Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2019 ****************************************** %chk=C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\C omputational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_sf4_optf _pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- sf4 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. -0.27519 F -1.59 0. -0.27519 F 1.59 0. -0.27519 F 0. -1.37698 0.51981 F 0. 1.37698 0.51981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.59 estimate D2E/DX2 ! ! R2 R(1,3) 1.59 estimate D2E/DX2 ! ! R3 R(1,4) 1.59 estimate D2E/DX2 ! ! R4 R(1,5) 1.59 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A6 L(2,1,3,4,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) 90.0 estimate D2E/DX2 ! ! D2 D(3,1,5,4) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.275192 2 9 0 -1.590000 0.000000 -0.275192 3 9 0 1.590000 0.000000 -0.275192 4 9 0 0.000000 -1.376980 0.519808 5 9 0 0.000000 1.376980 0.519808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.590000 0.000000 3 F 1.590000 3.180000 0.000000 4 F 1.590000 2.248600 2.248600 0.000000 5 F 1.590000 2.248600 2.248600 2.753961 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.275192 2 9 0 0.000000 1.590000 0.275192 3 9 0 0.000000 -1.590000 0.275192 4 9 0 1.376980 0.000000 -0.519808 5 9 0 -1.376980 0.000000 -0.519808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7686364 4.5275532 3.0063380 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 296.9942082343 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 5.19D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. 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) = -797.431470215 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.17553 -24.77707 -24.77706 -24.71344 -24.71344 Alpha occ. eigenvalues -- -8.19755 -6.16256 -6.16234 -6.15380 -1.33006 Alpha occ. eigenvalues -- -1.27071 -1.22674 -1.20401 -0.78303 -0.62701 Alpha occ. eigenvalues -- -0.60695 -0.57774 -0.52451 -0.49878 -0.48919 Alpha occ. eigenvalues -- -0.48494 -0.44370 -0.43203 -0.42839 -0.41059 Alpha occ. eigenvalues -- -0.29722 Alpha virt. eigenvalues -- -0.06177 -0.00843 0.13236 0.23302 0.30020 Alpha virt. eigenvalues -- 0.30987 0.32629 0.55437 0.58124 0.65011 Alpha virt. eigenvalues -- 0.77343 0.91810 1.08284 1.08966 1.11229 Alpha virt. eigenvalues -- 1.12845 1.14580 1.16195 1.19449 1.20637 Alpha virt. eigenvalues -- 1.30038 1.30804 1.34272 1.39045 1.44023 Alpha virt. eigenvalues -- 1.44677 1.68981 1.70229 1.72417 1.73462 Alpha virt. eigenvalues -- 1.77634 1.79618 1.79945 1.80946 1.86158 Alpha virt. eigenvalues -- 1.86597 1.89072 1.93676 1.98778 1.99572 Alpha virt. eigenvalues -- 2.02464 2.06956 2.07773 2.10799 2.46396 Alpha virt. eigenvalues -- 2.56205 2.70764 2.93157 3.81500 3.88243 Alpha virt. eigenvalues -- 4.12754 4.41477 4.63025 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -89.17553 -24.77707 -24.77706 -24.71344 -24.71344 1 1 S 1S 0.99613 0.00000 0.00001 0.00000 0.00000 2 2S 0.01485 0.00000 0.00001 -0.00002 0.00000 3 2PX 0.00000 -0.00019 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00015 5 2PZ -0.00016 0.00000 0.00008 0.00000 0.00000 6 3S -0.02407 0.00000 -0.00030 -0.00069 0.00000 7 3PX 0.00000 0.00073 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00043 9 3PZ 0.00010 0.00000 -0.00029 -0.00001 0.00000 10 4S 0.00226 0.00000 -0.00192 -0.00093 0.00000 11 4PX 0.00000 -0.00075 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00190 13 4PZ 0.00013 0.00000 0.00079 0.00011 0.00000 14 5XX 0.00856 0.00000 0.00078 0.00017 0.00000 15 5YY 0.00861 0.00000 0.00013 0.00140 0.00000 16 5ZZ 0.00860 0.00000 0.00040 0.00018 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00053 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 20 2 F 1S 0.00002 0.00000 -0.00003 0.70216 0.70202 21 2S 0.00012 0.00000 -0.00016 0.01400 0.01319 22 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 23 2PY 0.00001 0.00000 0.00000 -0.00041 -0.00036 24 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00006 25 3S -0.00005 0.00000 0.00079 0.01050 0.01315 26 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 27 3PY -0.00015 0.00000 -0.00006 0.00032 -0.00013 28 3PZ -0.00002 0.00000 0.00000 0.00000 0.00002 29 4XX 0.00011 0.00000 -0.00022 -0.00561 -0.00622 30 4YY -0.00013 0.00000 -0.00017 -0.00601 -0.00633 31 4ZZ 0.00012 0.00000 -0.00013 -0.00561 -0.00622 32 4XY 0.00000 0.00013 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 34 4YZ 0.00001 0.00000 -0.00006 0.00000 -0.00001 35 3 F 1S 0.00002 0.00000 -0.00003 0.70216 -0.70202 36 2S 0.00012 0.00000 -0.00016 0.01400 -0.01319 37 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 38 2PY -0.00001 0.00000 0.00000 0.00041 -0.00036 39 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00006 40 3S -0.00005 0.00000 0.00079 0.01050 -0.01315 41 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 42 3PY 0.00015 0.00000 0.00006 -0.00032 -0.00013 43 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00002 44 4XX 0.00011 0.00000 -0.00022 -0.00561 0.00622 45 4YY -0.00013 0.00000 -0.00017 -0.00601 0.00633 46 4ZZ 0.00012 0.00000 -0.00013 -0.00561 0.00622 47 4XY 0.00000 -0.00013 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 49 4YZ -0.00001 0.00000 0.00006 0.00000 -0.00001 50 4 F 1S 0.00000 0.70214 0.70210 -0.00004 0.00000 51 2S 0.00002 0.01382 0.01356 -0.00006 0.00000 52 2PX 0.00003 -0.00044 -0.00040 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ -0.00001 0.00018 0.00023 0.00001 0.00000 55 3S 0.00025 0.01093 0.01184 0.00042 0.00000 56 3PX -0.00021 0.00029 -0.00006 -0.00002 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 58 3PZ 0.00007 -0.00006 -0.00013 -0.00002 0.00000 59 4XX -0.00011 -0.00597 -0.00601 -0.00009 0.00000 60 4YY 0.00003 -0.00574 -0.00589 -0.00019 0.00000 61 4ZZ -0.00002 -0.00579 -0.00597 -0.00006 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00012 63 4XZ 0.00011 0.00013 0.00012 0.00004 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 65 5 F 1S 0.00000 -0.70214 0.70210 -0.00004 0.00000 66 2S 0.00002 -0.01382 0.01356 -0.00006 0.00000 67 2PX -0.00003 -0.00044 0.00040 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00001 -0.00018 0.00023 0.00001 0.00000 70 3S 0.00025 -0.01093 0.01184 0.00042 0.00000 71 3PX 0.00021 0.00029 0.00006 0.00002 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 73 3PZ 0.00007 0.00006 -0.00013 -0.00002 0.00000 74 4XX -0.00011 0.00597 -0.00601 -0.00009 0.00000 75 4YY 0.00003 0.00574 -0.00589 -0.00019 0.00000 76 4ZZ -0.00002 0.00579 -0.00597 -0.00006 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 78 4XZ -0.00011 0.00013 -0.00012 -0.00004 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -8.19755 -6.16256 -6.16234 -6.15380 -1.33006 1 1 S 1S -0.27993 0.00000 0.00000 -0.00684 0.03405 2 2S 1.02280 0.00000 0.00000 0.02569 -0.15299 3 2PX 0.00000 0.99074 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.99076 0.00000 0.00000 5 2PZ -0.02322 0.00000 0.00000 0.99141 0.03697 6 3S 0.06850 0.00000 0.00000 -0.00379 0.29646 7 3PX 0.00000 0.03259 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03259 0.00000 0.00000 9 3PZ -0.00341 0.00000 0.00000 0.02804 -0.07626 10 4S -0.00931 0.00000 0.00000 -0.00206 0.00868 11 4PX 0.00000 -0.00507 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00323 0.00000 0.00000 13 4PZ -0.00004 0.00000 0.00000 -0.00562 0.00902 14 5XX -0.01327 0.00000 0.00000 0.00117 0.00699 15 5YY -0.01258 0.00000 0.00000 0.00368 0.00177 16 5ZZ -0.01525 0.00000 0.00000 -0.00126 -0.01736 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00488 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00220 0.00000 0.00000 20 2 F 1S -0.00004 0.00000 0.00015 -0.00001 -0.07149 21 2S 0.00031 0.00000 0.00200 0.00007 0.16073 22 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 23 2PY -0.00018 0.00000 -0.00046 -0.00005 -0.04547 24 2PZ 0.00000 0.00000 -0.00003 0.00003 -0.00596 25 3S -0.00132 0.00000 -0.00734 0.00021 0.13725 26 3PX 0.00000 -0.00053 0.00000 0.00000 0.00000 27 3PY 0.00244 0.00000 0.00449 0.00050 -0.02201 28 3PZ 0.00011 0.00000 0.00013 -0.00037 -0.00362 29 4XX 0.00022 0.00000 0.00134 0.00004 0.00423 30 4YY -0.00078 0.00000 0.00032 -0.00054 0.01358 31 4ZZ 0.00017 0.00000 0.00129 0.00016 0.00401 32 4XY 0.00000 0.00087 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 34 4YZ -0.00013 0.00000 -0.00022 0.00070 0.00087 35 3 F 1S -0.00004 0.00000 -0.00015 -0.00001 -0.07149 36 2S 0.00031 0.00000 -0.00200 0.00007 0.16073 37 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 38 2PY 0.00018 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0.95847 37 2PX 1.15410 38 2PY 0.99076 39 2PZ 1.16155 40 3S 0.93715 41 3PX 0.74938 42 3PY 0.56930 43 3PZ 0.75357 44 4XX 0.01022 45 4YY 0.04212 46 4ZZ 0.00979 47 4XY 0.00386 48 4XZ 0.00030 49 4YZ 0.00468 50 4 F 1S 1.99321 51 2S 0.96835 52 2PX 0.95374 53 2PY 1.20354 54 2PZ 1.12736 55 3S 0.93686 56 3PX 0.58086 57 3PY 0.73661 58 3PZ 0.69462 59 4XX 0.03764 60 4YY 0.00906 61 4ZZ 0.01731 62 4XY 0.00333 63 4XZ 0.00513 64 4YZ 0.00108 65 5 F 1S 1.99321 66 2S 0.96835 67 2PX 0.95374 68 2PY 1.20354 69 2PZ 1.12736 70 3S 0.93686 71 3PX 0.58086 72 3PY 0.73661 73 3PZ 0.69462 74 4XX 0.03764 75 4YY 0.00906 76 4ZZ 0.01731 77 4XY 0.00333 78 4XZ 0.00513 79 4YZ 0.00108 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.407650 0.045510 0.045510 0.143603 0.143603 2 F 0.045510 9.333890 0.002242 -0.021648 -0.021648 3 F 0.045510 0.002242 9.333890 -0.021648 -0.021648 4 F 0.143603 -0.021648 -0.021648 9.172035 -0.003624 5 F 0.143603 -0.021648 -0.021648 -0.003624 9.172035 Mulliken charges: 1 1 S 1.214124 2 F -0.338345 3 F -0.338345 4 F -0.268717 5 F -0.268717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.214124 2 F -0.338345 3 F -0.338345 4 F -0.268717 5 F -0.268717 Electronic spatial extent (au): = 382.8306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1228 Tot= 0.1228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2500 YY= -34.8598 ZZ= -30.5782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9793 YY= -2.6305 ZZ= 1.6511 