Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1428. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mfc16\Computational Lab\GaussianMarch2017\mfc16-HF-opt imisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31+g(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=111,11=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=111,11=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; --------------------- mfc16-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: 6-31+G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 24 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= 24 RedAO= T EigKep= 1.43D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 ExpMin= 1.08D-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) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (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=929190. 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) = -100.448607064 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.71594 -1.22756 -0.56868 -0.42674 -0.42674 Alpha virt. eigenvalues -- 0.05416 0.19159 0.20043 0.20043 0.25790 Alpha virt. eigenvalues -- 0.95541 1.43627 1.43627 1.45540 1.59910 Alpha virt. eigenvalues -- 1.60822 1.60822 1.83165 1.83165 2.63720 Alpha virt. eigenvalues -- 2.75037 2.75037 3.68439 4.39855 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.71594 -1.22756 -0.56868 -0.42674 -0.42674 1 1 F 1S 0.99277 -0.22342 -0.06953 0.00000 0.00000 2 2S 0.01851 0.51629 0.15799 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.66518 4 2PY 0.00000 0.00000 0.00000 0.66518 0.00000 5 2PZ -0.00105 -0.10769 0.56540 0.00000 0.00000 6 3S 0.01923 0.40474 0.25342 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.41561 8 3PY 0.00000 0.00000 0.00000 0.41561 0.00000 9 3PZ 0.00046 -0.02663 0.28449 0.00000 0.00000 10 4S -0.00135 0.03497 0.07795 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.10949 12 4PY 0.00000 0.00000 0.00000 0.10949 0.00000 13 4PZ -0.00052 -0.01299 0.03574 0.00000 0.00000 14 5XX -0.00897 0.01707 0.00884 0.00000 0.00000 15 5YY -0.00897 0.01707 0.00884 0.00000 0.00000 16 5ZZ -0.00893 0.02121 -0.01442 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.02331 19 5YZ 0.00000 0.00000 0.00000 -0.02331 0.00000 20 2 H 1S 0.00030 0.17023 -0.28300 0.00000 0.00000 21 2S -0.00092 -0.01025 -0.14761 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02403 23 3PY 0.00000 0.00000 0.00000 0.02403 0.00000 24 3PZ -0.00036 0.03326 -0.02581 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.05416 0.19159 0.20043 0.20043 0.25790 1 1 F 1S -0.10050 0.06119 0.00000 0.00000 0.01052 2 2S 0.00586 0.02296 0.00000 0.00000 -0.05297 3 2PX 0.00000 0.00000 0.00000 -0.25969 0.00000 4 2PY 0.00000 0.00000 -0.25969 0.00000 0.00000 5 2PZ -0.25012 -0.23424 0.00000 0.00000 0.13635 6 3S 1.18724 -0.72797 0.00000 0.00000 -0.07919 7 3PX 0.00000 0.00000 0.00000 -0.42515 0.00000 8 3PY 0.00000 0.00000 -0.42515 0.00000 0.00000 9 3PZ -0.30026 -0.43289 0.00000 0.00000 0.24291 10 4S -0.81223 1.23742 0.00000 0.00000 -3.11968 11 4PX 0.00000 0.00000 0.00000 1.18038 0.00000 12 4PY 0.00000 0.00000 1.18038 0.00000 0.00000 13 4PZ 0.22392 0.75207 0.00000 0.00000 2.13838 14 5XX -0.10752 0.07498 0.00000 0.00000 -0.02410 15 5YY -0.10752 0.07498 0.00000 0.00000 -0.02410 16 5ZZ -0.10341 0.10671 0.00000 0.00000 0.00485 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00617 0.00000 19 5YZ 0.00000 0.00000 0.00617 0.00000 0.00000 20 2 H 1S -0.13903 -0.06272 0.00000 0.00000 0.20011 21 2S -0.62594 -0.50131 0.00000 0.00000 3.75721 22 3PX 0.00000 0.00000 0.00000 0.01265 0.00000 23 3PY 0.00000 0.00000 0.01265 0.00000 0.00000 24 3PZ 0.02090 -0.01488 0.00000 0.00000 0.00260 11 12 13 14 15 V V V V V Eigenvalues -- 0.95541 1.43627 1.43627 1.45540 1.59910 1 1 F 1S -0.00918 0.00000 0.00000 0.01530 -0.11914 2 2S 0.47123 0.00000 0.00000 -0.00885 -2.27203 3 2PX 0.00000 0.00000 -0.91242 0.00000 0.00000 4 2PY 0.00000 -0.91242 0.00000 0.00000 0.00000 5 2PZ -0.47803 0.00000 0.00000 -0.67915 -0.18849 6 3S -1.02609 0.00000 0.00000 -0.26761 4.89750 7 3PX 0.00000 0.00000 1.29959 0.00000 0.00000 8 3PY 0.00000 1.29959 0.00000 0.00000 0.00000 9 3PZ 0.54405 0.00000 0.00000 1.61957 0.17204 10 4S -1.82053 0.00000 0.00000 0.52069 -1.51465 11 4PX 0.00000 0.00000 -0.63683 0.00000 0.00000 12 4PY 0.00000 -0.63683 0.00000 0.00000 0.00000 13 4PZ 1.02540 0.00000 0.00000 -0.93179 0.00064 14 5XX 0.26316 0.00000 0.00000 -0.14428 -0.72668 15 5YY 0.26316 0.00000 0.00000 -0.14428 -0.72668 16 5ZZ -0.21013 0.00000 0.00000 0.18925 -1.08176 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.20305 0.00000 0.00000 19 5YZ 0.00000 -0.20305 0.00000 0.00000 0.00000 20 2 H 1S -0.83957 0.00000 0.00000 0.81895 -0.18570 21 2S 3.21159 0.00000 0.00000 -0.76442 0.26784 22 3PX 0.00000 0.00000 0.16109 0.00000 0.00000 23 3PY 0.00000 0.16109 0.00000 0.00000 0.00000 24 3PZ 0.32209 0.00000 0.00000 0.18529 -0.00015 16 17 18 19 20 V V V V V Eigenvalues -- 1.60822 1.60822 1.83165 1.83165 2.63720 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.02491 2 2S 0.00000 0.00000 0.00000 0.00000 -0.74436 3 2PX 0.00000 -0.28218 0.00000 0.00000 0.00000 4 2PY -0.28218 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40704 6 3S 0.00000 0.00000 0.00000 0.00000 1.28048 7 3PX 0.00000 0.61693 0.00000 0.00000 0.00000 8 3PY 0.61693 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.76593 10 4S 0.00000 0.00000 0.00000 0.00000 -0.76140 11 4PX 0.00000 -0.22235 0.00000 0.00000 0.00000 12 4PY -0.22235 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.43586 14 5XX 0.00000 0.00000 0.00000 0.86603 -0.59769 15 5YY 0.00000 0.00000 0.00000 -0.86603 -0.59769 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.65577 17 5XY 0.00000 0.00000 1.00000 0.00000 0.00000 18 5XZ 0.00000 0.68233 0.00000 0.00000 0.00000 19 5YZ 0.68233 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 -1.11069 21 2S 0.00000 0.00000 0.00000 0.00000 0.96852 22 3PX 0.00000 -0.43107 0.00000 0.00000 0.00000 23 3PY -0.43107 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.55576 21 22 23 24 V V V V Eigenvalues -- 2.75037 2.75037 3.68439 4.39855 1 1 F 1S 0.00000 0.00000 -0.25922 -0.65045 2 2S 0.00000 0.00000 -0.59665 -1.97449 3 2PX 0.04890 0.00000 0.00000 0.00000 4 2PY 0.00000 0.04890 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.48322 0.30770 6 3S 0.00000 0.00000 4.02076 7.56632 7 3PX -0.44579 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.44579 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.50490 0.72155 10 4S 0.00000 0.00000 -0.13114 -1.23518 11 4PX 0.05992 0.00000 0.00000 0.00000 12 4PY 0.00000 0.05992 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.02074 -0.14131 14 5XX 0.00000 0.00000 -1.39543 -2.47227 15 5YY 0.00000 0.00000 -1.39543 -2.47227 16 5ZZ 0.00000 0.00000 0.53087 -3.33544 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.89997 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.89997 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -2.08256 1.04366 21 2S 0.00000 0.00000 -0.62736 0.07681 22 3PX 1.12431 0.00000 0.00000 0.00000 23 3PY 0.00000 1.12431 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.46035 0.88093 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08067 2 2S -0.21591 0.58371 3 2PX 0.00000 0.00000 0.88492 4 2PY 0.00000 0.00000 0.00000 0.88492 5 2PZ -0.03258 0.06742 0.00000 0.00000 0.66255 6 3S -0.17790 0.49871 0.00000 0.00000 0.19936 7 3PX 0.00000 0.00000 0.55291 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55291 0.00000 9 3PZ -0.02675 0.06242 0.00000 0.00000 0.32743 10 4S -0.02915 0.06069 0.00000 0.00000 0.08062 11 4PX 0.00000 0.00000 0.14566 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.14566 0.00000 13 4PZ -0.00019 -0.00214 0.00000 0.00000 0.04321 14 5XX -0.02667 0.02009 0.00000 0.00000 0.00633 15 5YY -0.02667 0.02009 0.00000 0.00000 0.00633 16 5ZZ -0.02521 0.01701 0.00000 0.00000 -0.02086 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.03101 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.03101 0.00000 20 2 H 1S -0.03612 0.08637 0.00000 0.00000 -0.35668 21 2S 0.02328 -0.05726 0.00000 0.00000 -0.16471 22 3PX 0.00000 0.00000 0.03197 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03197 0.00000 24 3PZ -0.01198 0.02617 0.00000 0.00000 -0.03635 6 7 8 9 10 6 3S 0.45680 7 3PX 0.00000 0.34547 8 3PY 0.00000 0.00000 0.34547 9 3PZ 0.12265 0.00000 0.00000 0.16328 10 4S 0.06777 0.00000 0.00000 0.04249 0.01460 11 4PX 0.00000 0.09101 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09101 0.00000 0.00000 13 4PZ 0.00758 0.00000 0.00000 0.02102 0.00466 14 5XX 0.01795 0.00000 0.00000 0.00411 0.00260 15 5YY 0.01795 0.00000 