.00000 0.00000 -0.71718 3 2PX 0.00000 0.00000 0.00000 0.67271 0.00000 4 2PY 0.00000 0.00000 0.67271 0.00000 0.00000 5 2PZ 0.01811 -0.36402 0.00000 0.00000 0.04248 6 3S -1.49077 1.89858 0.00000 0.00000 1.10357 7 3PX 0.00000 0.00000 0.00000 -0.65325 0.00000 8 3PY 0.00000 0.00000 -0.65325 0.00000 0.00000 9 3PZ 0.41798 0.64058 0.00000 0.00000 0.41778 10 4XX 0.11277 -0.45492 0.00000 0.00000 -0.37754 11 4YY 0.11277 -0.45492 0.00000 0.00000 -0.37754 12 4ZZ 0.04315 -0.69090 0.00000 0.00000 -0.00087 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.12715 0.00000 15 4YZ 0.00000 0.00000 0.12715 0.00000 0.00000 16 2 H 1S 0.05159 0.00000 0.00000 0.00000 0.93254 17 2S 2.55521 0.00000 0.00000 0.00000 -0.54005 18 3PX 0.00000 0.00000 0.00000 0.04167 0.00000 19 3PY 0.00000 0.00000 0.04167 0.00000 0.00000 20 3PZ 0.00000 0.35626 0.00000 0.00000 0.00000 21 3 F 1S 0.09425 0.05378 0.00000 0.00000 0.00666 22 2S 0.03657 1.06160 0.00000 0.00000 -0.71718 23 2PX 0.00000 0.00000 0.00000 0.67271 0.00000 24 2PY 0.00000 0.00000 0.67271 0.00000 0.00000 25 2PZ -0.01811 -0.36402 0.00000 0.00000 -0.04248 26 3S -1.49077 -1.89858 0.00000 0.00000 1.10357 27 3PX 0.00000 0.00000 0.00000 -0.65325 0.00000 28 3PY 0.00000 0.00000 -0.65325 0.00000 0.00000 29 3PZ -0.41798 0.64058 0.00000 0.00000 -0.41778 30 4XX 0.11277 0.45492 0.00000 0.00000 -0.37754 31 4YY 0.11277 0.45492 0.00000 0.00000 -0.37754 32 4ZZ 0.04315 0.69090 0.00000 0.00000 -0.00087 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.12715 0.00000 35 4YZ 0.00000 0.00000 -0.12715 0.00000 0.00000 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.50813 1.62999 1.62999 1.79077 1.89107 1 1 F 1S -0.05661 0.00000 0.00000 -0.05783 0.00000 2 2S -0.27602 0.00000 0.00000 -0.91624 0.00000 3 2PX 0.00000 -0.66501 0.00000 0.00000 -0.11049 4 2PY 0.00000 0.00000 -0.66501 0.00000 0.00000 5 2PZ -0.68836 0.00000 0.00000 0.31474 0.00000 6 3S 0.87057 0.00000 0.00000 2.12111 0.00000 7 3PX 0.00000 0.78613 0.00000 0.00000 0.26698 8 3PY 0.00000 0.00000 0.78613 0.00000 0.00000 9 3PZ 0.60185 0.00000 0.00000 -1.10048 0.00000 10 4XX -0.16020 0.00000 0.00000 -0.29276 0.00000 11 4YY -0.16020 0.00000 0.00000 -0.29276 0.00000 12 4ZZ -0.37697 0.00000 0.00000 -0.40855 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.10831 0.00000 0.00000 0.51669 15 4YZ 0.00000 0.00000 0.10831 0.00000 0.00000 16 2 H 1S 0.09231 0.00000 0.00000 0.00000 0.00000 17 2S -0.11638 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.33757 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.45853 0.00000 21 3 F 1S -0.05661 0.00000 0.00000 0.05783 0.00000 22 2S -0.27602 0.00000 0.00000 0.91624 0.00000 23 2PX 0.00000 0.66501 0.00000 0.00000 -0.11049 24 2PY 0.00000 0.00000 0.66501 0.00000 0.00000 25 2PZ 0.68836 0.00000 0.00000 0.31474 0.00000 26 3S 0.87057 0.00000 0.00000 -2.12111 0.00000 27 3PX 0.00000 -0.78613 0.00000 0.00000 0.26698 28 3PY 0.00000 0.00000 -0.78613 0.00000 0.00000 29 3PZ -0.60185 0.00000 0.00000 -1.10048 0.00000 30 4XX -0.16020 0.00000 0.00000 0.29276 0.00000 31 4YY -0.16020 0.00000 0.00000 0.29276 0.00000 32 4ZZ -0.37697 0.00000 0.00000 0.40855 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.10831 0.00000 0.00000 -0.51669 35 4YZ 0.00000 0.00000 0.10831 0.00000 0.00000 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.89107 2.17504 2.17504 2.25242 2.25242 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 0.00000 0.00000 0.00000 0.00000 4 2PY -0.11049 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 0.00000 0.00000 0.00000 0.00000 8 3PY 0.26698 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 0.60874 0.00000 0.61607 11 4YY 0.00000 0.00000 -0.60874 0.00000 -0.61607 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.70291 0.00000 0.71138 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.51669 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.33757 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY -0.11049 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.26698 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.60874 0.00000 -0.61607 31 4YY 0.00000 0.00000 -0.60874 0.00000 0.61607 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.70291 0.00000 -0.71138 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ -0.51669 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 2.29623 2.46705 2.46705 3.11291 3.69709 1 1 F 1S -0.07536 0.00000 0.00000 0.01974 0.00000 2 2S -1.56924 0.00000 0.00000 -0.60061 0.00000 3 2PX 0.00000 0.14705 0.00000 0.00000 -0.08173 4 2PY 0.00000 0.00000 0.14705 0.00000 0.00000 5 2PZ 0.17207 0.00000 0.00000 0.06523 0.00000 6 3S 3.83251 0.00000 0.00000 1.20640 0.00000 7 3PX 0.00000 -0.22314 0.00000 0.00000 -0.28953 8 3PY 0.00000 0.00000 -0.22314 0.00000 0.00000 9 3PZ -0.69617 0.00000 0.00000 -1.20441 0.00000 10 4XX -0.33024 0.00000 0.00000 -0.47390 0.00000 11 4YY -0.33024 0.00000 0.00000 -0.47390 0.00000 12 4ZZ -0.79934 0.00000 0.00000 1.22530 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.74071 0.00000 0.00000 0.72546 15 4YZ 0.00000 0.00000 0.74071 0.00000 0.00000 16 2 H 1S -0.37419 0.00000 0.00000 0.00000 0.00000 17 2S -2.69311 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 1.42894 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.83194 0.00000 21 3 F 1S -0.07536 0.00000 0.00000 -0.01974 0.00000 22 2S -1.56924 0.00000 0.00000 0.60061 0.00000 23 2PX 0.00000 -0.14705 0.00000 0.00000 -0.08173 24 2PY 0.00000 0.00000 -0.14705 0.00000 0.00000 25 2PZ -0.17207 0.00000 0.00000 0.06523 0.00000 26 3S 3.83251 0.00000 0.00000 -1.20640 0.00000 27 3PX 0.00000 0.22314 0.00000 0.00000 -0.28953 28 3PY 0.00000 0.00000 0.22314 0.00000 0.00000 29 3PZ 0.69617 0.00000 0.00000 -1.20441 0.00000 30 4XX -0.33024 0.00000 0.00000 0.47390 0.00000 31 4YY -0.33024 0.00000 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3PZ 0.00000 0.00000 0.00000 0.42130 30 4XX 0.00039 0.00000 0.00000 0.00000 0.00162 31 4YY 0.00039 0.00000 0.00000 0.00000 0.00054 32 4ZZ -0.00980 0.00000 0.00000 0.00000 0.00088 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00162 32 4ZZ 0.00088 0.00497 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00065 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 Gross orbital populations: 1 1 1 F 1S 1.99289 2 2S 0.91674 3 2PX 1.13885 4 2PY 1.13885 5 2PZ 1.13300 6 3S 0.92374 7 3PX 0.85112 8 3PY 0.85112 9 3PZ 0.63741 10 4XX 0.01002 11 4YY 0.01002 12 4ZZ 0.00613 13 4XY 0.00000 14 4XZ 0.00181 15 4YZ 0.00181 16 2 H 1S 0.55467 17 2S 0.11710 18 3PX 0.01644 19 3PY 0.01644 20 3PZ 0.06834 21 3 F 1S 1.99289 22 2S 0.91674 23 2PX 1.13885 24 2PY 1.13885 25 2PZ 1.13300 26 3S 0.92374 27 3PX 0.85112 28 3PY 0.85112 29 3PZ 0.63741 30 4XX 0.01002 31 4YY 0.01002 32 4ZZ 0.00613 33 4XY 0.00000 34 4XZ 0.00181 35 4YZ 0.00181 Condensed to atoms (all electrons): 1 2 3 1 F 9.621587 0.242734 -0.250819 2 H 0.242734 0.287530 0.242734 3 F -0.250819 0.242734 9.621587 Mulliken charges: 1 1 F -0.613502 2 H 0.227003 3 F -0.613502 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.386498 3 F -0.613502 Electronic spatial extent (au): = 78.5073 Charge= -1.0000 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= -10.9114 YY= -10.9114 ZZ= -16.8194 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9693 YY= 1.9693 ZZ= -3.9387 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= -5.9535 YYYY= -5.9535 ZZZZ= -59.9285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.9845 XXZZ= -10.4536 YYZZ= -10.4536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.517825761649D+01 E-N=-5.580734149635D+02 KE= 2.004700950912D+02 Symmetry AG KE= 8.636889500735D+01 Symmetry B1G KE= 1.987105157172D-35 Symmetry B2G KE= 6.497780050631D+00 Symmetry B3G KE= 6.497780050631D+00 Symmetry AU KE= 4.370010228291D-35 Symmetry B1U KE= 8.983904750306D+01 Symmetry B2U KE= 5.633296239790D+00 Symmetry B3U KE= 5.633296239790D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -24.223327 37.077599 2 (SGG)--O -24.223287 37.072394 3 (SGG)--O -0.875165 3.189812 4 (SGU)--O -0.697513 4.157129 5 (SGG)--O -0.207819 2.922242 6 (PIU)--O -0.037025 2.816648 7 (PIU)--O -0.037025 2.816648 8 (PIG)--O 0.032886 3.248890 9 (PIG)--O 0.032886 3.248890 10 (SGU)--O 0.061188 3.684796 11 (SGG)--V 0.549025 1.181875 12 (SGU)--V 1.320143 2.966849 13 (PIU)--V 1.428150 4.774842 14 (PIU)--V 1.428150 4.774842 15 (SGG)--V 1.437877 3.011660 16 (SGG)--V 1.508127 5.224281 17 (PIG)--V 1.629985 4.685121 18 (PIG)--V 1.629985 4.685121 19 (SGU)--V 1.790767 2.941912 20 (PIU)--V 1.891070 2.551150 21 (PIU)--V 1.891070 2.551150 22 (DLTG)--V 2.175040 2.758103 23 (DLTG)--V 2.175040 2.758103 24 (DLTU)--V 2.252419 2.842913 25 (DLTU)--V 2.252419 2.842913 26 (SGG)--V 2.296229 3.724889 27 (PIG)--V 2.467049 3.259527 28 (PIG)--V 2.467049 3.259527 29 (SGU)--V 3.112912 4.300704 30 (PIU)--V 3.697086 4.377813 31 (PIU)--V 3.697086 4.377813 32 (SGG)--V 4.046295 5.823914 33 (SGU)--V 4.051099 10.619942 34 (SGU)--V 4.833943 8.625497 35 (SGG)--V 4.881155 13.111691 Total kinetic energy from orbitals= 2.004700950912D+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: ck2917_hf2-_optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99998 -23.96158 2 F 1 S Val( 2S) 1.88352 -0.84384 3 F 1 S Ryd( 3S) 0.00051 2.70833 4 F 1 S Ryd( 4S) 0.00021 3.62938 5 F 1 px Val( 2p) 1.99800 -0.00025 6 F 1 px Ryd( 3p) 0.00029 1.55917 7 F 1 py Val( 2p) 1.99800 -0.00025 8 F 1 py Ryd( 3p) 0.00029 1.55917 9 F 1 pz Val( 2p) 1.85779 0.03434 10 F 1 pz Ryd( 3p) 0.00232 1.90645 11 F 1 dxy Ryd( 3d) 0.00000 2.21373 12 F 1 dxz Ryd( 3d) 0.00098 2.42755 13 F 1 dyz Ryd( 3d) 0.00098 2.42755 14 F 1 dx2y2 Ryd( 3d) 0.00000 2.21373 15 F 1 dz2 Ryd( 3d) 0.00124 3.18566 16 H 2 S Val( 2S) 0.50194 0.96246 17 H 2 S Ryd( 1S) 0.00570 0.76904 18 H 2 px Ryd( 2p) 0.00147 3.13628 19 H 2 py Ryd( 2p) 0.00147 3.13628 20 H 2 pz Ryd( 2p) 0.00122 4.61268 21 F 3 S Cor( 1S) 1.99998 -23.96158 22 F 3 S Val( 2S) 1.88352 -0.84384 23 F 3 S Ryd( 3S) 0.00051 2.70833 24 F 3 S Ryd( 4S) 0.00021 3.62938 25 F 3 px Val( 2p) 1.99800 -0.00025 26 F 3 px Ryd( 3p) 0.00029 1.55917 27 F 3 py Val( 2p) 1.99800 -0.00025 28 F 3 py Ryd( 3p) 0.00029 1.55917 29 F 3 pz Val( 2p) 1.85779 0.03434 30 F 3 pz Ryd( 3p) 0.00232 1.90645 31 F 3 dxy Ryd( 3d) 0.00000 2.21373 32 F 3 dxz Ryd( 3d) 0.00098 2.42755 33 F 3 dyz Ryd( 3d) 0.00098 2.42755 34 F 3 dx2y2 Ryd( 3d) 0.00000 2.21373 35 F 3 dz2 Ryd( 3d) 0.00124 3.18566 WARNING: Population inversion found on atom H 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.74411 1.99998 7.73731 0.00682 9.74411 H 2 0.48822 0.00000 0.50194 0.00984 0.51178 F 3 -0.74411 1.99998 7.73731 0.00682 9.74411 ======================================================================= * Total * -1.00000 3.99995 15.97656 0.02348 20.00000 Natural Population -------------------------------------------------------- Core 3.99995 ( 99.9989% of 4) Valence 15.97656 ( 99.8535% of 16) Natural Minimal Basis 19.97652 ( 99.8826% of 20) Natural Rydberg Basis 0.02348 ( 0.1174% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.88)2p( 5.85) H 2 1S( 0.01)2S( 0.50) F 3 [core]2S( 1.88)2p( 5.85) 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 19.73466 0.26534 2 1 0 7 1 1 0.39 2(2) 1.90 19.73466 0.26534 2 1 0 7 1 1 0.39 3(1) 1.80 19.73466 0.26534 2 1 0 7 1 1 0.39 4(2) 1.80 19.73466 0.26534 2 1 0 7 1 1 0.39 5(1) 1.70 19.48310 0.51690 2 0 0 8 0 1 0.39 6(2) 1.70 19.48310 0.51690 2 0 0 8 0 1 0.39 7(1) 1.60 19.48310 0.51690 2 0 0 8 0 1 0.39 8(2) 1.60 19.48310 0.51690 2 0 0 8 0 1 0.39 9(1) 1.50 19.48310 0.51690 2 0 0 8 0 1 0.39 10(2) 1.50 19.48310 0.51690 2 0 0 8 0 1 0.39 11(1) 1.90 19.73466 0.26534 2 1 0 7 1 1 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99995 ( 99.999% of 4) Valence Lewis 15.73471 ( 98.342% of 16) ================== ============================ Total Lewis 19.73466 ( 98.673% of 20) ----------------------------------------------------- Valence non-Lewis 0.24944 ( 1.247% of 20) Rydberg non-Lewis 0.01589 ( 0.079% of 20) ================== ============================ Total non-Lewis 0.26534 ( 1.327% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99852) BD ( 1) F 1 - H 2 ( 85.62%) 0.9253* F 1 s( 45.20%)p 1.21( 54.75%)d 0.00( 0.06%) 0.0000 -0.6722 0.0106 0.0045 0.0000 0.0000 0.0000 0.0000 0.7395 -0.0255 0.0000 0.0000 0.0000 0.0000 -0.0237 ( 14.38%) 0.3793* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0002 0.0000 0.0000 -0.0422 2. (1.99998) 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. