Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3120. 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 03-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smn216\Desktop\1styearlab\smn_hf_optf.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; --------------- HF optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. 0.088 H 0. 0. -0.792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.88 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.088000 2 1 0 0.000000 0.000000 -0.792000 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.088000 2 1 0 0.000000 0.000000 -0.792000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 681.8907939 681.8907939 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.4120396333 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.31D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=905180. 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) = -100.424967133 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.66189 -1.18441 -0.52767 -0.38095 -0.38095 Alpha virt. eigenvalues -- 0.08187 0.80188 1.08927 1.17550 1.17550 Alpha virt. eigenvalues -- 1.42912 1.62539 1.62539 1.86608 1.86608 Alpha virt. eigenvalues -- 2.60003 2.77378 2.77378 3.67966 3.77343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.66189 -1.18441 -0.52767 -0.38095 -0.38095 1 1 F 1S 0.99301 -0.22394 -0.07848 0.00000 0.00000 2 2S 0.01968 0.50285 0.12541 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.66247 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.66247 5 2PZ -0.00105 -0.10751 0.55617 0.00000 0.00000 6 3S 0.01544 0.43026 0.38985 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.47994 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.47994 9 3PZ -0.00019 -0.02252 0.31531 0.00000 0.00000 10 4XX -0.00803 0.01195 -0.01515 0.00000 0.00000 11 4YY -0.00803 0.01195 -0.01515 0.00000 0.00000 12 4ZZ -0.00774 0.01482 -0.04481 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02424 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02424 16 2 H 1S 0.00002 0.17092 -0.28004 0.00000 0.00000 17 2S -0.00114 0.02585 -0.14561 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.02258 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.02258 20 3PZ -0.00064 0.03468 -0.01808 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.08187 0.80188 1.08927 1.17550 1.17550 1 1 F 1S 0.08257 -0.03383 -0.07507 0.00000 0.00000 2 2S -0.04312 -0.02556 -1.55176 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.94334 4 2PY 0.00000 0.00000 0.00000 -0.94334 0.00000 5 2PZ 0.29801 -0.45560 -0.46213 0.00000 0.00000 6 3S -0.95592 0.02051 3.00098 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.02577 8 3PY 0.00000 0.00000 0.00000 1.02577 0.00000 9 3PZ 0.43656 0.19737 0.74213 0.00000 0.00000 10 4XX 0.07155 0.04577 -0.72154 0.00000 0.00000 11 4YY 0.07155 0.04577 -0.72154 0.00000 0.00000 12 4ZZ 0.04693 -0.40458 -0.71113 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 -0.05338 15 4YZ 0.00000 0.00000 0.00000 -0.05338 0.00000 16 2 H 1S 0.14322 -0.88104 0.53555 0.00000 0.00000 17 2S 1.37780 0.89554 -0.53997 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.04534 19 3PY 0.00000 0.00000 0.00000 0.04534 0.00000 20 3PZ -0.00258 0.29502 0.10994 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 1.42912 1.62539 1.62539 1.86608 1.86608 1 1 F 1S -0.09190 0.00000 0.00000 0.00000 0.00000 2 2S -1.50631 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.06055 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.06055 0.00000 0.00000 5 2PZ 0.53197 0.00000 0.00000 0.00000 0.00000 6 3S 3.50088 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.26098 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.26098 0.00000 0.00000 9 3PZ -1.34295 0.00000 0.00000 0.00000 0.00000 10 4XX -0.48303 0.00000 0.00000 0.00000 0.86603 11 4YY -0.48303 0.00000 0.00000 0.00000 -0.86603 12 4ZZ -0.74471 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 14 4XZ 0.00000 0.70462 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.70462 0.00000 0.00000 16 2 H 1S -0.52493 0.00000 0.00000 0.00000 0.00000 17 2S -0.98283 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.46370 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.46370 0.00000 0.00000 20 3PZ -0.19351 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 2.60003 2.77378 2.77378 3.67966 3.77343 1 1 F 1S -0.03622 0.00000 0.00000 -0.50252 0.28060 2 2S -0.62879 0.00000 0.00000 -1.00081 0.52944 3 2PX 0.00000 0.02208 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.02208 0.00000 0.00000 5 2PZ 0.41464 0.00000 0.00000 -0.17178 -0.59467 6 3S 1.15453 0.00000 0.00000 5.94856 -1.83795 7 3PX 0.00000 -0.38263 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.38263 0.00000 0.00000 9 3PZ -0.72666 0.00000 0.00000 -1.07425 -1.12013 10 4XX -0.65096 0.00000 0.00000 -2.19008 0.76844 11 4YY -0.65096 0.00000 0.00000 -2.19008 0.76844 12 4ZZ 0.65812 0.00000 0.00000 -1.06002 2.51267 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.90372 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.90372 0.00000 0.00000 16 2 H 1S -0.92553 0.00000 0.00000 -1.10274 -2.02849 17 2S 0.08668 0.00000 0.00000 -0.85063 -0.03591 18 3PX 0.00000 1.12059 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 1.12059 0.00000 0.00000 20 3PZ 0.54643 0.00000 0.00000 -0.80380 -1.42292 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08475 2 2S -0.20582 0.53795 3 2PX 0.00000 0.00000 0.87773 4 2PY 0.00000 0.00000 0.00000 0.87773 5 2PZ -0.04123 0.03132 0.00000 0.00000 0.64177 6 3S -0.22323 0.53110 0.00000 0.00000 0.34109 7 3PX 0.00000 0.00000 0.63589 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63589 0.00000 9 3PZ -0.03978 0.05642 0.00000 0.00000 0.35557 10 4XX -0.01893 0.00790 0.00000 0.00000 -0.01940 11 4YY -0.01893 0.00790 0.00000 0.00000 -0.01940 12 4ZZ -0.01497 0.00336 0.00000 0.00000 -0.05301 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03212 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03212 0.00000 16 2 H 1S -0.03256 0.10166 0.00000 0.00000 -0.34825 17 2S 0.00901 -0.01057 0.00000 0.00000 -0.16752 18 3PX 0.00000 0.00000 0.02992 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.02992 0.00000 20 3PZ -0.01397 0.03032 0.00000 0.00000 -0.02757 6 7 8 9 10 6 3S 0.67468 7 3PX 0.00000 0.46068 8 3PY 0.00000 0.00000 0.46068 9 3PZ 0.22645 0.00000 0.00000 0.19985 10 4XX -0.00178 0.00000 0.00000 -0.01009 0.00087 11 4YY -0.00178 0.00000 0.00000 -0.01009 0.00087 12 4ZZ -0.02243 0.00000 0.00000 -0.02892 0.00184 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02327 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02327 0.00000 0.00000 16 2 H 1S -0.07126 0.00000 0.00000 -0.18429 0.01257 17 2S -0.09132 0.00000 0.00000 -0.09299 0.00505 18 3PX 0.00000 0.02168 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.02168 0.00000 0.00000 20 3PZ 0.01573 0.00000 0.00000 -0.01297 0.00139 11 12 13 14 15 11 4YY 0.00087 12 4ZZ 0.00184 0.00457 