0.00000 0.00411 0.00260 16 5ZZ 0.00952 0.00000 0.00000 -0.00934 -0.00074 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01938 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01938 0.00000 0.00000 20 2 H 1S -0.00562 0.00000 0.00000 -0.17008 -0.03221 21 2S -0.08315 0.00000 0.00000 -0.08344 -0.02373 22 3PX 0.00000 0.01998 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01998 0.00000 0.00000 24 3PZ 0.01382 0.00000 0.00000 -0.01646 -0.00170 11 12 13 14 15 11 4PX 0.02398 12 4PY 0.00000 0.02398 13 4PZ 0.00000 0.00000 0.00289 14 5XX 0.00000 0.00000 0.00020 0.00090 15 5YY 0.00000 0.00000 0.00020 0.00090 0.00090 16 5ZZ 0.00000 0.00000 -0.00157 0.00063 0.00063 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00510 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00510 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.02465 0.00081 0.00081 21 2S 0.00000 0.00000 -0.01028 -0.00294 -0.00294 22 3PX 0.00526 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00526 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00271 0.00069 0.00069 16 17 18 19 20 16 5ZZ 0.00148 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00109 19 5YZ 0.00000 0.00000 0.00000 0.00109 20 2 H 1S 0.01538 0.00000 0.00000 0.00000 0.21813 21 2S 0.00384 0.00000 0.00000 0.00000 0.08006 22 3PX 0.00000 0.00000 -0.00112 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00112 0.00000 24 3PZ 0.00216 0.00000 0.00000 0.00000 0.02593 21 22 23 24 21 2S 0.04379 22 3PX 0.00000 0.00116 23 3PY 0.00000 0.00000 0.00116 24 3PZ 0.00694 0.00000 0.00000 0.00354 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08067 2 2S -0.05275 0.58371 3 2PX 0.00000 0.00000 0.88492 4 2PY 0.00000 0.00000 0.00000 0.88492 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.66255 6 3S -0.03053 0.38077 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.27619 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.27619 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16356 10 4S -0.00210 0.02422 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.02332 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.02332 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00692 14 5XX -0.00062 0.00899 0.00000 0.00000 0.00000 15 5YY -0.00062 0.00899 0.00000 0.00000 0.00000 16 5ZZ -0.00058 0.00761 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00142 0.02191 0.00000 0.00000 0.09314 21 2S 0.00145 -0.01967 0.00000 0.00000 0.01797 22 3PX 0.00000 0.00000 0.00480 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00480 0.00000 24 3PZ -0.00087 0.00978 0.00000 0.00000 0.01374 6 7 8 9 10 6 3S 0.45680 7 3PX 0.00000 0.34547 8 3PY 0.00000 0.00000 0.34547 9 3PZ 0.00000 0.00000 0.00000 0.16328 10 4S 0.05245 0.00000 0.00000 0.00000 0.01460 11 4PX 0.00000 0.05938 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05938 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.01372 0.00000 14 5XX 0.01272 0.00000 0.00000 0.00000 0.00137 15 5YY 0.01272 0.00000 0.00000 0.00000 0.00137 16 5ZZ 0.00675 0.00000 0.00000 0.00000 -0.00039 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00256 0.00000 0.00000 0.10325 -0.01331 21 2S -0.05442 0.00000 0.00000 0.03375 -0.01925 22 3PX 0.00000 0.00651 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00651 0.00000 0.00000 24 3PZ 0.00448 0.00000 0.00000 0.00265 -0.00017 11 12 13 14 15 11 4PX 0.02398 12 4PY 0.00000 0.02398 13 4PZ 0.00000 0.00000 0.00289 14 5XX 0.00000 0.00000 0.00000 0.00090 15 5YY 0.00000 0.00000 0.00000 0.00030 0.00090 16 5ZZ 0.00000 0.00000 0.00000 0.00021 0.00021 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00963 0.00016 0.00016 21 2S 0.00000 0.00000 0.00546 -0.00126 -0.00126 22 3PX 0.00098 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00098 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00023 0.00013 0.00013 16 17 18 19 20 16 5ZZ 0.00148 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00109 19 5YZ 0.00000 0.00000 0.00000 0.00109 20 2 H 1S 0.00936 0.00000 0.00000 0.00000 0.21813 21 2S 0.00189 0.00000 0.00000 0.00000 0.05270 22 3PX 0.00000 0.00000 0.00052 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00052 0.00000 24 3PZ 0.00075 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.04379 22 3PX 0.00000 0.00116 23 3PY 0.00000 0.00000 0.00116 24 3PZ 0.00000 0.00000 0.00000 0.00354 Gross orbital populations: 1 1 1 F 1S 1.99264 2 2S 0.97355 3 2PX 1.18923 4 2PY 1.18923 5 2PZ 0.95788 6 3S 0.83918 7 3PX 0.68754 8 3PY 0.68754 9 3PZ 0.48021 10 4S 0.05879 11 4PX 0.10766 12 4PY 0.10766 13 4PZ 0.03839 14 5XX 0.02291 15 5YY 0.02291 16 5ZZ 0.02728 17 5XY 0.00000 18 5XZ 0.00161 19 5YZ 0.00161 20 2 H 1S 0.49116 21 2S 0.06115 22 3PX 0.01396 23 3PY 0.01396 24 3PZ 0.03394 Condensed to atoms (all electrons): 1 2 1 F 9.144831 0.240993 2 H 0.240993 0.373183 Mulliken charges: 1 1 F -0.385824 2 H 0.385824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 Electronic spatial extent (au): = 14.0887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9172 Tot= 1.9172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8733 YY= -5.8733 ZZ= -3.8557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6725 YY= -0.6725 ZZ= 1.3451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8149 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2474 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2474 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.3333 YYYY= -4.3333 ZZZZ= -3.7214 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4444 XXZZ= -1.5425 YYZZ= -1.5425 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.412039633307D+00 E-N=-2.504822855663D+02 KE= 9.976629171233D+01 Symmetry A1 KE= 8.721853903569D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 6.273876338316D+00 Symmetry B2 KE= 6.273876338316D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.715945 37.075521 2 O -1.227565 3.685497 3 O -0.568680 2.848251 4 O -0.426737 3.136938 5 O -0.426737 3.136938 6 V 0.054158 1.178814 7 V 0.191595 0.821559 8 V 0.200427 0.760160 9 V 0.200427 0.760160 10 V 0.257899 0.655916 11 V 0.955414 3.100387 12 V 1.436272 4.631027 13 V 1.436272 4.631027 14 V 1.455398 3.489805 15 V 1.599100 3.230460 16 V 1.608224 2.752643 17 V 1.608224 2.752643 18 V 1.831647 2.800000 19 V 1.831647 2.800000 20 V 2.637197 4.317343 21 V 2.750366 3.679082 22 V 2.750366 3.679082 23 V 3.684391 6.864299 24 V 4.398551 11.599340 Total kinetic energy from orbitals= 9.976629171233D+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: mfc16-HF-optimisation Storage needed: 1944 in NPA, 2563 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99997 -24.52296 2 F 1 S Val( 2S) 1.90145 -1.26678 3 F 1 S Ryd( 4S) 0.00061 1.58427 4 F 1 S Ryd( 3S) 0.00000 0.76297 5 F 1 S Ryd( 5S) 0.00000 3.97258 6 F 1 px Val( 2p) 1.99687 -0.42371 7 F 1 px Ryd( 4p) 0.00025 1.02207 8 F 1 px Ryd( 3p) 0.00000 0.65444 9 F 1 py Val( 2p) 1.99687 -0.42371 10 F 1 py Ryd( 4p) 0.00025 1.02207 11 F 1 py Ryd( 3p) 0.00000 0.65444 12 F 1 pz Val( 2p) 1.66558 -0.40440 13 F 1 pz Ryd( 4p) 0.00133 1.04906 14 F 1 pz Ryd( 3p) 0.00001 0.83606 15 F 1 dxy Ryd( 3d) 0.00000 1.83165 16 F 1 dxz Ryd( 3d) 0.00164 2.01195 17 F 1 dyz Ryd( 3d) 0.00164 2.01195 18 F 1 dx2y2 Ryd( 3d) 0.00000 1.83165 19 F 1 dz2 Ryd( 3d) 0.00228 2.78035 20 H 2 S Val( 1S) 0.42750 0.24232 21 H 2 S Ryd( 2S) 0.00003 0.42973 22 H 2 px Ryd( 2p) 0.00124 2.30380 23 H 2 py Ryd( 2p) 0.00124 2.30380 24 H 2 pz Ryd( 2p) 0.00123 3.25830 WARNING: Population inversion found on atom F 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.56875 1.99997 7.56077 0.00801 9.56875 H 2 0.56875 0.00000 0.42750 0.00375 0.43125 ======================================================================= * Total * 0.00000 1.99997 7.98827 0.01176 10.00000 Natural Population -------------------------------------------------------- Core 1.99997 ( 99.9985% of 2) Valence 7.98827 ( 99.8533% of 8) Natural Minimal Basis 9.98824 ( 99.8824% of 10) Natural Rydberg Basis 0.01176 ( 0.1176% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.90)2p( 5.66)3d( 0.01) H 2 1S( 0.43) 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 9.99742 0.00258 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99997 ( 99.998% of 2) Valence Lewis 7.99745 ( 99.968% of 8) ================== ============================ Total Lewis 9.99742 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00258 ( 0.026% of 10) ================== ============================ Total non-Lewis 0.00258 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - H 2 ( 78.57%) 0.8864* F 1 s( 22.93%)p 3.36( 76.94%)d 0.01( 0.13%) 0.0000 -0.4785 -0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8767 -0.0285 