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99889) LP ( 1) F 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 0.0000 5. (1.99889) LP ( 2) F 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0081 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0000 0.0000 6. (1.99683) LP ( 3) F 1 s( 54.80%)p 0.82( 45.19%)d 0.00( 0.01%) 0.0000 0.7402 0.0090 0.0024 0.0000 0.0000 0.0000 0.0000 0.6722 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0106 7. (1.99889) LP ( 1) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 8. (1.99889) LP ( 2) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0081 0.0000 0.0000 0.0000 0.0000 0.0195 0.0000 0.0000 9. (1.99683) LP ( 3) F 3 s( 54.81%)p 0.82( 45.18%)d 0.00( 0.01%) 0.0000 0.7403 0.0090 0.0024 0.0000 0.0000 0.0000 0.0000 -0.6721 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0106 10. (1.74695) LP ( 4) F 3 s( 45.19%)p 1.21( 54.75%)d 0.00( 0.06%) 0.0000 0.6721 -0.0113 -0.0031 0.0000 0.0000 0.0000 0.0000 0.7397 -0.0216 0.0000 0.0000 0.0000 0.0000 0.0239 11. (0.00178) RY*( 1) F 1 s( 14.88%)p 5.72( 85.12%)d 0.00( 0.00%) 0.0000 0.0138 -0.2274 0.3112 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.9224 0.0000 0.0000 0.0000 0.0000 0.0062 12. (0.00037) RY*( 2) F 1 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0200 -0.6599 0.0000 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 0.0000 13. (0.00037) RY*( 3) F 1 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 -0.6599 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 14. (0.00006) RY*( 4) F 1 s( 74.92%)p 0.00( 0.23%)d 0.33( 24.84%) 15. (0.00000) RY*( 5) F 1 s( 84.74%)p 0.17( 14.63%)d 0.01( 0.63%) 16. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 18. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 19. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(10) F 1 s( 25.47%)p 0.00( 0.08%)d 2.92( 74.45%) 21. (0.00570) RY*( 1) H 2 s(100.00%)p 0.00( 0.00%) 0.0002 1.0000 0.0000 0.0000 -0.0010 22. (0.00211) RY*( 2) H 2 s( 0.18%)p99.99( 99.82%) 0.0422 -0.0010 0.0000 0.0000 -0.9991 23. (0.00147) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00147) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00175) RY*( 1) F 3 s( 14.88%)p 5.72( 85.12%)d 0.00( 0.00%) 0.0000 0.0110 -0.2284 0.3106 0.0000 0.0000 0.0000 0.0000 0.0146 0.9225 0.0000 0.0000 0.0000 0.0000 0.0054 26. (0.00037) RY*( 2) F 3 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 -0.0200 0.6599 0.0000 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 0.0000 27. (0.00037) RY*( 3) F 3 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.6599 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 28. (0.00006) RY*( 4) F 3 s( 74.91%)p 0.00( 0.25%)d 0.33( 24.84%) 29. (0.00000) RY*( 5) F 3 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 56.45%)d 0.77( 43.55%) 32. (0.00000) RY*( 8) F 3 s( 81.69%)p 0.16( 12.77%)d 0.07( 5.54%) 33. (0.00000) RY*( 9) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(10) F 3 s( 28.51%)p 0.07( 1.94%)d 2.44( 69.55%) 35. (0.24944) BD*( 1) F 1 - H 2 ( 14.38%) 0.3793* F 1 s( 45.20%)p 1.21( 54.75%)d 0.00( 0.06%) 0.0000 0.6722 -0.0106 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.7395 0.0255 0.0000 0.0000 0.0000 0.0000 0.0237 ( 85.62%) -0.9253* H 2 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0002 0.0000 0.0000 0.0422 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 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 1 -- -- 90.0 90.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 3) F 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 4) F 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 - H 2 / 35. BD*( 1) F 1 - H 2 4.52 1.96 0.090 2. CR ( 1) F 1 / 21. RY*( 1) H 2 0.72 24.73 0.119 4. LP ( 1) F 1 / 24. RY*( 4) H 2 1.16 3.14 0.054 5. LP ( 2) F 1 / 23. RY*( 3) H 2 1.16 3.14 0.054 6. LP ( 3) F 1 / 21. RY*( 1) H 2 2.61 1.28 0.052 6. LP ( 3) F 1 / 35. BD*( 1) F 1 - H 2 0.74 1.82 0.035 35. BD*( 1) F 1 - H 2 / 14. RY*( 4) F 1 8.17 1.51 0.281 35. BD*( 1) F 1 - H 2 / 20. RY*( 10) F 1 10.45 1.22 0.286 35. BD*( 1) F 1 - H 2 / 22. RY*( 2) H 2 1.32 3.29 0.166 from unit 1 to unit 2 1. BD ( 1) F 1 - H 2 / 25. RY*( 1) F 3 1.90 2.47 0.061 1. BD ( 1) F 1 - H 2 / 28. RY*( 4) F 3 0.18 3.47 0.023 4. LP ( 1) F 1 / 26. RY*( 2) F 3 0.22 2.11 0.019 5. LP ( 2) F 1 / 27. RY*( 3) F 3 0.22 2.11 0.019 6. LP ( 3) F 1 / 25. RY*( 1) F 3 0.26 2.33 0.022 35. BD*( 1) F 1 - H 2 / 25. RY*( 1) F 3 1.51 0.51 0.070 35. BD*( 1) F 1 - H 2 / 28. RY*( 4) F 3 7.97 1.51 0.277 35. BD*( 1) F 1 - H 2 / 32. RY*( 8) F 3 0.86 2.77 0.124 35. BD*( 1) F 1 - H 2 / 34. RY*( 10) F 3 5.76 1.37 0.225 from unit 2 to unit 1 3. CR ( 1) F 3 / 21. RY*( 1) H 2 0.72 24.73 0.119 3. CR ( 1) F 3 / 35. BD*( 1) F 1 - H 2 14.97 25.28 0.587 7. LP ( 1) F 3 / 12. RY*( 2) F 1 0.22 2.11 0.019 7. LP ( 1) F 3 / 24. RY*( 4) H 2 1.16 3.14 0.054 8. LP ( 2) F 3 / 13. RY*( 3) F 1 0.22 2.11 0.019 8. LP ( 2) F 3 / 23. RY*( 3) H 2 1.16 3.14 0.054 9. LP ( 3) F 3 / 11. RY*( 1) F 1 0.25 2.33 0.022 9. LP ( 3) F 3 / 21. RY*( 1) H 2 2.61 1.28 0.052 9. LP ( 3) F 3 / 35. BD*( 1) F 1 - H 2 14.41 1.82 0.154 10. LP ( 4) F 3 / 11. RY*( 1) F 1 3.61 2.13 0.084 10. LP ( 4) F 3 / 14. RY*( 4) F 1 5.59 3.13 0.126 10. LP ( 4) F 3 / 20. RY*( 10) F 1 3.99 2.84 0.102 10. LP ( 4) F 3 / 21. RY*( 1) H 2 8.23 1.07 0.090 10. LP ( 4) F 3 / 22. RY*( 2) H 2 3.46 4.91 0.124 10. LP ( 4) F 3 / 35. BD*( 1) F 1 - H 2 391.32 1.62 0.710 within unit 2 10. LP ( 4) F 3 / 28. RY*( 4) F 3 4.35 3.13 0.111 10. LP ( 4) F 3 / 32. RY*( 8) F 3 0.54 4.39 0.046 10. LP ( 4) F 3 / 34. RY*( 10) F 3 4.01 2.99 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) F 1 - H 2 1.99852 -0.64666 35(g),25(r),28(r) 2. CR ( 1) F 1 1.99998 -23.96169 21(v) 4. LP ( 1) F 1 1.99889 -0.00077 24(v),26(r) 5. LP ( 2) F 1 1.99889 -0.00077 23(v),27(r) 6. LP ( 3) F 1 1.99683 -0.50607 21(v),35(g),25(r) 11. RY*( 1) F 1 0.00178 1.82765 12. RY*( 2) F 1 0.00037 2.10532 13. RY*( 3) F 1 0.00037 2.10532 14. RY*( 4) F 1 0.00006 2.82473 15. RY*( 5) F 1 0.00000 4.23743 16. RY*( 6) F 1 0.00000 2.21373 17. RY*( 7) F 1 0.00000 1.88191 18. RY*( 8) F 1 0.00000 1.88191 19. RY*( 9) F 1 0.00000 2.21373 20. RY*( 10) F 1 0.00000 2.53825 21. RY*( 1) H 2 0.00570 0.76893 22. RY*( 2) H 2 0.00211 4.60618 23. RY*( 3) H 2 0.00147 3.13628 24. RY*( 4) H 2 0.00147 3.13628 35. BD*( 1) F 1 - H 2 0.24944 1.31416 21(g),20(g),14(g),28(r) 34(r),25(r),22(g),32(r) ------------------------------- Total Lewis 9.99311 ( 97.4378%) Valence non-Lewis 0.24944 ( 2.4322%) Rydberg non-Lewis 0.01333 ( 0.1300%) ------------------------------- Total unit 1 10.25589 (100.0000%) Charge unit 1 -0.25589 Molecular unit 2 (F) 3. CR ( 1) F 3 1.99998 -23.96174 35(r),21(r) 7. LP ( 1) F 3 1.99889 -0.00077 24(r),12(r) 8. LP ( 2) F 3 1.99889 -0.00077 23(r),13(r) 9. LP ( 3) F 3 1.99683 -0.50622 35(r),21(r),11(r) 10. LP ( 4) F 3 1.74695 -0.30116 35(r),21(r),14(r),28(g) 34(g),20(r),11(r),22(r) 32(g) 25. RY*( 1) F 3 0.00175 1.82605 26. RY*( 2) F 3 0.00037 2.10532 27. RY*( 3) F 3 0.00037 2.10532 28. RY*( 4) F 3 0.00006 2.82608 29. RY*( 5) F 3 0.00000 1.88191 30. RY*( 6) F 3 0.00000 2.21373 31. RY*( 7) F 3 0.00000 1.88191 32. RY*( 8) F 3 0.00000 4.08780 33. RY*( 9) F 3 0.00000 2.21373 34. RY*( 10) F 3 0.00000 2.68792 ------------------------------- Total Lewis 9.74155 ( 99.9737%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00256 ( 0.0263%) ------------------------------- Total unit 2 9.74411 (100.0000%) Charge unit 2 -0.74411 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 0.394668647 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000000000 3 9 -0.394668647 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.394668647 RMS 0.186048584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.394668647 RMS 0.279072876 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.76963 R2 0.00000 0.76963 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 0 Eigenvalues --- 0.02351 0.02351 0.76963 0.76963 RFO step: Lambda=-2.93129963D-01 EMin= 2.35110177D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.66296 0.39467 0.00000 0.21213 0.21213 1.87509 R2 1.66296 0.39467 0.00000 0.21213 0.21213 1.87509 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.394669 0.000450 NO RMS Force 0.279073 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-1.328104D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.447525 0.153835 -0.537449 2 1 0 -0.544730 0.153835 -0.537449 3 9 0 -1.536985 0.153835 -0.537449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 0.992255 0.000000 3 F 1.984511 0.992255 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 0.992255 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -0.992255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.5089976 13.5089976 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1984853128 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 7.13D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_hf2-_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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.61D-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=1087757. 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) = -200.254235124 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0022 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 0.144258292 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000000000 3 9 -0.144258292 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.144258292 RMS 0.068004011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.144258292 RMS 0.102006016 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= -1.07D-01 DEPred=-1.33D-01 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.97504 R2 0.20541 0.97504 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.15857864 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.01715729 Iteration 3 RMS(Cart)= 0.01715729 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87509 0.14426 0.42426 0.00000 0.42426 2.29936 R2 1.87509 0.14426 0.42426 0.00000 0.42426 2.29936 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.144258 0.000450 NO RMS Force 0.102006 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.300000 0.001200 NO Predicted change in Energy=-9.007301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.672036 0.153835 -0.537449 2 1 0 -0.544730 0.153835 -0.537449 3 9 0 -1.761496 0.153835 -0.537449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.216766 0.000000 3 F 2.433533 1.216766 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1.216766 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.216766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9837104 8.9837104 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 25.4419163007 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 1.02D-02 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_hf2-_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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.61D-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=1087757. 