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00118 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 16 2 H 1S 0.01257 0.03016 0.00000 0.00000 0.00000 17 2S 0.00505 0.01383 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00109 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00109 20 3PZ 0.00139 0.00266 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21527 17 2S 0.09039 0.04374 18 3PX 0.00000 0.00000 0.00102 19 3PY 0.00000 0.00000 0.00000 0.00102 20 3PZ 0.02198 0.00706 0.00000 0.00000 0.00306 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08475 2 2S -0.05028 0.53795 3 2PX 0.00000 0.00000 0.87773 4 2PY 0.00000 0.00000 0.00000 0.87773 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64177 6 3S -0.03831 0.40550 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31764 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31764 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17761 10 4XX -0.00044 0.00353 0.00000 0.00000 0.00000 11 4YY -0.00044 0.00353 0.00000 0.00000 0.00000 12 4ZZ -0.00035 0.00150 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 -0.00128 0.02579 0.00000 0.00000 0.09094 17 2S 0.00056 -0.00363 0.00000 0.00000 0.01828 18 3PX 0.00000 0.00000 0.00449 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00449 0.00000 20 3PZ -0.00101 0.01133 0.00000 0.00000 0.01042 6 7 8 9 10 6 3S 0.67468 7 3PX 0.00000 0.46068 8 3PY 0.00000 0.00000 0.46068 9 3PZ 0.00000 0.00000 0.00000 0.19985 10 4XX -0.00126 0.00000 0.00000 0.00000 0.00087 11 4YY -0.00126 0.00000 0.00000 0.00000 0.00029 12 4ZZ -0.01590 0.00000 0.00000 0.00000 0.00061 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 -0.03249 0.00000 0.00000 0.11188 0.00253 17 2S -0.05977 0.00000 0.00000 0.03761 0.00216 18 3PX 0.00000 0.00706 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00706 0.00000 0.00000 20 3PZ 0.00510 0.00000 0.00000 0.00209 0.00027 11 12 13 14 15 11 4YY 0.00087 12 4ZZ 0.00061 0.00457 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00118 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 16 2 H 1S 0.00253 0.01836 0.00000 0.00000 0.00000 17 2S 0.00216 0.00681 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00051 20 3PZ 0.00027 0.00092 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21527 17 2S 0.05950 0.04374 18 3PX 0.00000 0.00000 0.00102 19 3PY 0.00000 0.00000 0.00000 0.00102 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00306 Gross orbital populations: 1 1 1 F 1S 1.99321 2 2S 0.93523 3 2PX 1.19986 4 2PY 1.19986 5 2PZ 0.93903 6 3S 0.93628 7 3PX 0.78538 8 3PY 0.78538 9 3PZ 0.52904 10 4XX 0.00858 11 4YY 0.00858 12 4ZZ 0.01715 13 4XY 0.00000 14 4XZ 0.00168 15 4YZ 0.00168 16 2 H 1S 0.49304 17 2S 0.10743 18 3PX 0.01308 19 3PY 0.01308 20 3PZ 0.03245 Condensed to atoms (all electrons): 1 2 1 F 9.064989 0.275950 2 H 0.275950 0.383110 Mulliken charges: 1 1 F -0.340939 2 H 0.340939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 Electronic spatial extent (au): = 13.0551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7730 Tot= 1.7730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3274 YY= -5.3274 ZZ= -3.5572 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5901 YY= -0.5901 ZZ= 1.1802 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5047 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1337 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1337 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.8460 YYYY= -2.8460 ZZZZ= -2.9844 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9487 XXZZ= -1.1665 YYZZ= -1.1665 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.412039633307D+00 E-N=-2.510332713702D+02 KE= 9.993665896304D+01 Symmetry A1 KE= 8.718368890904D+01 Symmetry A2 KE=-2.751681265405D-51 Symmetry B1 KE= 6.376485026999D+00 Symmetry B2 KE= 6.376485026999D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.661889 37.083359 2 O -1.184410 3.659125 3 O -0.527672 2.849360 4 O -0.380950 3.188243 5 O -0.380950 3.188243 6 V 0.081871 1.301182 7 V 0.801882 2.906378 8 V 1.089267 2.869285 9 V 1.175497 4.661992 10 V 1.175497 4.661992 11 V 1.429122 3.208398 12 V 1.625394 2.596105 13 V 1.625394 2.596105 14 V 1.866080 2.800000 15 V 1.866080 2.800000 16 V 2.600031 4.189290 17 V 2.773784 3.673567 18 V 2.773784 3.673567 19 V 3.679662 9.659596 20 V 3.773427 7.396453 Total kinetic energy from orbitals= 9.993665896304D+01 ******************************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: HF optimisation Storage needed: 1364 in NPA, 1743 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99998 -24.46939 2 F 1 S Val( 2S) 1.89967 -1.22053 3 F 1 S Ryd( 3S) 0.00216 1.42527 4 F 1 S Ryd( 4S) 0.00000 3.51392 5 F 1 px Val( 2p) 1.99702 -0.37806 6 F 1 px Ryd( 3p) 0.00019 1.19832 7 F 1 py Val( 2p) 1.99702 -0.37806 8 F 1 py Ryd( 3p) 0.00019 1.19832 9 F 1 pz Val( 2p) 1.63307 -0.36562 10 F 1 pz Ryd( 3p) 0.00127 1.44607 11 F 1 dxy Ryd( 3d) 0.00000 1.86608 12 F 1 dxz Ryd( 3d) 0.00171 2.04614 13 F 1 dyz Ryd( 3d) 0.00171 2.04614 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.86608 15 F 1 dz2 Ryd( 3d) 0.00359 2.64663 16 H 2 S Val( 1S) 0.45815 0.16903 17 H 2 S Ryd( 2S) 0.00097 0.72803 18 H 2 px Ryd( 2p) 0.00108 2.32731 19 H 2 py Ryd( 2p) 0.00108 2.32731 20 H 2 pz Ryd( 2p) 0.00114 3.20788 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.53758 1.99998 7.52678 0.01083 9.53758 H 2 0.53758 0.00000 0.45815 0.00427 0.46242 ======================================================================= * Total * 0.00000 1.99998 7.98492 0.01510 10.00000 Natural Population -------------------------------------------------------- Core 1.99998 ( 99.9989% of 2) Valence 7.98492 ( 99.8115% of 8) Natural Minimal Basis 9.98490 ( 99.8490% of 10) Natural Rydberg Basis 0.01510 ( 0.1510% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.90)2p( 5.63)3d( 0.01) H 2 1S( 0.46) 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 9.99672 0.00328 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99998 ( 99.999% of 2) Valence Lewis 7.99674 ( 99.959% of 8) ================== ============================ Total Lewis 9.99672 ( 99.967% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00328 ( 0.033% of 10) ================== ============================ Total non-Lewis 0.00328 ( 0.033% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - H 2 ( 77.04%) 0.8777* F 1 s( 21.59%)p 3.62( 78.19%)d 0.01( 0.23%) 0.0000 -0.4634 -0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.8838 -0.0287 0.0000 0.0000 0.0000 0.0000 -0.0476 ( 22.96%) 0.4791* H 2 s( 99.78%)p 0.00( 0.22%) -0.9989 0.0000 0.0000 0.0000 -0.0465 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. (1.99892) LP ( 1) F 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0000 0.0000 0.0000 4. (1.99892) LP ( 2) F 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0000 0.0000 5. (1.99890) LP ( 3) F 1 s( 78.50%)p 0.27( 21.49%)d 0.00( 0.01%) 0.0000 0.8859 -0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.4636 