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0367 ( 21.43%) 0.4630* H 2 s( 99.73%)p 0.00( 0.27%) -0.9986 0.0000 0.0000 0.0000 -0.0523 2. (1.99997) 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 0.0000 0.0000 0.0000 0.0000 3. (1.99994) LP ( 1) F 1 s( 77.09%)p 0.30( 22.90%)d 0.00( 0.01%) 0.0000 0.8780 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4785 -0.0055 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0091 4. (1.99876) 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 0.9995 0.0111 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0286 0.0000 0.0000 0.0000 5. (1.99876) LP ( 3) F 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0111 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0286 0.0000 0.0000 6. (0.00000) RY*( 1) F 1 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) F 1 s(100.00%) 8. (0.00000) RY*( 3) F 1 s(100.00%) 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( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) F 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 14. (0.00000) RY*( 9) F 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(11) F 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 17. (0.00000) RY*(12) F 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 18. (0.00000) RY*(13) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) F 1 s( 0.01%)p 1.00( 0.13%)d99.99( 99.86%) 20. (0.00124) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00124) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00008) RY*( 3) H 2 s( 21.39%)p 3.68( 78.61%) 23. (0.00001) RY*( 4) H 2 s( 78.89%)p 0.27( 21.11%) 24. (0.00000) BD*( 1) F 1 - H 2 ( 21.43%) 0.4630* F 1 s( 22.93%)p 3.36( 76.94%)d 0.01( 0.13%) ( 78.57%) -0.8864* H 2 s( 99.73%)p 0.00( 0.27%) 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 ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 3) 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 4. LP ( 2) F 1 / 20. RY*( 1) H 2 2.13 2.73 0.068 5. LP ( 3) F 1 / 21. RY*( 2) H 2 2.13 2.73 0.068 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 -0.92091 2. CR ( 1) F 1 1.99997 -24.52294 3. LP ( 1) F 1 1.99994 -1.06788 4. LP ( 2) F 1 1.99876 -0.42504 20(v) 5. LP ( 3) F 1 1.99876 -0.42504 21(v) 6. RY*( 1) F 1 0.00000 1.58404 7. RY*( 2) F 1 0.00000 0.76297 8. RY*( 3) F 1 0.00000 3.97258 9. RY*( 4) F 1 0.00000 1.02216 10. RY*( 5) F 1 0.00000 0.65444 11. RY*( 6) F 1 0.00000 1.02216 12. RY*( 7) F 1 0.00000 0.65444 13. RY*( 8) F 1 0.00000 1.04901 14. RY*( 9) F 1 0.00000 0.83619 15. RY*( 10) F 1 0.00000 1.83165 16. RY*( 11) F 1 0.00000 2.01319 17. RY*( 12) F 1 0.00000 2.01319 18. RY*( 13) F 1 0.00000 1.83165 19. RY*( 14) F 1 0.00000 2.77228 20. RY*( 1) H 2 0.00124 2.30380 21. RY*( 2) H 2 0.00124 2.30380 22. RY*( 3) H 2 0.00008 2.72030 23. RY*( 4) H 2 0.00001 0.93704 24. BD*( 1) F 1 - H 2 0.00000 0.59884 ------------------------------- Total Lewis 9.99742 ( 99.9742%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00258 ( 0.0258%) ------------------------------- 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 0.064890505 2 1 0.000000000 0.000000000 -0.064890505 ------------------------------------------------------------------- Cartesian Forces: Max 0.064890505 RMS 0.037464551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064890505 RMS 0.064890505 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=-5.43282382D-03 EMin= 7.69629610D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05920106 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 0.06489 0.00000 0.08372 0.08372 1.74668 Item Value Threshold Converged? Maximum Force 0.064891 0.000450 NO RMS Force 0.064891 0.000300 NO Maximum Displacement 0.041861 0.001800 NO RMS Displacement 0.059201 0.001200 NO Predicted change in Energy=-2.735453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.110152 2 1 0 0.000000 0.000000 -0.814152 --------------------------------------------------------------------- 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 0.092430 2 1 0 0.000000 0.000000 -0.831874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 618.0879140 618.0879140 Standard basis: 6-31+G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 24 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1526267108 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= 24 RedAO= T EigKep= 1.44D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mfc16\Computational Lab\GaussianMarch2017\mfc16-HF-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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.08D-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=929190. 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) = -100.451356472 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0078 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 0.004048545 2 1 0.000000000 0.000000000 -0.004048545 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048545 RMS 0.002337429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004048545 RMS 0.004048545 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= -2.75D-03 DEPred=-2.74D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 5.0454D-01 2.5117D-01 Trust test= 1.01D+00 RLast= 8.37D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.72671 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.72671 RFO step: Lambda= 0.00000000D+00 EMin= 7.26705969D-01 Quartic linear search produced a step of 0.08000. Iteration 1 RMS(Cart)= 0.00473602 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 1.74668 0.00405 0.00670 0.00000 0.00670 1.75338 Item Value Threshold Converged? Maximum Force 0.004049 0.000450 NO RMS Force 0.004049 0.000300 NO Maximum Displacement 0.003349 0.001800 NO RMS Displacement 0.004736 0.001200 NO Predicted change in Energy=-1.081619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.111924 2 1 0 0.000000 0.000000 -0.815924 --------------------------------------------------------------------- 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 0.092785 2 1 0 0.000000 0.000000 -0.835064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 613.3748604 613.3748604 Standard basis: 6-31+G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 24 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1329441733 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= 24 RedAO= T EigKep= 1.44D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mfc16\Computational Lab\GaussianMarch2017\mfc16-HF-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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=929190. 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) = -100.451369897 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0079 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 -0.000022044 2 1 0.000000000 0.000000000 0.000022044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022044 RMS 0.000012727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022044 RMS 0.000022044 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= -1.34D-05 DEPred=-1.08D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-03 DXNew= 5.0454D-01 2.0093D-02 Trust test= 1.24D+00 RLast= 6.70D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.60776 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.60776 RFO step: Lambda= 0.00000000D+00 EMin= 6.07755480D-01 Quartic linear search produced a step of -0.00549. Iteration 1 RMS(Cart)= 0.00002598 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 1.75338 -0.00002 -0.00004 0.00000 -0.00004 1.75334 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.997026D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9278 -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 0.111924 2 1 0 0.000000 0.000000 -0.815924 --------------------------------------------------------------------- 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 0.092785 2 1 0 0.000000 0.000000 -0.835064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 613.3748604 613.3748604 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.71681 -1.21104 -0.55784 -0.42232 -0.42232 Alpha virt. eigenvalues -- 0.04093 0.18994 0.20092 0.20092 0.25033 Alpha virt. eigenvalues -- 0.90547 1.43226 1.43226 1.47681 1.60564 Alpha virt. eigenvalues -- 1.60564 1.60828 1.83591 1.83591 2.52796 Alpha virt. eigenvalues -- 2.68910 2.68910 3.61188 4.35596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.71681 -1.21104 -0.55784 -0.42232 -0.42232 1 1 F 1S 0.99277 -0.22469 -0.06567 0.00000 0.00000 2 2S 0.01841 0.52160 0.14845 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.66532 4 2PY 0.00000 0.00000 0.00000 0.66532 0.00000 5 2PZ -0.00091 -0.09724 0.56297 0.00000 0.00000 6 