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) = -200.286298736 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0054 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 -0.027406977 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000000000 3 9 0.027406977 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027406977 RMS 0.012919773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027406977 RMS 0.019379659 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 R2 A1 A2 R1 0.58712 R2 -0.18251 0.58712 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02351 0.02351 0.40462 0.76963 RFO step: Lambda= 0.00000000D+00 EMin= 2.35110177D-02 Quartic linear search produced a step of -0.30507. Iteration 1 RMS(Cart)= 0.09152170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.23D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29936 -0.02741 -0.12943 0.00000 -0.12943 2.16992 R2 2.29936 -0.02741 -0.12943 0.00000 -0.12943 2.16992 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027407 0.000450 NO RMS Force 0.019380 0.000300 NO Maximum Displacement 0.129431 0.001800 NO RMS Displacement 0.091522 0.001200 NO Predicted change in Energy=-3.162820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.603544 0.153835 -0.537449 2 1 0 -0.544730 0.153835 -0.537449 3 9 0 -1.693004 0.153835 -0.537449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.148274 0.000000 3 F 2.296549 1.148274 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1.148274 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.148274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0873907 10.0873907 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.9594711730 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.87D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_hf2-_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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.61D-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=1087757. 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) = -200.289984587 A.U. after 9 cycles NFock= 9 Conv=0.12D-09 -V/T= 2.0048 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 0.001181274 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000000000 3 9 -0.001181274 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181274 RMS 0.000556858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001181274 RMS 0.000835287 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.69D-03 DEPred=-3.16D-04 R= 1.17D+01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4913D-01 Trust test= 1.17D+01 RLast= 1.83D-01 DXMaxT set to 5.49D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.49525 R2 -0.27438 0.49525 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02351 0.02351 0.22088 0.76963 RFO step: Lambda= 0.00000000D+00 EMin= 2.35110177D-02 Quartic linear search produced a step of -0.03341. Iteration 1 RMS(Cart)= 0.00305761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.01D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16992 0.00118 0.00432 0.00000 0.00432 2.17425 R2 2.16992 0.00118 0.00432 0.00000 0.00432 2.17425 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.004324 0.001800 NO RMS Displacement 0.003058 0.001200 NO Predicted change in Energy=-6.086000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.605832 0.153835 -0.537449 2 1 0 -0.544730 0.153835 -0.537449 3 9 0 -1.695292 0.153835 -0.537449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.150562 0.000000 3 F 2.301125 1.150562 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1.150562 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.150562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0473073 10.0473073 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.9058545332 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.91D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_hf2-_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) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1087757. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.289989654 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0048 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 -0.000006309 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000000000 3 9 0.000006309 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000002974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006309 RMS 0.000004461 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.07D-06 DEPred=-6.09D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-03 DXNew= 9.2352D-01 1.8346D-02 Trust test= 8.33D-01 RLast= 6.12D-03 DXMaxT set to 5.49D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.52214 R2 -0.24749 0.52214 A1 0.00000 0.00000 0.02351 A2 0.00000 0.00000 0.00000 0.02351 ITU= 1 1 0 1 0 Eigenvalues --- 0.02351 0.02351 0.27464 0.76963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99469 0.00531 Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.14D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17425 -0.00001 -0.00002 0.00000 -0.00002 2.17423 R2 2.17425 -0.00001 -0.00002 0.00000 -0.00002 2.17423 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.449121D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1506 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1506 -DE/DX = 0.0 ! ! A1 L(1,2,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.605832 0.153835 -0.537449 2 1 0 -0.544730 0.153835 -0.537449 3 9 0 -1.695292 0.153835 -0.537449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.150562 0.000000 3 F 2.301125 1.150562 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1.150562 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.150562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0473073 10.0473073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.27725 -24.27725 -0.78372 -0.73927 -0.16896 Alpha occ. eigenvalues -- -0.02702 -0.02702 -0.00771 -0.00771 -0.00745 Alpha virt. eigenvalues -- 0.51822 0.98551 1.29580 1.43270 1.43270 Alpha virt. eigenvalues -- 1.46067 1.56219 1.56219 1.72814 1.90580 Alpha virt. eigenvalues -- 1.90580 2.16947 2.20088 2.20088 2.20681 Alpha virt. eigenvalues -- 2.20681 2.20714 2.20714 2.31016 3.13925 Alpha virt. eigenvalues -- 3.13925 3.49323 3.82782 4.40076 4.62557 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.27725 -24.27725 -0.78372 -0.73927 -0.16896 1 1 F 1S 0.70212 0.70220 -0.15946 -0.16994 -0.04772 2 2S 0.01362 0.01402 0.34540 0.35745 0.07011 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 -0.00023 -0.00020 -0.04251 -0.01918 0.36988 6 3S 0.01160 0.01002 0.35188 0.41413 0.23465 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 -0.00010 0.00024 -0.01612 -0.00721 0.25462 10 4XX -0.00580 -0.00551 0.00432 -0.00088 -0.01278 11 4YY -0.00580 -0.00551 0.00432 -0.00088 -0.01278 12 4ZZ -0.00602 -0.00585 0.01357 0.00206 -0.03280 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 H 1S 0.00061 0.00000 0.09686 0.00000 -0.23785 17 2S -0.00170 0.00000 0.04474 0.00000 -0.17050 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00086 0.00000 0.01928 0.00000 21 3 F 1S 0.70212 -0.70220 -0.15946 0.16994 -0.04772 22 2S 0.01362 -0.01402 0.34540 -0.35745 0.07011 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00023 -0.00020 0.04251 -0.01918 -0.36988 26 3S 0.01160 -0.01002 0.35188 -0.41413 0.23465 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00010 0.00024 0.01612 -0.00721 -0.25462 30 4XX -0.00580 0.00551 0.00432 0.00088 -0.01278 31 4YY -0.00580 0.00551 0.00432 0.00088 -0.01278 32 4ZZ -0.00602 0.00585 0.01357 -0.00206 -0.03280 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 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)--O Eigenvalues -- -0.02702 -0.02702 -0.00771 -0.00771 -0.00745 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00577 2 2S 0.00000 0.00000 0.00000 0.00000 -0.02455 3 2PX 0.44595 0.00000 0.00000 0.46046 0.00000 4 2PY 0.00000 0.44595 0.46046 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47277 6 3S 0.00000 0.00000 0.00000 0.00000 0.07637 7 3PX 0.36190 0.00000 0.00000 0.35820 0.00000 8 3PY 0.00000 0.36190 0.35820 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.35269 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01594 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01594 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02247 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01080 0.00000 0.00000 -0.00583 0.00000 15 4YZ 0.00000 -0.01080 -0.00583 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.01831 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.01831 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03262 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00577 22 2S 0.00000 0.00000 0.00000 0.00000 0.02455 23 2PX 0.44595 0.00000 0.00000 -0.46046 0.00000 24 2PY 0.00000 0.44595 -0.46046 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.47277 26 3S 0.00000 0.00000 0.00000 0.00000 -0.07637 27 3PX 0.36190 0.00000 0.00000 -0.35820 0.00000 28 3PY 0.00000 0.36190 -0.35820 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.35269 30 4XX 0.00000 0.00000 0.00000 0.00000 0.01594 31 4YY 0.00000 0.00000 0.00000 0.00000 0.01594 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02247 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.01080 0.00000 0.00000 -0.00583 0.00000 35 4YZ 0.00000 0.01080 -0.00583 0.00000 0.00000 11 12 13 14 15 (SGG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.51822 0.98551 1.29580 1.43270 1.43270 1 1 F 1S 0.07602 -0.00044 -0.06280 0.00000 0.00000 2 2S -0.13221 0.12474 -1.24942 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.65557 4 2PY 0.00000 0.00000 0.00000 -0.65557 0.00000 5 2PZ 0.23277 -0.33254 -0.27441 0.00000 0.00000 6 3S -0.69423 -0.43685 2.41089 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.65616 8 3PY 0.00000 0.00000 0.00000 0.65616 0.00000 9 3PZ 0.44224 0.15888 0.27486 0.00000 0.00000 10 4XX 0.02213 0.10329 -0.56794 0.00000 0.00000 11 4YY 0.02213 0.10329 -0.56794 0.00000 0.00000 12 4ZZ 0.00273 -0.12149 -0.64033 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 -0.08518 15 4YZ 0.00000 0.00000 0.00000 -0.08518 0.00000 16 2 H 1S 0.12224 -1.02284 0.00000 0.00000 0.00000 17 2S 1.69893 1.19622 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.15192 19 3PY 0.00000 0.00000 0.00000 0.15192 0.00000 20 3PZ 0.00000 0.00000 0.07175 0.00000 0.00000 21 3 F 1S 0.07602 -0.00044 0.06280 0.00000 0.00000 22 2S -0.13221 0.12474 1.24942 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 -0.65557 24 2PY 0.00000 0.00000 0.00000 -0.65557 0.00000 25 2PZ -0.23277 0.33254 -0.27441 0.00000 0.00000 26 3S -0.69423 -0.43685 -2.41089 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.65616 28 3PY 0.00000 0.00000 0.00000 0.65616 0.00000 29 3PZ -0.44224 -0.15888 0.27486 0.00000 0.00000 30 4XX 0.02213 0.10329 0.56794 0.00000 0.00000 31 4YY 0.02213 0.10329 0.56794 0.00000 0.00000 32 4ZZ 0.00273 -0.12149 0.64033 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.08518 35 4YZ 0.00000 0.00000 0.00000 0.08518 0.00000 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.46067 1.56219 1.56219 1.72814 1.90580 1 1 F 1S -0.05211 0.00000 0.00000 -0.02940 0.00000 2 2S -0.92485 0.00000 0.00000 -0.58941 0.00000 3 2PX 0.00000 -0.67679 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.67679 0.00000 -0.17138 5 2PZ -0.49090 0.00000 0.00000 0.56270 0.00000 6 3S 1.96947 0.00000 0.00000 1.13780 0.00000 7 3PX 0.00000 0.75163 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.75163 0.00000 0.27667 9 3PZ 0.47276 0.00000 0.00000 -0.85044 0.00000 10 4XX -0.45815 0.00000 0.00000 -0.13165 0.00000 11 4YY -0.45815 0.00000 0.00000 -0.13165 0.00000 12 4ZZ -0.34541 0.00000 0.00000 -0.38522 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.03430 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.03430 0.00000 0.50667 16 2 H 1S 0.38011 0.00000 0.00000 0.00000 0.00000 17 2S -0.69267 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.47257 20 3PZ 0.00000 0.00000 0.00000 -0.24236 0.00000 21 3 F 1S -0.05211 0.00000 0.00000 0.02940 0.00000 22 2S -0.92485 0.00000 0.00000 0.58941 0.00000 23 2PX 0.00000 0.67679 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.67679 0.00000 -0.17138 25 2PZ 0.49090 0.00000 0.00000 0.56270 0.00000 26 3S 1.96947 0.00000 0.00000 -1.13780 0.00000 27 3PX 0.00000 -0.75163 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.75163 0.00000 0.27667 29 3PZ -0.47276 0.00000 0.00000 -0.85044 0.00000 30 4XX -0.45815 0.00000 0.00000 0.13165 0.00000 31 4YY -0.45815 0.00000 0.00000 0.13165 0.00000 32 4ZZ -0.34541 0.00000 0.00000 0.38522 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.03430 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.03430 0.00000 -0.50667 21 22 23 24 25 (PIU)--V (SGG)--V (DLTG)-- (DLTG)-- (DLTU)-- Eigenvalues -- 1.90580 2.16947 2.20088 2.20088 2.20681 1 1 F 1S 0.00000 -0.06410 0.00000 0.00000 0.00000 2 2S 0.00000 -1.21034 0.00000 0.00000 0.00000 3 2PX -0.17138 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.30291 0.00000 0.00000 0.00000 