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 6. (0.00000) RY*( 1) F 1 s( 99.87%)p 0.00( 0.13%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) F 1 s(100.00%) 8. (0.00000) RY*( 3) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) F 1 s( 0.02%)p99.99( 99.98%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) F 1 s( 0.03%)p 8.27( 0.21%)d99.99( 99.77%) 16. (0.00112) RY*( 1) H 2 s( 86.45%)p 0.16( 13.55%) 0.0172 0.9296 0.0000 0.0000 -0.3681 17. (0.00108) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00108) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 13.77%)p 6.26( 86.23%) 20. (0.00000) BD*( 1) F 1 - H 2 ( 22.96%) 0.4791* F 1 s( 21.59%)p 3.62( 78.19%)d 0.01( 0.23%) ( 77.04%) -0.8777* H 2 s( 99.78%)p 0.00( 0.22%) 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 ======================================================================================== 3. LP ( 1) F 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 2) F 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. LP ( 1) F 1 / 17. RY*( 2) H 2 1.84 2.71 0.063 4. LP ( 2) F 1 / 18. RY*( 3) H 2 1.84 2.71 0.063 5. LP ( 3) F 1 / 16. RY*( 1) H 2 1.21 2.17 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) F 1 - H 2 2.00000 -0.87008 2. CR ( 1) F 1 1.99998 -24.46927 3. LP ( 1) F 1 1.99892 -0.37949 17(v) 4. LP ( 2) F 1 1.99892 -0.37949 18(v) 5. LP ( 3) F 1 1.99890 -1.03338 16(v) 6. RY*( 1) F 1 0.00000 1.42805 7. RY*( 2) F 1 0.00000 3.51392 8. RY*( 3) F 1 0.00000 1.19840 9. RY*( 4) F 1 0.00000 1.19840 10. RY*( 5) F 1 0.00000 1.44857 11. RY*( 6) F 1 0.00000 1.86608 12. RY*( 7) F 1 0.00000 2.04750 13. RY*( 8) F 1 0.00000 2.04750 14. RY*( 9) F 1 0.00000 1.86608 15. RY*( 10) F 1 0.00000 2.64072 16. RY*( 1) H 2 0.00112 1.13634 17. RY*( 2) H 2 0.00108 2.32731 18. RY*( 3) H 2 0.00108 2.32731 19. RY*( 4) H 2 0.00000 2.77345 20. BD*( 1) F 1 - H 2 0.00000 0.51299 ------------------------------- Total Lewis 9.99672 ( 99.9672%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00328 ( 0.0328%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.061581815 2 1 0.000000000 0.000000000 -0.061581815 ------------------------------------------------------------------- Cartesian Forces: Max 0.061581815 RMS 0.035554277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061581815 RMS 0.061581815 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.76963 ITU= 0 Eigenvalues --- 0.76963 RFO step: Lambda=-4.89631114D-03 EMin= 7.69629610D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05622138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.66296 0.06158 0.00000 0.07951 0.07951 1.74247 Item Value Threshold Converged? Maximum Force 0.061582 0.000450 NO RMS Force 0.061582 0.000300 NO Maximum Displacement 0.039755 0.001800 NO RMS Displacement 0.056221 0.001200 NO Predicted change in Energy=-2.463632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.109037 2 1 0 0.000000 0.000000 -0.813037 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.092207 2 1 0 0.000000 0.000000 -0.829867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 621.0810338 621.0810338 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1650875622 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.42D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\smn216\Desktop\1styearlab\smn_hf_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) 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=905180. 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) = -100.427449631 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 0.003825703 2 1 0.000000000 0.000000000 -0.003825703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825703 RMS 0.002208771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003825703 RMS 0.003825703 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= -2.48D-03 DEPred=-2.46D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 5.0454D-01 2.3853D-01 Trust test= 1.01D+00 RLast= 7.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.72641 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.72641 RFO step: Lambda= 0.00000000D+00 EMin= 7.26409343D-01 Quartic linear search produced a step of 0.07895. Iteration 1 RMS(Cart)= 0.00443895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.74247 0.00383 0.00628 0.00000 0.00628 1.74875 Item Value Threshold Converged? Maximum Force 0.003826 0.000450 NO RMS Force 0.003826 0.000300 NO Maximum Displacement 0.003139 0.001800 NO RMS Displacement 0.004439 0.001200 NO Predicted change in Energy=-9.702947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.110698 2 1 0 0.000000 0.000000 -0.814698 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.092540 2 1 0 0.000000 0.000000 -0.832857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 616.6299364 616.6299364 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1465459823 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.42D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\smn216\Desktop\1styearlab\smn_hf_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=905180. 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) = -100.427461531 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000018920 2 1 0.000000000 0.000000000 0.000018920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018920 RMS 0.000010923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018920 RMS 0.000018920 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.19D-05 DEPred=-9.70D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-03 DXNew= 5.0454D-01 1.8833D-02 Trust test= 1.23D+00 RLast= 6.28D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.61243 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.61243 RFO step: Lambda= 0.00000000D+00 EMin= 6.12432195D-01 Quartic linear search produced a step of -0.00498. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.74875 -0.00002 -0.00003 0.00000 -0.00003 1.74871 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-2.921900D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.110698 2 1 0 0.000000 0.000000 -0.814698 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.092540 2 1 0 0.000000 0.000000 -0.832857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 616.6299364 616.6299364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.66310 -1.16883 -0.51803 -0.37691 -0.37691 Alpha virt. eigenvalues -- 0.06685 0.76449 1.08387 1.17509 1.17509 Alpha virt. eigenvalues -- 1.42688 1.61934 1.61934 1.86997 1.86997 Alpha virt. eigenvalues -- 2.49919 2.71682 2.71682 3.62865 3.71521 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.66310 -1.16883 -0.51803 -0.37691 -0.37691 1 1 F 1S 0.99303 -0.22541 -0.07483 0.00000 0.00000 2 2S 0.01965 0.50674 0.11721 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.66285 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.66285 5 2PZ -0.00089 -0.09773 0.55279 0.00000 0.00000 6 3S 0.01509 0.44835 0.37197 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.48068 