3S 0.01921 0.41823 0.23390 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.41586 8 3PY 0.00000 0.00000 0.00000 0.41586 0.00000 9 3PZ 0.00071 -0.03099 0.29291 0.00000 0.00000 10 4S -0.00154 0.03144 0.07646 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.11115 12 4PY 0.00000 0.00000 0.00000 0.11115 0.00000 13 4PZ -0.00047 -0.00888 0.03466 0.00000 0.00000 14 5XX -0.00897 0.01704 0.00837 0.00000 0.00000 15 5YY -0.00897 0.01704 0.00837 0.00000 0.00000 16 5ZZ -0.00921 0.02389 -0.01540 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.02257 19 5YZ 0.00000 0.00000 0.00000 -0.02257 0.00000 20 2 H 1S 0.00059 0.14848 -0.27831 0.00000 0.00000 21 2S -0.00065 -0.00341 -0.16000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02251 23 3PY 0.00000 0.00000 0.00000 0.02251 0.00000 24 3PZ -0.00001 0.02925 -0.02568 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.04093 0.18994 0.20092 0.20092 0.25033 1 1 F 1S -0.09727 0.06531 0.00000 0.00000 0.00204 2 2S 0.01390 0.02908 0.00000 0.00000 -0.06757 3 2PX 0.00000 0.00000 0.00000 -0.26049 0.00000 4 2PY 0.00000 0.00000 -0.26049 0.00000 0.00000 5 2PZ -0.28305 -0.23684 0.00000 0.00000 0.09586 6 3S 1.12068 -0.80443 0.00000 0.00000 0.10573 7 3PX 0.00000 0.00000 0.00000 -0.42572 0.00000 8 3PY 0.00000 0.00000 -0.42572 0.00000 0.00000 9 3PZ -0.33341 -0.42737 0.00000 0.00000 0.13310 10 4S -0.58792 1.47416 0.00000 0.00000 -2.84631 11 4PX 0.00000 0.00000 0.00000 1.18008 0.00000 12 4PY 0.00000 0.00000 1.18008 0.00000 0.00000 13 4PZ 0.11121 0.57945 0.00000 0.00000 2.14081 14 5XX -0.10009 0.08404 0.00000 0.00000 -0.03896 15 5YY -0.10009 0.08404 0.00000 0.00000 -0.03896 16 5ZZ -0.09652 0.10853 0.00000 0.00000 -0.00187 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00482 0.00000 19 5YZ 0.00000 0.00000 0.00482 0.00000 0.00000 20 2 H 1S -0.17040 -0.07410 0.00000 0.00000 0.19193 21 2S -0.82350 -0.69974 0.00000 0.00000 3.32749 22 3PX 0.00000 0.00000 0.00000 0.01279 0.00000 23 3PY 0.00000 0.00000 0.01279 0.00000 0.00000 24 3PZ 0.01932 -0.01294 0.00000 0.00000 -0.00376 11 12 13 14 15 V V V V V Eigenvalues -- 0.90547 1.43226 1.43226 1.47681 1.60564 1 1 F 1S -0.00650 0.00000 0.00000 0.00449 0.00000 2 2S 0.48101 0.00000 0.00000 -0.20757 0.00000 3 2PX 0.00000 0.00000 -0.89278 0.00000 0.00000 4 2PY 0.00000 -0.89278 0.00000 0.00000 -0.33519 5 2PZ -0.46736 0.00000 0.00000 -0.72587 0.00000 6 3S -0.98490 0.00000 0.00000 0.21956 0.00000 7 3PX 0.00000 0.00000 1.26652 0.00000 0.00000 8 3PY 0.00000 1.26652 0.00000 0.00000 0.67014 9 3PZ 0.48464 0.00000 0.00000 1.59428 0.00000 10 4S -1.69203 0.00000 0.00000 0.36603 0.00000 11 4PX 0.00000 0.00000 -0.62750 0.00000 0.00000 12 4PY 0.00000 -0.62750 0.00000 0.00000 -0.24592 13 4PZ 1.00724 0.00000 0.00000 -0.93255 0.00000 14 5XX 0.25697 0.00000 0.00000 -0.21507 0.00000 15 5YY 0.25697 0.00000 0.00000 -0.21507 0.00000 16 5ZZ -0.16130 0.00000 0.00000 0.11414 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.22603 0.00000 0.00000 19 5YZ 0.00000 -0.22603 0.00000 0.00000 0.67504 20 2 H 1S -0.90879 0.00000 0.00000 0.72804 0.00000 21 2S 3.07176 0.00000 0.00000 -0.73520 0.00000 22 3PX 0.00000 0.00000 0.20075 0.00000 0.00000 23 3PY 0.00000 0.20075 0.00000 0.00000 -0.43286 24 3PZ 0.27770 0.00000 0.00000 0.18780 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.60564 1.60828 1.83591 1.83591 2.52796 1 1 F 1S 0.00000 -0.12038 0.00000 0.00000 -0.01658 2 2S 0.00000 -2.26225 0.00000 0.00000 -0.70258 3 2PX -0.33519 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.11207 0.00000 0.00000 0.41824 6 3S 0.00000 4.88606 0.00000 0.00000 1.16146 7 3PX 0.67014 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.03569 0.00000 0.00000 -0.65486 10 4S 0.00000 -1.65291 0.00000 0.00000 -0.74496 11 4PX -0.24592 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.15579 0.00000 0.00000 0.42749 14 5XX 0.00000 -0.70278 0.00000 0.86603 -0.55393 15 5YY 0.00000 -0.70278 0.00000 -0.86603 -0.55393 16 5ZZ 0.00000 -1.11981 0.00000 0.00000 0.57606 17 5XY 0.00000 0.00000 1.00000 0.00000 0.00000 18 5XZ 0.67504 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 -0.26527 0.00000 0.00000 -0.98050 21 2S 0.00000 0.48399 0.00000 0.00000 0.97333 22 3PX -0.43286 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.00465 0.00000 0.00000 0.56512 21 22 23 24 V V V V Eigenvalues -- 2.68910 2.68910 3.61188 4.35596 1 1 F 1S 0.00000 0.00000 -0.22506 -0.65945 2 2S 0.00000 0.00000 -0.66361 -1.91262 3 2PX 0.00000 0.07679 0.00000 0.00000 4 2PY 0.07679 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.36021 0.20243 6 3S 0.00000 0.00000 3.58905 7.77009 7 3PX 0.00000 -0.41365 0.00000 0.00000 8 3PY -0.41365 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.50838 0.56577 10 4S 0.00000 0.00000 -0.14798 -1.30398 11 4PX 0.00000 0.04964 0.00000 0.00000 12 4PY 0.04964 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.06394 -0.08228 14 5XX 0.00000 0.00000 -1.27537 -2.53990 15 5YY 0.00000 0.00000 -1.27537 -2.53990 16 5ZZ 0.00000 0.00000 0.69498 -3.22359 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.85957 0.00000 0.00000 19 5YZ 0.85957 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -1.93521 0.71424 21 2S 0.00000 0.00000 -0.53121 0.14952 22 3PX 0.00000 1.06926 0.00000 0.00000 23 3PY 1.06926 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.48363 0.73960 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08076 2 2S -0.21734 0.58888 3 2PX 0.00000 0.00000 0.88530 4 2PY 0.00000 0.00000 0.00000 0.88530 5 2PZ -0.03204 0.06567 0.00000 0.00000 0.65278 6 3S -0.18052 0.50645 0.00000 0.00000 0.18198 7 3PX 0.00000 0.00000 0.55335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55335 0.00000 9 3PZ -0.02315 0.05467 0.00000 0.00000 0.33582 10 4S -0.02723 0.05544 0.00000 0.00000 0.07997 11 4PX 0.00000 0.00000 0.14790 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.14790 0.00000 13 4PZ -0.00150 0.00101 0.00000 0.00000 0.04075 14 5XX -0.02656 0.01993 0.00000 0.00000 0.00612 15 5YY -0.02656 0.01993 0.00000 0.00000 0.00612 16 5ZZ -0.02700 0.02001 0.00000 0.00000 -0.02197 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.03004 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.03004 0.00000 20 2 H 1S -0.02899 0.07228 0.00000 0.00000 -0.34223 21 2S 0.02126 -0.05108 0.00000 0.00000 -0.17948 22 3PX 0.00000 0.00000 0.02995 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02995 0.00000 24 3PZ -0.00979 0.02288 0.00000 0.00000 -0.03460 6 7 8 9 10 6 3S 0.45999 7 3PX 0.00000 0.34587 8 3PY 0.00000 0.00000 0.34587 9 3PZ 0.11113 0.00000 0.00000 0.17351 10 4S 0.06201 0.00000 0.00000 0.04284 0.01367 11 4PX 0.00000 0.09244 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09244 0.00000 0.00000 13 4PZ 0.00877 0.00000 0.00000 0.02085 0.00474 14 5XX 0.01782 0.00000 0.00000 0.00383 0.00238 15 5YY 0.01782 0.00000 0.00000 0.00383 0.00238 16 5ZZ 0.01242 0.00000 0.00000 -0.01052 -0.00082 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01877 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01877 0.00000 0.00000 20 2 H 1S -0.00597 0.00000 0.00000 -0.17224 -0.03322 21 2S -0.07772 0.00000 0.00000 -0.09352 -0.02468 22 3PX 0.00000 0.01872 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01872 0.00000 0.00000 24 3PZ 0.01245 0.00000 0.00000 -0.01686 -0.00209 11 12 13 14 15 11 4PX 0.02471 12 4PY 0.00000 0.02471 13 4PZ 0.00000 0.00000 0.00256 14 5XX 0.00000 0.00000 0.00029 0.00088 15 5YY 0.00000 0.00000 0.00029 0.00088 0.00088 16 5ZZ 0.00000 0.00000 -0.00148 0.00072 0.00072 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00502 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00502 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.02193 0.00039 0.00039 21 2S 0.00000 0.00000 -0.01103 -0.00278 -0.00278 22 3PX 0.00500 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00500 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00230 0.00057 0.00057 16 17 18 19 20 16 5ZZ 0.00179 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00102 19 5YZ 0.00000 0.00000 0.00000 0.00102 20 2 H 1S 0.01566 0.00000 0.00000 0.00000 0.19900 21 2S 0.00478 0.00000 0.00000 0.00000 0.08804 22 3PX 0.00000 0.00000 -0.00102 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00102 0.00000 24 3PZ 0.00219 0.00000 0.00000 0.00000 0.02298 21 22 23 24 21 2S 0.05122 22 3PX 0.00000 0.00101 23 3PY 0.00000 0.00000 0.00101 24 3PZ 0.00802 0.00000 0.00000 0.00303 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08076 2 2S -0.05310 0.58888 3 2PX 0.00000 0.00000 0.88530 4 2PY 0.00000 0.00000 0.00000 0.88530 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65278 6 3S -0.03098 0.38668 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.27641 