6 3S 0.00000 2.75732 0.00000 0.00000 0.00000 7 3PX 0.27667 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.77006 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.21474 0.61221 0.00000 0.61253 11 4YY 0.00000 -0.21474 -0.61221 0.00000 -0.61253 12 4ZZ 0.00000 -0.82027 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70692 0.00000 14 4XZ 0.50667 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.01526 0.00000 0.00000 0.00000 17 2S 0.00000 -1.78996 0.00000 0.00000 0.00000 18 3PX -0.47257 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 -0.06410 0.00000 0.00000 0.00000 22 2S 0.00000 -1.21034 0.00000 0.00000 0.00000 23 2PX -0.17138 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.30291 0.00000 0.00000 0.00000 26 3S 0.00000 2.75732 0.00000 0.00000 0.00000 27 3PX 0.27667 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.77006 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.21474 0.61221 0.00000 -0.61253 31 4YY 0.00000 -0.21474 -0.61221 0.00000 0.61253 32 4ZZ 0.00000 -0.82027 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.70692 0.00000 34 4XZ -0.50667 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (DLTU)-- (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 2.20681 2.20714 2.20714 2.31016 3.13925 1 1 F 1S 0.00000 0.00000 0.00000 0.02730 0.00000 2 2S 0.00000 0.00000 0.00000 -0.30723 0.00000 3 2PX 0.00000 0.00000 0.04532 0.00000 0.00000 4 2PY 0.00000 0.04532 0.00000 0.00000 0.08831 5 2PZ 0.00000 0.00000 0.00000 0.28247 0.00000 6 3S 0.00000 0.00000 0.00000 0.28065 0.00000 7 3PX 0.00000 0.00000 -0.05146 0.00000 0.00000 8 3PY 0.00000 -0.05146 0.00000 0.00000 -0.23856 9 3PZ 0.00000 0.00000 0.00000 -0.30404 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.29286 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.29286 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.57989 0.00000 13 4XY 0.70729 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.70903 0.00000 0.00000 15 4YZ 0.00000 0.70903 0.00000 0.00000 0.55047 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.99566 20 3PZ 0.00000 0.00000 0.00000 0.18377 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 -0.02730 0.00000 22 2S 0.00000 0.00000 0.00000 0.30723 0.00000 23 2PX 0.00000 0.00000 -0.04532 0.00000 0.00000 24 2PY 0.00000 -0.04532 0.00000 0.00000 0.08831 25 2PZ 0.00000 0.00000 0.00000 0.28247 0.00000 26 3S 0.00000 0.00000 0.00000 -0.28065 0.00000 27 3PX 0.00000 0.00000 0.05146 0.00000 0.00000 28 3PY 0.00000 0.05146 0.00000 0.00000 -0.23856 29 3PZ 0.00000 0.00000 0.00000 -0.30404 0.00000 30 4XX 0.00000 0.00000 0.00000 0.29286 0.00000 31 4YY 0.00000 0.00000 0.00000 0.29286 0.00000 32 4ZZ 0.00000 0.00000 0.00000 -0.57989 0.00000 33 4XY -0.70729 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.70903 0.00000 0.00000 35 4YZ 0.00000 0.70903 0.00000 0.00000 -0.55047 31 32 33 34 35 (PIU)--V (SGG)--V (SGU)--V (SGU)--V (SGG)--V Eigenvalues -- 3.13925 3.49323 3.82782 4.40076 4.62557 1 1 F 1S 0.00000 -0.04165 -0.35384 -0.12462 -0.49759 2 2S 0.00000 0.71875 -0.61834 0.01180 -1.66313 3 2PX 0.08831 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.22934 0.07608 0.10277 0.25314 6 3S 0.00000 -1.06807 3.49662 0.81469 6.69007 7 3PX -0.23856 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.90655 -0.44092 0.64323 -1.02596 10 4XX 0.00000 0.22977 -1.51114 -0.27021 -2.11281 11 4YY 0.00000 0.22977 -1.51114 -0.27021 -2.11281 12 4ZZ 0.00000 -0.82754 -0.92418 -1.36664 -1.66515 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.55047 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 1.42432 0.00000 0.00000 -0.70551 17 2S 0.00000 0.84429 0.00000 0.00000 -2.32249 18 3PX 0.99566 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.56513 1.74708 0.00000 21 3 F 1S 0.00000 -0.04165 0.35384 0.12462 -0.49759 22 2S 0.00000 0.71875 0.61834 -0.01180 -1.66313 23 2PX 0.08831 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.22934 0.07608 0.10277 -0.25314 26 3S 0.00000 -1.06807 -3.49662 -0.81469 6.69007 27 3PX -0.23856 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -0.90655 -0.44092 0.64323 1.02596 30 4XX 0.00000 0.22977 1.51114 0.27021 -2.11281 31 4YY 0.00000 0.22977 1.51114 0.27021 -2.11281 32 4ZZ 0.00000 -0.82754 0.92418 1.36664 -1.66515 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.55047 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08537 2 2S -0.19924 0.50594 3 2PX 0.00000 0.00000 0.82179 4 2PY 0.00000 0.00000 0.00000 0.82179 5 2PZ -0.02128 -0.01444 0.00000 0.00000 0.72498 6 3S -0.24590 0.56889 0.00000 0.00000 0.19998 7 3PX 0.00000 0.00000 0.65266 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.65266 0.00000 9 3PZ -0.02059 0.00210 0.00000 0.00000 0.52348 10 4XX -0.01555 0.00104 0.00000 0.00000 -0.02485 11 4YY -0.01555 0.00104 0.00000 0.00000 -0.02485 12 4ZZ -0.01831 0.00702 0.00000 0.00000 -0.04674 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01500 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01500 0.00000 16 2 H 1S -0.00733 0.03358 0.00000 0.00000 -0.18419 17 2S -0.00039 0.00696 0.00000 0.00000 -0.12994 18 3PX 0.00000 0.00000 0.01633 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.01633 0.00000 20 3PZ -0.00497 0.01541 0.00000 0.00000 -0.03158 21 3 F 1S -0.00263 0.00379 0.00000 0.00000 -0.02285 22 2S 0.00379 -0.00833 0.00000 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0.01199 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.01199 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00100 32 4ZZ 0.00180 0.00368 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00030 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08537 2 2S -0.04868 0.50594 3 2PX 0.00000 0.00000 0.82179 4 2PY 0.00000 0.00000 0.00000 0.82179 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.72498 6 3S -0.04220 0.43435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32601 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32601 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26149 10 4XX -0.00036 0.00046 0.00000 0.00000 0.00000 11 4YY -0.00036 0.00046 0.00000 0.00000 0.00000 12 4ZZ -0.00042 0.00314 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 H 1S -0.00009 0.00352 0.00000 0.00000 0.02398 17 2S -0.00002 0.00181 0.00000 0.00000 0.01394 18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00071 0.00000 20 3PZ -0.00007 0.00238 0.00000 0.00000 0.00674 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 3S 0.00000 -0.00006 0.00000 0.00000 -0.00050 27 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 29 3PZ 0.00002 -0.00074 0.00000 0.00000 -0.00308 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.71290 7 3PX 0.00000 0.51856 8 3PY 0.00000 0.00000 0.51856 9 3PZ 0.00000 0.00000 0.00000 0.37907 10 4XX -0.00451 0.00000 0.00000 0.00000 0.00100 11 4YY -0.00451 0.00000 0.00000 0.00000 0.00033 12 4ZZ -0.00555 0.00000 0.00000 0.00000 0.00060 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 H 1S -0.01239 0.00000 0.00000 0.06135 0.00068 17 2S -0.02556 0.00000 0.00000 0.03753 0.00157 18 3PX 0.00000 0.00254 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00254 0.00000 0.00000 20 3PZ 0.00274 0.00000 0.00000 0.00694 0.00010 21 3 F 1S 0.00000 0.00000 0.00000 0.00002 0.00000 22 2S -0.00006 0.00000 0.00000 -0.00074 0.00000 23 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 25 2PZ -0.00050 0.00000 0.00000 -0.00308 0.00000 26 3S 0.00011 0.00000 0.00000 -0.00530 0.00000 27 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 29 3PZ -0.00530 0.00000 0.00000 -0.02318 -0.00011 30 4XX 0.00000 0.00000 0.00000 -0.00011 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.00011 0.00000 32 4ZZ -0.00014 0.00000 0.00000 0.00013 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00007 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00100 12 4ZZ 0.00060 0.00368 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00030 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 16 2 H 1S 0.00068 0.00745 0.00000 0.00000 0.00000 17 2S 0.00157 0.00513 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00010 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00010 20 3PZ 0.00010 0.00067 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 26 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00007 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 29 3PZ -0.00011 0.00013 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.13191 17 2S 0.05910 0.06215 18 3PX 0.00000 0.00000 0.00067 19 3PY 0.00000 0.00000 0.00000 0.00067 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 21 3 F 1S -0.00009 -0.00002 0.00000 0.00000 -0.00007 22 2S 0.00352 0.00181 0.00000 0.00000 0.00238 23 2PX 0.00000 0.00000 0.00071 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00071 0.00000 25 2PZ 0.02398 0.01394 0.00000 0.00000 0.00674 26 3S -0.01239 -0.02556 0.00000 0.00000 0.00274 27 3PX 0.00000 0.00000 0.00254 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00254 0.00000 29 3PZ 0.06135 0.03753 0.00000 0.00000 0.00694 30 4XX 0.00068 0.00157 0.00000 0.00000 0.00010 31 4YY 0.00068 0.00157 0.00000 0.00000 0.00010 32 4ZZ 0.00745 0.00513 0.00000 0.00000 0.00067 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00010 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 21 22 23 24 25 21 3 F 1S 2.08537 22 2S -0.04868 0.50594 23 2PX 0.00000 0.00000 0.82179 24 2PY 0.00000 0.00000 0.00000 0.82179 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.72498 26 3S -0.04220 0.43435 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.32601 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.32601 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.26149 30 4XX -0.00036 0.00046 0.00000 0.00000 0.00000 31 4YY -0.00036 0.00046 0.00000 0.00000 0.00000 32 4ZZ -0.00042 0.00314 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.71290 27 3PX 0.00000 0.51856 28 3PY 0.00000 0.00000 0.51856 29 3PZ 0.00000 0.00000 0.00000 0.37907 30 4XX -0.00451 0.00000 0.00000 0.00000 0.00100 31 4YY -0.00451 0.00000 0.00000 0.00000 0.00033 32 4ZZ -0.00555 0.00000 0.00000 0.00000 0.00060 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00100 32 4ZZ 0.00060 0.00368 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00030 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 F 1S 1.99320 2 2S 0.90260 3 2PX 1.14850 4 2PY 1.14850 5 2PZ 1.02756 6 3S 1.04938 7 3PX 0.84735 8 3PY 0.84735 9 3PZ 0.71400 10 4XX -0.00022 11 4YY -0.00022 12 4ZZ 0.01537 13 4XY 0.00000 14 4XZ 0.00047 15 4YZ 0.00047 16 2 H 1S 0.36137 17 2S 0.19320 18 3PX 0.00737 19 3PY 0.00737 20 3PZ 0.04211 21 3 F 1S 1.99320 22 2S 0.90260 23 2PX 1.14850 24 2PY 1.14850 25 2PZ 1.02756 26 3S 1.04938 27 3PX 0.84735 28 3PY 0.84735 29 3PZ 0.71400 30 4XX -0.00022 31 4YY -0.00022 32 4ZZ 0.01537 33 4XY 0.00000 34 4XZ 0.00047 35 4YZ 0.00047 Condensed to atoms (all electrons): 1 2 3 1 F 9.589017 0.147474 -0.042203 2 H 0.147474 0.316477 0.147474 3 F -0.042203 0.147474 9.589017 Mulliken charges: 1 1 F -0.694288 2 H 0.388576 3 F -0.694288 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.305712 3 F -0.694288 Electronic spatial extent (au): = 116.4759 Charge= -1.0000 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= -11.1861 YY= -11.1861 ZZ= -19.8397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8846 YY= 2.8846 ZZ= -5.7691 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= -6.2110 YYYY= -6.2110 ZZZZ= -100.0591 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0703 XXZZ= -16.2614 YYZZ= -16.2614 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.690585453318D+01 E-N=-5.405089148363D+02 KE= 1.993375150451D+02 Symmetry AG KE= 8.618625303459D+01 Symmetry B1G KE= 1.913277752009D-36 Symmetry B2G KE= 6.270001056219D+00 Symmetry B3G KE= 6.270001056219D+00 Symmetry AU KE= 7.091689280414D-36 Symmetry B1U KE= 8.872024879272D+01 Symmetry B2U KE= 5.945505552663D+00 Symmetry B3U KE= 5.945505552663D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.277251 37.082727 2 (SGU)--O -24.277250 37.085994 3 (SGG)--O -0.783725 3.535564 4 (SGU)--O -0.739266 3.969001 5 (SGG)--O -0.168961 2.474835 6 (PIU)--O -0.027017 2.972753 7 (PIU)--O -0.027017 2.972753 8 (PIG)--O -0.007708 3.135001 9 (PIG)--O -0.007708 