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.48068 9 3PZ 0.00006 -0.02639 0.32039 0.00000 0.00000 10 4XX -0.00795 0.01099 -0.01553 0.00000 0.00000 11 4YY -0.00795 0.01099 -0.01553 0.00000 0.00000 12 4ZZ -0.00795 0.01653 -0.04458 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02324 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02324 16 2 H 1S 0.00039 0.15034 -0.27803 0.00000 0.00000 17 2S -0.00100 0.02573 -0.16059 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.02160 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.02160 20 3PZ -0.00030 0.03077 -0.01862 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.06685 0.76449 1.08387 1.17509 1.17509 1 1 F 1S 0.07936 -0.02675 -0.07996 0.00000 0.00000 2 2S -0.04896 0.01593 -1.61327 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.93999 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.93999 5 2PZ 0.31912 -0.43430 -0.45502 0.00000 0.00000 6 3S -0.87833 -0.08377 3.16761 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.01552 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.01552 9 3PZ 0.44113 0.18439 0.65836 0.00000 0.00000 10 4XX 0.06465 0.05791 -0.74537 0.00000 0.00000 11 4YY 0.06465 0.05791 -0.74537 0.00000 0.00000 12 4ZZ 0.04470 -0.35393 -0.74932 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.05767 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.05767 16 2 H 1S 0.16513 -0.94301 0.44858 0.00000 0.00000 17 2S 1.30829 0.96921 -0.54462 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.07127 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.07127 20 3PZ -0.00560 0.26072 0.11524 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 1.42688 1.61934 1.61934 1.86997 1.86997 1 1 F 1S -0.08756 0.00000 0.00000 0.00000 0.00000 2 2S -1.41420 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.09141 0.00000 0.00000 4 2PY 0.00000 -0.09141 0.00000 0.00000 0.00000 5 2PZ 0.59098 0.00000 0.00000 0.00000 0.00000 6 3S 3.23029 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.27969 0.00000 0.00000 8 3PY 0.00000 0.27969 0.00000 0.00000 0.00000 9 3PZ -1.33583 0.00000 0.00000 0.00000 0.00000 10 4XX -0.44276 0.00000 0.00000 0.00000 0.86603 11 4YY -0.44276 0.00000 0.00000 0.00000 -0.86603 12 4ZZ -0.73529 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 14 4XZ 0.00000 0.00000 0.70418 0.00000 0.00000 15 4YZ 0.00000 0.70418 0.00000 0.00000 0.00000 16 2 H 1S -0.48892 0.00000 0.00000 0.00000 0.00000 17 2S -0.88302 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.47631 0.00000 0.00000 19 3PY 0.00000 -0.47631 0.00000 0.00000 0.00000 20 3PZ -0.17864 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 2.49919 2.71682 2.71682 3.62865 3.71521 1 1 F 1S -0.02635 0.00000 0.00000 -0.39841 -0.40547 2 2S -0.54116 0.00000 0.00000 -0.89552 -0.63819 3 2PX 0.00000 0.05279 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.05279 0.00000 0.00000 5 2PZ 0.41516 0.00000 0.00000 -0.23941 0.40459 6 3S 0.93485 0.00000 0.00000 5.05953 3.38219 7 3PX 0.00000 -0.36208 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.36208 0.00000 0.00000 9 3PZ -0.60767 0.00000 0.00000 -1.32842 0.73210 10 4XX -0.59996 0.00000 0.00000 -1.87528 -1.33541 11 4YY -0.59996 0.00000 0.00000 -1.87528 -1.33541 12 4ZZ 0.60838 0.00000 0.00000 -0.27464 -2.63602 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.86570 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.86570 0.00000 0.00000 16 2 H 1S -0.80524 0.00000 0.00000 -1.49491 1.41876 17 2S 0.14590 0.00000 0.00000 -0.78980 -0.17054 18 3PX 0.00000 1.06890 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 1.06890 0.00000 0.00000 20 3PZ 0.55384 0.00000 0.00000 -1.17731 1.08821 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08502 2 2S -0.20696 0.54182 3 2PX 0.00000 0.00000 0.87875 4 2PY 0.00000 0.00000 0.00000 0.87875 5 2PZ -0.04044 0.03050 0.00000 0.00000 0.63025 6 3S -0.22782 0.54219 0.00000 0.00000 0.32358 7 3PX 0.00000 0.00000 0.63725 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63725 0.00000 9 3PZ -0.03593 0.04836 0.00000 0.00000 0.35937 10 4XX -0.01842 0.00718 0.00000 0.00000 -0.01930 11 4YY -0.01842 0.00718 0.00000 0.00000 -0.01930 12 4ZZ -0.01656 0.00599 0.00000 0.00000 -0.05250 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03081 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03081 0.00000 16 2 H 1S -0.02540 0.08721 0.00000 0.00000 -0.33677 17 2S 0.01046 -0.01160 0.00000 0.00000 -0.18257 18 3PX 0.00000 0.00000 0.02864 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.02864 0.00000 20 3PZ -0.01168 0.02681 0.00000 0.00000 -0.02660 6 7 8 9 10 6 3S 0.67922 7 3PX 0.00000 0.46211 8 3PY 0.00000 0.00000 0.46211 9 3PZ 0.21468 0.00000 0.00000 0.20669 10 4XX -0.00194 0.00000 0.00000 -0.01053 0.00085 11 4YY -0.00194 0.00000 0.00000 -0.01053 0.00085 12 4ZZ -0.01859 0.00000 0.00000 -0.02944 0.00187 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02234 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02234 0.00000 0.00000 16 2 H 1S -0.07202 0.00000 0.00000 -0.18609 0.01193 17 2S -0.09642 0.00000 0.00000 -0.10426 0.00557 18 3PX 0.00000 0.02077 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.02077 0.00000 0.00000 20 3PZ 0.01373 0.00000 0.00000 -0.01356 0.00126 11 12 13 14 15 11 4YY 0.00085 12 4ZZ 0.00187 0.00465 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00108 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 16 2 H 1S 0.01193 0.02975 0.00000 0.00000 0.00000 17 2S 0.00557 0.01519 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00100 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00100 20 3PZ 0.00126 0.00268 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.19980 17 2S 0.09703 0.05290 18 3PX 0.00000 0.00000 0.00093 19 3PY 0.00000 0.00000 0.00000 0.00093 20 3PZ 0.01961 0.00756 0.00000 0.00000 0.00259 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08502 2 2S -0.05056 0.54182 3 2PX 0.00000 0.00000 0.87875 4 2PY 0.00000 0.00000 0.00000 0.87875 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63025 6 3S -0.03910 0.41397 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31832 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31832 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17951 10 4XX -0.00043 0.00321 0.00000 0.00000 0.00000 11 4YY -0.00043 0.00321 0.00000 0.00000 0.00000 12 4ZZ -0.00038 0.00268 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 -0.00084 0.01934 0.00000 0.00000 0.07960 17 2S 0.00062 -0.00382 0.00000 0.00000 0.02008 18 3PX 0.00000 0.00000 0.00357 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00357 0.00000 20 3PZ -0.00066 0.00889 0.00000 0.00000 0.00954 6 7 8 9 10 6 3S 0.67922 7 3PX 0.00000 0.46211 8 3PY 0.00000 0.00000 0.46211 9 3PZ 0.00000 0.00000 0.00000 0.20669 10 4XX -0.00138 0.00000 0.00000 0.00000 0.00085 11 4YY -0.00138 0.00000 0.00000 0.00000 0.00028 12 4ZZ -0.01318 0.00000 0.00000 0.00000 0.00062 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 -0.03061 0.00000 0.00000 0.11065 0.00216 17 2S -0.06109 