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.27641 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16775 10 4S -0.00196 0.02212 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.02368 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.02368 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00653 14 5XX -0.00061 0.00892 0.00000 0.00000 0.00000 15 5YY -0.00061 0.00892 0.00000 0.00000 0.00000 16 5ZZ -0.00062 0.00895 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00095 0.01592 0.00000 0.00000 0.08044 21 2S 0.00126 -0.01679 0.00000 0.00000 0.01974 22 3PX 0.00000 0.00000 0.00369 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00369 0.00000 24 3PZ -0.00055 0.00753 0.00000 0.00000 0.01236 6 7 8 9 10 6 3S 0.45999 7 3PX 0.00000 0.34587 8 3PY 0.00000 0.00000 0.34587 9 3PZ 0.00000 0.00000 0.00000 0.17351 10 4S 0.04799 0.00000 0.00000 0.00000 0.01367 11 4PX 0.00000 0.06031 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06031 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.01360 0.00000 14 5XX 0.01263 0.00000 0.00000 0.00000 0.00126 15 5YY 0.01263 0.00000 0.00000 0.00000 0.00126 16 5ZZ 0.00881 0.00000 0.00000 0.00000 -0.00044 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00253 0.00000 0.00000 0.10228 -0.01333 21 2S -0.04915 0.00000 0.00000 0.03854 -0.01963 22 3PX 0.00000 0.00561 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00561 0.00000 0.00000 24 3PZ 0.00391 0.00000 0.00000 0.00334 -0.00022 11 12 13 14 15 11 4PX 0.02471 12 4PY 0.00000 0.02471 13 4PZ 0.00000 0.00000 0.00256 14 5XX 0.00000 0.00000 0.00000 0.00088 15 5YY 0.00000 0.00000 0.00000 0.00029 0.00088 16 5ZZ 0.00000 0.00000 0.00000 0.00024 0.00024 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00878 0.00007 0.00007 21 2S 0.00000 0.00000 0.00605 -0.00114 -0.00114 22 3PX 0.00091 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00091 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00017 0.00010 0.00010 16 17 18 19 20 16 5ZZ 0.00179 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00102 19 5YZ 0.00000 0.00000 0.00000 0.00102 20 2 H 1S 0.00904 0.00000 0.00000 0.00000 0.19900 21 2S 0.00229 0.00000 0.00000 0.00000 0.05796 22 3PX 0.00000 0.00000 0.00043 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00043 0.00000 24 3PZ 0.00084 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.05122 22 3PX 0.00000 0.00101 23 3PY 0.00000 0.00000 0.00101 24 3PZ 0.00000 0.00000 0.00000 0.00303 Gross orbital populations: 1 1 1 F 1S 1.99264 2 2S 0.97802 3 2PX 1.18908 4 2PY 1.18908 5 2PZ 0.93960 6 3S 0.84998 7 3PX 0.68820 8 3PY 0.68820 9 3PZ 0.49903 10 4S 0.05072 11 4PX 0.10961 12 4PY 0.10961 13 4PZ 0.03735 14 5XX 0.02264 15 5YY 0.02264 16 5ZZ 0.03114 17 5XY 0.00000 18 5XZ 0.00145 19 5YZ 0.00145 20 2 H 1S 0.45674 21 2S 0.08921 22 3PX 0.01165 23 3PY 0.01165 24 3PZ 0.03029 Condensed to atoms (all electrons): 1 2 1 F 9.172096 0.228357 2 H 0.228357 0.371190 Mulliken charges: 1 1 F -0.400453 2 H 0.400453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 Electronic spatial extent (au): = 14.3527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9948 Tot= 1.9948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9260 YY= -5.9260 ZZ= -3.7312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7316 YY= -0.7316 ZZ= 1.4632 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9925 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2337 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2337 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.4067 YYYY= -4.4067 ZZZZ= -3.7619 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4689 XXZZ= -1.6071 YYZZ= -1.6071 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.132944173289D+00 E-N=-2.499121277053D+02 KE= 9.966439483350D+01 Symmetry A1 KE= 8.712195334638D+01 Symmetry A2 KE= 8.255043796216D-51 Symmetry B1 KE= 6.271220743559D+00 Symmetry B2 KE= 6.271220743559D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.716805 37.076207 2 O -1.211042 3.703208 3 O -0.557844 2.781562 4 O -0.422317 3.135610 5 O -0.422317 3.135610 6 V 0.040928 1.300595 7 V 0.189942 0.856094 8 V 0.200917 0.763704 9 V 0.200917 0.763704 10 V 0.250327 0.563852 11 V 0.905467 2.980106 12 V 1.432260 4.538069 13 V 1.432260 4.538069 14 V 1.476807 3.680967 15 V 1.605638 2.809988 16 V 1.605638 2.809988 17 V 1.608282 3.162476 18 V 1.835909 2.800000 19 V 1.835909 2.800000 20 V 2.527956 4.265210 21 V 2.689101 3.628796 22 V 2.689101 3.628796 23 V 3.611882 6.108528 24 V 4.355957 11.821119 Total kinetic energy from orbitals= 9.966439483350D+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: mfc16-HF-optimisation Storage needed: 1944 in NPA, 2563 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99997 -24.54338 2 F 1 S Val( 2S) 1.91561 -1.25983 3 F 1 S Ryd( 4S) 0.00049 1.53785 4 F 1 S Ryd( 3S) 0.00000 0.59900 5 F 1 S Ryd( 5S) 0.00000 4.17444 6 F 1 px Val( 2p) 1.99728 -0.41971 7 F 1 px Ryd( 4p) 0.00019 0.91898 8 F 1 px Ryd( 3p) 0.00000 0.76212 9 F 1 py Val( 2p) 1.99728 -0.41971 10 F 1 py Ryd( 4p) 0.00019 0.91898 11 F 1 py Ryd( 3p) 0.00000 0.76212 12 F 1 pz Val( 2p) 1.66411 -0.40896 13 F 1 pz Ryd( 3p) 0.00097 0.94043 14 F 1 pz Ryd( 4p) 0.00000 0.95837 15 F 1 dxy Ryd( 3d) 0.00000 1.83591 16 F 1 dxz Ryd( 3d) 0.00148 1.98916 17 F 1 dyz Ryd( 3d) 0.00148 1.98916 18 F 1 dx2y2 Ryd( 3d) 0.00000 1.83591 19 F 1 dz2 Ryd( 3d) 0.00222 2.70684 20 H 2 S Val( 1S) 0.41548 0.17656 21 H 2 S Ryd( 2S) 0.00003 0.46642 22 H 2 px Ryd( 2p) 0.00105 2.25505 23 H 2 py Ryd( 2p) 0.00105 2.25505 24 H 2 pz Ryd( 2p) 0.00112 3.13409 WARNING: Population inversion found on atom F 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.58128 1.99997 7.57429 0.00702 9.58128 H 2 0.58128 0.00000 0.41548 0.00325 0.41872 ======================================================================= * Total * 0.00000 1.99997 7.98976 0.01026 10.00000 Natural Population -------------------------------------------------------- Core 1.99997 ( 99.9987% of 2) Valence 7.98976 ( 99.8720% of 8) Natural Minimal Basis 9.98974 ( 99.8974% of 10) Natural Rydberg Basis 0.01026 ( 0.1026% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.92)2p( 5.66)3d( 0.01) H 2 1S( 0.42) 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 9.99781 0.00219 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99997 ( 99.999% of 2) Valence Lewis 7.99783 ( 99.973% of 8) ================== ============================ Total Lewis 9.99781 ( 99.978% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00219 ( 0.022% of 10) ================== ============================ Total non-Lewis 0.00219 ( 0.022% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - H 2 ( 79.17%) 0.8898* F 1 s( 20.21%)p 3.94( 79.66%)d 0.01( 0.13%) 0.0000 -0.4493 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8922 -0.0240 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0364 ( 20.83%) 0.4564* H 2 s( 99.75%)p 0.00( 0.25%) -0.9987 0.0000 0.0000 0.0000 -0.0504 2. (1.99997) 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 0.0000 0.0000 0.0000 0.0000 3. (1.99993) LP ( 1) F 1 s( 79.81%)p 0.25( 20.19%)d 0.00( 0.01%) 0.0000 0.8933 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4493 -0.0054 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0075 4. (1.99895) LP ( 2) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0097 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0000 0.0000 0.0000 5. (1.99895) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0097 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0000 0.0000 6. (0.00000) RY*( 1) F 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) F 1 s(100.00%) 8. (0.00000) RY*( 3) F 1 s(100.00%) 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( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 9) F 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(11) F 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 17. (0.00000) RY*(12) F 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 18. (0.00000) RY*(13) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) F 1 s( 0.01%)p 1.00( 0.13%)d99.99( 99.86%) 20. (0.00105) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00105) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00008) RY*( 3) H 2 s( 27.38%)p 2.65( 72.62%) 23. (0.00001) RY*( 4) H 2 s( 72.87%)p 0.37( 27.13%) 24. (0.00000) BD*( 1) F 1 - H 2 ( 20.83%) 0.4564* F 1 s( 20.21%)p 3.94( 79.66%)d 0.01( 0.13%) ( 79.17%) -0.8898* H 2 s( 99.75%)p 0.00( 0.25%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 3) 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 4. LP ( 2) F 1 / 20. RY*( 1) H 2 1.76 2.68 0.061 5. LP ( 3) F 1 / 21. RY*( 2) H 2 1.76 2.68 0.061 