3.135001 10 (SGU)--O -0.007448 3.305129 11 (SGG)--V 0.518224 2.011362 12 (SGG)--V 0.985514 2.793115 13 (SGU)--V 1.295799 2.695215 14 (PIU)--V 1.432701 4.612556 15 (PIU)--V 1.432701 4.612556 16 (SGG)--V 1.460673 3.609544 17 (PIG)--V 1.562192 4.784348 18 (PIG)--V 1.562192 4.784348 19 (SGU)--V 1.728143 4.030280 20 (PIU)--V 1.905803 2.591982 21 (PIU)--V 1.905803 2.591982 22 (SGG)--V 2.169474 3.550881 23 (DLTG)--V 2.200883 2.796862 24 (DLTG)--V 2.200883 2.796862 25 (DLTU)--V 2.206806 2.803142 26 (DLTU)--V 2.206806 2.803142 27 (PIG)--V 2.207143 2.855725 28 (PIG)--V 2.207143 2.855725 29 (SGU)--V 2.310157 3.800531 30 (PIU)--V 3.139246 3.756433 31 (PIU)--V 3.139246 3.756433 32 (SGG)--V 3.493227 5.680454 33 (SGU)--V 3.827825 9.560599 34 (SGU)--V 4.400757 6.153455 35 (SGG)--V 4.625565 12.012734 Total kinetic energy from orbitals= 1.993375150451D+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: ck2917_hf2-_optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.09548 2 F 1 S Val( 2S) 1.93599 -0.87406 3 F 1 S Ryd( 3S) 0.00032 1.94803 4 F 1 S Ryd( 4S) 0.00008 3.93678 5 F 1 px Val( 2p) 1.99915 -0.01660 6 F 1 px Ryd( 3p) 0.00012 1.53164 7 F 1 py Val( 2p) 1.99915 -0.01660 8 F 1 py Ryd( 3p) 0.00012 1.53164 9 F 1 pz Val( 2p) 1.82677 -0.01843 10 F 1 pz Ryd( 3p) 0.00012 1.98499 11 F 1 dxy Ryd( 3d) 0.00000 2.20384 12 F 1 dxz Ryd( 3d) 0.00040 2.27038 13 F 1 dyz Ryd( 3d) 0.00040 2.27038 14 F 1 dx2y2 Ryd( 3d) 0.00000 2.20384 15 F 1 dz2 Ryd( 3d) 0.00116 2.78936 16 H 2 S Val( 1S) 0.46909 0.40691 17 H 2 S Ryd( 2S) 0.00100 0.99931 18 H 2 px Ryd( 2p) 0.00067 2.64150 19 H 2 py Ryd( 2p) 0.00067 2.64150 20 H 2 pz Ryd( 2p) 0.00106 3.81286 21 F 3 S Cor( 1S) 1.99999 -24.09548 22 F 3 S Val( 2S) 1.93599 -0.87406 23 F 3 S Ryd( 3S) 0.00032 1.94803 24 F 3 S Ryd( 4S) 0.00008 3.93678 25 F 3 px Val( 2p) 1.99915 -0.01660 26 F 3 px Ryd( 3p) 0.00012 1.53164 27 F 3 py Val( 2p) 1.99915 -0.01660 28 F 3 py Ryd( 3p) 0.00012 1.53164 29 F 3 pz Val( 2p) 1.82677 -0.01843 30 F 3 pz Ryd( 3p) 0.00012 1.98499 31 F 3 dxy Ryd( 3d) 0.00000 2.20384 32 F 3 dxz Ryd( 3d) 0.00040 2.27038 33 F 3 dyz Ryd( 3d) 0.00040 2.27038 34 F 3 dx2y2 Ryd( 3d) 0.00000 2.20384 35 F 3 dz2 Ryd( 3d) 0.00116 2.78936 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.76376 1.99999 7.76104 0.00272 9.76376 H 2 0.52752 0.00000 0.46909 0.00339 0.47248 F 3 -0.76376 1.99999 7.76104 0.00272 9.76376 ======================================================================= * Total * -1.00000 3.99998 15.99118 0.00884 20.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 15.99118 ( 99.9449% of 16) Natural Minimal Basis 19.99116 ( 99.9558% of 20) Natural Rydberg Basis 0.00884 ( 0.0442% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.94)2p( 5.83) H 2 1S( 0.47) F 3 [core]2S( 1.94)2p( 5.83) 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 19.76177 0.23823 2 1 0 7 1 1 0.36 2(2) 1.90 19.76177 0.23823 2 1 0 7 1 1 0.36 3(1) 1.80 19.76177 0.23823 2 1 0 7 1 1 0.36 4(2) 1.80 19.76177 0.23823 2 1 0 7 1 1 0.36 5(1) 1.70 19.52670 0.47330 2 0 0 8 0 1 0.36 6(2) 1.70 19.52670 0.47330 2 0 0 8 0 1 0.36 7(1) 1.60 19.52670 0.47330 2 0 0 8 0 1 0.36 8(2) 1.60 19.52670 0.47330 2 0 0 8 0 1 0.36 9(1) 1.50 19.52670 0.47330 2 0 0 8 0 1 0.36 10(2) 1.50 19.52670 0.47330 2 0 0 8 0 1 0.36 11(1) 1.90 19.76177 0.23823 2 1 0 7 1 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99998 (100.000% of 4) Valence Lewis 15.76179 ( 98.511% of 16) ================== ============================ Total Lewis 19.76177 ( 98.809% of 20) ----------------------------------------------------- Valence non-Lewis 0.23321 ( 1.166% of 20) Rydberg non-Lewis 0.00502 ( 0.025% of 20) ================== ============================ Total non-Lewis 0.23823 ( 1.191% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99990) BD ( 1) F 1 - H 2 ( 86.69%) 0.9311* F 1 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 -0.5196 0.0116 0.0012 0.0000 0.0000 0.0000 0.0000 0.8539 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0251 ( 13.31%) 0.3648* H 2 s( 99.83%)p 0.00( 0.17%) -0.9991 0.0000 0.0000 0.0000 -0.0415 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 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99952) LP ( 1) 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0000 5. (1.99952) 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 0.0000 0.0000 0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 6. (1.99948) LP ( 3) F 1 s( 73.00%)p 0.37( 27.00%)d 0.00( 0.00%) 0.0000 0.8544 0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 0.5196 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0053 7. (1.99952) LP ( 1) F 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 8. (1.99952) LP ( 2) F 3 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 9. (1.99948) LP ( 3) F 3 s( 73.00%)p 0.37( 27.00%)d 0.00( 0.00%) 0.0000 0.8544 0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 -0.5196 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0053 10. (1.76483) LP ( 4) F 3 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0117 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8540 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0246 11. (0.00014) RY*( 1) F 1 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5791 0.0000 0.0000 0.0000 12. (0.00014) RY*( 2) F 1 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 -0.5791 0.0000 0.0000 13. (0.00013) RY*( 3) F 1 s( 65.39%)p 0.15( 10.03%)d 0.38( 24.58%) 0.0000 0.0053 -0.1103 0.8011 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.3163 0.0000 0.0000 0.0000 0.0000 -0.4958 14. (0.00000) RY*( 4) F 1 s( 99.55%)p 0.00( 0.15%)d 0.00( 0.30%) 15. (0.00000) RY*( 5) F 1 s( 13.54%)p 6.39( 86.46%)d 0.00( 0.00%) 16. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 18. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 19. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(10) F 1 s( 21.51%)p 0.16( 3.44%)d 3.49( 75.05%) 21. (0.00186) RY*( 1) H 2 s( 0.17%)p99.99( 99.83%) 0.0415 -0.0001 0.0000 0.0000 -0.9991 22. (0.00100) RY*( 2) H 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 -0.0001 23. (0.00067) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00067) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00014) RY*( 1) F 3 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.5791 0.0000 0.0000 26. (0.00014) RY*( 2) F 3 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.5791 0.0000 0.0000 0.0000 27. (0.00012) RY*( 3) F 3 s( 65.31%)p 0.15( 10.00%)d 0.38( 24.69%) 0.0000 0.0048 -0.1101 0.8006 0.0000 0.0000 0.0000 0.0000 0.0131 0.3159 0.0000 0.0000 0.0000 0.0000 -0.4969 28. (0.00000) RY*( 4) F 3 s( 99.55%)p 0.00( 0.15%)d 0.00( 0.30%) 29. (0.00000) RY*( 5) F 3 s( 13.53%)p 6.39( 86.47%)d 0.00( 0.00%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 32. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 33. (0.00000) RY*( 9) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(10) F 3 s( 21.60%)p 0.16( 3.46%)d 3.47( 74.94%) 35. (0.23321) BD*( 1) F 1 - H 2 ( 13.31%) 0.3648* F 1 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0116 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8539 0.0079 0.0000 0.0000 0.0000 0.0000 0.0251 ( 86.69%) -0.9311* H 2 s( 99.83%)p 0.00( 0.17%) 0.9991 0.0000 0.0000 0.0000 0.0415 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 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 1 -- -- 90.0 90.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 3) F 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 4) F 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 - H 2 / 35. BD*( 1) F 1 - H 2 1.64 0.97 0.038 6. LP ( 3) F 1 / 22. RY*( 2) H 2 0.62 1.65 0.029 35. BD*( 1) F 1 - H 2 / 13. RY*( 3) F 1 0.81 2.62 0.121 35. BD*( 1) F 1 - H 2 / 20. RY*( 10) F 1 0.63 2.52 0.104 35. BD*( 1) F 1 - H 2 / 21. RY*( 1) H 2 1.03 3.24 0.150 35. BD*( 1) F 1 - H 2 / 22. RY*( 2) H 2 15.89 0.43 0.216 from unit 1 to unit 2 1. BD ( 1) F 1 - H 2 / 27. RY*( 3) F 3 0.20 3.59 0.024 4. LP ( 1) F 1 / 26. RY*( 2) F 3 0.07 1.83 0.010 5. LP ( 2) F 1 / 25. RY*( 1) F 3 0.07 1.83 0.010 35. BD*( 1) F 1 - H 2 / 27. RY*( 3) F 3 0.58 2.62 0.102 35. BD*( 1) F 1 - H 2 / 28. RY*( 4) F 3 0.16 1.33 0.038 35. BD*( 1) F 1 - H 2 / 34. RY*( 10) F 3 0.15 2.52 0.051 from unit 2 to unit 1 3. CR ( 1) F 3 / 22. RY*( 2) H 2 0.24 25.09 0.070 3. CR ( 1) F 3 / 35. BD*( 1) F 1 - H 2 6.22 24.66 0.372 7. LP ( 1) F 3 / 11. RY*( 1) F 1 0.07 1.83 0.010 7. LP ( 1) F 3 / 24. RY*( 4) H 2 0.46 2.66 0.031 8. LP ( 2) F 3 / 12. RY*( 2) F 1 0.07 1.83 0.010 8. LP ( 2) F 3 / 23. RY*( 3) H 2 0.46 2.66 0.031 9. LP ( 3) F 3 / 22. RY*( 2) H 2 0.62 1.65 0.029 9. LP ( 3) F 3 / 35. BD*( 1) F 1 - H 2 16.40 1.21 0.134 10. LP ( 4) F 3 / 13. RY*( 3) F 1 0.07 3.43 0.015 10. LP ( 4) F 3 / 14. RY*( 4) F 1 0.13 2.14 0.016 10. LP ( 4) F 3 / 20. RY*( 10) F 1 0.18 3.33 0.023 10. LP ( 4) F 3 / 21. RY*( 1) H 2 1.80 4.05 0.081 10. LP ( 4) F 3 / 22. RY*( 2) H 2 4.58 1.24 0.072 10. LP ( 4) F 3 / 35. BD*( 1) F 1 - H 2 172.71 0.81 0.334 within unit 2 10. LP ( 4) F 3 / 27. RY*( 3) F 3 0.52 3.43 0.040 10. LP ( 4) F 3 / 34. RY*( 10) F 3 0.52 3.33 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) F 1 - H 2 1.99990 -0.39877 35(g),27(r) 2. CR ( 1) F 1 1.99999 -24.09552 4. LP ( 1) F 1 1.99952 -0.01687 26(r) 5. LP ( 2) F 1 1.99952 -0.01687 25(r) 6. LP ( 3) F 1 1.99948 -0.64699 22(v) 11. RY*( 1) F 1 0.00014 1.81280 12. RY*( 2) F 1 0.00014 1.81280 13. RY*( 3) F 1 0.00013 3.18771 14. RY*( 4) F 1 0.00000 1.89469 15. RY*( 5) F 1 0.00000 2.48885 16. RY*( 6) F 1 0.00000 2.20384 17. RY*( 7) F 1 0.00000 1.98950 18. RY*( 8) F 1 0.00000 1.98950 19. RY*( 9) F 1 0.00000 2.20384 20. RY*( 10) F 1 0.00000 3.08701 21. RY*( 1) H 2 0.00186 3.80700 22. RY*( 2) H 2 0.00100 0.99931 23. RY*( 3) H 2 0.00067 2.64150 24. RY*( 4) H 2 0.00067 2.64150 35. BD*( 1) F 1 - H 2 0.23321 0.56698 22(g),21(g),13(g),20(g) 27(r),28(r),34(r) ------------------------------- Total Lewis 9.99842 ( 97.6767%) Valence non-Lewis 0.23321 ( 2.2783%) Rydberg non-Lewis 0.00461 ( 0.0450%) ------------------------------- Total unit 1 10.23624 (100.0000%) Charge unit 1 -0.23624 Molecular unit 2 (F) 3. CR ( 1) F 3 1.99999 -24.09552 35(r),22(r) 7. LP ( 1) F 3 1.99952 -0.01687 24(r),11(r) 8. LP ( 2) F 3 1.99952 -0.01687 23(r),12(r) 9. LP ( 3) F 3 1.99948 -0.64700 35(r),22(r) 10. LP ( 4) F 3 1.76483 -0.24462 35(r),22(r),21(r),27(g) 34(g),20(r),14(r),13(r) 25. RY*( 1) F 3 0.00014 1.81280 26. RY*( 2) F 3 0.00014 1.81280 27. RY*( 3) F 3 0.00012 3.18737 28. RY*( 4) F 3 0.00000 1.89465 29. RY*( 5) F 3 0.00000 2.48838 30. RY*( 6) F 3 0.00000 2.20384 31. RY*( 7) F 3 0.00000 1.98950 32. RY*( 8) F 3 0.00000 1.98950 33. RY*( 9) F 3 0.00000 2.20384 34. RY*( 10) F 3 0.00000 3.08795 ------------------------------- Total Lewis 9.76335 ( 99.9958%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00041 ( 0.0042%) ------------------------------- Total unit 2 9.76376 (100.0000%) Charge unit 2 -0.76376 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d,p)|F2H1(1-)|CK2917| 01-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||ck2917_hf2-_optimisation||-1,1|F,0.6058 324594,0.15383477,-0.53744936|H,-0.54473002,0.15383477,-0.53744936|F,- 1.6952924994,0.15383477,-0.53744936||Version=EM64W-G09RevD.01|State=1- SGG|HF=-200.2899897|RMSD=1.105e-009|RMSF=2.974e-006|Dipole=0.,0.,0.|Qu adrupole=-4.2891876,2.1445938,2.1445938,0.,0.,0.|PG=D*H [O(H1),C*(F1.F 1)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 4 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 11:01:48 2018. 