0.00000 0.00000 0.04293 0.00229 18 3PX 0.00000 0.00625 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00625 0.00000 0.00000 20 3PZ 0.00433 0.00000 0.00000 0.00266 0.00023 11 12 13 14 15 11 4YY 0.00085 12 4ZZ 0.00062 0.00465 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00108 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 16 2 H 1S 0.00216 0.01723 0.00000 0.00000 0.00000 17 2S 0.00229 0.00729 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00043 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00043 20 3PZ 0.00023 0.00103 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.19980 17 2S 0.06388 0.05290 18 3PX 0.00000 0.00000 0.00093 19 3PY 0.00000 0.00000 0.00000 0.00093 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00259 Gross orbital populations: 1 1 1 F 1S 1.99324 2 2S 0.93873 3 2PX 1.20063 4 2PY 1.20063 5 2PZ 0.91897 6 3S 0.95078 7 3PX 0.78668 8 3PY 0.78668 9 3PZ 0.54245 10 4XX 0.00785 11 4YY 0.00785 12 4ZZ 0.02056 13 4XY 0.00000 14 4XZ 0.00151 15 4YZ 0.00151 16 2 H 1S 0.46338 17 2S 0.12737 18 3PX 0.01118 19 3PY 0.01118 20 3PZ 0.02881 Condensed to atoms (all electrons): 1 2 1 F 9.101073 0.257005 2 H 0.257005 0.384917 Mulliken charges: 1 1 F -0.358078 2 H 0.358078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 Electronic spatial extent (au): = 13.3045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8277 Tot= 1.8277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3698 YY= -5.3698 ZZ= -3.4534 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6388 YY= -0.6388 ZZ= 1.2776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6350 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1121 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1121 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.8918 YYYY= -2.8918 ZZZZ= -3.0573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9639 XXZZ= -1.2268 YYZZ= -1.2268 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.146545982255D+00 E-N=-2.504902681363D+02 KE= 9.984255125150D+01 Symmetry A1 KE= 8.708407293559D+01 Symmetry A2 KE= 5.503362530810D-51 Symmetry B1 KE= 6.379239157955D+00 Symmetry B2 KE= 6.379239157955D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.663103 37.084618 2 O -1.168830 3.678488 3 O -0.518030 2.778930 4 O -0.376912 3.189620 5 O -0.376912 3.189620 6 V 0.066850 1.382206 7 V 0.764494 2.764851 8 V 1.083872 2.853119 9 V 1.175088 4.649091 10 V 1.175088 4.649091 11 V 1.426882 3.343518 12 V 1.619338 2.578972 13 V 1.619338 2.578972 14 V 1.869970 2.800000 15 V 1.869970 2.800000 16 V 2.499189 4.107736 17 V 2.716820 3.624081 18 V 2.716820 3.624081 19 V 3.628648 7.842293 20 V 3.715211 8.660706 Total kinetic energy from orbitals= 9.984255125150D+01 ******************************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: HF optimisation Storage needed: 1364 in NPA, 1743 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99998 -24.48922 2 F 1 S Val( 2S) 1.91339 -1.21412 3 F 1 S Ryd( 3S) 0.00195 1.39027 4 F 1 S Ryd( 4S) 0.00000 3.51909 5 F 1 px Val( 2p) 1.99740 -0.37440 6 F 1 px Ryd( 3p) 0.00014 1.20325 7 F 1 py Val( 2p) 1.99740 -0.37440 8 F 1 py Ryd( 3p) 0.00014 1.20325 9 F 1 pz Val( 2p) 1.62478 -0.36906 10 F 1 pz Ryd( 3p) 0.00084 1.45018 11 F 1 dxy Ryd( 3d) 0.00000 1.86997 12 F 1 dxz Ryd( 3d) 0.00154 2.02437 13 F 1 dyz Ryd( 3d) 0.00154 2.02437 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.86997 15 F 1 dz2 Ryd( 3d) 0.00346 2.58311 16 H 2 S Val( 1S) 0.45371 0.10776 17 H 2 S Ryd( 2S) 0.00093 0.75276 18 H 2 px Ryd( 2p) 0.00092 2.28112 19 H 2 py Ryd( 2p) 0.00092 2.28112 20 H 2 pz Ryd( 2p) 0.00095 3.10442 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.54256 1.99998 7.53298 0.00960 9.54256 H 2 0.54256 0.00000 0.45371 0.00373 0.45744 ======================================================================= * Total * 0.00000 1.99998 7.98669 0.01333 10.00000 Natural Population -------------------------------------------------------- Core 1.99998 ( 99.9991% of 2) Valence 7.98669 ( 99.8336% of 8) Natural Minimal Basis 9.98667 ( 99.8667% of 10) Natural Rydberg Basis 0.01333 ( 0.1333% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.91)2p( 5.62)3d( 0.01) H 2 1S( 0.45) 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 9.99706 0.00294 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99998 ( 99.999% of 2) Valence Lewis 7.99708 ( 99.963% of 8) ================== ============================ Total Lewis 9.99706 ( 99.971% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00294 ( 0.029% of 10) ================== ============================ Total non-Lewis 0.00294 ( 0.029% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - H 2 ( 77.27%) 0.8791* F 1 s( 18.82%)p 4.30( 80.96%)d 0.01( 0.22%) 0.0000 -0.4325 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 0.8995 -0.0233 0.0000 0.0000 0.0000 0.0000 -0.0470 ( 22.73%) 0.4767* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0000 0.0000 0.0000 -0.0419 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. (1.99908) LP ( 1) F 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 0.0000 4. (1.99908) LP ( 2) F 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0082 0.0000 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 5. (1.99892) LP ( 3) F 1 s( 81.27%)p 0.23( 18.73%)d 0.00( 0.00%) 0.0000 0.9014 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.4327 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0050 6. (0.00000) RY*( 1) F 1 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) F 1 s(100.00%) 8. (0.00000) RY*( 3) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) F 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 13. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 14. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) F 1 s( 0.02%)p 7.95( 0.20%)d99.99( 99.78%) 16. (0.00109) RY*( 1) H 2 s( 85.60%)p 0.17( 14.40%) 0.0159 0.9251 0.0000 0.0000 -0.3795 17. (0.00092) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00092) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 14.58%)p 5.86( 85.42%) 20. (0.00000) BD*( 1) F 1 - H 2 ( 22.73%) 0.4767* F 1 s( 18.82%)p 4.30( 80.96%)d 0.01( 0.22%) ( 77.27%) -0.8791* H 2 s( 99.82%)p 0.00( 0.18%) 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 ======================================================================================== 3. LP ( 1) F 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 2) F 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. LP ( 1) F 1 / 17. RY*( 2) H 2 1.54 2.66 0.057 4. LP ( 2) F 1 / 18. RY*( 3) H 2 1.54 2.66 0.057 5. LP ( 3) F 1 / 16. RY*( 1) H 2 1.25 2.22 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) F 1 - H 2 2.00000 -0.81346 2. CR ( 1) F 1 1.99998 -24.48912 3. LP ( 1) F 1 1.99908 -0.37569 17(v) 4. LP ( 2) F 1 1.99908 -0.37569 18(v) 5. LP ( 3) F 1 1.99892 -1.04618 16(v) 6. RY*( 1) F 1 0.00000 1.39220 7. RY*( 2) F 1 0.00000 3.51909 8. RY*( 3) F 1 0.00000 1.20329 9. RY*( 4) F 1 0.00000 1.20329 10. RY*( 5) F 1 0.00000 1.45171 11. RY*( 6) F 1 0.00000 1.86997 12. RY*( 7) F 1 0.00000 2.02561 13. RY*( 8) F 1 0.00000 2.02561 14. RY*( 9) F 1 0.00000 1.86997 15. RY*( 10) F 1 0.00000 2.57895 16. RY*( 1) H 2 0.00109 1.17121 17. RY*( 2) H 2 0.00092 2.28112 18. RY*( 3) H 2 0.00092 2.28112 19. RY*( 4) H 2 0.00000 2.66633 20. BD*( 1) F 1 - H 2 0.00000 0.40445 ------------------------------- Total Lewis 9.99706 ( 99.9706%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00294 ( 0.0294%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|6-31G(d,p)|F1H1|SMN216|03-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||HF optimisation||0,1|F,0.,0.,0.110698176|H, 0.,0.,-0.814698176||Version=EM64W-G09RevD.01|State=1-SG|HF=-100.427461 5|RMSD=3.828e-009|RMSF=1.092e-005|Dipole=0.,0.,-0.7190683|Quadrupole=- 0.4749434,-0.4749434,0.9498868,0.,0.,0.