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.0317 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1599 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0388 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.9041 YYYY= -174.5764 ZZZZ= -48.3066 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.7338 XXZZ= -28.7339 YYZZ= -35.5709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.969942082343D+02 E-N=-2.490566662259D+03 KE= 7.936667043976D+02 Symmetry A1 KE= 5.093959617816D+02 Symmetry A2 KE= 1.275408819541D+01 Symmetry B1 KE= 1.358409869112D+02 Symmetry B2 KE= 1.356756675094D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.175532 120.982997 2 (B1)--O -24.777066 37.081945 3 (A1)--O -24.777061 37.080844 4 (A1)--O -24.713444 37.081993 5 (B2)--O -24.713443 37.076732 6 (A1)--O -8.197546 18.534336 7 (B1)--O -6.162559 17.510843 8 (B2)--O -6.162345 17.511199 9 (A1)--O -6.153804 17.539358 10 (A1)--O -1.330057 3.320447 11 (B1)--O -1.270714 3.781734 12 (B2)--O -1.226739 3.700846 13 (A1)--O -1.204015 3.988641 14 (A1)--O -0.783034 3.627080 15 (B1)--O -0.627013 3.099120 16 (B2)--O -0.606950 3.069698 17 (A1)--O -0.577740 2.625789 18 (A2)--O -0.524514 2.848436 19 (A1)--O -0.498775 3.240066 20 (B1)--O -0.489190 3.169355 21 (B2)--O -0.484937 3.108931 22 (A1)--O -0.443697 3.219864 23 (B1)--O -0.432027 3.277496 24 (B2)--O -0.428390 3.370427 25 (A2)--O -0.410594 3.528608 26 (A1)--O -0.297216 3.456565 27 (A1)--V -0.061775 4.275929 28 (B1)--V -0.008431 3.211880 29 (B2)--V 0.132357 3.942928 30 (A1)--V 0.233020 1.809875 31 (A1)--V 0.300199 1.837749 32 (B1)--V 0.309871 2.464226 33 (B2)--V 0.326286 2.397680 34 (A2)--V 0.554369 2.968049 35 (B2)--V 0.581237 2.866859 36 (A1)--V 0.650107 2.849211 37 (B1)--V 0.773429 3.020989 38 (A1)--V 0.918101 3.035404 39 (A2)--V 1.082844 4.069627 40 (A1)--V 1.089664 3.904775 41 (B1)--V 1.112293 4.020759 42 (B2)--V 1.128454 4.169094 43 (A1)--V 1.145803 4.105915 44 (B1)--V 1.161952 4.237805 45 (A1)--V 1.194490 4.212957 46 (B2)--V 1.206366 4.079415 47 (A1)--V 1.300382 4.423198 48 (B1)--V 1.308044 4.327711 49 (A2)--V 1.342720 4.385862 50 (B2)--V 1.390451 4.211649 51 (A1)--V 1.440233 3.109900 52 (B1)--V 1.446774 3.210499 53 (A1)--V 1.689812 3.138130 54 (B2)--V 1.702294 2.782882 55 (A2)--V 1.724167 2.773865 56 (B1)--V 1.734618 2.939868 57 (B1)--V 1.776342 2.979502 58 (A2)--V 1.796178 2.847628 59 (A1)--V 1.799449 2.932807 60 (B2)--V 1.809465 2.960260 61 (B1)--V 1.861579 3.024466 62 (B2)--V 1.865967 3.233582 63 (A1)--V 1.890724 3.183749 64 (A1)--V 1.936757 3.380467 65 (B1)--V 1.987784 3.458318 66 (B2)--V 1.995719 3.704808 67 (A2)--V 2.024638 3.448240 68 (B2)--V 2.069565 3.422270 69 (A2)--V 2.077728 3.448601 70 (A1)--V 2.107990 3.723383 71 (A1)--V 2.463957 6.315720 72 (B2)--V 2.562054 6.007230 73 (B1)--V 2.707638 5.622861 74 (A1)--V 2.931574 5.782986 75 (A1)--V 3.815000 10.961591 76 (B1)--V 3.882433 11.309615 77 (A1)--V 4.127543 11.894642 78 (A1)--V 4.414774 12.492472 79 (B2)--V 4.630252 13.135885 Total kinetic energy from orbitals= 7.936667043976D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: sf4 optimisation Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.25800 2 S 1 S Cor( 2S) 1.99996 -11.03464 3 S 1 S Val( 3S) 1.66808 -0.69887 4 S 1 S Ryd( 4S) 0.03214 0.34723 5 S 1 S Ryd( 5S) 0.00004 3.90816 6 S 1 px Cor( 2p) 1.99998 -6.15699 7 S 1 px Val( 3p) 0.52562 -0.20577 8 S 1 px Ryd( 4p) 0.01116 0.35138 9 S 1 py Cor( 2p) 1.99997 -6.15577 10 S 1 py Val( 3p) 0.56263 -0.14986 11 S 1 py Ryd( 4p) 0.00943 0.38768 12 S 1 pz Cor( 2p) 1.99997 -6.15155 13 S 1 pz Val( 3p) 1.10102 -0.29674 14 S 1 pz Ryd( 4p) 0.00766 0.31935 15 S 1 dxy Ryd( 3d) 0.02078 0.66783 16 S 1 dxz Ryd( 3d) 0.01590 0.83044 17 S 1 dyz Ryd( 3d) 0.01780 0.66294 18 S 1 dx2y2 Ryd( 3d) 0.03373 0.93387 19 S 1 dz2 Ryd( 3d) 0.02156 0.73094 20 F 2 S Cor( 1S) 1.99998 -24.52549 21 F 2 S Val( 2S) 1.92907 -1.29568 22 F 2 S Ryd( 3S) 0.00141 1.80466 23 F 2 S Ryd( 4S) 0.00008 3.94655 24 F 2 px Val( 2p) 1.93582 -0.42920 25 F 2 px Ryd( 3p) 0.00018 1.27961 26 F 2 py Val( 2p) 1.71396 -0.45958 27 F 2 py Ryd( 3p) 0.00040 1.67327 28 F 2 pz Val( 2p) 1.94385 -0.42976 29 F 2 pz Ryd( 3p) 0.00016 1.26266 30 F 2 dxy Ryd( 3d) 0.00197 1.91639 31 F 2 dxz Ryd( 3d) 0.00004 1.84055 32 F 2 dyz Ryd( 3d) 0.00199 1.90649 33 F 2 dx2y2 Ryd( 3d) 0.00182 2.22756 34 F 2 dz2 Ryd( 3d) 0.00061 1.97043 35 F 3 S Cor( 1S) 1.99998 -24.52549 36 F 3 S Val( 2S) 1.92907 -1.29568 37 F 3 S Ryd( 3S) 0.00141 1.80466 38 F 3 S Ryd( 4S) 0.00008 3.94655 39 F 3 px Val( 2p) 1.93582 -0.42920 40 F 3 px Ryd( 3p) 0.00018 1.27961 41 F 3 py Val( 2p) 1.71396 -0.45958 42 F 3 py Ryd( 3p) 0.00040 1.67327 43 F 3 pz Val( 2p) 1.94385 -0.42976 44 F 3 pz Ryd( 3p) 0.00016 1.26266 45 F 3 dxy Ryd( 3d) 0.00197 1.91639 46 F 3 dxz Ryd( 3d) 0.00004 1.84055 47 F 3 dyz Ryd( 3d) 0.00199 1.90649 48 F 3 dx2y2 Ryd( 3d) 0.00182 2.22756 49 F 3 dz2 Ryd( 3d) 0.00061 1.97043 50 F 4 S Cor( 1S) 1.99998 -24.58948 51 F 4 S Val( 2S) 1.92702 -1.34801 52 F 4 S Ryd( 3S) 0.00069 1.89200 53 F 4 S Ryd( 4S) 0.00042 2.95753 54 F 4 px Val( 2p) 1.66716 -0.49738 55 F 4 px Ryd( 3p) 0.00024 1.97563 56 F 4 py Val( 2p) 1.96721 -0.47612 57 F 4 py Ryd( 3p) 0.00036 1.27860 58 F 4 pz Val( 2p) 1.88425 -0.48467 59 F 4 pz Ryd( 3p) 0.00024 1.41031 60 F 4 dxy Ryd( 3d) 0.00167 1.84929 61 F 4 dxz Ryd( 3d) 0.00207 2.12697 62 F 4 dyz Ryd( 3d) 0.00047 1.79840 63 F 4 dx2y2 Ryd( 3d) 0.00190 2.04344 64 F 4 dz2 Ryd( 3d) 0.00125 1.84763 65 F 5 S Cor( 1S) 1.99998 -24.58948 66 F 5 S Val( 2S) 1.92702 -1.34801 67 F 5 S Ryd( 3S) 0.00069 1.89200 68 F 5 S Ryd( 4S) 0.00042 2.95753 69 F 5 px Val( 2p) 1.66716 -0.49738 70 F 5 px Ryd( 3p) 0.00024 1.97563 71 F 5 py Val( 2p) 1.96721 -0.47612 72 F 5 py Ryd( 3p) 0.00036 1.27860 73 F 5 pz Val( 2p) 1.88425 -0.48467 74 F 5 pz Ryd( 3p) 0.00024 1.41031 75 F 5 dxy Ryd( 3d) 0.00167 1.84929 76 F 5 dxz Ryd( 3d) 0.00207 2.12697 77 F 5 dyz Ryd( 3d) 0.00047 1.79840 78 F 5 dx2y2 Ryd( 3d) 0.00190 2.04344 79 F 5 dz2 Ryd( 3d) 0.00125 1.84763 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.97255 9.99988 3.85736 0.17021 14.02745 F 2 -0.53133 1.99998 7.52269 0.00866 9.53133 F 3 -0.53133 1.99998 7.52269 0.00866 9.53133 F 4 -0.45494 1.99998 7.44564 0.00933 9.45494 F 5 -0.45494 1.99998 7.44564 0.00933 9.45494 ======================================================================= * Total * 0.00000 17.99979 33.79402 0.20619 52.00000 Natural Population -------------------------------------------------------- Core 17.99979 ( 99.9988% of 18) Valence 33.79402 ( 99.3942% of 34) Natural Minimal Basis 51.79381 ( 99.6035% of 52) Natural Rydberg Basis 0.20619 ( 0.3965% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.67)3p( 2.19)4S( 0.03)3d( 0.11)4p( 0.03) F 2 [core]2S( 1.93)2p( 5.59)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.59)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.52)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.28629 0.71371 9 4 0 13 0 4 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99979 ( 99.999% of 18) Valence Lewis 33.28650 ( 97.901% of 34) ================== ============================ Total Lewis 51.28629 ( 98.627% of 52) ----------------------------------------------------- Valence non-Lewis 0.59776 ( 1.150% of 52) Rydberg non-Lewis 0.11595 ( 0.223% of 52) ================== ============================ Total non-Lewis 0.71371 ( 1.373% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92537) BD ( 1) S 1 - F 2 ( 15.71%) 0.3964* S 1 s( 9.46%)p 6.26( 59.23%)d 3.31( 31.31%) 0.0000 0.0000 -0.2090 0.2257 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.7029 0.0638 0.0000 0.2712 0.1432 0.0000 0.0000 0.0426 0.5058 0.2357 ( 84.29%) 0.9181* F 2 s( 17.89%)p 4.58( 81.97%)d 0.01( 0.14%) 0.0000 -0.4228 -0.0108 0.0044 0.0000 0.0000 0.8897 -0.0059 0.1678 0.0009 0.0000 0.0000 -0.0113 0.0306 0.0173 2. (1.92537) BD ( 1) S 1 - F 3 ( 15.71%) 0.3964* S 1 s( 9.46%)p 6.26( 59.23%)d 3.31( 31.31%) 0.0000 0.0000 0.2090 -0.2257 0.0014 0.0000 0.0000 0.0000 0.0000 -0.7029 0.0638 0.0000 -0.2712 -0.1432 0.0000 0.0000 0.0426 -0.5058 -0.2357 ( 84.29%) 0.9181* F 3 s( 17.89%)p 4.58( 81.97%)d 0.01( 0.14%) 0.0000 0.4228 0.0108 -0.0044 0.0000 0.0000 0.8897 -0.0059 -0.1678 -0.0009 0.0000 0.0000 -0.0113 -0.0306 -0.0173 3. (1.94205) BD ( 1) S 1 - F 4 ( 21.48%) 0.4635* S 1 s( 8.97%)p 8.68( 77.83%)d 1.47( 13.21%) 0.0000 0.0000 -0.2992 -0.0113 -0.0007 0.0000 -0.6928 0.0759 0.0000 0.0000 0.0000 0.0000 0.5329 -0.0926 0.0000 0.1194 0.0000 -0.3180 -0.1292 ( 78.52%) 0.8861* F 4 s( 15.46%)p 5.45( 84.36%)d 0.01( 0.18%) 0.0000 -0.3932 -0.0063 -0.0003 0.8453 -0.0025 0.0000 0.0000 -0.3592 0.0032 0.0000 0.0267 0.0000 -0.0312 0.0105 4. (1.94205) BD ( 1) S 1 - F 5 ( 21.48%) 0.4635* S 1 s( 8.97%)p 8.68( 77.83%)d 1.47( 13.21%) 0.0000 0.0000 0.2992 0.0113 0.0007 0.0000 -0.6928 0.0759 0.0000 0.0000 0.0000 0.0000 -0.5329 0.0926 0.0000 0.1194 0.0000 0.3180 0.1292 ( 78.52%) 0.8861* F 5 s( 15.46%)p 5.45( 84.36%)d 0.01( 0.18%) 0.0000 0.3932 0.0063 0.0003 0.8453 -0.0025 0.0000 0.0000 0.3592 -0.0032 0.0000 0.0267 0.0000 0.0312 -0.0105 5. (2.00000) CR ( 1) S 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 6. (1.99996) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99997) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99997) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 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 11. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 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 12. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99688) LP ( 1) S 1 s( 72.94%)p 0.37( 26.84%)d 0.00( 0.22%) 0.0000 0.0000 0.8535 0.0306 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5162 0.0444 0.0000 0.0000 0.0000 0.0354 0.0305 15. (1.99629) LP ( 1) F 2 s( 73.38%)p 0.36( 26.61%)d 0.00( 0.01%) -0.0001 0.8566 -0.0047 0.0016 0.0000 0.0000 0.4533 -0.0052 -0.2463 -0.0008 0.0000 0.0000 0.0074 0.0055 0.0038 16. (1.95173) LP ( 2) F 2 s( 8.74%)p10.44( 91.18%)d 0.01( 0.08%) -0.0001 0.2956 0.0011 -0.0001 0.0000 0.0000 -0.0397 -0.0002 0.9541 0.0037 0.0000 0.0000 -0.0284 -0.0020 -0.0043 17. (1.93778) LP ( 3) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0317 -0.0012 0.0000 0.0000 0.0000 18. (1.99629) LP ( 1) F 3 s( 73.38%)p 0.36( 26.61%)d 0.00( 0.01%) -0.0001 0.8566 -0.0047 0.0016 0.0000 0.0000 -0.4533 0.0052 -0.2463 -0.0008 0.0000 0.0000 -0.0074 0.0055 0.0038 19. (1.95173) LP ( 2) F 3 s( 8.74%)p10.44( 91.18%)d 0.01( 0.08%) -0.0001 0.2956 0.0011 -0.0001 0.0000 0.0000 0.0397 0.0002 0.9541 0.0037 0.0000 0.0000 0.0284 -0.0020 -0.0043 20. (1.93778) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0012 0.0000 0.0000 0.0000 21. (1.99741) LP ( 1) F 4 s( 80.81%)p 0.24( 19.18%)d 0.00( 0.01%) 0.0000 0.8989 -0.0022 -0.0009 0.2720 -0.0008 0.0000 0.0000 -0.3433 0.0003 0.0000 0.0077 0.0000 -0.0013 -0.0027 22. (1.96922) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0006 0.0000 0.0000 -0.0284 0.0000 0.0146 0.0000 0.0000 23. (1.92497) LP ( 3) F 4 s( 3.72%)p25.88( 96.17%)d 0.03( 0.11%) -0.0001 0.1927 -0.0037 0.0009 0.4580 0.0014 0.0000 0.0000 0.8672 0.0026 0.0000 -0.0205 0.0000 -0.0126 0.0225 24. (1.99741) LP ( 1) F 5 s( 80.81%)p 0.24( 19.18%)d 0.00( 0.01%) 0.0000 0.8989 -0.0022 -0.0009 -0.2720 0.0008 0.0000 0.0000 -0.3433 0.0003 0.0000 -0.0077 0.0000 -0.0013 -0.0027 25. (1.96922) LP ( 2) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0006 0.0000 0.0000 0.0284 0.0000 0.0146 0.0000 0.0000 26. (1.92497) LP ( 3) F 5 s( 3.72%)p25.88( 96.17%)d 0.03( 0.11%) -0.0001 0.1927 -0.0037 0.0009 -0.4580 -0.0014 0.0000 0.0000 0.8672 0.0026 0.0000 0.0205 0.0000 -0.0126 0.0225 27. (0.02879) RY*( 1) S 1 s( 0.00%)p 1.00( 46.08%)d 1.17( 53.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1977 0.6494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7343 0.0000 0.0000 0.0000 28. (0.02785) RY*( 2) S 1 s( 37.97%)p 0.15( 5.86%)d 1.48( 56.17%) 0.0000 0.0000 0.0471 0.6144 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1027 -0.2193 0.0000 0.0000 0.0000 -0.4251 0.6172 29. (0.02078) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.01664) RY*( 4) S 1 s( 0.00%)p 1.00( 1.45%)d67.94( 98.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0691 0.0986 0.0000 0.0000 0.0000 0.0000 0.0000 0.9927 0.0000 0.0000 31. (0.00736) RY*( 5) S 1 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0837 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1043 0.0000 0.0000 32. (0.00320) RY*( 6) S 1 s( 34.78%)p 0.65( 22.74%)d 1.22( 42.48%) 0.0000 0.0000 0.0534 0.5838 0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0606 -0.4730 0.0000 0.0000 0.0000 0.2149 -0.6154 33. (0.00209) RY*( 7) S 1 s( 0.00%)p 1.00( 56.77%)d 0.76( 43.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0308 0.7528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6575 0.0000 0.0000 0.0000 34. (0.00027) RY*( 8) S 1 s( 17.83%)p 3.77( 67.20%)d 0.84( 14.97%) 0.0000 0.0000 0.0025 0.4181 0.0588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0648 0.8172 0.0000 0.0000 0.0000 -0.2409 -0.3028 35. (0.00002) RY*( 9) S 1 s( 99.63%)p 0.00( 0.04%)d 0.00( 0.33%) 36. (0.00165) RY*( 1) F 2 s( 69.55%)p 0.24( 16.79%)d 0.20( 13.66%) 0.0000 0.0009 0.8315 0.0643 0.0000 0.0000 -0.0023 -0.3916 0.0054 0.1206 0.0000 0.0000 0.2141 0.2918 0.0746 37. (0.00022) RY*( 2) F 2 s( 0.00%)p 1.00( 78.60%)d 0.27( 21.40%) 0.0000 0.0000 0.0000 0.0000 -0.0102 0.8865 0.0000 0.0000 0.0000 0.0000 -0.2469 -0.3912 0.0000 0.0000 0.0000 38. (0.00021) RY*( 3) F 2 s( 12.11%)p 1.63( 19.77%)d 5.63( 68.12%) 0.0000 -0.0076 0.2029 0.2825 0.0000 0.0000 0.0254 -0.1256 -0.0079 0.4257 0.0000 0.0000 -0.2264 -0.7603 -0.2278 39. (0.00009) RY*( 4) F 2 s( 6.45%)p 9.82( 63.29%)d 4.69( 30.26%) 40. (0.00009) RY*( 5) F 2 s( 36.69%)p 1.43( 52.45%)d 0.30( 10.86%) 41. (0.00003) RY*( 6) F 2 s( 14.44%)p 1.13( 16.37%)d 4.79( 69.19%) 42. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 14.09%)d 6.10( 85.91%) 43. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 7.41%)d12.50( 92.59%) 44. (0.00000) RY*( 9) F 2 s( 56.20%)p 0.51( 28.41%)d 0.27( 15.39%) 45. (0.00000) RY*(10) F 2 s( 4.56%)p 0.69( 3.15%)d20.24( 92.29%) 46. (0.00165) RY*( 1) F 3 s( 69.55%)p 0.24( 16.79%)d 0.20( 13.66%) 0.0000 0.0009 0.8315 0.0643 0.0000 0.0000 0.0023 0.3916 0.0054 0.1206 0.0000 0.0000 -0.2141 0.2918 0.0746 47. (0.00022) RY*( 2) F 3 s( 0.00%)p 1.00( 78.60%)d 0.27( 21.40%) 0.0000 0.0000 0.0000 0.0000 -0.0102 0.8865 0.0000 0.0000 0.0000 0.0000 0.2469 -0.3912 0.0000 0.0000 0.0000 48. (0.00021) RY*( 3) F 3 s( 12.11%)p 1.63( 19.77%)d 5.63( 68.12%) 0.0000 -0.0076 0.2029 0.2825 0.0000 0.0000 -0.0254 0.1256 -0.0079 0.4257 0.0000 0.0000 0.2264 -0.7603 -0.2278 49. (0.00009) RY*( 4) F 3 s( 6.45%)p 9.82( 63.29%)d 4.69( 30.26%) 50. (0.00009) RY*( 5) F 3 s( 36.69%)p 1.43( 52.45%)d 0.30( 10.86%) 51. (0.00003) RY*( 6) F 3 s( 14.44%)p 1.13( 16.37%)d 4.79( 69.19%) 52. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 14.09%)d 6.10( 85.91%) 53. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 7.41%)d12.50( 92.59%) 54. (0.00000) RY*( 9) F 3 s( 56.20%)p 0.51( 28.41%)d 0.27( 15.39%) 55. (0.00000) RY*(10) F 3 s( 4.56%)p 0.69( 3.15%)d20.24( 92.29%) 56. (0.00080) RY*( 1) F 4 s( 55.41%)p 0.68( 37.53%)d 0.13( 7.06%) 0.0000 0.0008 -0.3728 0.6443 -0.0023 -0.3684 0.0000 0.0000 0.0058 0.4895 0.0000 0.0657 0.0000 -0.0206 -0.2566 57. (0.00057) RY*( 2) F 4 s( 87.37%)p 0.11( 9.89%)d 0.03( 2.74%) 0.0000 0.0014 0.8662 0.3513 0.0016 -0.3120 0.0000 0.0000 -0.0012 0.0401 0.0000 0.0345 0.0000 -0.0286 0.1593 58. (0.00043) RY*( 3) F 4 s( 0.00%)p 1.00( 82.73%)d 0.21( 17.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 0.9095 0.0000 0.0000 -0.3737 0.0000 0.1817 0.0000 0.0000 59. (0.00016) RY*( 4) F 4 s( 2.56%)p18.08( 46.30%)d19.97( 51.14%) 0.0000 0.0060 0.1183 0.1076 -0.0228 0.5725 0.0000 0.0000 -0.0026 0.3670 0.0000 -0.0288 0.0000 -0.7141 0.0262 60. (0.00008) RY*( 5) F 4 s( 16.83%)p 0.51( 8.58%)d 4.43( 74.59%) 61. (0.00004) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 62. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 17.37%)d 4.76( 82.63%) 63. (0.00001) RY*( 8) F 4 s( 13.36%)p 2.45( 32.67%)d 4.04( 53.98%) 64. (0.00002) RY*( 9) F 4 s( 23.22%)p 2.65( 61.49%)d 0.66( 15.29%) 65. (0.00001) RY*(10) F 4 s( 1.26%)p 3.03( 3.82%)d75.17( 94.92%) 66. (0.00080) RY*( 1) F 5 s( 55.41%)p 0.68( 37.53%)d 0.13( 7.06%) 0.0000 0.0008 -0.3728 0.6443 0.0023 0.3684 0.0000 0.0000 0.0058 0.4895 0.0000 -0.0657 0.0000 -0.0206 -0.2566 67. (0.00057) RY*( 2) F 5 s( 87.37%)p 0.11( 9.89%)d 0.03( 2.74%) 0.0000 0.0014 0.8662 0.3513 -0.0016 0.3120 0.0000 0.0000 -0.0012 0.0401 0.0000 -0.0345 0.0000 -0.0286 0.1593 68. (0.00043) RY*( 3) F 5 s( 0.00%)p 1.00( 82.73%)d 0.21( 17.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 0.9095 0.0000 0.0000 0.3737 0.0000 0.1817 0.0000 0.0000 69. (0.00016) RY*( 4) F 5 s( 2.56%)p18.08( 46.30%)d19.97( 51.14%) 0.0000 0.0060 0.1183 0.1076 0.0228 -0.5725 0.0000 0.0000 -0.0026 0.3670 0.0000 0.0288 0.0000 -0.7141 0.0262 70. (0.00008) RY*( 5) F 5 s( 16.83%)p 0.51( 8.58%)d 4.43( 74.59%) 71. (0.00004) RY*( 6) F 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 72. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 17.37%)d 4.76( 82.63%) 73. (0.00001) RY*( 8) F 5 s( 13.36%)p 2.45( 32.67%)d 4.04( 53.98%) 74. (0.00002) RY*( 9) F 5 s( 23.22%)p 2.65( 61.49%)d 0.66( 15.29%) 75. (0.00001) RY*(10) F 5 s( 1.26%)p 3.03( 3.82%)d75.17( 94.92%) 76. (0.12964) BD*( 1) S 1 - F 2 ( 84.29%) 0.9181* S 1 s( 9.46%)p 6.26( 59.23%)d 3.31( 31.31%) 0.0000 0.0000 -0.2090 0.2257 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.7029 0.0638 0.0000 0.2712 0.1432 0.0000 0.0000 0.0426 0.5058 0.2357 ( 15.71%) -0.3964* F 2 s( 17.89%)p 4.58( 81.97%)d 0.01( 0.14%) 0.0000 -0.4228 -0.0108 0.0044 0.0000 0.0000 0.8897 -0.0059 0.1678 0.0009 0.0000 0.0000 -0.0113 0.0306 0.0173 77. (0.12964) BD*( 1) S 1 - F 3 ( 84.29%) 0.9181* S 1 s( 9.46%)p 6.26( 59.23%)d 3.31( 31.31%) 0.0000 0.0000 0.2090 -0.2257 0.0014 0.0000 0.0000 0.0000 0.0000 -0.7029 0.0638 0.0000 -0.2712 -0.1432 0.0000 0.0000 0.0426 -0.5058 -0.2357 ( 15.71%) -0.3964* F 3 s( 17.89%)p 4.58( 81.97%)d 0.01( 0.14%) 0.0000 0.4228 0.0108 -0.0044 0.0000 0.0000 0.8897 -0.0059 -0.1678 -0.0009 0.0000 0.0000 -0.0113 -0.0306 -0.0173 78. (0.16924) BD*( 1) S 1 - F 4 ( 78.52%) 0.8861* S 1 s( 8.97%)p 8.68( 77.83%)d 1.47( 13.21%) 0.0000 0.0000 -0.2992 -0.0113 -0.0007 0.0000 -0.6928 0.0759 0.0000 0.0000 0.0000 0.0000 0.5329 -0.0926 0.0000 0.1194 0.0000 -0.3180 -0.1292 ( 21.48%) -0.4635* F 4 s( 15.46%)p 5.45( 84.36%)d 0.01( 0.18%) 0.0000 -0.3932 -0.0063 -0.0003 0.8453 -0.0025 0.0000 0.0000 -0.3592 0.0032 0.0000 0.0267 0.0000 -0.0312 0.0105 79. (0.16924) BD*( 1) S 1 - F 5 ( 78.52%) 0.8861* S 1 s( 8.97%)p 8.68( 77.83%)d 1.47( 13.21%) 0.0000 0.0000 0.2992 0.0113 0.0007 0.0000 -0.6928 0.0759 0.0000 0.0000 0.0000 0.0000 -0.5329 0.0926 0.0000 0.1194 0.0000 0.3180 0.1292 ( 21.48%) -0.4635* F 5 s( 15.46%)p 5.45( 84.36%)d 0.01( 0.18%) 0.0000 0.3932 0.0063 0.0003 0.8453 -0.0025 0.0000 0.0000 0.3592 -0.0032 0.0000 0.0267 0.0000 0.0312 -0.0105 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 ======================================================================================== 1. BD ( 1) S 1 - F 2 90.0 90.0 57.0 270.0 147.0 100.8 270.0 10.8 2. BD ( 1) S 1 - F 3 90.0 270.0 57.0 90.0 147.0 100.8 90.0 10.8 3. BD ( 1) S 1 - F 4 120.0 0.0 125.5 0.0 5.5 67.1 180.0 7.1 4. BD ( 1) S 1 - F 5 120.0 180.0 125.5 180.0 5.5 67.1 0.0 7.1 14. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) F 2 -- -- 118.9 90.0 -- -- -- -- 16. LP ( 2) F 2 -- -- 2.4 270.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 1) F 3 -- -- 118.9 270.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 2.4 90.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 27.8 0.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 27.8 180.