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: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_hf2-_optimisation.chk" ------------------------ ck2917_hf2-_optimisation ------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.6058324594,0.15383477,-0.53744936 H,0,-0.54473002,0.15383477,-0.53744936 F,0,-1.6952924994,0.15383477,-0.53744936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1506 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1506 calculate D2E/DX2 analytically ! ! A1 L(1,2,3,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-3,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.605832 0.153835 -0.537449 2 1 0 -0.544730 0.153835 -0.537449 3 9 0 -1.695292 0.153835 -0.537449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 F 0.000000 2 H 1.150562 0.000000 3 F 2.301125 1.150562 0.000000 Stoichiometry F2H(1-) Framework group D*H[O(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 1.150562 2 1 0 0.000000 0.000000 0.000000 3 9 0 0.000000 0.000000 -1.150562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0473073 10.0473073 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 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 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 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 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 26.9058545332 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 35 RedAO= T EigKep= 8.91D-03 NBF= 10 1 3 3 1 9 4 4 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 9 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ck2917\Desktop\1styearlab\ck2917_hf2-_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) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=1087757. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -200.289989654 A.U. after 1 cycles NFock= 1 Conv=0.44D-10 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 35 NOA= 10 NOB= 10 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1063209. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.78D-15 1.11D-08 XBig12= 3.97D+00 1.73D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.78D-15 1.11D-08 XBig12= 4.20D-01 2.67D-01. 9 vectors produced by pass 2 Test12= 2.78D-15 1.11D-08 XBig12= 9.38D-04 1.52D-02. 9 vectors produced by pass 3 Test12= 2.78D-15 1.11D-08 XBig12= 1.12D-06 3.60D-04. 9 vectors produced by pass 4 Test12= 2.78D-15 1.11D-08 XBig12= 1.03D-09 1.37D-05. 4 vectors produced by pass 5 Test12= 2.78D-15 1.11D-08 XBig12= 3.02D-12 8.21D-07. 1 vectors produced by pass 6 Test12= 2.78D-15 1.11D-08 XBig12= 1.01D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 6.06 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) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.27725 -24.27725 -0.78372 -0.73927 -0.16896 Alpha occ. eigenvalues -- -0.02702 -0.02702 -0.00771 -0.00771 -0.00745 Alpha virt. eigenvalues -- 0.51822 0.98551 1.29580 1.43270 1.43270 Alpha virt. eigenvalues -- 1.46067 1.56219 1.56219 1.72814 1.90580 Alpha virt. eigenvalues -- 1.90580 2.16947 2.20088 2.20088 2.20681 Alpha virt. eigenvalues -- 2.20681 2.20714 2.20714 2.31016 3.13925 Alpha virt. eigenvalues -- 3.13925 3.49323 3.82782 4.40076 4.62557 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -24.27725 -24.27725 -0.78372 -0.73927 -0.16896 1 1 F 1S 0.70212 0.70220 -0.15946 -0.16994 -0.04772 2 2S 0.01362 0.01402 0.34540 0.35745 0.07011 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 -0.00023 -0.00020 -0.04251 -0.01918 0.36988 6 3S 0.01160 0.01002 0.35188 0.41413 0.23465 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 -0.00010 0.00024 -0.01612 -0.00721 0.25462 10 4XX -0.00580 -0.00551 0.00432 -0.00088 -0.01278 11 4YY -0.00580 -0.00551 0.00432 -0.00088 -0.01278 12 4ZZ -0.00602 -0.00585 0.01357 0.00206 -0.03280 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 H 1S 0.00061 0.00000 0.09686 0.00000 -0.23785 17 2S -0.00170 0.00000 0.04474 0.00000 -0.17050 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00086 0.00000 0.01928 0.00000 21 3 F 1S 0.70212 -0.70220 -0.15946 0.16994 -0.04772 22 2S 0.01362 -0.01402 0.34540 -0.35745 0.07011 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00023 -0.00020 0.04251 -0.01918 -0.36988 26 3S 0.01160 -0.01002 0.35188 -0.41413 0.23465 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00010 0.00024 0.01612 -0.00721 -0.25462 30 4XX -0.00580 0.00551 0.00432 0.00088 -0.01278 31 4YY -0.00580 0.00551 0.00432 0.00088 -0.01278 32 4ZZ -0.00602 0.00585 0.01357 -0.00206 -0.03280 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 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)--O Eigenvalues -- -0.02702 -0.02702 -0.00771 -0.00771 -0.00745 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00577 2 2S 0.00000 0.00000 0.00000 0.00000 -0.02455 3 2PX 0.44595 0.00000 0.46046 0.00000 0.00000 4 2PY 0.00000 0.44595 0.00000 0.46046 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47277 6 3S 0.00000 0.00000 0.00000 0.00000 0.07637 7 3PX 0.36190 0.00000 0.35820 0.00000 0.00000 8 3PY 0.00000 0.36190 0.00000 0.35820 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.35269 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.01594 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.01594 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02247 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01080 0.00000 -0.00583 0.00000 0.00000 15 4YZ 0.00000 -0.01080 0.00000 -0.00583 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.01831 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.01831 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03262 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00577 22 2S 0.00000 0.00000 0.00000 0.00000 0.02455 23 2PX 0.44595 0.00000 -0.46046 0.00000 0.00000 24 2PY 0.00000 0.44595 0.00000 -0.46046 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.47277 26 3S 0.00000 0.00000 0.00000 0.00000 -0.07637 27 3PX 0.36190 0.00000 -0.35820 0.00000 0.00000 28 3PY 0.00000 0.36190 0.00000 -0.35820 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.35269 30 4XX 0.00000 0.00000 0.00000 0.00000 0.01594 31 4YY 0.00000 0.00000 0.00000 0.00000 0.01594 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02247 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.01080 0.00000 -0.00583 0.00000 0.00000 35 4YZ 0.00000 0.01080 0.00000 -0.00583 0.00000 11 12 13 14 15 (SGG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.51822 0.98551 1.29580 1.43270 1.43270 1 1 F 1S 0.07602 -0.00044 -0.06280 0.00000 0.00000 2 2S -0.13221 0.12474 -1.24942 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.65557 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.65557 5 2PZ 0.23277 -0.33254 -0.27441 0.00000 0.00000 6 3S -0.69423 -0.43685 2.41089 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.65616 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.65616 9 3PZ 0.44224 0.15888 0.27486 0.00000 0.00000 10 4XX 0.02213 0.10329 -0.56794 0.00000 0.00000 11 4YY 0.02213 0.10329 -0.56794 0.00000 0.00000 12 4ZZ 0.00273 -0.12149 -0.64033 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.08518 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.08518 16 2 H 1S 0.12224 -1.02284 0.00000 0.00000 0.00000 17 2S 1.69893 1.19622 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.15192 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.15192 20 3PZ 0.00000 0.00000 0.07175 0.00000 0.00000 21 3 F 1S 0.07602 -0.00044 0.06280 0.00000 0.00000 22 2S -0.13221 0.12474 1.24942 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 -0.65557 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 -0.65557 25 2PZ -0.23277 0.33254 -0.27441 0.00000 0.00000 26 3S -0.69423 -0.43685 -2.41089 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.65616 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.65616 29 3PZ -0.44224 -0.15888 0.27486 0.00000 0.00000 30 4XX 0.02213 0.10329 0.56794 0.00000 0.00000 31 4YY 0.02213 0.10329 0.56794 0.00000 0.00000 32 4ZZ 0.00273 -0.12149 0.64033 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.08518 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.08518 16 17 18 19 20 (SGG)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 1.46067 1.56219 1.56219 1.72814 1.90580 1 1 F 1S -0.05211 0.00000 0.00000 -0.02940 0.00000 2 2S -0.92485 0.00000 0.00000 -0.58941 0.00000 3 2PX 0.00000 -0.67679 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.67679 0.00000 -0.17138 5 2PZ -0.49090 0.00000 0.00000 0.56270 0.00000 6 3S 1.96947 0.00000 0.00000 1.13780 0.00000 7 3PX 0.00000 0.75163 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.75163 0.00000 0.27667 9 3PZ 0.47276 0.00000 0.00000 -0.85044 0.00000 10 4XX -0.45815 0.00000 0.00000 -0.13165 0.00000 11 4YY -0.45815 0.00000 0.00000 -0.13165 0.00000 12 4ZZ -0.34541 0.00000 0.00000 -0.38522 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.03430 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.03430 0.00000 0.50667 16 2 H 1S 0.38011 0.00000 0.00000 0.00000 0.00000 17 2S -0.69267 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.47257 20 3PZ 0.00000 0.00000 0.00000 -0.24236 0.00000 21 3 F 1S -0.05211 0.00000 0.00000 0.02940 0.00000 22 2S -0.92485 0.00000 0.00000 0.58941 0.00000 23 2PX 0.00000 0.67679 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.67679 0.00000 -0.17138 25 2PZ 0.49090 0.00000 0.00000 0.56270 0.00000 26 3S 1.96947 0.00000 0.00000 -1.13780 0.00000 27 3PX 0.00000 -0.75163 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.75163 0.00000 0.27667 29 3PZ -0.47276 0.00000 0.00000 -0.85044 0.00000 30 4XX -0.45815 0.00000 0.00000 0.13165 0.00000 31 4YY -0.45815 0.00000 0.00000 0.13165 0.00000 32 4ZZ -0.34541 0.00000 0.00000 0.38522 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.03430 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.03430 0.00000 -0.50667 21 22 23 24 25 (PIU)--V (SGG)--V (DLTG)-- (DLTG)-- (DLTU)-- Eigenvalues -- 1.90580 2.16947 2.20088 2.20088 2.20681 1 1 F 1S 0.00000 -0.06410 0.00000 0.00000 0.00000 2 2S 0.00000 -1.21034 0.00000 0.00000 0.00000 3 2PX -0.17138 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.30291 0.00000 0.00000 0.00000 6 3S 0.00000 2.75732 0.00000 0.00000 0.00000 7 3PX 0.27667 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.77006 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.21474 0.61221 0.00000 0.61253 11 4YY 0.00000 -0.21474 -0.61221 0.00000 -0.61253 12 4ZZ 0.00000 -0.82027 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70692 0.00000 14 4XZ 0.50667 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.01526 0.00000 0.00000 0.00000 17 2S 0.00000 -1.78996 0.00000 0.00000 0.00000 18 3PX -0.47257 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 -0.06410 0.00000 0.00000 0.00000 22 2S 0.00000 -1.21034 0.00000 0.00000 0.00000 23 2PX -0.17138 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.30291 0.00000 0.00000 0.00000 26 3S 0.00000 2.75732 0.00000 0.00000 0.00000 27 3PX 0.27667 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.77006 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.21474 0.61221 0.00000 -0.61253 31 4YY 0.00000 -0.21474 -0.61221 0.00000 0.61253 32 4ZZ 0.00000 -0.82027 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.70692 0.00000 34 4XZ -0.50667 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (DLTU)-- (PIG)--V (PIG)--V (SGU)--V (PIU)--V Eigenvalues -- 2.20681 2.20714 2.20714 2.31016 3.13925 1 1 F 1S 0.00000 0.00000 0.00000 0.02730 0.00000 2 2S 0.00000 0.00000 0.00000 -0.30723 0.00000 3 2PX 0.00000 0.00000 0.04532 0.00000 0.00000 4 2PY 0.00000 0.04532 0.00000 0.00000 0.08831 5 2PZ 0.00000 0.00000 0.00000 0.28247 0.00000 6 3S 0.00000 0.00000 0.00000 0.28065 0.00000 7 3PX 0.00000 0.00000 -0.05146 0.00000 0.00000 8 3PY 0.00000 -0.05146 0.00000 0.00000 -0.23856 9 3PZ 0.00000 0.00000 0.00000 -0.30404 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.29286 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.29286 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.57989 0.00000 13 4XY 0.70729 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.70903 0.00000 0.00000 15 4YZ 0.00000 0.70903 0.00000 0.00000 0.55047 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.99566 20 3PZ 0.00000 0.00000 0.00000 0.18377 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 -0.02730 0.00000 22 2S 0.00000 0.00000 0.00000 0.30723 0.00000 23 2PX 0.00000 0.00000 -0.04532 0.00000 0.00000 24 2PY 0.00000 -0.04532 0.00000 0.00000 0.08831 25 2PZ 0.00000 0.00000 0.00000 0.28247 0.00000 26 3S 0.00000 0.00000 0.00000 -0.28065 0.00000 27 3PX 0.00000 0.00000 0.05146 0.00000 0.00000 28 3PY 0.00000 0.05146 0.00000 0.00000 -0.23856 29 3PZ 0.00000 0.00000 0.00000 -0.30404 0.00000 30 4XX 0.00000 0.00000 0.00000 0.29286 0.00000 31 4YY 0.00000 0.00000 0.00000 0.29286 0.00000 32 4ZZ 0.00000 0.00000 