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 -0.86267 2. CR ( 1) F 1 1.99997 -24.54335 3. LP ( 1) F 1 1.99993 -1.07927 4. LP ( 2) F 1 1.99895 -0.42091 20(v) 5. LP ( 3) F 1 1.99895 -0.42091 21(v) 6. RY*( 1) F 1 0.00000 1.53751 7. RY*( 2) F 1 0.00000 0.59900 8. RY*( 3) F 1 0.00000 4.17444 9. RY*( 4) F 1 0.00000 0.91904 10. RY*( 5) F 1 0.00000 0.76212 11. RY*( 6) F 1 0.00000 0.91904 12. RY*( 7) F 1 0.00000 0.76212 13. RY*( 8) F 1 0.00000 0.94006 14. RY*( 9) F 1 0.00000 0.95844 15. RY*( 10) F 1 0.00000 1.83591 16. RY*( 11) F 1 0.00000 1.99031 17. RY*( 12) F 1 0.00000 1.99031 18. RY*( 13) F 1 0.00000 1.83591 19. RY*( 14) F 1 0.00000 2.70045 20. RY*( 1) H 2 0.00105 2.25505 21. RY*( 2) H 2 0.00105 2.25505 22. RY*( 3) H 2 0.00008 2.47749 23. RY*( 4) H 2 0.00001 1.09757 24. BD*( 1) F 1 - H 2 0.00000 0.48219 ------------------------------- Total Lewis 9.99781 ( 99.9781%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00219 ( 0.0219%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31+G(d,p)|F1H1|MFC16|17-M ar-2017|0||# opt freq b3lyp/6-31+g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||mfc16-HF-optimisation||0,1|F,0.,0.,0.11192 42817|H,0.,0.,-0.8159242817||Version=EM64W-G09RevD.01|State=1-SG|HF=-1 00.4513699|RMSD=5.589e-009|RMSF=1.273e-005|Dipole=0.,0.,-0.7848048|Qua drupole=-0.5439293,-0.5439293,1.0878585,0.,0.,0.|PG=C*V [C*(H1F1)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:42:48 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre q ---------------------------------------------------------------------- 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=111,11=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: "\\icnas2.cc.ic.ac.uk\mfc16\Computational Lab\GaussianMarch2017\mfc16-HF-optimisation.chk" --------------------- mfc16-HF-optimisation --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,0.,0.,0.1119242817 H,0,0.,0.,-0.8159242817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9278 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 0.111924 2 1 0 0.000000 0.000000 -0.815924 --------------------------------------------------------------------- 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 0.092785 2 1 0 0.000000 0.000000 -0.835064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 613.3748604 613.3748604 Standard basis: 6-31+G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 24 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1329441733 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= 24 RedAO= T EigKep= 1.44D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mfc16\Computational Lab\GaussianMarch2017\mfc16-HF-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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=929190. 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) = -100.451369897 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0079 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 24 NOA= 5 NOB= 5 NVA= 19 NVB= 19 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=906258. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.06D-15 1.11D-08 XBig12= 2.04D+00 1.20D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.06D-15 1.11D-08 XBig12= 3.48D-01 2.70D-01. 6 vectors produced by pass 2 Test12= 1.06D-15 1.11D-08 XBig12= 2.11D-03 2.21D-02. 6 vectors produced by pass 3 Test12= 1.06D-15 1.11D-08 XBig12= 3.30D-06 1.12D-03. 6 vectors produced by pass 4 Test12= 1.06D-15 1.11D-08 XBig12= 5.05D-09 2.80D-05. 3 vectors produced by pass 5 Test12= 1.06D-15 1.11D-08 XBig12= 4.61D-12 7.50D-07. 1 vectors produced by pass 6 Test12= 1.06D-15 1.11D-08 XBig12= 1.65D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 34 with 6 vectors. Isotropic polarizability for W= 0.000000 3.90 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) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.71681 -1.21104 -0.55784 -0.42232 -0.42232 Alpha virt. eigenvalues -- 0.04093 0.18994 0.20092 0.20092 0.25033 Alpha virt. eigenvalues -- 0.90547 1.43226 1.43226 1.47681 1.60564 Alpha virt. eigenvalues -- 1.60564 1.60828 1.83591 1.83591 2.52796 Alpha virt. eigenvalues -- 2.68910 2.68910 3.61188 4.35596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.71681 -1.21104 -0.55784 -0.42232 -0.42232 1 1 F 1S 0.99277 -0.22469 -0.06567 0.00000 0.00000 2 2S 0.01841 0.52160 0.14845 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.66532 4 2PY 0.00000 0.00000 0.00000 0.66532 0.00000 5 2PZ -0.00091 -0.09724 0.56297 0.00000 0.00000 6 3S 0.01921 0.41823 0.23390 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.41586 8 3PY 0.00000 0.00000 0.00000 0.41586 0.00000 9 3PZ 0.00071 -0.03099 0.29291 0.00000 0.00000 10 4S -0.00154 0.03144 0.07646 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.11115 12 4PY 0.00000 0.00000 0.00000 0.11115 0.00000 13 4PZ -0.00047 -0.00888 0.03466 0.00000 0.00000 14 5XX -0.00897 0.01704 0.00837 0.00000 0.00000 15 5YY -0.00897 0.01704 0.00837 0.00000 0.00000 16 5ZZ -0.00921 0.02389 -0.01540 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.02257 19 5YZ 0.00000 0.00000 0.00000 -0.02257 0.00000 20 2 H 1S 0.00059 0.14848 -0.27831 0.00000 0.00000 21 2S -0.00065 -0.00341 -0.16000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02251 23 3PY 0.00000 0.00000 0.00000 0.02251 0.00000 24 3PZ -0.00001 0.02925 -0.02568 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.04093 0.18994 0.20092 0.20092 0.25033 1 1 F 1S -0.09727 0.06531 0.00000 0.00000 0.00204 2 2S 0.01390 0.02908 0.00000 0.00000 -0.06757 3 2PX 0.00000 0.00000 0.00000 -0.26049 0.00000 4 2PY 0.00000 0.00000 -0.26049 0.00000 0.00000 5 2PZ -0.28305 -0.23684 0.00000 0.00000 0.09586 6 3S 1.12068 -0.80443 0.00000 0.00000 0.10573 7 3PX 0.00000 0.00000 0.00000 -0.42572 0.00000 8 3PY 0.00000 0.00000 -0.42572 0.00000 0.00000 9 3PZ -0.33341 -0.42737 0.00000 0.00000 0.13310 10 4S -0.58792 1.47416 0.00000 0.00000 -2.84631 11 4PX 0.00000 0.00000 0.00000 1.18008 0.00000 12 4PY 0.00000 0.00000 1.18008 0.00000 0.00000 13 4PZ 0.11121 0.57945 0.00000 0.00000 2.14081 14 5XX -0.10009 0.08404 0.00000 0.00000 -0.03896 15 5YY -0.10009 0.08404 0.00000 0.00000 -0.03896 16 5ZZ -0.09652 0.10853 0.00000 0.00000 -0.00187 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00482 0.00000 19 5YZ 0.00000 0.00000 0.00482 0.00000 0.00000 20 2 H 1S -0.17040 -0.07410 0.00000 0.00000 0.19193 21 2S -0.82350 -0.69974 0.00000 0.00000 3.32749 22 3PX 0.00000 0.00000 0.00000 0.01279 0.00000 23 3PY 0.00000 0.00000 0.01279 0.00000 0.00000 24 3PZ 0.01932 -0.01294 0.00000 0.00000 -0.00376 11 12 13 14 15 V V V V V Eigenvalues -- 0.90547 1.43226 1.43226 1.47681 1.60564 1 1 F 1S -0.00650 0.00000 0.00000 0.00449 0.00000 2 2S 0.48101 0.00000 0.00000 -0.20757 0.00000 3 2PX 0.00000 0.00000 -0.89278 0.00000 0.00000 4 2PY 0.00000 -0.89278 0.00000 0.00000 -0.33519 5 2PZ -0.46736 0.00000 0.00000 -0.72587 0.00000 6 3S -0.98490 0.00000 0.00000 0.21956 0.00000 7 3PX 0.00000 0.00000 1.26652 0.00000 0.00000 8 3PY 0.00000 1.26652 0.00000 0.00000 0.67014 9 3PZ 0.48464 0.00000 0.00000 1.59428 0.00000 10 4S -1.69203 0.00000 0.00000 0.36603 0.00000 11 4PX 0.00000 0.00000 -0.62750 0.00000 0.00000 12 4PY 0.00000 -0.62750 0.00000 0.00000 -0.24592 13 4PZ 1.00724 0.00000 0.00000 -0.93255 0.00000 14 5XX 0.25697 0.00000 0.00000 -0.21507 0.00000 15 5YY 0.25697 0.00000 0.00000 -0.21507 0.00000 16 5ZZ -0.16130 0.00000 0.00000 0.11414 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.22603 0.00000 0.00000 19 5YZ 0.00000 -0.22603 0.00000 0.00000 0.67504 20 2 H 1S -0.90879 0.00000 0.00000 0.72804 0.00000 21 2S 3.07176 0.00000 0.00000 -0.73520 0.00000 22 3PX 0.00000 0.00000 0.20075 0.00000 0.00000 23 3PY 0.00000 0.20075 0.00000 0.00000 -0.43286 24 3PZ 0.27770 0.00000 0.00000 0.18780 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.60564 1.60828 1.83591 1.83591 2.52796 1 1 F 1S 0.00000 -0.12038 0.00000 0.00000 -0.01658 2 2S 0.00000 -2.26225 0.00000 0.00000 -0.70258 3 2PX -0.33519 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.11207 0.00000 0.00000 0.41824 6 3S 0.00000 4.88606 0.00000 0.00000 1.16146 7 3PX 0.67014 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.03569 0.00000 0.00000 -0.65486 10 4S 0.00000 -1.65291 0.00000 0.00000 -0.74496 11 4PX -0.24592 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.15579 0.00000 0.00000 0.42749 14 5XX 0.00000 -0.70278 0.00000 0.86603 -0.55393 15 5YY 0.00000 -0.70278 0.00000 -0.86603 -0.55393 16 5ZZ 0.00000 -1.11981 0.00000 0.00000 0.57606 17 5XY 0.00000 0.00000 1.00000 0.00000 0.00000 18 5XZ 0.67504 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 -0.26527 0.00000 0.00000 -0.98050 21 2S 0.00000 0.48399 0.00000 