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 90.0 90.0 57.0 270.0 147.0 100.8 270.0 10.8 77. BD*( 1) S 1 - F 3 90.0 270.0 57.0 90.0 147.0 100.8 90.0 10.8 78. BD*( 1) S 1 - F 4 120.0 0.0 125.5 0.0 5.5 67.1 180.0 7.1 79. BD*( 1) S 1 - F 5 120.0 180.0 125.5 180.0 5.5 67.1 0.0 7.1 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 1. BD ( 1) S 1 - F 2 / 28. RY*( 2) S 1 0.74 1.24 0.027 1. BD ( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.96 1.23 0.031 1. BD ( 1) S 1 - F 2 / 76. BD*( 1) S 1 - F 2 1.73 1.09 0.039 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 42.42 1.09 0.195 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 18.21 0.88 0.115 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 18.21 0.88 0.115 2. BD ( 1) S 1 - F 3 / 28. RY*( 2) S 1 0.74 1.24 0.027 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.96 1.23 0.031 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 42.42 1.09 0.195 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 1.73 1.09 0.039 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 18.21 0.88 0.115 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 18.21 0.88 0.115 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.93 1.31 0.032 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 27.64 1.17 0.164 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 27.64 1.17 0.164 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 0.89 0.96 0.027 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.93 1.31 0.032 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 27.64 1.17 0.164 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 27.64 1.17 0.164 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 0.89 0.96 0.027 10. CR ( 1) F 2 / 31. RY*( 5) S 1 0.61 24.92 0.110 10. CR ( 1) F 2 / 77. BD*( 1) S 1 - F 3 2.67 24.84 0.238 11. CR ( 1) F 3 / 31. RY*( 5) S 1 0.61 24.92 0.110 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 2.67 24.84 0.238 12. CR ( 1) F 4 / 27. RY*( 1) S 1 0.62 25.05 0.112 13. CR ( 1) F 5 / 27. RY*( 1) S 1 0.62 25.05 0.112 14. LP ( 1) S 1 / 36. RY*( 1) F 2 1.19 2.42 0.048 14. LP ( 1) S 1 / 46. RY*( 1) F 3 1.19 2.42 0.048 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.87 0.72 0.023 14. LP ( 1) S 1 / 79. BD*( 1) S 1 - F 5 0.87 0.72 0.023 15. LP ( 1) F 2 / 31. RY*( 5) S 1 2.28 1.44 0.051 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 6.90 1.37 0.090 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 0.65 1.15 0.025 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 0.65 1.15 0.025 16. LP ( 2) F 2 / 30. RY*( 4) S 1 5.11 1.16 0.069 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 5.28 0.82 0.060 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 1.51 0.60 0.028 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 1.51 0.60 0.028 17. LP ( 3) F 2 / 27. RY*( 1) S 1 0.58 0.90 0.021 17. LP ( 3) F 2 / 29. RY*( 3) S 1 4.61 1.10 0.064 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 5.71 0.53 0.051 17. LP ( 3) F 2 / 79. BD*( 1) S 1 - F 5 5.71 0.53 0.051 18. LP ( 1) F 3 / 31. RY*( 5) S 1 2.28 1.44 0.051 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 6.90 1.37 0.090 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 0.65 1.15 0.025 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.65 1.15 0.025 19. LP ( 2) F 3 / 30. RY*( 4) S 1 5.11 1.16 0.069 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 5.28 0.82 0.060 19. LP ( 2) F 3 / 78. BD*( 1) S 1 - F 4 1.51 0.60 0.028 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 1.51 0.60 0.028 20. LP ( 3) F 3 / 27. RY*( 1) S 1 0.58 0.90 0.021 20. LP ( 3) F 3 / 29. RY*( 3) S 1 4.61 1.10 0.064 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 5.71 0.53 0.051 20. LP ( 3) F 3 / 79. BD*( 1) S 1 - F 5 5.71 0.53 0.051 21. LP ( 1) F 4 / 27. RY*( 1) S 1 0.65 1.63 0.029 21. LP ( 1) F 4 / 33. RY*( 7) S 1 0.76 1.82 0.033 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 1.10 1.48 0.037 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.10 1.48 0.037 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.87 1.15 0.051 22. LP ( 2) F 4 / 30. RY*( 4) S 1 0.55 1.13 0.022 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 4.10 0.80 0.052 22. LP ( 2) F 4 / 77. BD*( 1) S 1 - F 3 4.10 0.80 0.052 23. LP ( 3) F 4 / 27. RY*( 1) S 1 1.40 0.97 0.033 23. LP ( 3) F 4 / 28. RY*( 2) S 1 4.02 0.98 0.057 23. LP ( 3) F 4 / 32. RY*( 6) S 1 0.95 1.10 0.029 23. LP ( 3) F 4 / 78. BD*( 1) S 1 - F 4 0.65 0.61 0.018 23. LP ( 3) F 4 / 79. BD*( 1) S 1 - F 5 11.63 0.61 0.077 24. LP ( 1) F 5 / 27. RY*( 1) S 1 0.65 1.63 0.029 24. LP ( 1) F 5 / 33. RY*( 7) S 1 0.76 1.82 0.033 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 1.10 1.48 0.037 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 1.10 1.48 0.037 25. LP ( 2) F 5 / 29. RY*( 3) S 1 2.87 1.15 0.051 25. LP ( 2) F 5 / 30. RY*( 4) S 1 0.55 1.13 0.022 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 4.10 0.80 0.052 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 4.10 0.80 0.052 26. LP ( 3) F 5 / 27. RY*( 1) S 1 1.40 0.97 0.033 26. LP ( 3) F 5 / 28. RY*( 2) S 1 4.02 0.98 0.057 26. LP ( 3) F 5 / 32. RY*( 6) S 1 0.95 1.10 0.029 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 11.63 0.61 0.077 26. LP ( 3) F 5 / 79. BD*( 1) S 1 - F 5 0.65 0.61 0.018 76. BD*( 1) S 1 - F 2 / 28. RY*( 2) S 1 1.28 0.15 0.044 76. BD*( 1) S 1 - F 2 / 31. RY*( 5) S 1 1.77 0.07 0.039 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 12.82 0.13 0.145 77. BD*( 1) S 1 - F 3 / 28. RY*( 2) S 1 1.28 0.15 0.044 77. BD*( 1) S 1 - F 3 / 31. RY*( 5) S 1 1.77 0.07 0.039 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 12.82 0.13 0.145 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.39 0.36 0.157 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 4.51 0.37 0.115 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 0.93 0.56 0.069 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 1.39 0.35 0.068 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 27.47 0.22 0.179 78. BD*( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 27.47 0.22 0.179 79. BD*( 1) S 1 - F 5 / 27. RY*( 1) S 1 8.39 0.36 0.157 79. BD*( 1) S 1 - F 5 / 28. RY*( 2) S 1 4.51 0.37 0.115 79. BD*( 1) S 1 - F 5 / 33. RY*( 7) S 1 0.93 0.56 0.069 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 1.39 0.35 0.068 79. BD*( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 27.47 0.22 0.179 79. BD*( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 27.47 0.22 0.179 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.92537 -0.77524 77(g),78(g),79(g),76(g) 34(g),28(g) 2. BD ( 1) S 1 - F 3 1.92537 -0.77524 76(g),78(g),79(g),77(g) 34(g),28(g) 3. BD ( 1) S 1 - F 4 1.94205 -0.85632 76(g),77(g),34(g),79(g) 4. BD ( 1) S 1 - F 5 1.94205 -0.85632 76(g),77(g),34(g),78(g) 5. CR ( 1) S 1 2.00000 -86.25800 6. CR ( 2) S 1 1.99996 -11.03459 7. CR ( 3) S 1 1.99998 -6.15699 8. CR ( 4) S 1 1.99997 -6.15577 9. CR ( 5) S 1 1.99997 -6.15154 10. CR ( 1) F 2 1.99998 -24.52574 77(v),31(v) 11. CR ( 1) F 3 1.99998 -24.52574 76(v),31(v) 12. CR ( 1) F 4 1.99998 -24.58969 27(v) 13. CR ( 1) F 5 1.99998 -24.58969 27(v) 14. LP ( 1) S 1 1.99688 -0.61555 36(v),46(v),78(g),79(g) 15. LP ( 1) F 2 1.99629 -1.05165 77(v),31(v),78(v),79(v) 16. LP ( 2) F 2 1.95173 -0.50439 77(v),30(v),78(v),79(v) 17. LP ( 3) F 2 1.93778 -0.43056 78(v),79(v),29(v),27(v) 18. LP ( 1) F 3 1.99629 -1.05165 76(v),31(v),78(v),79(v) 19. LP ( 2) F 3 1.95173 -0.50439 76(v),30(v),78(v),79(v) 20. LP ( 3) F 3 1.93778 -0.43056 78(v),79(v),29(v),27(v) 21. LP ( 1) F 4 1.99741 -1.16239 76(v),77(v),33(v),27(v) 22. LP ( 2) F 4 1.96922 -0.47764 76(v),77(v),29(v),30(v) 23. LP ( 3) F 4 1.92497 -0.51011 79(v),28(v),27(v),32(v) 78(g) 24. LP ( 1) F 5 1.99741 -1.16239 76(v),77(v),33(v),27(v) 25. LP ( 2) F 5 1.96922 -0.47764 76(v),77(v),29(v),30(v) 26. LP ( 3) F 5 1.92497 -0.51011 78(v),28(v),27(v),32(v) 79(g) 27. RY*( 1) S 1 0.02879 0.46444 28. RY*( 2) S 1 0.02785 0.46620 29. RY*( 3) S 1 0.02078 0.66783 30. RY*( 4) S 1 0.01664 0.65376 31. RY*( 5) S 1 0.00736 0.39197 32. RY*( 6) S 1 0.00320 0.59376 33. RY*( 7) S 1 0.00209 0.65879 34. RY*( 8) S 1 0.00027 0.45146 35. RY*( 9) S 1 0.00002 3.89312 36. RY*( 1) F 2 0.00165 1.80924 37. RY*( 2) F 2 0.00022 1.45144 38. RY*( 3) F 2 0.00021 2.35543 39. RY*( 4) F 2 0.00009 1.57733 40. RY*( 5) F 2 0.00009 1.51602 41. RY*( 6) F 2 0.00003 2.06162 42. RY*( 7) F 2 0.00001 1.76240 43. RY*( 8) F 2 0.00002 1.82408 44. RY*( 9) F 2 0.00000 3.54436 45. RY*( 10) F 2 0.00000 1.93094 46. RY*( 1) F 3 0.00165 1.80924 47. RY*( 2) F 3 0.00022 1.45144 48. RY*( 3) F 3 0.00021 2.35543 49. RY*( 4) F 3 0.00009 1.57733 50. RY*( 5) F 3 0.00009 1.51602 51. RY*( 6) F 3 0.00003 2.06162 52. RY*( 7) F 3 0.00001 1.76240 53. RY*( 8) F 3 0.00002 1.82408 54. RY*( 9) F 3 0.00000 3.54436 55. RY*( 10) F 3 0.00000 1.93094 56. RY*( 1) F 4 0.00080 2.15349 57. RY*( 2) F 4 0.00057 1.71107 58. RY*( 3) F 4 0.00043 1.45969 59. RY*( 4) F 4 0.00016 1.97346 60. RY*( 5) F 4 0.00008 2.25213 61. RY*( 6) F 4 0.00004 1.76994 62. RY*( 7) F 4 0.00002 1.69819 63. RY*( 8) F 4 0.00001 1.69235 64. RY*( 9) F 4 0.00002 2.27690 65. RY*( 10) F 4 0.00001 2.19868 66. RY*( 1) F 5 0.00080 2.15349 67. RY*( 2) F 5 0.00057 1.71107 68. RY*( 3) F 5 0.00043 1.45969 69. RY*( 4) F 5 0.00016 1.97346 70. RY*( 5) F 5 0.00008 2.25213 71. RY*( 6) F 5 0.00004 1.76994 72. RY*( 7) F 5 0.00002 1.69819 73. RY*( 8) F 5 0.00001 1.69235 74. RY*( 9) F 5 0.00002 2.27690 75. RY*( 10) F 5 0.00001 2.19868 76. BD*( 1) S 1 - F 2 0.12964 0.31835 77(g),34(g),78(g),79(g) 31(g),28(g) 77. BD*( 1) S 1 - F 3 0.12964 0.31835 76(g),34(g),78(g),79(g) 31(g),28(g) 78. BD*( 1) S 1 - F 4 0.16924 0.10060 79(g),76(g),77(g),27(g) 28(g),34(g),33(g) 79. BD*( 1) S 1 - F 5 0.16924 0.10060 78(g),76(g),77(g),27(g) 28(g),34(g),33(g) ------------------------------- Total Lewis 51.28629 ( 98.6275%) Valence non-Lewis 0.59776 ( 1.1495%) Rydberg non-Lewis 0.11595 ( 0.2230%) ------------------------------- Total unit 1 52.00000 (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 16 0.000000000 0.000000000 -0.119257965 2 9 -0.058095003 0.000000000 0.030598775 3 9 0.058095003 0.000000000 0.030598775 4 9 0.000000000 0.003670216 0.029030208 5 9 0.000000000 -0.003670216 0.029030208 ------------------------------------------------------------------- Cartesian Forces: Max 0.119257965 RMS 0.040461948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081053847 RMS 0.038088779 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.53201 R2 0.00000 