0.00000 -0.57989 0.00000 33 4XY -0.70729 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.70903 0.00000 0.00000 35 4YZ 0.00000 0.70903 0.00000 0.00000 -0.55047 31 32 33 34 35 (PIU)--V (SGG)--V (SGU)--V (SGU)--V (SGG)--V Eigenvalues -- 3.13925 3.49323 3.82782 4.40076 4.62557 1 1 F 1S 0.00000 -0.04165 -0.35384 -0.12462 -0.49759 2 2S 0.00000 0.71875 -0.61834 0.01180 -1.66313 3 2PX 0.08831 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.22934 0.07608 0.10277 0.25314 6 3S 0.00000 -1.06807 3.49662 0.81469 6.69007 7 3PX -0.23856 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.90655 -0.44092 0.64323 -1.02596 10 4XX 0.00000 0.22977 -1.51114 -0.27021 -2.11281 11 4YY 0.00000 0.22977 -1.51114 -0.27021 -2.11281 12 4ZZ 0.00000 -0.82754 -0.92418 -1.36664 -1.66515 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.55047 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 1.42432 0.00000 0.00000 -0.70551 17 2S 0.00000 0.84429 0.00000 0.00000 -2.32249 18 3PX 0.99566 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.56513 1.74708 0.00000 21 3 F 1S 0.00000 -0.04165 0.35384 0.12462 -0.49759 22 2S 0.00000 0.71875 0.61834 -0.01180 -1.66313 23 2PX 0.08831 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.22934 0.07608 0.10277 -0.25314 26 3S 0.00000 -1.06807 -3.49662 -0.81469 6.69007 27 3PX -0.23856 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -0.90655 -0.44092 0.64323 1.02596 30 4XX 0.00000 0.22977 1.51114 0.27021 -2.11281 31 4YY 0.00000 0.22977 1.51114 0.27021 -2.11281 32 4ZZ 0.00000 -0.82754 0.92418 1.36664 -1.66515 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ -0.55047 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08537 2 2S -0.19924 0.50594 3 2PX 0.00000 0.00000 0.82179 4 2PY 0.00000 0.00000 0.00000 0.82179 5 2PZ -0.02128 -0.01444 0.00000 0.00000 0.72498 6 3S -0.24590 0.56889 0.00000 0.00000 0.19998 7 3PX 0.00000 0.00000 0.65266 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.65266 0.00000 9 3PZ -0.02059 0.00210 0.00000 0.00000 0.52348 10 4XX -0.01555 0.00104 0.00000 0.00000 -0.02485 11 4YY -0.01555 0.00104 0.00000 0.00000 -0.02485 12 4ZZ -0.01831 0.00702 0.00000 0.00000 -0.04674 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01500 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01500 0.00000 16 2 H 1S -0.00733 0.03358 0.00000 0.00000 -0.18419 17 2S -0.00039 0.00696 0.00000 0.00000 -0.12994 18 3PX 0.00000 0.00000 0.01633 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.01633 0.00000 20 3PZ -0.00497 0.01541 0.00000 0.00000 -0.03158 21 3 F 1S -0.00263 0.00379 0.00000 0.00000 -0.02285 22 2S 0.00379 -0.00833 0.00000 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0.00000 0.01394 18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00071 0.00000 20 3PZ -0.00007 0.00238 0.00000 0.00000 0.00674 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 3S 0.00000 -0.00006 0.00000 0.00000 -0.00050 27 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 29 3PZ 0.00002 -0.00074 0.00000 0.00000 -0.00308 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.71290 7 3PX 0.00000 0.51856 8 3PY 0.00000 0.00000 0.51856 9 3PZ 0.00000 0.00000 0.00000 0.37907 10 4XX -0.00451 0.00000 0.00000 0.00000 0.00100 11 4YY -0.00451 0.00000 0.00000 0.00000 0.00033 12 4ZZ -0.00555 0.00000 0.00000 0.00000 0.00060 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 H 1S -0.01239 0.00000 0.00000 0.06135 0.00068 17 2S -0.02556 0.00000 0.00000 0.03753 0.00157 18 3PX 0.00000 0.00254 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00254 0.00000 0.00000 20 3PZ 0.00274 0.00000 0.00000 0.00694 0.00010 21 3 F 1S 0.00000 0.00000 0.00000 0.00002 0.00000 22 2S -0.00006 0.00000 0.00000 -0.00074 0.00000 23 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 25 2PZ -0.00050 0.00000 0.00000 -0.00308 0.00000 26 3S 0.00011 0.00000 0.00000 -0.00530 0.00000 27 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 29 3PZ -0.00530 0.00000 0.00000 -0.02318 -0.00011 30 4XX 0.00000 0.00000 0.00000 -0.00011 0.00000 31 4YY 0.00000 0.00000 0.00000 -0.00011 0.00000 32 4ZZ -0.00014 0.00000 0.00000 0.00013 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00007 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00100 12 4ZZ 0.00060 0.00368 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00030 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 16 2 H 1S 0.00068 0.00745 0.00000 0.00000 0.00000 17 2S 0.00157 0.00513 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00010 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00010 20 3PZ 0.00010 0.00067 0.00000 0.00000 0.00000 21 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 26 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00007 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 29 3PZ -0.00011 0.00013 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.13191 17 2S 0.05910 0.06215 18 3PX 0.00000 0.00000 0.00067 19 3PY 0.00000 0.00000 0.00000 0.00067 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 21 3 F 1S -0.00009 -0.00002 0.00000 0.00000 -0.00007 22 2S 0.00352 0.00181 0.00000 0.00000 0.00238 23 2PX 0.00000 0.00000 0.00071 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00071 0.00000 25 2PZ 0.02398 0.01394 0.00000 0.00000 0.00674 26 3S -0.01239 -0.02556 0.00000 0.00000 0.00274 27 3PX 0.00000 0.00000 0.00254 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00254 0.00000 29 3PZ 0.06135 0.03753 0.00000 0.00000 0.00694 30 4XX 0.00068 0.00157 0.00000 0.00000 0.00010 31 4YY 0.00068 0.00157 0.00000 0.00000 0.00010 32 4ZZ 0.00745 0.00513 0.00000 0.00000 0.00067 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00010 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 21 22 23 24 25 21 3 F 1S 2.08537 22 2S -0.04868 0.50594 23 2PX 0.00000 0.00000 0.82179 24 2PY 0.00000 0.00000 0.00000 0.82179 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.72498 26 3S -0.04220 0.43435 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.32601 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.32601 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.26149 30 4XX -0.00036 0.00046 0.00000 0.00000 0.00000 31 4YY -0.00036 0.00046 0.00000 0.00000 0.00000 32 4ZZ -0.00042 0.00314 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.71290 27 3PX 0.00000 0.51856 28 3PY 0.00000 0.00000 0.51856 29 3PZ 0.00000 0.00000 0.00000 0.37907 30 4XX -0.00451 0.00000 0.00000 0.00000 0.00100 31 4YY -0.00451 0.00000 0.00000 0.00000 0.00033 32 4ZZ -0.00555 0.00000 0.00000 0.00000 0.00060 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00100 32 4ZZ 0.00060 0.00368 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00030 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 F 1S 1.99320 2 2S 0.90260 3 2PX 1.14850 4 2PY 1.14850 5 2PZ 1.02756 6 3S 1.04938 7 3PX 0.84735 8 3PY 0.84735 9 3PZ 0.71400 10 4XX -0.00022 11 4YY -0.00022 12 4ZZ 0.01537 13 4XY 0.00000 14 4XZ 0.00047 15 4YZ 0.00047 16 2 H 1S 0.36137 17 2S 0.19320 18 3PX 0.00737 19 3PY 0.00737 20 3PZ 0.04211 21 3 F 1S 1.99320 22 2S 0.90260 23 2PX 1.14850 24 2PY 1.14850 25 2PZ 1.02756 26 3S 1.04938 27 3PX 0.84735 28 3PY 0.84735 29 3PZ 0.71400 30 4XX -0.00022 31 4YY -0.00022 32 4ZZ 0.01537 33 4XY 0.00000 34 4XZ 0.00047 35 4YZ 0.00047 Condensed to atoms (all electrons): 1 2 3 1 F 9.589017 0.147474 -0.042203 2 H 0.147474 0.316477 0.147474 3 F -0.042203 0.147474 9.589017 Mulliken charges: 1 1 F -0.694288 2 H 0.388576 3 F -0.694288 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.305712 3 F -0.694288 APT charges: 1 1 F -0.850204 2 H 0.700408 3 F -0.850204 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.149796 3 F -0.850204 Electronic spatial extent (au): = 116.4759 Charge= -1.0000 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= -11.1861 YY= -11.1861 ZZ= -19.8397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8846 YY= 2.8846 ZZ= -5.7691 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= -6.2110 YYYY= -6.2110 ZZZZ= -100.0591 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0703 XXZZ= -16.2614 YYZZ= -16.2614 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.690585453318D+01 E-N=-5.405089148600D+02 KE= 1.993375150587D+02 Symmetry AG KE= 8.618625303844D+01 Symmetry B1G KE= 1.913277723477D-36 Symmetry B2G KE= 6.270001058083D+00 Symmetry B3G KE= 6.270001058083D+00 Symmetry AU KE= 7.091689203342D-36 Symmetry B1U KE= 8.872024879371D+01 Symmetry B2U KE= 5.945505555178D+00 Symmetry B3U KE= 5.945505555178D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -24.277251 37.082727 2 (SGU)--O -24.277250 37.085994 3 (SGG)--O -0.783725 3.535564 4 (SGU)--O -0.739266 3.969001 5 (SGG)--O -0.168961 2.474835 6 (PIU)--O -0.027017 2.972753 7 (PIU)--O -0.027017 2.972753 8 (PIG)--O -0.007708 3.135001 9 (PIG)--O -0.007708 3.135001 10 (SGU)--O -0.007448 3.305129 11 (SGG)--V 0.518224 2.011362 12 (SGG)--V 0.985514 2.793115 13 (SGU)--V 1.295799 2.695215 14 (PIU)--V 1.432701 4.612556 15 (PIU)--V 1.432701 4.612556 16 (SGG)--V 1.460673 3.609544 17 (PIG)--V 1.562192 4.784348 18 (PIG)--V 1.562192 4.784348 19 (SGU)--V 1.728143 4.030280 20 (PIU)--V 1.905803 2.591982 21 (PIU)--V 1.905803 2.591982 22 (SGG)--V 2.169474 3.550881 23 (DLTG)--V 2.200883 2.796862 24 (DLTG)--V 2.200883 2.796862 25 (DLTU)--V 2.206806 2.803142 26 (DLTU)--V 2.206806 2.803142 27 (PIG)--V 2.207143 2.855725 28 (PIG)--V 2.207143 2.855725 29 (SGU)--V 2.310157 3.800531 30 (PIU)--V 3.139246 3.756433 31 (PIU)--V 3.139246 3.756433 32 (SGG)--V 3.493227 5.680454 33 (SGU)--V 3.827825 9.560599 34 (SGU)--V 4.400757 6.153455 35 (SGG)--V 4.625565 12.012734 Total kinetic energy from orbitals= 1.993375150587D+02 Exact polarizability: 4.127 0.000 4.127 0.000 0.000 9.930 Approx polarizability: 4.816 0.000 4.816 0.000 0.000 11.780 ******************************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: ck2917_hf2-_optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.09548 2 F 1 S Val( 2S) 1.93599 -0.87406 3 F 1 S Ryd( 3S) 0.00032 1.94803 4 F 1 S Ryd( 4S) 0.00008 3.93678 5 F 1 px Val( 2p) 1.99915 -0.01660 6 F 1 px Ryd( 3p) 0.00012 1.53164 7 F 1 py Val( 2p) 1.99915 -0.01660 8 F 1 py Ryd( 3p) 0.00012 1.53164 9 F 1 pz Val( 2p) 1.82677 -0.01843 10 F 1 pz Ryd( 3p) 0.00012 1.98499 11 F 1 dxy Ryd( 3d) 0.00000 2.20384 12 F 1 dxz Ryd( 3d) 0.00040 2.27038 13 F 1 dyz Ryd( 3d) 0.00040 2.27038 14 F 1 dx2y2 Ryd( 3d) 0.00000 2.20384 15 F 1 dz2 Ryd( 3d) 0.00116 2.78936 16 H 2 S Val( 1S) 0.46909 0.40691 17 H 2 S Ryd( 2S) 0.00100 0.99931 18 H 2 px Ryd( 2p) 0.00067 2.64150 19 H 2 py Ryd( 2p) 0.00067 2.64150 20 H 2 pz Ryd( 2p) 0.00106 3.81286 21 F 3 S Cor( 1S) 1.99999 -24.09548 22 F 3 S Val( 2S) 1.93599 -0.87406 23 F 3 S Ryd( 3S) 0.00032 1.94803 24 F 3 S Ryd( 4S) 0.00008 3.93678 25 F 3 px Val( 2p) 1.99915 -0.01660 26 F 3 px Ryd( 3p) 0.00012 1.53164 27 F 3 py Val( 2p) 1.99915 -0.01660 28 F 3 py Ryd( 3p) 0.00012 1.53164 29 F 3 pz Val( 2p) 1.82677 -0.01843 30 F 3 pz Ryd( 3p) 0.00012 1.98499 31 F 3 dxy Ryd( 3d) 0.00000 2.20384 32 F 3 dxz Ryd( 3d) 0.00040 2.27038 33 F 3 dyz Ryd( 3d) 0.00040 2.27038 34 F 3 dx2y2 Ryd( 3d) 0.00000 2.20384 35 F 3 dz2 Ryd( 3d) 0.00116 2.78936 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.76376 1.99999 7.76104 0.00272 9.76376 H 2 0.52752 0.00000 0.46909 0.00339 0.47248 F 3 -0.76376 1.99999 7.76104 0.00272 9.76376 ======================================================================= * Total * -1.00000 3.99998 15.99118 0.00884 20.