|PG=C*V [C*(H1F1)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 16:05:31 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\smn216\Desktop\1styearlab\smn_hf_optf.chk" --------------- HF optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,0.110698176 H,0,0.,0.,-0.814698176 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.110698 2 1 0 0.000000 0.000000 -0.814698 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.092540 2 1 0 0.000000 0.000000 -0.832857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 616.6299364 616.6299364 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1465459823 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 20 RedAO= T EigKep= 2.42D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\smn216\Desktop\1styearlab\smn_hf_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=905180. 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) = -100.427461531 A.U. after 1 cycles NFock= 1 Conv=0.95D-09 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 20 NBasis= 20 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 20 NOA= 5 NOB= 5 NVA= 15 NVB= 15 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=882646. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 8.33D-16 1.11D-08 XBig12= 1.95D+00 1.28D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 8.33D-16 1.11D-08 XBig12= 2.02D-01 2.35D-01. 6 vectors produced by pass 2 Test12= 8.33D-16 1.11D-08 XBig12= 1.07D-03 1.93D-02. 6 vectors produced by pass 3 Test12= 8.33D-16 1.11D-08 XBig12= 5.45D-07 3.08D-04. 6 vectors produced by pass 4 Test12= 8.33D-16 1.11D-08 XBig12= 1.61D-10 6.46D-06. 3 vectors produced by pass 5 Test12= 8.33D-16 1.11D-08 XBig12= 4.16D-14 8.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 33 with 6 vectors. Isotropic polarizability for W= 0.000000 2.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.66310 -1.16883 -0.51803 -0.37691 -0.37691 Alpha virt. eigenvalues -- 0.06685 0.76449 1.08387 1.17509 1.17509 Alpha virt. eigenvalues -- 1.42688 1.61934 1.61934 1.86997 1.86997 Alpha virt. eigenvalues -- 2.49919 2.71682 2.71682 3.62865 3.71521 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.66310 -1.16883 -0.51803 -0.37691 -0.37691 1 1 F 1S 0.99303 -0.22541 -0.07483 0.00000 0.00000 2 2S 0.01965 0.50674 0.11721 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.66285 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.66285 5 2PZ -0.00089 -0.09773 0.55279 0.00000 0.00000 6 3S 0.01509 0.44835 0.37197 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.48068 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.48068 9 3PZ 0.00006 -0.02639 0.32039 0.00000 0.00000 10 4XX -0.00795 0.01099 -0.01553 0.00000 0.00000 11 4YY -0.00795 0.01099 -0.01553 0.00000 0.00000 12 4ZZ -0.00795 0.01653 -0.04458 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02324 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02324 16 2 H 1S 0.00039 0.15034 -0.27803 0.00000 0.00000 17 2S -0.00100 0.02573 -0.16059 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.02160 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.02160 20 3PZ -0.00030 0.03077 -0.01862 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.06685 0.76449 1.08387 1.17509 1.17509 1 1 F 1S 0.07936 -0.02675 -0.07996 0.00000 0.00000 2 2S -0.04896 0.01593 -1.61327 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.93999 4 2PY 0.00000 0.00000 0.00000 -0.93999 0.00000 5 2PZ 0.31912 -0.43430 -0.45502 0.00000 0.00000 6 3S -0.87833 -0.08377 3.16761 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.01552 8 3PY 0.00000 0.00000 0.00000 1.01552 0.00000 9 3PZ 0.44113 0.18439 0.65836 0.00000 0.00000 10 4XX 0.06465 0.05791 -0.74537 0.00000 0.00000 11 4YY 0.06465 0.05791 -0.74537 0.00000 0.00000 12 4ZZ 0.04470 -0.35393 -0.74932 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 -0.05767 15 4YZ 0.00000 0.00000 0.00000 -0.05767 0.00000 16 2 H 1S 0.16513 -0.94301 0.44858 0.00000 0.00000 17 2S 1.30829 0.96921 -0.54462 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.07127 19 3PY 0.00000 0.00000 0.00000 0.07127 0.00000 20 3PZ -0.00560 0.26072 0.11524 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 1.42688 1.61934 1.61934 1.86997 1.86997 1 1 F 1S -0.08756 0.00000 0.00000 0.00000 0.00000 2 2S -1.41420 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.09141 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.09141 0.00000 0.00000 5 2PZ 0.59098 0.00000 0.00000 0.00000 0.00000 6 3S 3.23029 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.27969 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.27969 0.00000 0.00000 9 3PZ -1.33583 0.00000 0.00000 0.00000 0.00000 10 4XX -0.44276 0.00000 0.00000 0.00000 0.86603 11 4YY -0.44276 0.00000 0.00000 0.00000 -0.86603 12 4ZZ -0.73529 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 14 4XZ 0.00000 0.70418 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.70418 0.00000 0.00000 16 2 H 1S -0.48892 0.00000 0.00000 0.00000 0.00000 17 2S -0.88302 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.47631 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.47631 0.00000 0.00000 20 3PZ -0.17864 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 2.49919 2.71682 2.71682 3.62865 3.71521 1 1 F 1S -0.02635 0.00000 0.00000 -0.39841 -0.40547 2 2S -0.54116 0.00000 0.00000 -0.89552 -0.63819 3 2PX 0.00000 0.05279 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.05279 0.00000 0.00000 5 2PZ 0.41516 0.00000 0.00000 -0.23941 0.40459 6 3S 0.93485 0.00000 0.00000 5.05953 3.38219 7 3PX 0.00000 -0.36208 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.36208 0.00000 0.00000 9 3PZ -0.60767 0.00000 0.00000 -1.32842 0.73210 10 4XX -0.59996 0.00000 0.00000 -1.87528 -1.33541 11 4YY -0.59996 0.00000 0.00000 -1.87528 -1.33541 12 4ZZ 0.60838 0.00000 0.00000 -0.27464 -2.63602 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.86570 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.86570 0.00000 0.00000 16 2 H 1S -0.80524 0.00000 0.00000 -1.49491 1.41876 17 2S 0.14590 0.00000 0.00000 -0.78980 -0.17054 18 3PX 0.00000 1.06890 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 