0.53201 R3 0.00000 0.00000 0.53201 R4 0.00000 0.00000 0.00000 0.53201 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.02487 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A7 D1 D2 A7 0.02487 D1 0.00000 0.02487 D2 0.00000 0.00000 0.02487 ITU= 0 Eigenvalues --- 0.05918 0.10929 0.11719 0.25000 0.25000 Eigenvalues --- 0.53201 0.53201 0.53201 0.53201 RFO step: Lambda=-7.18509388D-02 EMin= 5.91768576D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.08709193 RMS(Int)= 0.00999329 Iteration 2 RMS(Cart)= 0.01005372 RMS(Int)= 0.00500881 Iteration 3 RMS(Cart)= 0.00006305 RMS(Int)= 0.00500853 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00500853 ClnCor: largest displacement from symmetrization is 2.39D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00466 0.05810 0.00000 0.05109 0.05092 3.05559 R2 3.00466 0.05810 0.00000 0.05109 0.05092 3.05559 R3 3.00466 0.01134 0.00000 0.00997 0.02182 3.02649 R4 3.00466 0.01134 0.00000 0.00997 0.02182 3.02649 A1 1.57080 -0.01149 0.00000 -0.05157 -0.06323 1.50757 A2 1.57080 -0.01724 0.00000 -0.06348 -0.06323 1.50757 A3 1.57080 -0.01149 0.00000 -0.05157 -0.06323 1.50757 A4 1.57080 -0.01724 0.00000 -0.06348 -0.06323 1.50757 A5 2.09440 -0.08105 0.00000 -0.13374 -0.13041 1.96398 A6 3.14159 -0.02298 0.00000 -0.10313 -0.12645 3.01514 A7 3.14159 0.05308 0.00000 0.20615 0.18989 3.33148 D1 1.57080 -0.02322 0.00000 -0.09619 -0.09494 1.47585 D2 -1.57080 0.02322 0.00000 0.09619 0.09494 -1.47585 Item Value Threshold Converged? Maximum Force 0.081054 0.000450 NO RMS Force 0.038089 0.000300 NO Maximum Displacement 0.208241 0.001800 NO RMS Displacement 0.087914 0.001200 NO Predicted change in Energy=-3.138195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.385388 2 9 0 -1.606449 0.000000 -0.201427 3 9 0 1.606449 0.000000 -0.201427 4 9 0 0.000000 -1.331854 0.504059 5 9 0 0.000000 1.331854 0.504059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.616947 0.000000 3 F 1.616947 3.212897 0.000000 4 F 1.601547 2.202776 2.202776 0.000000 5 F 1.601547 2.202776 2.202776 2.663709 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.371565 2 9 0 0.000000 1.606449 0.187603 3 9 0 0.000000 -1.606449 0.187603 4 9 0 1.331854 0.000000 -0.517883 5 9 0 -1.331854 0.000000 -0.517883 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0641969 4.4333218 3.0544321 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 296.6812134864 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 4.64D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_sf4_optf_pop.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 (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=6314511. 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) = -797.454394153 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0050 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 16 0.000000000 0.000000000 -0.028432570 2 9 -0.029657101 0.000000000 0.005692153 3 9 0.029657101 0.000000000 0.005692153 4 9 0.000000000 0.001127007 0.008524132 5 9 0.000000000 -0.001127007 0.008524132 ------------------------------------------------------------------- Cartesian Forces: Max 0.029657101 RMS 0.013614114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030112139 RMS 0.013600065 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.29D-02 DEPred=-3.14D-02 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.9142D-01 Trust test= 7.30D-01 RLast= 3.30D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.50257 R2 -0.02944 0.50257 R3 -0.01674 -0.01674 0.52373 R4 -0.01674 -0.01674 -0.00828 0.52373 A1 0.02305 0.02305 0.01135 0.01135 0.23446 A2 0.01904 0.01904 0.01027 0.01027 -0.01411 A3 0.02305 0.02305 0.01135 0.01135 -0.01554 A4 0.01904 0.01904 0.01027 0.01027 -0.01411 A5 0.01271 0.01271 0.01402 0.01402 -0.01963 A6 -0.01208 -0.01208 -0.00223 -0.00223 0.00286 A7 0.03683 0.03683 0.00839 0.00839 -0.01096 D1 -0.01621 -0.01621 -0.00360 -0.00360 0.00469 D2 0.01621 0.01621 0.00360 0.00360 -0.00469 A2 A3 A4 A5 A6 A2 0.23794 A3 -0.01411 0.23446 A4 -0.01206 -0.01411 0.23794 A5 -0.01129 -0.01963 -0.01129 0.28194 A6 0.00572 0.00286 0.00572 0.03075 0.03733 A7 -0.01815 -0.01096 -0.01815 -0.08504 -0.03206 D1 0.00795 0.00469 0.00795 0.03794 0.01446 D2 -0.00795 -0.00469 -0.00795 -0.03794 -0.01446 A7 D1 D2 A7 0.10651 D1 -0.03688 0.04152 D2 0.03688 -0.01665 0.04152 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10584 0.12021 0.13036 0.25000 0.31673 Eigenvalues --- 0.46136 0.53201 0.53201 0.53511 RFO step: Lambda=-4.51448857D-03 EMin= 1.05835368D-01 Quartic linear search produced a step of 0.25730. Iteration 1 RMS(Cart)= 0.06495955 RMS(Int)= 0.00186503 Iteration 2 RMS(Cart)= 0.00183026 RMS(Int)= 0.00076170 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00076170 ClnCor: largest displacement from symmetrization is 6.05D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05559 0.03011 0.01310 0.05645 0.06954 3.12513 R2 3.05559 0.03011 0.01310 0.05645 0.06954 3.12513 R3 3.02649 0.00380 0.00561 0.00945 0.01211 3.03859 R4 3.02649 0.00380 0.00561 0.00945 0.01211 3.03859 A1 1.50757 -0.00150 -0.01627 0.01722 0.00261 1.51018 A2 1.50757 -0.00292 -0.01627 0.02237 0.00261 1.51018 A3 1.50757 -0.00150 -0.01627 0.01722 0.00261 1.51018 A4 1.50757 -0.00292 -0.01627 0.02237 0.00261 1.51018 A5 1.96398 -0.02286 -0.03356 -0.07348 -0.10714 1.85684 A6 3.01514 -0.00301 -0.03254 0.03443 0.00523 3.02037 A7 3.33148 0.00291 0.04886 -0.07836 -0.02750 3.30398 D1 1.47585 -0.00051 -0.02443 0.03576 0.01375 1.48960 D2 -1.47585 0.00051 0.02443 -0.03576 -0.01375 -1.48960 Item Value Threshold Converged? Maximum Force 0.030112 0.000450 NO RMS Force 0.013600 0.000300 NO Maximum Displacement 0.095928 0.001800 NO RMS Displacement 0.065931 0.001200 NO Predicted change in Energy=-3.350047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.408501 2 9 0 -1.645272 0.000000 -0.241289 3 9 0 1.645272 0.000000 -0.241289 4 9 0 0.000000 -1.287449 0.554822 5 9 0 0.000000 1.287449 0.554822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.653748 0.000000 3 F 1.653748 3.290545 0.000000 4 F 1.607954 2.235674 2.235674 0.000000 5 F 1.607954 2.235674 2.235674 2.574898 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.391339 2 9 0 0.000000 1.645272 0.224127 3 9 0 0.000000 -1.645272 0.224127 4 9 0 1.287449 0.000000 -0.571984 5 9 0 -1.287449 0.000000 -0.571984 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1472339 4.1395292 3.0474805 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.2994957959 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 4.10D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_sf4_optf_pop.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 (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=6314511. 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) = -797.458665174 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0052 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 16 0.000000000 0.000000000 0.001792577 2 9 -0.008211268 0.000000000 -0.000064655 3 9 0.008211268 0.000000000 -0.000064655 4 9 0.000000000 0.005704978 -0.000831634 5 9 0.000000000 -0.005704978 -0.000831634 ------------------------------------------------------------------- Cartesian Forces: Max 0.008211268 RMS 0.003692771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008262404 RMS 0.004460053 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.27D-03 DEPred=-3.35D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.5133D-01 Trust test= 1.27D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.46967 R2 -0.06234 0.46967 R3 0.01405 0.01405 0.54199 R4 0.01405 0.01405 0.00998 0.54199 A1 -0.01419 -0.01419 0.00185 0.00185 0.23416 A2 -0.01899 -0.01899 -0.00188 -0.00188 -0.01209 A3 -0.01419 -0.01419 0.00185 0.00185 -0.01584 A4 -0.01899 -0.01899 -0.00188 -0.00188 -0.01209 A5 0.05620 0.05620 -0.00958 -0.00958 0.01373 A6 -0.01252 -0.01252 -0.01044 -0.01044 0.01058 A7 0.01325 0.01325 0.01963 0.01963 -0.02772 D1 -0.00335 -0.00335 -0.00748 -0.00748 0.01169 D2 0.00335 0.00335 0.00748 0.00748 -0.01169 A2 A3 A4 A5 A6 A2 0.24250 A3 -0.01209 0.23416 A4 -0.00750 -0.01209 0.24250 A5 0.02194 0.01373 0.02194 0.23149 A6 0.01408 0.01058 0.01408 0.02855 0.03905 A7 -0.03477 -0.02772 -0.03477 -0.05874 -0.03078 D1 0.01470 0.01169 0.01470 0.02434 0.01332 D2 -0.01470 -0.01169 -0.01470 -0.02434 -0.01332 A7 D1 D2 A7 0.09315 D1 -0.03002 0.03813 D2 0.03002 -0.01326 0.03813 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09881 0.11277 0.12796 0.25000 0.30050 Eigenvalues --- 0.43112 0.53201 0.53201 0.56183 RFO step: Lambda=-5.22774983D-04 EMin= 9.88050108D-02 Quartic linear search produced a step of 0.44311. Iteration 1 RMS(Cart)= 0.05120857 RMS(Int)= 0.00109320 Iteration 2 RMS(Cart)= 0.00078527 RMS(Int)= 0.00067527 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00067527 ClnCor: largest displacement from symmetrization is 7.73D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12513 0.00816 0.03082 0.00383 0.03465 3.15978 R2 3.12513 0.00816 0.03082 0.00383 0.03465 3.15978 R3 3.03859 -0.00507 0.00537 -0.01540 -0.01042 3.02818 R4 3.03859 -0.00507 0.00537 -0.01540 -0.01042 3.02818 A1 1.51018 0.00025 0.00116 0.00738 0.00919 1.51937 A2 1.51018 0.00013 0.00116 0.00720 0.00919 1.51937 A3 1.51018 0.00025 0.00116 0.00738 0.00919 1.51937 A4 1.51018 0.00013 0.00116 0.00720 0.00919 1.51937 A5 1.85684 -0.00826 -0.04748 -0.02545 -0.07319 1.78365 A6 3.02037 0.00050 0.00232 0.01476 0.01837 3.03874 A7 3.30398 -0.00183 -0.01218 -0.02381 -0.03474 3.26925 D1 1.48960 0.00100 0.00609 0.01204 0.01737 1.50697 D2 -1.48960 -0.00100 -0.00609 -0.01204 -0.01737 -1.50697 Item Value Threshold Converged? Maximum Force 0.008262 0.000450 NO RMS Force 0.004460 0.000300 NO Maximum Displacement 0.076341 0.001800 NO RMS Displacement 0.051284 0.001200 NO Predicted change in Energy=-6.714329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.413604 2 9 0 -1.666472 0.000000 -0.276739 3 9 0 1.666472 0.000000 -0.276739 4 9 0 0.000000 -1.247051 0.592717 5 9 0 0.000000 1.247051 0.592717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.672083 0.000000 3 F 1.672083 3.332944 0.000000 4 F 1.602442 2.255708 2.255708 0.000000 5 F 1.602442 2.255708 2.255708 2.494102 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.395718 2 9 0 0.000000 1.666472 0.258853 3 9 0 0.000000 -1.666472 0.258853 4 9 0 1.247051 0.000000 -0.610603 5 9 0 -1.247051 0.000000 -0.610603 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2543302 3.9719664 3.0701178 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.3074724391 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.79D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_sf4_optf_pop.