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 15.99118 ( 99.9449% of 16) Natural Minimal Basis 19.99116 ( 99.9558% of 20) Natural Rydberg Basis 0.00884 ( 0.0442% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.94)2p( 5.83) H 2 1S( 0.47) F 3 [core]2S( 1.94)2p( 5.83) 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 19.76177 0.23823 2 1 0 7 1 1 0.36 2(2) 1.90 19.76177 0.23823 2 1 0 7 1 1 0.36 3(1) 1.80 19.76177 0.23823 2 1 0 7 1 1 0.36 4(2) 1.80 19.76177 0.23823 2 1 0 7 1 1 0.36 5(1) 1.70 19.52670 0.47330 2 0 0 8 0 1 0.36 6(2) 1.70 19.52670 0.47330 2 0 0 8 0 1 0.36 7(1) 1.60 19.52670 0.47330 2 0 0 8 0 1 0.36 8(2) 1.60 19.52670 0.47330 2 0 0 8 0 1 0.36 9(1) 1.50 19.52670 0.47330 2 0 0 8 0 1 0.36 10(2) 1.50 19.52670 0.47330 2 0 0 8 0 1 0.36 11(1) 1.90 19.76177 0.23823 2 1 0 7 1 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99998 (100.000% of 4) Valence Lewis 15.76179 ( 98.511% of 16) ================== ============================ Total Lewis 19.76177 ( 98.809% of 20) ----------------------------------------------------- Valence non-Lewis 0.23321 ( 1.166% of 20) Rydberg non-Lewis 0.00502 ( 0.025% of 20) ================== ============================ Total non-Lewis 0.23823 ( 1.191% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99990) BD ( 1) H 2 - F 3 ( 13.31%) 0.3648* H 2 s( 99.83%)p 0.00( 0.17%) 0.9991 0.0000 0.0000 0.0000 -0.0415 ( 86.69%) 0.9311* F 3 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0116 -0.0012 0.0000 0.0000 0.0000 0.0000 0.8539 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0251 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 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99952) LP ( 1) 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0000 5. (1.99952) 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 0.0000 0.0000 0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0000 0.0000 6. (1.99948) LP ( 3) F 1 s( 73.00%)p 0.37( 27.00%)d 0.00( 0.00%) 0.0000 0.8544 0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 0.5196 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0053 7. (1.76483) LP ( 4) F 1 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0117 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.8540 0.0075 0.0000 0.0000 0.0000 0.0000 0.0246 8. (1.99952) LP ( 1) F 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 9. (1.99952) LP ( 2) F 3 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 10. (1.99948) LP ( 3) F 3 s( 73.00%)p 0.37( 27.00%)d 0.00( 0.00%) 0.0000 0.8544 0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 -0.5196 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0053 11. (0.00014) RY*( 1) F 1 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 -0.5791 0.0000 0.0000 12. (0.00014) RY*( 2) F 1 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5791 0.0000 0.0000 0.0000 13. (0.00012) RY*( 3) F 1 s( 65.31%)p 0.15( 10.00%)d 0.38( 24.69%) 0.0000 0.0048 -0.1101 0.8006 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.3159 0.0000 0.0000 0.0000 0.0000 -0.4969 14. (0.00000) RY*( 4) F 1 s( 99.55%)p 0.00( 0.15%)d 0.00( 0.30%) 15. (0.00000) RY*( 5) F 1 s( 13.53%)p 6.39( 86.47%)d 0.00( 0.00%) 16. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 18. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 19. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(10) F 1 s( 21.60%)p 0.16( 3.46%)d 3.47( 74.94%) 21. (0.00186) RY*( 1) H 2 s( 0.17%)p99.99( 99.83%) 0.0415 -0.0001 0.0000 0.0000 0.9991 22. (0.00100) RY*( 2) H 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0001 23. (0.00067) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00067) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00014) RY*( 1) F 3 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.5791 0.0000 0.0000 0.0000 26. (0.00014) RY*( 2) F 3 s( 0.00%)p 1.00( 66.47%)d 0.50( 33.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.8152 0.0000 0.0000 0.0000 0.0000 0.5791 0.0000 0.0000 27. (0.00013) RY*( 3) F 3 s( 65.39%)p 0.15( 10.03%)d 0.38( 24.58%) 0.0000 0.0053 -0.1103 0.8011 0.0000 0.0000 0.0000 0.0000 0.0139 0.3163 0.0000 0.0000 0.0000 0.0000 -0.4958 28. (0.00000) RY*( 4) F 3 s( 99.55%)p 0.00( 0.15%)d 0.00( 0.30%) 29. (0.00000) RY*( 5) F 3 s( 13.54%)p 6.39( 86.46%)d 0.00( 0.00%) 30. (0.00000) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 32. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 33.55%)d 1.98( 66.45%) 33. (0.00000) RY*( 9) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(10) F 3 s( 21.51%)p 0.16( 3.44%)d 3.49( 75.05%) 35. (0.23321) BD*( 1) H 2 - F 3 ( 86.69%) 0.9311* H 2 s( 99.83%)p 0.00( 0.17%) 0.9991 0.0000 0.0000 0.0000 -0.0415 ( 13.31%) -0.3648* F 3 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.06%) 0.0000 0.5196 -0.0116 -0.0012 0.0000 0.0000 0.0000 0.0000 0.8539 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0251 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 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) F 1 -- -- 90.0 90.0 -- -- -- -- 6. LP ( 3) F 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 4) F 1 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 1) F 3 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2) F 3 -- -- 90.0 90.0 -- -- -- -- 10. LP ( 3) F 3 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 7. LP ( 4) F 1 / 13. RY*( 3) F 1 0.52 3.43 0.040 7. LP ( 4) F 1 / 20. RY*( 10) F 1 0.52 3.33 0.039 from unit 1 to unit 2 2. CR ( 1) F 1 / 22. RY*( 2) H 2 0.24 25.09 0.070 2. CR ( 1) F 1 / 35. BD*( 1) H 2 - F 3 6.22 24.66 0.372 4. LP ( 1) F 1 / 24. RY*( 4) H 2 0.46 2.66 0.031 4. LP ( 1) F 1 / 25. RY*( 1) F 3 0.07 1.83 0.010 5. LP ( 2) F 1 / 23. RY*( 3) H 2 0.46 2.66 0.031 5. LP ( 2) F 1 / 26. RY*( 2) F 3 0.07 1.83 0.010 6. LP ( 3) F 1 / 22. RY*( 2) H 2 0.62 1.65 0.029 6. LP ( 3) F 1 / 35. BD*( 1) H 2 - F 3 16.40 1.21 0.134 7. LP ( 4) F 1 / 21. RY*( 1) H 2 1.80 4.05 0.081 7. LP ( 4) F 1 / 22. RY*( 2) H 2 4.58 1.24 0.072 7. LP ( 4) F 1 / 27. RY*( 3) F 3 0.07 3.43 0.015 7. LP ( 4) F 1 / 28. RY*( 4) F 3 0.13 2.14 0.016 7. LP ( 4) F 1 / 34. RY*( 10) F 3 0.18 3.33 0.023 7. LP ( 4) F 1 / 35. BD*( 1) H 2 - F 3 172.71 0.81 0.334 from unit 2 to unit 1 1. BD ( 1) H 2 - F 3 / 13. RY*( 3) F 1 0.20 3.59 0.024 8. LP ( 1) F 3 / 12. RY*( 2) F 1 0.07 1.83 0.010 9. LP ( 2) F 3 / 11. RY*( 1) F 1 0.07 1.83 0.010 35. BD*( 1) H 2 - F 3 / 13. RY*( 3) F 1 0.58 2.62 0.102 35. BD*( 1) H 2 - F 3 / 14. RY*( 4) F 1 0.16 1.33 0.038 35. BD*( 1) H 2 - F 3 / 20. RY*( 10) F 1 0.15 2.52 0.051 within unit 2 1. BD ( 1) H 2 - F 3 / 35. BD*( 1) H 2 - F 3 1.64 0.97 0.038 10. LP ( 3) F 3 / 22. RY*( 2) H 2 0.62 1.65 0.029 35. BD*( 1) H 2 - F 3 / 21. RY*( 1) H 2 1.03 3.24 0.150 35. BD*( 1) H 2 - F 3 / 22. RY*( 2) H 2 15.89 0.43 0.216 35. BD*( 1) H 2 - F 3 / 27. RY*( 3) F 3 0.81 2.62 0.121 35. BD*( 1) H 2 - F 3 / 34. RY*( 10) F 3 0.63 2.52 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F) 2. CR ( 1) F 1 1.99999 -24.09552 35(r),22(r) 4. LP ( 1) F 1 1.99952 -0.01687 24(r),25(r) 5. LP ( 2) F 1 1.99952 -0.01687 23(r),26(r) 6. LP ( 3) F 1 1.99948 -0.64700 35(r),22(r) 7. LP ( 4) F 1 1.76483 -0.24462 35(r),22(r),21(r),13(g) 20(g),34(r),28(r),27(r) 11. RY*( 1) F 1 0.00014 1.81280 12. RY*( 2) F 1 0.00014 1.81280 13. RY*( 3) F 1 0.00012 3.18737 14. RY*( 4) F 1 0.00000 1.89465 15. RY*( 5) F 1 0.00000 2.48838 16. RY*( 6) F 1 0.00000 2.20384 17. RY*( 7) F 1 0.00000 1.98950 18. RY*( 8) F 1 0.00000 1.98950 19. RY*( 9) F 1 0.00000 2.20384 20. RY*( 10) F 1 0.00000 3.08795 ------------------------------- Total Lewis 9.76335 ( 99.9958%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00041 ( 0.0042%) ------------------------------- Total unit 1 9.76376 (100.0000%) Charge unit 1 -0.76376 Molecular unit 2 (HF) 1. BD ( 1) H 2 - F 3 1.99990 -0.39877 35(g),13(r) 3. CR ( 1) F 3 1.99999 -24.09552 8. LP ( 1) F 3 1.99952 -0.01687 12(r) 9. LP ( 2) F 3 1.99952 -0.01687 11(r) 10. LP ( 3) F 3 1.99948 -0.64699 22(v) 21. RY*( 1) H 2 0.00186 3.80700 22. RY*( 2) H 2 0.00100 0.99931 23. RY*( 3) H 2 0.00067 2.64150 24. RY*( 4) H 2 0.00067 2.64150 25. RY*( 1) F 3 0.00014 1.81280 26. RY*( 2) F 3 0.00014 1.81280 27. RY*( 3) F 3 0.00013 3.18771 28. RY*( 4) F 3 0.00000 1.89469 29. RY*( 5) F 3 0.00000 2.48885 30. RY*( 6) F 3 0.00000 2.20384 31. RY*( 7) F 3 0.00000 1.98950 32. RY*( 8) F 3 0.00000 1.98950 33. RY*( 9) F 3 0.00000 2.20384 34. RY*( 10) F 3 0.00000 3.08701 35. BD*( 1) H 2 - F 3 0.23321 0.56698 22(g),21(g),27(g),34(g) 13(r),14(r),20(r) ------------------------------- Total Lewis 9.99842 ( 97.6767%) Valence non-Lewis 0.23321 ( 2.2783%) Rydberg non-Lewis 0.00461 ( 0.0450%) ------------------------------- Total unit 2 10.23624 (100.0000%) Charge unit 2 -0.23624 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 --- -0.7346 -0.7346 0.0012 0.0012 0.0024 615.6743 Low frequencies --- 1243.3128 1243.3128 1555.0775 Diagonal vibrational polarizability: 1.7471804 1.7471804 26.3052618 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 SGG PIU PIU Frequencies -- 615.6743 1243.3128 1243.3128 Red. masses -- 18.9984 1.0331 1.0331 Frc consts -- 4.2430 0.9409 0.9409 IR Inten -- 0.0000 100.3611 100.3611 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.00 0.71 0.03 0.00 0.00 0.00 0.03 0.00 2 1 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 3 9 0.00 0.00 -0.71 0.03 0.00 0.00 0.00 0.03 0.00 4 SGU Frequencies -- 1555.0775 Red. masses -- 1.0331 Frc consts -- 1.4720 IR Inten -- 2363.8157 Atom AN X Y Z 1 9 0.00 0.00 -0.03 2 1 0.00 0.00 1.00 3 9 0.00 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 9 and mass 18.99840 Molecular mass: 39.00463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 179.62437 179.62437 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.48219 Rotational constant (GHZ): 10.047307 Zero-point vibrational energy 27857.3 (Joules/Mol) 6.65806 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 885.82 1788.85 1788.85 2237.41 (Kelvin) Zero-point correction= 0.010610 (Hartree/Particle) Thermal correction to Energy= 0.013154 Thermal correction to Enthalpy= 0.014099 Thermal correction to Gibbs Free Energy= -0.010036 Sum of electronic and zero-point Energies= -200.279379 Sum of electronic and thermal Energies= -200.276835 Sum of electronic and thermal Enthalpies= -200.275891 Sum of electronic and thermal Free Energies= -200.300026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.254 6.385 50.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.912 Rotational 0.592 1.987 13.382 Vibrational 6.773 1.417 0.502 Vibration 1 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.413212D+05 4.616173 10.629132 Total V=0 0.313730D+10 9.496556 21.866628 Vib (Bot) 0.139592D-04 -4.855139 -11.179371 Vib (Bot) 1 0.238613D+00 -0.622306 -1.432912 Vib (V=0) 0.105985D+01 0.025243 0.058125 Vib (V=0) 1 0.105402D+01 0.022848 0.052610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957479D+07 6.981129 16.074645 Rotational 0.309160D+03 2.490183 5.733858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000006308 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000000000 3 9 0.000006308 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000002974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006308 RMS 0.000004461 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 0.15873 R2 0.11380 0.15873 A1 0.00000 0.00000 0.06787 A2 0.00000 0.00000 0.00000 0.06787 ITU= 0 Eigenvalues --- 0.04492 0.06787 0.06787 0.27253 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.56D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17425 -0.00001 0.00000 -0.00002 -0.00002 2.17422 R2 2.17425 -0.00001 0.00000 -0.00002 -0.00002 2.17422 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.460268D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1506 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1506 -DE/DX = 0.0 ! ! A1 L(1,2,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RB3LYP|6-31G(d,p)|F2H1(1-)|CK2917| 01-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||ck2917_hf2-_optimisation||-1,1|F,0.6058324594,0.15383 477,-0.53744936|H,-0.54473002,0.15383477,-0.53744936|F,-1.6952924994,0 .15383477,-0.53744936||Version=EM64W-G09RevD.01|State=1-SGG|HF=-200.28 99897|RMSD=4.408e-011|RMSF=2.974e-006|ZeroPoint=0.0106103|Thermal=0.01 31543|Dipole=0.,0.,0.|DipoleDeriv=-1.2585332,0.,0.,0.,-0.6460397,0.,0. ,0.,-0.6460397,1.5170664,0.,0.,0.,0.2920794,0.,0.,0.,0.2920794,-1.2585 332,0.,0.,0.,-0.6460397,0.,0.,0.,-0.6460397|Polar=9.9303615,0.,4.12665 18,0.,0.,4.1266518|PG=D*H [O(H1),C*(F1.F1)]|NImag=0||0.15872599,0.,0.0 1435828,0.,0.,0.01435828,-0.04492433,0.,0.,0.08984866,0.,-0.02871695,0 .,0.,0.05743390,0.,0.,-0.02871695,0.,0.,0.05743390,-0.11380167,0.,0.,- 0.04492433,0.,0.,0.15872599,0.,0.01435867,0.,0.,-0.02871695,0.,0.,0.01 435828,0.,0.,0.01435867,0.,0.,-0.02871695,0.,0.,0.01435828||0.00000631 ,0.,0.,0.,0.,0.,-0.00000631,0.,0.|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 11:02:56 2018.