1.06890 0.00000 0.00000 20 3PZ 0.55384 0.00000 0.00000 -1.17731 1.08821 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08502 2 2S -0.20696 0.54182 3 2PX 0.00000 0.00000 0.87875 4 2PY 0.00000 0.00000 0.00000 0.87875 5 2PZ -0.04044 0.03050 0.00000 0.00000 0.63025 6 3S -0.22782 0.54219 0.00000 0.00000 0.32358 7 3PX 0.00000 0.00000 0.63725 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.63725 0.00000 9 3PZ -0.03593 0.04836 0.00000 0.00000 0.35937 10 4XX -0.01842 0.00718 0.00000 0.00000 -0.01930 11 4YY -0.01842 0.00718 0.00000 0.00000 -0.01930 12 4ZZ -0.01656 0.00599 0.00000 0.00000 -0.05250 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03081 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03081 0.00000 16 2 H 1S -0.02540 0.08721 0.00000 0.00000 -0.33677 17 2S 0.01046 -0.01160 0.00000 0.00000 -0.18257 18 3PX 0.00000 0.00000 0.02864 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.02864 0.00000 20 3PZ -0.01168 0.02681 0.00000 0.00000 -0.02660 6 7 8 9 10 6 3S 0.67922 7 3PX 0.00000 0.46211 8 3PY 0.00000 0.00000 0.46211 9 3PZ 0.21468 0.00000 0.00000 0.20669 10 4XX -0.00194 0.00000 0.00000 -0.01053 0.00085 11 4YY -0.00194 0.00000 0.00000 -0.01053 0.00085 12 4ZZ -0.01859 0.00000 0.00000 -0.02944 0.00187 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02234 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02234 0.00000 0.00000 16 2 H 1S -0.07202 0.00000 0.00000 -0.18609 0.01193 17 2S -0.09642 0.00000 0.00000 -0.10426 0.00557 18 3PX 0.00000 0.02077 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.02077 0.00000 0.00000 20 3PZ 0.01373 0.00000 0.00000 -0.01356 0.00126 11 12 13 14 15 11 4YY 0.00085 12 4ZZ 0.00187 0.00465 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00108 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 16 2 H 1S 0.01193 0.02975 0.00000 0.00000 0.00000 17 2S 0.00557 0.01519 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00100 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00100 20 3PZ 0.00126 0.00268 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.19980 17 2S 0.09703 0.05290 18 3PX 0.00000 0.00000 0.00093 19 3PY 0.00000 0.00000 0.00000 0.00093 20 3PZ 0.01961 0.00756 0.00000 0.00000 0.00259 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08502 2 2S -0.05056 0.54182 3 2PX 0.00000 0.00000 0.87875 4 2PY 0.00000 0.00000 0.00000 0.87875 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63025 6 3S -0.03910 0.41397 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31832 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31832 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17951 10 4XX -0.00043 0.00321 0.00000 0.00000 0.00000 11 4YY -0.00043 0.00321 0.00000 0.00000 0.00000 12 4ZZ -0.00038 0.00268 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 -0.00084 0.01934 0.00000 0.00000 0.07960 17 2S 0.00062 -0.00382 0.00000 0.00000 0.02008 18 3PX 0.00000 0.00000 0.00357 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00357 0.00000 20 3PZ -0.00066 0.00889 0.00000 0.00000 0.00954 6 7 8 9 10 6 3S 0.67922 7 3PX 0.00000 0.46211 8 3PY 0.00000 0.00000 0.46211 9 3PZ 0.00000 0.00000 0.00000 0.20669 10 4XX -0.00138 0.00000 0.00000 0.00000 0.00085 11 4YY -0.00138 0.00000 0.00000 0.00000 0.00028 12 4ZZ -0.01318 0.00000 0.00000 0.00000 0.00062 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 -0.03061 0.00000 0.00000 0.11065 0.00216 17 2S -0.06109 0.00000 0.00000 0.04293 0.00229 18 3PX 0.00000 0.00625 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00625 0.00000 0.00000 20 3PZ 0.00433 0.00000 0.00000 0.00266 0.00023 11 12 13 14 15 11 4YY 0.00085 12 4ZZ 0.00062 0.00465 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00108 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 16 2 H 1S 0.00216 0.01723 0.00000 0.00000 0.00000 17 2S 0.00229 0.00729 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00043 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00043 20 3PZ 0.00023 0.00103 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.19980 17 2S 0.06388 0.05290 18 3PX 0.00000 0.00000 0.00093 19 3PY 0.00000 0.00000 0.00000 0.00093 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00259 Gross orbital populations: 1 1 1 F 1S 1.99324 2 2S 0.93873 3 2PX 1.20063 4 2PY 1.20063 5 2PZ 0.91897 6 3S 0.95078 7 3PX 0.78668 8 3PY 0.78668 9 3PZ 0.54245 10 4XX 0.00785 11 4YY 0.00785 12 4ZZ 0.02056 13 4XY 0.00000 14 4XZ 0.00151 15 4YZ 0.00151 16 2 H 1S 0.46338 17 2S 0.12737 18 3PX 0.01118 19 3PY 0.01118 20 3PZ 0.02881 Condensed to atoms (all electrons): 1 2 1 F 9.101073 0.257005 2 H 0.257005 0.384917 Mulliken charges: 1 1 F -0.358078 2 H 0.358078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 APT charges: 1 1 F -0.355731 2 H 0.355731 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 Electronic spatial extent (au): = 13.3045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8277 Tot= 1.8277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3698 YY= -5.3698 ZZ= -3.4534 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6388 YY= -0.6388 ZZ= 1.2776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6350 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1121 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1121 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.8918 YYYY= -2.8918 ZZZZ= -3.0573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9639 XXZZ= -1.2268 YYZZ= -1.2268 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.146545982255D+00 E-N=-2.504902685175D+02 KE= 9.984255144751D+01 Symmetry A1 KE= 8.708407302220D+01 Symmetry A2 KE=-2.751681265405D-51 Symmetry B1 KE= 6.379239212654D+00 Symmetry B2 KE= 6.379239212654D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.663103 37.084618 2 O -1.168830 3.678488 3 O -0.518030 2.778930 4 O -0.376912 3.189620 5 O -0.376912 3.189620 6 V 0.066850 1.382206 7 V 0.764494 2.764851 8 V 1.083872 2.853119 9 V 1.175088 4.649091 10 V 1.175088 4.649091 11 V 1.426882 3.343518 12 V 1.619338 2.578972 13 V 1.619338 2.578972 14 V 1.869970 2.800000 15 V 1.869970 2.800000 16 V 2.499189 4.107736 17 V 2.716820 3.624081 18 V 2.716820 3.624081 19 V 3.628648 7.842293 20 V 3.715211 8.660705 Total kinetic energy from orbitals= 9.984255144751D+01 Exact polarizability: 2.016 0.000 2.016 0.000 0.000 4.645 Approx polarizability: 2.263 0.000 2.263 0.000 0.000 5.959 ******************************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: HF optimisation Storage needed: 1364 in NPA, 1743 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99998 -24.48922 2 F 1 S Val( 2S) 1.91339 -1.21412 3 F 1 S Ryd( 3S) 0.00195 1.39027 4 F 1 S Ryd( 4S) 0.00000 3.51909 5 F 1 px Val( 2p) 1.99740 -0.37440 6 F 1 px Ryd( 3p) 0.00014 1.20325 7 F 1 py Val( 2p) 1.99740 -0.37440 8 F 1 py Ryd( 3p) 0.00014 1.20325 9 F 1 pz Val( 2p) 1.62478 -0.36906 10 F 1 pz Ryd( 3p) 0.00084 1.45018 11 F 1 dxy Ryd( 3d) 0.00000 1.86997 12 F 1 dxz Ryd( 3d) 0.00154 2.02437 13 F 1 dyz Ryd( 3d) 0.00154 2.02437 