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 (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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=6314511. 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) = -797.459432764 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0053 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 16 0.000000000 0.000000000 0.008085902 2 9 0.000485530 0.000000000 -0.000956377 3 9 -0.000485530 0.000000000 -0.000956377 4 9 0.000000000 0.003382947 -0.003086573 5 9 0.000000000 -0.003382947 -0.003086573 ------------------------------------------------------------------- Cartesian Forces: Max 0.008085902 RMS 0.002703394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571020 RMS 0.001923327 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.68D-04 DEPred=-6.71D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0683D-01 Trust test= 1.14D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.48230 R2 -0.04971 0.48230 R3 0.04498 0.04498 0.53385 R4 0.04498 0.04498 0.00184 0.53385 A1 -0.02154 -0.02154 0.00832 0.00832 0.22540 A2 -0.02647 -0.02647 0.00404 0.00404 -0.02169 A3 -0.02154 -0.02154 0.00832 0.00832 -0.02460 A4 -0.02647 -0.02647 0.00404 0.00404 -0.02169 A5 0.04779 0.04779 -0.03480 -0.03480 0.01514 A6 -0.01387 -0.01387 -0.00922 -0.00922 0.00636 A7 0.01562 0.01562 0.01408 0.01408 -0.02022 D1 -0.00430 -0.00430 -0.00424 -0.00424 0.00845 D2 0.00430 0.00430 0.00424 0.00424 -0.00845 A2 A3 A4 A5 A6 A2 0.23191 A3 -0.02169 0.22540 A4 -0.01809 -0.02169 0.23191 A5 0.02299 0.01514 0.02299 0.24108 A6 0.00939 0.00636 0.00939 0.02953 0.03760 A7 -0.02681 -0.02022 -0.02681 -0.06632 -0.03031 D1 0.01133 0.00845 0.01133 0.02835 0.01341 D2 -0.01133 -0.00845 -0.01133 -0.02835 -0.01341 A7 D1 D2 A7 0.09861 D1 -0.03317 0.03985 D2 0.03317 -0.01499 0.03985 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08723 0.10603 0.13211 0.25000 0.29831 Eigenvalues --- 0.41546 0.53201 0.53201 0.59331 RFO step: Lambda=-9.83783965D-05 EMin= 8.72322401D-02 Quartic linear search produced a step of 0.07465. Iteration 1 RMS(Cart)= 0.00719651 RMS(Int)= 0.00004944 Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00004516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004516 ClnCor: largest displacement from symmetrization is 7.07D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15978 -0.00056 0.00259 -0.00019 0.00240 3.16218 R2 3.15978 -0.00056 0.00259 -0.00019 0.00240 3.16218 R3 3.02818 -0.00457 -0.00078 -0.00821 -0.00863 3.01954 R4 3.02818 -0.00457 -0.00078 -0.00821 -0.00863 3.01954 A1 1.51937 0.00046 0.00069 0.00282 0.00330 1.52267 A2 1.51937 0.00067 0.00069 0.00230 0.00330 1.52267 A3 1.51937 0.00046 0.00069 0.00282 0.00330 1.52267 A4 1.51937 0.00067 0.00069 0.00230 0.00330 1.52267 A5 1.78365 0.00081 -0.00546 0.00037 -0.00508 1.77857 A6 3.03874 0.00093 0.00137 0.00564 0.00659 3.04533 A7 3.26925 -0.00147 -0.00259 -0.00591 -0.00882 3.26042 D1 1.50697 0.00057 0.00130 0.00337 0.00441 1.51138 D2 -1.50697 -0.00057 -0.00130 -0.00337 -0.00441 -1.51138 Item Value Threshold Converged? Maximum Force 0.004571 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.011543 0.001800 NO RMS Displacement 0.007139 0.001200 NO Predicted change in Energy=-5.402358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.410052 2 9 0 -1.668464 0.000000 -0.282257 3 9 0 1.668464 0.000000 -0.282257 4 9 0 0.000000 -1.240943 0.596556 5 9 0 0.000000 1.240943 0.596556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.673351 0.000000 3 F 1.673351 3.336928 0.000000 4 F 1.597873 2.257437 2.257437 0.000000 5 F 1.597873 2.257437 2.257437 2.481885 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.392678 2 9 0 0.000000 1.668464 0.264883 3 9 0 0.000000 -1.668464 0.264883 4 9 0 1.240943 0.000000 -0.613930 5 9 0 -1.240943 0.000000 -0.613930 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2838206 3.9579475 3.0761919 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.5213142775 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.76D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_sf4_optf_pop.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 (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. 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) = -797.459505786 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0052 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 16 0.000000000 0.000000000 0.003816712 2 9 0.000709413 0.000000000 -0.000353016 3 9 -0.000709413 0.000000000 -0.000353016 4 9 0.000000000 0.001595424 -0.001555340 5 9 0.000000000 -0.001595424 -0.001555340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816712 RMS 0.001310267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002218854 RMS 0.000953621 Search for a local minimum. Step number 5 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.30D-05 DEPred=-5.40D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9250D-02 Trust test= 1.35D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.48214 R2 -0.04987 0.48214 R3 0.01845 0.01845 0.43580 R4 0.01845 0.01845 -0.09621 0.43580 A1 -0.01486 -0.01486 0.01489 0.01489 0.22045 A2 -0.01838 -0.01838 0.01274 0.01274 -0.02716 A3 -0.01486 -0.01486 0.01489 0.01489 -0.02955 A4 -0.01838 -0.01838 0.01274 0.01274 -0.02716 A5 0.05257 0.05257 -0.00442 -0.00442 0.00626 A6 -0.00654 -0.00654 -0.00103 -0.00103 0.00438 A7 0.00279 0.00279 -0.02030 -0.02030 -0.01525 D1 0.00098 0.00098 0.01293 0.01293 0.00618 D2 -0.00098 -0.00098 -0.01293 -0.01293 -0.00618 A2 A3 A4 A5 A6 A2 0.22597 A3 -0.02716 0.22045 A4 -0.02403 -0.02716 0.22597 A5 0.01315 0.00626 0.01315 0.23914 A6 0.00767 0.00438 0.00767 0.02573 0.03962 A7 -0.02209 -0.01525 -0.02209 -0.06320 -0.03310 D1 0.00913 0.00618 0.00913 0.02761 0.01445 D2 -0.00913 -0.00618 -0.00913 -0.02761 -0.01445 A7 D1 D2 A7 0.10341 D1 -0.03514 0.04069 D2 0.03514 -0.01582 0.04069 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09231 0.11018 0.13238 0.25000 0.27887 Eigenvalues --- 0.34521 0.46427 0.53201 0.53201 RFO step: Lambda=-9.02167485D-06 EMin= 9.23120464D-02 Quartic linear search produced a step of 0.66505. Iteration 1 RMS(Cart)= 0.00240346 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 ClnCor: largest displacement from symmetrization is 8.23D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16218 -0.00073 0.00159 -0.00255 -0.00096 3.16122 R2 3.16218 -0.00073 0.00159 -0.00255 -0.00096 3.16122 R3 3.01954 -0.00222 -0.00574 -0.00117 -0.00695 3.01259 R4 3.01954 -0.00222 -0.00574 -0.00117 -0.00695 3.01259 A1 1.52267 0.00016 0.00219 -0.00080 0.00142 1.52409 A2 1.52267 0.00023 0.00219 -0.00075 0.00142 1.52409 A3 1.52267 0.00016 0.00219 -0.00080 0.00142 1.52409 A4 1.52267 0.00023 0.00219 -0.00075 0.00142 1.52409 A5 1.77857 0.00060 -0.00338 0.00427 0.00089 1.77946 A6 3.04533 0.00031 0.00438 -0.00160 0.00284 3.04818 A7 3.26042 -0.00047 -0.00587 0.00240 -0.00342 3.25701 D1 1.51138 0.00017 0.00293 -0.00124 0.00171 1.51309 D2 -1.51138 -0.00017 -0.00293 0.00124 -0.00171 -1.51309 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.004989 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-1.865170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.407412 2 9 0 -1.668239 0.000000 -0.283360 3 9 0 1.668239 0.000000 -0.283360 4 9 0 0.000000 -1.238533 0.596328 5 9 0 0.000000 1.238533 0.596328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.672845 0.000000 3 F 1.672845 3.336477 0.000000 4 F 1.594195 2.256288 2.256288 0.000000 5 F 1.594195 2.256288 2.256288 2.477066 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390389 2 9 0 0.000000 1.668239 0.266337 3 9 0 0.000000 -1.668239 0.266337 4 9 0 1.238533 0.000000 -0.613350 5 9 0 -1.238533 0.000000 -0.613350 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3059273 3.9605377 3.0809852 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8429935987 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_sf4_optf_pop.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 (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. 