0.00000 0.97333 22 3PX -0.43286 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.00465 0.00000 0.00000 0.56512 21 22 23 24 V V V V Eigenvalues -- 2.68910 2.68910 3.61188 4.35596 1 1 F 1S 0.00000 0.00000 -0.22506 -0.65945 2 2S 0.00000 0.00000 -0.66361 -1.91262 3 2PX 0.07679 0.00000 0.00000 0.00000 4 2PY 0.00000 0.07679 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.36021 0.20243 6 3S 0.00000 0.00000 3.58905 7.77009 7 3PX -0.41365 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41365 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.50838 0.56577 10 4S 0.00000 0.00000 -0.14798 -1.30398 11 4PX 0.04964 0.00000 0.00000 0.00000 12 4PY 0.00000 0.04964 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.06394 -0.08228 14 5XX 0.00000 0.00000 -1.27537 -2.53990 15 5YY 0.00000 0.00000 -1.27537 -2.53990 16 5ZZ 0.00000 0.00000 0.69498 -3.22359 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.85957 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.85957 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -1.93521 0.71424 21 2S 0.00000 0.00000 -0.53121 0.14952 22 3PX 1.06926 0.00000 0.00000 0.00000 23 3PY 0.00000 1.06926 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.48363 0.73960 Density Matrix: 1 2 3 4 5 1 1 F 1S 2.08076 2 2S -0.21734 0.58888 3 2PX 0.00000 0.00000 0.88530 4 2PY 0.00000 0.00000 0.00000 0.88530 5 2PZ -0.03204 0.06567 0.00000 0.00000 0.65278 6 3S -0.18052 0.50645 0.00000 0.00000 0.18198 7 3PX 0.00000 0.00000 0.55335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55335 0.00000 9 3PZ -0.02315 0.05467 0.00000 0.00000 0.33582 10 4S -0.02723 0.05544 0.00000 0.00000 0.07997 11 4PX 0.00000 0.00000 0.14790 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.14790 0.00000 13 4PZ -0.00150 0.00101 0.00000 0.00000 0.04075 14 5XX -0.02656 0.01993 0.00000 0.00000 0.00612 15 5YY -0.02656 0.01993 0.00000 0.00000 0.00612 16 5ZZ -0.02700 0.02001 0.00000 0.00000 -0.02197 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.03004 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.03004 0.00000 20 2 H 1S -0.02899 0.07228 0.00000 0.00000 -0.34223 21 2S 0.02126 -0.05108 0.00000 0.00000 -0.17948 22 3PX 0.00000 0.00000 0.02995 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02995 0.00000 24 3PZ -0.00979 0.02288 0.00000 0.00000 -0.03460 6 7 8 9 10 6 3S 0.45999 7 3PX 0.00000 0.34587 8 3PY 0.00000 0.00000 0.34587 9 3PZ 0.11113 0.00000 0.00000 0.17351 10 4S 0.06201 0.00000 0.00000 0.04284 0.01367 11 4PX 0.00000 0.09244 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09244 0.00000 0.00000 13 4PZ 0.00877 0.00000 0.00000 0.02085 0.00474 14 5XX 0.01782 0.00000 0.00000 0.00383 0.00238 15 5YY 0.01782 0.00000 0.00000 0.00383 0.00238 16 5ZZ 0.01242 0.00000 0.00000 -0.01052 -0.00082 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01877 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01877 0.00000 0.00000 20 2 H 1S -0.00597 0.00000 0.00000 -0.17224 -0.03322 21 2S -0.07772 0.00000 0.00000 -0.09352 -0.02468 22 3PX 0.00000 0.01872 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01872 0.00000 0.00000 24 3PZ 0.01245 0.00000 0.00000 -0.01686 -0.00209 11 12 13 14 15 11 4PX 0.02471 12 4PY 0.00000 0.02471 13 4PZ 0.00000 0.00000 0.00256 14 5XX 0.00000 0.00000 0.00029 0.00088 15 5YY 0.00000 0.00000 0.00029 0.00088 0.00088 16 5ZZ 0.00000 0.00000 -0.00148 0.00072 0.00072 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00502 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00502 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.02193 0.00039 0.00039 21 2S 0.00000 0.00000 -0.01103 -0.00278 -0.00278 22 3PX 0.00500 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00500 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00230 0.00057 0.00057 16 17 18 19 20 16 5ZZ 0.00179 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00102 19 5YZ 0.00000 0.00000 0.00000 0.00102 20 2 H 1S 0.01566 0.00000 0.00000 0.00000 0.19900 21 2S 0.00478 0.00000 0.00000 0.00000 0.08804 22 3PX 0.00000 0.00000 -0.00102 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00102 0.00000 24 3PZ 0.00219 0.00000 0.00000 0.00000 0.02298 21 22 23 24 21 2S 0.05122 22 3PX 0.00000 0.00101 23 3PY 0.00000 0.00000 0.00101 24 3PZ 0.00802 0.00000 0.00000 0.00303 Full Mulliken population analysis: 1 2 3 4 5 1 1 F 1S 2.08076 2 2S -0.05310 0.58888 3 2PX 0.00000 0.00000 0.88530 4 2PY 0.00000 0.00000 0.00000 0.88530 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65278 6 3S -0.03098 0.38668 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.27641 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.27641 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16775 10 4S -0.00196 0.02212 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.02368 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.02368 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00653 14 5XX -0.00061 0.00892 0.00000 0.00000 0.00000 15 5YY -0.00061 0.00892 0.00000 0.00000 0.00000 16 5ZZ -0.00062 0.00895 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00095 0.01592 0.00000 0.00000 0.08044 21 2S 0.00126 -0.01679 0.00000 0.00000 0.01974 22 3PX 0.00000 0.00000 0.00369 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00369 0.00000 24 3PZ -0.00055 0.00753 0.00000 0.00000 0.01236 6 7 8 9 10 6 3S 0.45999 7 3PX 0.00000 0.34587 8 3PY 0.00000 0.00000 0.34587 9 3PZ 0.00000 0.00000 0.00000 0.17351 10 4S 0.04799 0.00000 0.00000 0.00000 0.01367 11 4PX 0.00000 0.06031 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06031 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.01360 0.00000 14 5XX 0.01263 0.00000 0.00000 0.00000 0.00126 15 5YY 0.01263 0.00000 0.00000 0.00000 0.00126 16 5ZZ 0.00881 0.00000 0.00000 0.00000 -0.00044 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00253 0.00000 0.00000 0.10228 -0.01333 21 2S -0.04915 0.00000 0.00000 0.03854 -0.01963 22 3PX 0.00000 0.00561 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00561 0.00000 0.00000 24 3PZ 0.00391 0.00000 0.00000 0.00334 -0.00022 11 12 13 14 15 11 4PX 0.02471 12 4PY 0.00000 0.02471 13 4PZ 0.00000 0.00000 0.00256 14 5XX 0.00000 0.00000 0.00000 0.00088 15 5YY 0.00000 0.00000 0.00000 0.00029 0.00088 16 5ZZ 0.00000 0.00000 0.00000 0.00024 0.00024 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00878 0.00007 0.00007 21 2S 0.00000 0.00000 0.00605 -0.00114 -0.00114 22 3PX 0.00091 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00091 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00017 0.00010 0.00010 16 17 18 19 20 16 5ZZ 0.00179 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00102 19 5YZ 0.00000 0.00000 0.00000 0.00102 20 2 H 1S 0.00904 0.00000 0.00000 0.00000 0.19900 21 2S 0.00229 0.00000 0.00000 0.00000 0.05796 22 3PX 0.00000 0.00000 0.00043 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00043 0.00000 24 3PZ 0.00084 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.05122 22 3PX 0.00000 0.00101 23 3PY 0.00000 0.00000 0.00101 24 3PZ 0.00000 0.00000 0.00000 0.00303 Gross orbital populations: 1 1 1 F 1S 1.99264 2 2S 0.97802 3 2PX 1.18908 4 2PY 1.18908 5 2PZ 0.93960 6 3S 0.84998 7 3PX 0.68820 8 3PY 0.68820 9 3PZ 0.49903 10 4S 0.05072 11 4PX 0.10961 12 4PY 0.10961 13 4PZ 0.03735 14 5XX 0.02264 15 5YY 0.02264 16 5ZZ 0.03114 17 5XY 0.00000 18 5XZ 0.00145 19 5YZ 0.00145 20 2 H 1S 0.45674 21 2S 0.08921 22 3PX 0.01165 23 3PY 0.01165 24 3PZ 0.03029 Condensed to atoms (all electrons): 1 2 1 F 9.172096 0.228357 2 H 0.228357 0.371190 Mulliken charges: 1 1 F -0.400453 2 H 0.400453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 APT charges: 1 1 F -0.410297 2 H 0.410297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 Electronic spatial extent (au): = 14.3527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9948 Tot= 1.9948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9260 YY= -5.9260 ZZ= -3.7312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7316 YY= -0.7316 ZZ= 1.4632 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9925 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2337 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2337 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.4067 YYYY= -4.4067 ZZZZ= -3.7619 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4689 XXZZ= -1.6071 YYZZ= -1.6071 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.132944173289D+00 E-N=-2.499121281740D+02 KE= 9.966439506624D+01 Symmetry A1 KE= 8.712195342451D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 6.271220820865D+00 Symmetry B2 KE= 6.271220820864D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.716805 37.076207 2 O -1.211042 3.703208 3 O -0.557844 2.781562 4 O -0.422317 3.135610 5 O -0.422317 3.135610 6 V 0.040928 1.300595 7 V 0.189942 0.856094 8 V 0.200917 0.763704 9 V 0.200917 0.763704 10 V 0.250327 0.563852 11 V 0.905467 2.980106 12 V 1.432260 4.538069 13 V 1.432260 4.538069 14 V 1.476807 3.680967 15 V 1.605638 2.809988 16 V 1.605638 2.809988 17 V 1.608282 3.162476 18 V 1.835909 2.800000 19 V 1.835909 2.800000 20 V 2.527956 4.265210 21 V 2.689101 3.628796 22 V 2.689101 3.628796 23 V 3.611882 6.108528 24 V 4.355957 11.821119 Total kinetic energy from orbitals= 9.966439506624D+01 Exact polarizability: 3.296 0.000 3.296 0.000 0.000 5.104 Approx polarizability: 3.448 0.000 3.448 0.000 0.000 6.296 ******************************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: mfc16-HF-optimisation Storage needed: 1944 in NPA, 2563 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99997 -24.54338 2 F 1 S Val( 2S) 1.91561 -1.25983 3 F 1 S Ryd( 4S) 0.00049 1.53785 4 F 1 S Ryd( 3S) 0.00000 0.59900 5 F 1 S Ryd( 5S) 0.00000 4.17444 6 F 1 px Val( 2p) 1.99728 -0.41971 7 F 1 px Ryd( 4p) 0.00019 0.91898 8 F 1 px Ryd( 3p) 0.00000 0.76212 9 F 1 py Val( 2p) 1.99728 -0.41971 10 F 1 py Ryd( 4p) 0.00019 0.91898 11 F 1 py Ryd( 3p) 0.00000 0.76212 12 F 1 pz Val( 2p) 1.66411 -0.40896 13 F 1 pz Ryd( 3p) 0.00097 0.94043 14 F 1 pz Ryd( 4p) 0.00000 0.95837 15 F 1 dxy Ryd( 3d) 0.00000 1.83591 16 F 1 dxz Ryd( 3d) 0.00148 1.98916 17 F 1 dyz Ryd( 3d) 0.00148 1.98916 18 F 1 dx2y2 Ryd( 3d) 0.00000 1.83591 19 F 1 dz2 Ryd( 3d) 0.00222 2.70684 20 H 2 S Val( 1S) 0.41548 0.17656 21 H 2 S Ryd( 2S) 0.00003 0.46642 22 H 2 px Ryd( 2p) 0.00105 2.25505 23 H 2 py Ryd( 2p) 0.00105 2.25505 24 H 2 pz Ryd( 2p) 0.00112 3.13409 WARNING: Population inversion found on atom F 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.58128 1.99997 7.57429 0.00702 9.58128 H 2 0.58128 0.00000 0.41548 0.00325 0.41872 ======================================================================= * Total * 0.00000 1.99997 7.98976 0.01026 10.00000 Natural Population -------------------------------------------------------- Core 1.99997 ( 99.9987% of 2) Valence 7.98976 ( 99.8720% of 8) Natural Minimal Basis 9.98974 ( 99.8974% of 10) Natural Rydberg Basis 0.01026 ( 0.1026% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.92)2p( 5.66)3d( 0.01) H 2 1S( 0.42) 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 9.99781 0.00219 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99997 ( 99.999% of 2) Valence Lewis 7.99783 ( 99.973% of 8) ================== ============================ Total Lewis 9.99781 ( 99.978% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00219 ( 0.022% of 10) ================== ============================ Total non-Lewis 0.00219 ( 0.022% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 - H 2 ( 79.17%) 0.8898* F 1 s( 20.21%)p 3.94( 79.66%)d 0.01( 0.13%) 0.0000 -0.4493 -0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8922 -0.0240 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0364 ( 20.83%) 0.4564* H 2 s( 99.75%)p 0.00( 0.25%) -0.9987 0.0000 0.0000 0.0000 -0.0504 2. (1.99997) 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 0.0000 0.0000 0.0000 0.0000 3. (1.99993) LP ( 1) F 1 s( 79.81%)p 0.25( 20.19%)d 0.00( 0.01%) 0.0000 0.8933 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4493 -0.0054 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0075 4. (1.99895) LP ( 2) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0097 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0000 0.0000 0.0000 5. (1.99895) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0097 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0000 0.0000 6. (0.00000) RY*( 1) F 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) F 1 s(100.00%) 8. (0.00000) RY*( 3) F 1 s(100.00%) 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( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) F 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 9) F 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(11) F 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 17. (0.00000) RY*(12) F 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 18. (0.00000) RY*(13) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) F 1 s( 0.01%)p 1.00( 0.13%)d99.99( 99.86%) 20. (0.00105) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00105) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00008) RY*( 3) H 2 s( 27.38%)p 2.65( 72.62%) 23. (0.00001) RY*( 4) H 2 s( 72.87%)p 0.37( 27.13%) 24. (0.00000) BD*( 1) F 1 - H 2 ( 20.83%) 0.4564* F 1 s( 20.21%)p 3.94( 79.66%)d 0.01( 0.13%) ( 79.17%) -0.8898* H 2 s( 99.75%)p 0.00( 0.25%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 3) 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 4. LP ( 2) F 1 / 20. RY*( 1) H 2 1.76 2.68 0.061 5. LP ( 3) F 1 / 21. RY*( 2) H 2 1.76 2.68 0.061 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 -0.86267 2. CR ( 1) F 1 1.99997 -24.54335 3. LP ( 1) F 1 1.99993 -1.07927 4. LP ( 2) F 1 1.99895 -0.42091 20(v) 5. LP ( 3) F 1 1.99895 -0.42091 21(v) 6. RY*( 1) F 1 0.00000 1.53751 7. RY*( 2) F 1 0.00000 0.59900 8. RY*( 3) F 1 0.00000 4.17444 9. RY*( 4) F 1 0.00000 0.91904 10. RY*( 5) F 1 0.00000 0.76212 11. RY*( 6) F 1 0.00000 0.91904 12. RY*( 7) F 1 0.00000 0.76212 13. RY*( 8) F 1 0.00000 0.94006 14. RY*( 9) F 1 0.00000 0.95844 15. RY*( 10) F 1 0.00000 1.83591 16. RY*( 11) F 1 0.00000 1.99031 17. RY*( 12) F 1 0.00000 1.99031 18. RY*( 13) F 1 0.00000 1.83591 19. RY*( 14) F 1 0.00000 2.70045 20. RY*( 1) H 2 0.00105 2.25505 21. RY*( 2) H 2 0.00105 2.25505 22. RY*( 3) H 2 0.00008 2.47749 23. RY*( 4) H 2 0.00001 1.09758 24. BD*( 1) F 1 - H 2 0.00000 0.48219 ------------------------------- Total Lewis 9.99781 ( 99.9781%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00219 ( 0.0219%) ------------------------------- 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 --- -0.0015 -0.0012 -0.0012 20.2786 20.2786 4069.7683 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1865127 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 -- 4069.7683 Red. masses -- 1.0583 Frc consts -- 10.3277 IR Inten -- 114.7928 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 2.94231 2.94231 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) 29.43732 Rotational constant (GHZ): 613.374860 Zero-point vibrational energy 24342.6 (Joules/Mol) 5.81803 (Kcal/Mol) Vibrational temperatures: 5855.48 (Kelvin) Zero-point correction= 0.009272 (Hartree/Particle) Thermal correction to Energy= 0.011632 Thermal correction to Enthalpy= 0.012576 Thermal correction to Gibbs Free Energy= -0.007146 Sum of electronic and zero-point Energies= -100.442098 Sum of electronic and thermal Energies= -100.439738 Sum of electronic and thermal Enthalpies= -100.438794 Sum of electronic and thermal Free Energies= -100.458516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.299 4.968 41.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.922 Rotational 0.592 1.987 6.588 Vibrational 5.818 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.193688D+04 3.287102 7.568833 Total V=0 0.356238D+08 7.551740 17.388523 Vib (Bot) 0.543704D-04 -4.264637 -9.819691 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 0.101283D+02 1.005537 2.315334 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.000000000 -0.000022043 2 1 0.000000000 0.000000000 0.000022043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022043 RMS 0.000012727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022043 RMS 0.000022043 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 0.59988 ITU= 0 Eigenvalues --- 0.59988 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002598 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 1.75338 -0.00002 0.00000 -0.00004 -0.00004 1.75334 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-4.050031D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31+G(d,p)|F1H1|MFC16|17-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 +G(d,p) Freq||mfc16-HF-optimisation||0,1|F,0.,0.,0.1119242817|H,0.,0., -0.8159242817||Version=EM64W-G09RevD.01|State=1-SG|HF=-100.4513699|RMS D=1.030e-009|RMSF=1.273e-005|ZeroPoint=0.0092716|Thermal=0.0116321|Dip ole=0.,0.,-0.7848049|DipoleDeriv=-0.4475962,0.,0.,0.,-0.4475962,0.,0., 0.,-0.3356991,0.4475962,0.,0.,0.,0.4475962,0.,0.,0.,0.3356991|Polar=3. 2960829,0.,3.2960829,0.,0.,5.1042311|PG=C*V [C*(H1F1)]|NImag=0||0.0000 1489,0.,0.00001489,0.,0.,0.59988477,-0.00001489,0.,0.,0.00001489,0.,-0 .00001489,0.,0.,0.00001489,0.,0.,-0.59988477,0.,0.,0.59988477||0.,0.,0 .00002204,0.,0.,-0.00002204|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:43:04 2017.