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.86997 15 F 1 dz2 Ryd( 3d) 0.00346 2.58311 16 H 2 S Val( 1S) 0.45371 0.10776 17 H 2 S Ryd( 2S) 0.00093 0.75276 18 H 2 px Ryd( 2p) 0.00092 2.28112 19 H 2 py Ryd( 2p) 0.00092 2.28112 20 H 2 pz Ryd( 2p) 0.00095 3.10442 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.54256 1.99998 7.53298 0.00960 9.54256 H 2 0.54256 0.00000 0.45371 0.00373 0.45744 ======================================================================= * Total * 0.00000 1.99998 7.98669 0.01333 10.00000 Natural Population -------------------------------------------------------- Core 1.99998 ( 99.9991% of 2) Valence 7.98669 ( 99.8336% of 8) Natural Minimal Basis 9.98667 ( 99.8667% of 10) Natural Rydberg Basis 0.01333 ( 0.1333% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.91)2p( 5.62)3d( 0.01) H 2 1S( 0.45) 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 9.99706 0.00294 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99998 ( 99.999% of 2) Valence Lewis 7.99708 ( 99.963% of 8) ================== ============================ Total Lewis 9.99706 ( 99.971% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00294 ( 0.029% of 10) ================== ============================ Total non-Lewis 0.00294 ( 0.029% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - H 2 ( 77.27%) 0.8791* F 1 s( 18.82%)p 4.30( 80.96%)d 0.01( 0.22%) 0.0000 -0.4325 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 0.8995 -0.0233 0.0000 0.0000 0.0000 0.0000 -0.0470 ( 22.73%) 0.4767* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0000 0.0000 0.0000 -0.0419 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. (1.99908) LP ( 1) F 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 0.0000 4. (1.99908) LP ( 2) F 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0082 0.0000 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 5. (1.99892) LP ( 3) F 1 s( 81.27%)p 0.23( 18.73%)d 0.00( 0.00%) 0.0000 0.9014 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.4327 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0050 6. (0.00000) RY*( 1) F 1 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) F 1 s(100.00%) 8. (0.00000) RY*( 3) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) F 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 13. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 14. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) F 1 s( 0.02%)p 7.95( 0.20%)d99.99( 99.78%) 16. (0.00109) RY*( 1) H 2 s( 85.60%)p 0.17( 14.40%) 0.0159 0.9251 0.0000 0.0000 -0.3795 17. (0.00092) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00092) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 14.58%)p 5.86( 85.42%) 20. (0.00000) BD*( 1) F 1 - H 2 ( 22.73%) 0.4767* F 1 s( 18.82%)p 4.30( 80.96%)d 0.01( 0.22%) ( 77.27%) -0.8791* H 2 s( 99.82%)p 0.00( 0.18%) 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 ======================================================================================== 3. LP ( 1) F 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 2) F 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. LP ( 1) F 1 / 17. RY*( 2) H 2 1.54 2.66 0.057 4. LP ( 2) F 1 / 18. RY*( 3) H 2 1.54 2.66 0.057 5. LP ( 3) F 1 / 16. RY*( 1) H 2 1.25 2.22 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HF) 1. BD ( 1) F 1 - H 2 2.00000 -0.81346 2. CR ( 1) F 1 1.99998 -24.48912 3. LP ( 1) F 1 1.99908 -0.37569 17(v) 4. LP ( 2) F 1 1.99908 -0.37569 18(v) 5. LP ( 3) F 1 1.99892 -1.04618 16(v) 6. RY*( 1) F 1 0.00000 1.39220 7. RY*( 2) F 1 0.00000 3.51909 8. RY*( 3) F 1 0.00000 1.20329 9. RY*( 4) F 1 0.00000 1.20329 10. RY*( 5) F 1 0.00000 1.45171 11. RY*( 6) F 1 0.00000 1.86997 12. RY*( 7) F 1 0.00000 2.02561 13. RY*( 8) F 1 0.00000 2.02561 14. RY*( 9) F 1 0.00000 1.86997 15. RY*( 10) F 1 0.00000 2.57895 16. RY*( 1) H 2 0.00109 1.17121 17. RY*( 2) H 2 0.00092 2.28112 18. RY*( 3) H 2 0.00092 2.28112 19. RY*( 4) H 2 0.00000 2.66633 20. BD*( 1) F 1 - H 2 0.00000 0.40445 ------------------------------- Total Lewis 9.99706 ( 99.9706%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00294 ( 0.0294%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0004 0.0011 19.3580 19.3580 4086.9005 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0983598 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 4086.9005 Red. masses -- 1.0583 Frc consts -- 10.4148 IR Inten -- 61.0482 Atom AN X Y Z 1 9 0.00 0.00 0.05 2 1 0.00 0.00 -1.00 ------------------- - 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 Molecular mass: 20.00623 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 2.92678 2.92678 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 29.59353 Rotational constant (GHZ): 616.629936 Zero-point vibrational energy 24445.1 (Joules/Mol) 5.84252 (Kcal/Mol) Vibrational temperatures: 5880.13 (Kelvin) Zero-point correction= 0.009311 (Hartree/Particle) Thermal correction to Energy= 0.011671 Thermal correction to Enthalpy= 0.012615 Thermal correction to Gibbs Free Energy= -0.007102 Sum of electronic and zero-point Energies= -100.418151 Sum of electronic and thermal Energies= -100.415790 Sum of electronic and thermal Enthalpies= -100.414846 Sum of electronic and thermal Free Energies= -100.434564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.324 4.968 41.499 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.922 Rotational 0.592 1.987 6.578 Vibrational 5.843 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.184863D+04 3.266851 7.522202 Total V=0 0.354357D+08 7.549441 17.383230 Vib (Bot) 0.521687D-04 -4.282590 -9.861028 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.351725D+07 6.546203 15.073190 Rotational 0.100748D+02 1.003238 2.310041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000018919 2 1 0.000000000 0.000000000 0.000018919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018919 RMS 0.000010923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018919 RMS 0.000018919 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.60495 ITU= 0 Eigenvalues --- 0.60495 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.74875 -0.00002 0.00000 -0.00003 -0.00003 1.74871 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-2.958425D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|F1H1|SMN216|03-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||HF optimisation||0,1|F,0.,0.,0.110698176|H,0.,0.,-0.81469 8176||Version=EM64W-G09RevD.01|State=1-SG|HF=-100.4274615|RMSD=9.458e- 010|RMSF=1.092e-005|ZeroPoint=0.0093106|Thermal=0.0116711|Dipole=0.,0. ,-0.7190684|DipoleDeriv=-0.4111921,0.,0.,0.,-0.4111921,0.,0.,0.,-0.244 81,0.4111921,0.,0.,0.,0.4111921,0.,0.,0.,0.24481|Polar=2.0163124,0.,2. 0163124,0.,0.,4.6449202|PG=C*V [C*(H1F1)]|NImag=0||0.00001357,0.,0.000 01357,0.,0.,0.60494600,-0.00001357,0.,0.,0.00001357,0.,-0.00001357,0., 0.,0.00001357,0.,0.,-0.60494600,0.,0.,0.60494600||0.,0.,0.00001892,0., 0.,-0.00001892|||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 16:05:40 2017.