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) = -797.459524604 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0052 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 16 0.000000000 0.000000000 -0.000001045 2 9 0.000148959 0.000000000 0.000004966 3 9 -0.000148959 0.000000000 0.000004966 4 9 0.000000000 0.000047509 -0.000004443 5 9 0.000000000 -0.000047509 -0.000004443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148959 RMS 0.000057144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148180 RMS 0.000064961 Search for a local minimum. Step number 6 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.88D-05 DEPred=-1.87D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4590D-02 Trust test= 1.01D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47492 R2 -0.05709 0.47492 R3 0.00535 0.00535 0.43436 R4 0.00535 0.00535 -0.09765 0.43436 A1 -0.01735 -0.01735 0.00975 0.00975 0.21881 A2 -0.02147 -0.02147 0.00922 0.00922 -0.02893 A3 -0.01735 -0.01735 0.00975 0.00975 -0.03119 A4 -0.02147 -0.02147 0.00922 0.00922 -0.02893 A5 0.05446 0.05446 -0.00381 -0.00381 0.00700 A6 -0.01025 -0.01025 0.00194 0.00194 0.00361 A7 0.00613 0.00613 -0.02152 -0.02152 -0.01403 D1 0.00004 0.00004 0.01230 0.01230 0.00569 D2 -0.00004 -0.00004 -0.01230 -0.01230 -0.00569 A2 A3 A4 A5 A6 A2 0.22401 A3 -0.02893 0.21881 A4 -0.02599 -0.02893 0.22401 A5 0.01478 0.00700 0.01478 0.24566 A6 0.00676 0.00361 0.00676 0.03121 0.03925 A7 -0.02095 -0.01403 -0.02095 -0.07387 -0.03451 D1 0.00872 0.00569 0.00872 0.03217 0.01537 D2 -0.00872 -0.00569 -0.00872 -0.03217 -0.01537 A7 D1 D2 A7 0.11168 D1 -0.03949 0.04293 D2 0.03949 -0.01806 0.04293 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.08774 0.10691 0.13236 0.25000 0.29183 Eigenvalues --- 0.35242 0.44492 0.53201 0.53201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.37389564D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01482 -0.01482 Iteration 1 RMS(Cart)= 0.00017721 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.58D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16122 -0.00015 -0.00001 -0.00034 -0.00036 3.16086 R2 3.16122 -0.00015 -0.00001 -0.00034 -0.00036 3.16086 R3 3.01259 -0.00004 -0.00010 0.00002 -0.00010 3.01249 R4 3.01259 -0.00004 -0.00010 0.00002 -0.00010 3.01249 A1 1.52409 -0.00001 0.00002 -0.00009 -0.00006 1.52403 A2 1.52409 -0.00001 0.00002 -0.00008 -0.00006 1.52403 A3 1.52409 -0.00001 0.00002 -0.00009 -0.00006 1.52403 A4 1.52409 -0.00001 0.00002 -0.00008 -0.00006 1.52403 A5 1.77946 -0.00008 0.00001 -0.00010 -0.00009 1.77937 A6 3.04818 -0.00002 0.00004 -0.00019 -0.00013 3.04805 A7 3.25701 0.00002 -0.00005 0.00018 0.00015 3.25715 D1 1.51309 -0.00001 0.00003 -0.00011 -0.00007 1.51302 D2 -1.51309 0.00001 -0.00003 0.00011 0.00007 -1.51302 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-6.468833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6728 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6728 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5942 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5942 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.3239 -DE/DX = 0.0 ! ! A2 A(2,1,5) 87.3239 -DE/DX = 0.0 ! ! A3 A(3,1,4) 87.3239 -DE/DX = 0.0 ! ! A4 A(3,1,5) 87.3239 -DE/DX = 0.0 ! ! A5 A(4,1,5) 101.9556 -DE/DX = -0.0001 ! ! A6 L(2,1,3,4,-1) 174.6477 -DE/DX = 0.0 ! ! A7 L(2,1,3,4,-2) 186.6128 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) 86.6936 -DE/DX = 0.0 ! ! D2 D(3,1,5,4) -86.6936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.407412 2 9 0 -1.668239 0.000000 -0.283360 3 9 0 1.668239 0.000000 -0.283360 4 9 0 0.000000 -1.238533 0.596328 5 9 0 0.000000 1.238533 0.596328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.672845 0.000000 3 F 1.672845 3.336477 0.000000 4 F 1.594195 2.256288 2.256288 0.000000 5 F 1.594195 2.256288 2.256288 2.477066 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390389 2 9 0 0.000000 1.668239 0.266337 3 9 0 0.000000 -1.668239 0.266337 4 9 0 1.238533 0.000000 -0.613350 5 9 0 -1.238533 0.000000 -0.613350 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3059273 3.9605377 3.0809852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19359 -24.77410 -24.77410 -24.70209 -24.70209 Alpha occ. eigenvalues -- -8.21386 -6.17948 -6.17807 -6.17183 -1.32222 Alpha occ. eigenvalues -- -1.26052 -1.19430 -1.17960 -0.78968 -0.61600 Alpha occ. eigenvalues -- -0.59426 -0.57943 -0.50832 -0.49115 -0.47584 Alpha occ. eigenvalues -- -0.47363 -0.42566 -0.41704 -0.40573 -0.39768 Alpha occ. eigenvalues -- -0.34280 Alpha virt. eigenvalues -- -0.07939 -0.00780 0.05847 0.25349 0.29956 Alpha virt. eigenvalues -- 0.30258 0.30586 0.54167 0.56899 0.57829 Alpha virt. eigenvalues -- 0.80850 0.84282 1.07948 1.09456 1.10545 Alpha virt. eigenvalues -- 1.12457 1.12691 1.17991 1.18732 1.19762 Alpha virt. eigenvalues -- 1.29228 1.30478 1.34391 1.41898 1.44836 Alpha virt. eigenvalues -- 1.45635 1.73012 1.73332 1.73725 1.74131 Alpha virt. eigenvalues -- 1.76643 1.79789 1.80353 1.83034 1.84577 Alpha virt. eigenvalues -- 1.85310 1.96407 1.97141 1.98553 1.99001 Alpha virt. eigenvalues -- 1.99598 2.03669 2.04282 2.14841 2.37871 Alpha virt. eigenvalues -- 2.42501 2.72806 2.80242 3.77363 3.89101 Alpha virt. eigenvalues -- 4.08374 4.37728 4.90061 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -89.19359 -24.77410 -24.77410 -24.70209 -24.70209 1 1 S 1S 0.99613 0.00001 0.00000 0.00000 0.00000 2 2S 0.01486 0.00004 0.00000 0.00002 0.00000 3 2PX 0.00000 0.00000 -0.00016 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00014 5 2PZ -0.00016 0.00010 0.00000 0.00001 0.00000 6 3S -0.02391 -0.00020 0.00000 -0.00079 0.00000 7 3PX 0.00000 0.00000 0.00059 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00026 9 3PZ 0.00014 -0.00035 0.00000 -0.00005 0.00000 10 4S 0.00194 -0.00242 0.00000 -0.00111 0.00000 11 4PX 0.00000 0.00000 -0.00055 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00164 13 4PZ 0.00032 0.00119 0.00000 0.00031 0.00000 14 5XX 0.00854 0.00069 0.00000 0.00025 0.00000 15 5YY 0.00850 0.00015 0.00000 0.00114 0.00000 16 5ZZ 0.00854 0.00056 0.00000 0.00026 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00056 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 20 2 F 1S 0.00000 -0.00004 0.00000 0.70217 0.70205 21 2S 0.00004 -0.00024 0.00000 0.01392 0.01324 22 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 23 2PY -0.00001 0.00001 0.00000 -0.00038 -0.00031 24 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 25 3S 0.00016 0.00109 0.00000 0.01060 0.01277 26 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 27 3PY -0.00021 -0.00012 0.00000 0.00014 -0.00022 28 3PZ -0.00003 0.00001 0.00000 -0.00007 0.00005 29 4XX 0.00004 -0.00025 0.00000 -0.00562 -0.00615 30 4YY -0.00010 -0.00024 0.00000 -0.00586 -0.00619 31 4ZZ 0.00004 -0.00020 0.00000 -0.00563 -0.00615 32 4XY 0.00000 0.00000 0.00013 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 34 4YZ 0.00002 -0.00008 0.00000 0.00004 -0.00001 35 3 F 1S 0.00000 -0.00004 0.00000 0.70217 -0.70205 36 2S 0.00004 -0.00024 0.00000 0.01392 -0.01324 37 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 38 2PY 0.00001 -0.00001 0.00000 0.00038 -0.00031 39 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 40 3S 0.00016 0.00109 0.00000 0.01060 -0.01277 41 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 42 3PY 0.00021 0.00012 0.00000 -0.00014 -0.00022 43 3PZ -0.00003 0.00001 0.00000 -0.00007 -0.00005 44 4XX 0.00004 -0.00025 0.00000 -0.00562 0.00615 45 4YY -0.00010 -0.00024 0.00000 -0.00586 0.00619 46 4ZZ 0.00004 -0.00020 0.00000 -0.00563 0.00615 47 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 49 4YZ -0.00002 0.00008 0.00000 -0.00004 -0.00001 50 4 F 1S -0.00002 0.70207 0.70214 -0.00005 0.00000 51 2S -0.00010 0.01339 0.01382 -0.00012 0.00000 52 2PX 0.00003 -0.00036 -0.00036 0.00001 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 54 2PZ -0.00001 0.00031 0.00030 0.00000 0.00000 55 3S 0.00066 0.01249 0.01081 0.00065 0.00000 56 3PX -0.00025 -0.00008 0.00017 -0.00005 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 58 3PZ 0.00013 -0.00007 -0.00017 0.00000 0.00000 59 4XX -0.00015 -0.00617 -0.00582 -0.00012 0.00000 60 4YY -0.00006 -0.00599 -0.00574 -0.00024 0.00000 61 4ZZ -0.00014 -0.00610 -0.00584 -0.00010 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00012 63 4XZ 0.00012 0.00011 0.00016 0.00005 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 65 5 F 1S -0.00002 0.70207 -0.70214 -0.00005 0.00000 66 2S -0.00010 0.01339 -0.01382 -0.00012 0.00000 67 2PX -0.00003 0.00036 -0.00036 -0.00001 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 69 2PZ -0.00001 0.00031 -0.00030 0.00000 0.00000 70 3S 0.00066 0.01249 -0.01081 0.00065 0.00000 71 3PX 0.00025 0.00008 0.00017 0.00005 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 73 3PZ 0.00013 -0.00007 0.00017 0.00000 0.00000 74 4XX -0.00015 -0.00617 0.00582 -0.00012 0.00000 75 4YY -0.00006 -0.00599 0.00574 -0.00024 0.00000 76 4ZZ -0.00014 -0.00610 0.00584 -0.00010 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 78 4XZ -0.00012 -0.00011 0.00016 -0.00005 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -8.21386 -6.17948 -6.17807 -6.17183 -1.32222 1 1 S 1S -0.27997 0.00000 0.00000 -0.00566 0.03192 2 2S 1.02288 0.00000 0.00000 0.02154 -0.14253 3 2PX 0.00000 0.99102 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.99099 0.00000 0.00000 5 2PZ -0.01922 0.00000 0.00000 0.99130 0.04739 6 3S 0.06801 0.00000 0.00000 -0.00064 0.28272 7 3PX 0.00000 0.03127 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03123 0.00000 0.00000 9 3PZ -0.00358 0.00000 0.00000 0.02912 -0.09516 10 4S -0.00893 0.00000 0.00000 -0.00744 0.00575 11 4PX 0.00000 -0.00593 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00425 0.00000 0.00000 13 4PZ -0.00067 0.00000 0.00000 -0.00334 0.01374 14 5XX -0.01373 0.00000 0.00000 0.00025 0.00609 15 5YY -0.01324 0.00000 0.00000 0.00213 -0.01011 16 5ZZ -0.01461 0.00000 0.00000 -0.00214 -0.00372 17 5XY 0.00000 0.00000 0.00000 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0.00029 34 4YZ 0.00337 35 3 F 1S 1.99317 36 2S 0.95330 37 2PX 1.14844 38 2PY 0.96298 39 2PZ 1.17396 40 3S 0.96977 41 3PX 0.75543 42 3PY 0.60265 43 3PZ 0.76322 44 4XX 0.00755 45 4YY 0.03721 46 4ZZ 0.00697 47 4XY 0.00320 48 4XZ 0.00029 49 4YZ 0.00337 50 4 F 1S 1.99317 51 2S 0.96865 52 2PX 1.01361 53 2PY 1.20502 54 2PZ 1.06547 55 3S 0.94168 56 3PX 0.62015 57 3PY 0.73771 58 3PZ 0.65993 59 4XX 0.03049 60 4YY 0.00901 61 4ZZ 0.02267 62 4XY 0.00280 63 4XZ 0.00613 64 4YZ 0.00181 65 5 F 1S 1.99317 66 2S 0.96865 67 2PX 1.01361 68 2PY 1.20502 69 2PZ 1.06547 70 3S 0.94168 71 3PX 0.62015 72 3PY 0.73771 73 3PZ 0.65993 74 4XX 0.03049 75 4YY 0.00901 76 4ZZ 0.02267 77 4XY 0.00280 78 4XZ 0.00613 79 4YZ 0.00181 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120458 0.097618 0.097618 0.182340 0.182340 2 F 0.097618 9.331341 0.001148 -0.024295 -0.024295 3 F 0.097618 0.001148 9.331341 -0.024295 -0.024295 4 F 0.182340 -0.024295 -0.024295 9.155844 -0.011297 5 F 0.182340 -0.024295 -0.024295 -0.011297 9.155844 Mulliken charges: 1 1 S 1.319626 2 F -0.381516 3 F -0.381516 4 F -0.278297 5 F -0.278297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319626 2 F -0.381516 3 F -0.381516 4 F -0.278297 5 F -0.278297 Electronic spatial extent (au): = 387.1317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8849 Tot= 0.8849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7803 YY= -36.2660 ZZ= -30.0521 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5858 YY= -3.8999 ZZ= 2.3140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2129 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0905 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0176 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.3253 YYYY= -194.6503 ZZZZ= -57.3211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0422 XXZZ= -26.2536 YYZZ= -40.3821 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928429935987D+02 E-N=-2.482209742369D+03 KE= 7.933113472644D+02 Symmetry A1 KE= 5.090210870008D+02 Symmetry A2 KE= 1.280163461705D+01 Symmetry B1 KE= 1.359806130837D+02 Symmetry B2 KE= 1.355080125629D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.193591 120.983401 2 (A1)--O -24.774103 37.079452 3 (B1)--O -24.774103 37.082612 4 (A1)--O -24.702086 37.083750 5 (B2)--O -24.702085 37.079132 6 (A1)--O -8.213856 18.536907 7 (B1)--O -6.179484 17.518738 8 (B2)--O -6.178070 17.518044 9 (A1)--O -6.171832 17.533423 10 (A1)--O -1.322217 3.341332 11 (B1)--O -1.260524 3.824801 12 (B2)--O -1.194301 3.712498 13 (A1)--O -1.179601 3.941008 14 (A1)--O -0.789676 3.585978 15 (B1)--O -0.615995 3.064769 16 (B2)--O -0.594263 2.950556 17 (A1)--O -0.579427 2.649095 18 (A2)--O -0.508321 2.925595 19 (A1)--O -0.491147 3.199887 20 (B2)--O -0.475841 3.098710 21 (B1)--O -0.473627 3.271747 22 (A1)--O -0.425660 3.181557 23 (B1)--O -0.417044 3.227640 24 (B2)--O -0.405727 3.395067 25 (A2)--O -0.397684 3.475222 26 (A1)--O -0.342801 3.394754 27 (B1)--V -0.079389 3.048825 28 (A1)--V -0.007797 4.484433 29 (B2)--V 0.058471 4.005851 30 (A1)--V 0.253489 1.927042 31 (B1)--V 0.299561 2.387534 32 (B2)--V 0.302582 2.029827 33 (A1)--V 0.305860 1.755450 34 (A2)--V 0.541667 2.837215 35 (B2)--V 0.568987 2.840997 36 (A1)--V 0.578295 2.825477 37 (B1)--V 0.808501 3.024738 38 (A1)--V 0.842823 3.162131 39 (A1)--V 1.079476 3.651490 40 (A2)--V 1.094561 4.162452 41 (B1)--V 1.105446 3.901735 42 (B2)--V 1.124573 4.178015 43 (A1)--V 1.126914 4.034711 44 (A1)--V 1.179914 4.309797 45 (B1)--V 1.187324 4.257733 46 (B2)--V 1.197625 3.960721 47 (A1)--V 1.292282 4.385200 48 (B1)--V 1.304778 4.261933 49 (A2)--V 1.343914 4.425397 50 (B2)--V 1.418980 4.235121 51 (B1)--V 1.448357 3.488844 52 (A1)--V 1.456348 3.181840 53 (A1)--V 1.730123 2.899672 54 (A2)--V 1.733319 2.782963 55 (B2)--V 1.737252 2.771119 56 (B1)--V 1.741309 2.925656 57 (B2)--V 1.766432 3.260207 58 (A2)--V 1.797892 2.848103 59 (B1)--V 1.803533 3.096984 60 (A1)--V 1.830337 2.846677 61 (B1)--V 1.845774 2.907298 62 (B2)--V 1.853104 2.877584 63 (A1)--V 1.964069 3.496218 64 (A1)--V 1.971415 3.374425 65 (B2)--V 1.985530 3.469761 66 (A2)--V 1.990013 3.212705 67 (B1)--V 1.995980 3.402513 68 (A2)--V 2.036691 3.470045 69 (B2)--V 2.042816 3.713198 70 (A1)--V 2.148409 3.723514 71 (B2)--V 2.378710 5.437873 72 (A1)--V 2.425007 6.440682 73 (B1)--V 2.728062 5.658360 74 (A1)--V 2.802421 5.537045 75 (A1)--V 3.773628 10.834612 76 (B1)--V 3.891009 11.143862 77 (A1)--V 4.083743 12.007208 78 (B2)--V 4.377281 12.540710 79 (A1)--V 4.900608 13.974204 Total kinetic energy from orbitals= 7.933113472644D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: sf4 optimisation Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.79800 2 S 1 S Cor( 2S) 1.99997 -10.53580 3 S 1 S Val( 3S) 1.69048 -0.73067 4 S 1 S Ryd( 4S) 0.02230 0.44106 5 S 1 S Ryd( 5S) 0.00002 3.87377 6 S 1 px Cor( 2p) 1.99998 -6.17494 7 S 1 px Val( 3p) 0.54301 -0.24868 8 S 1 px Ryd( 4p) 0.01208 0.32358 9 S 1 py Cor( 2p) 1.99998 -6.17339 10 S 1 py Val( 3p) 0.60185 -0.20090 11 S 1 py Ryd( 4p) 0.00774 0.38938 12 S 1 pz Cor( 2p) 1.99998 -6.16901 13 S 1 pz Val( 3p) 1.03498 -0.28529 14 S 1 pz Ryd( 4p) 0.00795 0.33407 15 S 1 dxy Ryd( 3d) 0.01745 0.64394 16 S 1 dxz Ryd( 3d) 0.01514 0.85410 17 S 1 dyz Ryd( 3d) 0.01579 0.65310 18 S 1 dx2y2 Ryd( 3d) 0.02989 0.83632 19 S 1 dz2 Ryd( 3d) 0.01810 0.68774 20 F 2 S Cor( 1S) 1.99998 -24.53126 21 F 2 S Val( 2S) 1.94396 -1.27380 22 F 2 S Ryd( 3S) 0.00100 1.80844 23 F 2 S Ryd( 4S) 0.00005 3.88498 24 F 2 px Val( 2p) 1.93152 -0.41128 25 F 2 px Ryd( 3p) 0.00018 1.26871 26 F 2 py Val( 2p) 1.68970 -0.43221 27 F 2 py Ryd( 3p) 0.00026 1.64612 28 F 2 pz Val( 2p) 1.96490 -0.41218 29 F 2 pz Ryd( 3p) 0.00015 1.28426 30 F 2 dxy Ryd( 3d) 0.00159 1.89577 31 F 2 dxz Ryd( 3d) 0.00004 1.86155 32 F 2 dyz Ryd( 3d) 0.00157 1.89433 33 F 2 dx2y2 Ryd( 3d) 0.00158 2.14941 34 F 2 dz2 Ryd( 3d) 0.00056 1.94069 35 F 3 S Cor( 1S) 1.99998 -24.53126 36 F 3 S Val( 2S) 1.94396 -1.27380 37 F 3 S Ryd( 3S) 0.00100 1.80844 38 F 3 S Ryd( 4S) 0.00005 3.88498 39 F 3 px Val( 2p) 1.93152 -0.41128 40 F 3 px Ryd( 3p) 0.00018 1.26871 41 F 3 py Val( 2p) 1.68970 -0.43221 42 F 3 py Ryd( 3p) 0.00026 1.64612 43 F 3 pz Val( 2p) 1.96490 -0.41218 44 F 3 pz Ryd( 3p) 0.00015 1.28426 45 F 3 dxy Ryd( 3d) 0.00159 1.89577 46 F 3 dxz Ryd( 3d) 0.00004 1.86155 47 F 3 dyz Ryd( 3d) 0.00157 1.89433 48 F 3 dx2y2 Ryd( 3d) 0.00158 2.14941 49 F 3 dz2 Ryd( 3d) 0.00056 1.94069 50 F 4 S Cor( 1S) 1.99998 -24.58824 51 F 4 S Val( 2S) 1.92897 -1.34447 52 F 4 S Ryd( 3S) 0.00111 1.79619 53 F 4 S Ryd( 4S) 0.00026 3.08495 54 F 4 px Val( 2p) 1.74425 -0.48982 55 F 4 px Ryd( 3p) 0.00015 2.01432 56 F 4 py Val( 2p) 1.96627 -0.47227 57 F 4 py Ryd( 3p) 0.00050 1.28101 58 F 4 pz Val( 2p) 1.80540 -0.48497 59 F 4 pz Ryd( 3p) 0.00028 1.49707 60 F 4 dxy Ryd( 3d) 0.00131 1.83974 61 F 4 dxz Ryd( 3d) 0.00208 2.19450 62 F 4 dyz Ryd( 3d) 0.00087 1.81444 63 F 4 dx2y2 Ryd( 3d) 0.00146 1.97096 64 F 4 dz2 Ryd( 3d) 0.00168 1.85535 65 F 5 S Cor( 1S) 1.99998 -24.58824 66 F 5 S Val( 2S) 1.92897 -1.34447 67 F 5 S Ryd( 3S) 0.00111 1.79619 68 F 5 S Ryd( 4S) 0.00026 3.08495 69 F 5 px Val( 2p) 1.74425 -0.48982 70 F 5 px Ryd( 3p) 0.00015 2.01432 71 F 5 py Val( 2p) 1.96627 -0.47227 72 F 5 py Ryd( 3p) 0.00050 1.28101 73 F 5 pz Val( 2p) 1.80540 -0.48497 74 F 5 pz Ryd( 3p) 0.00028 1.49707 75 F 5 dxy Ryd( 3d) 0.00131 1.83974 76 F 5 dxz Ryd( 3d) 0.00208 2.19450 77 F 5 dyz Ryd( 3d) 0.00087 1.81444 78 F 5 dx2y2 Ryd( 3d) 0.00146 1.97096 79 F 5 dz2 Ryd( 3d) 0.00168 1.85535 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.98329 9.99991 3.87032 0.14648 14.01671 F 2 -0.53705 1.99998 7.53007 0.00700 9.53705 F 3 -0.53705 1.99998 7.53007 0.00700 9.53705 F 4 -0.45459 1.99998 7.44489 0.00972 9.45459 F 5 -0.45459 1.99998 7.44489 0.00972 9.45459 ======================================================================= * Total * 0.00000 17.99983 33.82026 0.17991 52.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82026 ( 99.4713% of 34) Natural Minimal Basis 51.82009 ( 99.6540% of 52) Natural Rydberg Basis 0.17991 ( 0.3460% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03) F 2 [core]2S( 1.94)2p( 5.59)3d( 0.01) F 3 [core]2S( 1.94)2p( 5.59)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.52)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.32182 0.67818 9 4 0 13 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99983 ( 99.999% of 18) Valence Lewis 33.32199 ( 98.006% of 34) ================== ============================ Total Lewis 51.32182 ( 98.696% of 52) ----------------------------------------------------- Valence non-Lewis 0.57708 ( 1.110% of 52) Rydberg non-Lewis 0.10110 ( 0.194% of 52) ================== ============================ Total non-Lewis 0.67818 ( 1.304% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91597) BD ( 1) S 1 - F 2 ( 15.50%) 0.3937* S 1 s( 7.04%)p 8.47( 59.66%)d 4.73( 33.30%) 0.0000 0.0000 -0.1870 0.1882 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0518 0.0000 0.2670 0.1621 0.0000 0.0000 0.0313 0.5158 0.2568 ( 84.50%) 0.9193* F 2 s( 14.61%)p 5.84( 85.27%)d 0.01( 0.12%) 0.0000 -0.3821 -0.0110 0.0035 0.0000 0.0000 0.9233 -0.0022 -0.0109 -0.0008 0.0000 0.0000 0.0000 0.0298 0.0176 2. (1.91597) BD ( 1) S 1 - F 3 ( 15.50%) 0.3937* S 1 s( 7.04%)p 8.47( 59.66%)d 4.73( 33.30%) 0.0000 0.0000 0.1870 -0.1882 0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0518 0.0000 -0.2670 -0.1621 0.0000 0.0000 0.0313 -0.5158 -0.2568 ( 84.50%) 0.9193* F 3 s( 14.61%)p 5.84( 85.27%)d 0.01( 0.12%) 0.0000 0.3821 0.0110 -0.0035 0.0000 0.0000 0.9233 -0.0022 0.0109 0.0008 0.0000 0.0000 0.0000 -0.0298 -0.0176 3. (1.95074) BD ( 1) S 1 - F 4 ( 22.17%) 0.4709* S 1 s( 8.54%)p 9.33( 79.63%)d 1.39( 11.83%) 0.0000 0.0000 -0.2919 0.0135 0.0009 0.0000 -0.6943 0.0657 0.0000 0.0000 0.0000 0.0000 0.5470 -0.1032 0.0000 0.1166 0.0000 -0.2933 -0.1369 ( 77.83%) 0.8822* F 4 s( 15.33%)p 5.51( 84.49%)d 0.01( 0.18%) 0.0000 -0.3915 -0.0033 0.0002 0.7075 -0.0018 0.0000 0.0000 -0.5868 0.0029 0.0000 0.0350 0.0000 -0.0233 -0.0033 4. (1.95074) BD ( 1) S 1 - F 5 ( 22.17%) 0.4709* S 1 s( 8.54%)p 9.33( 79.63%)d 1.39( 11.83%) 0.0000 0.0000 0.2919 -0.0135 -0.0009 0.0000 -0.6943 0.0657 0.0000 0.0000 0.0000 0.0000 -0.5470 0.1032 0.0000 0.1166 0.0000 0.2933 0.1369 ( 77.83%) 0.8822* F 5 s( 15.33%)p 5.51( 84.49%)d 0.01( 0.18%) 0.0000 0.3915 0.0033 -0.0002 0.7075 -0.0018 0.0000 0.0000 0.5868 -0.0029 0.0000 0.0350 0.0000 0.0233 0.0033 5. (2.00000) CR ( 1) S 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 6. (1.99997) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99826) LP ( 1) S 1 s( 75.64%)p 0.32( 24.24%)d 0.00( 0.12%) 0.0000 0.0000 0.8692 0.0279 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4909 0.0383 0.0000 0.0000 0.0000 0.0310 0.0155 15. (1.99784) LP ( 1) F 2 s( 81.23%)p 0.23( 18.76%)d 0.00( 0.00%) 0.0000 0.9013 -0.0031 0.0010 0.0000 0.0000 0.3702 -0.0049 -0.2250 -0.0002 0.0000 0.0000 0.0060 0.0026 0.0008 16. (1.96477) LP ( 2) F 2 s( 4.16%)p23.02( 95.77%)d 0.02( 0.07%) -0.0001 0.2039 -0.0032 0.0002 0.0000 0.0000 0.0958 0.0002 0.9739 0.0021 0.0000 0.0000 -0.0267 0.0016 0.0024 17. (1.93308) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0283 0.0024 0.0000 0.0000 0.0000 18. (1.99784) LP ( 1) F 3 s( 81.23%)p 0.23( 18.76%)d 0.00( 0.00%) 0.0000 0.9013 -0.0031 0.0010 0.0000 0.0000 -0.3702 0.0049 -0.2250 -0.0002 0.0000 0.0000 -0.0060 0.0026 0.0008 19. (1.96477) LP ( 2) F 3 s( 4.16%)p23.02( 95.77%)d 0.02( 0.07%) -0.0001 0.2039 -0.0032 0.0002 0.0000 0.0000 -0.0958 -0.0002 0.9739 0.0021 0.0000 0.0000 0.0267 0.0016 0.0024 20. (1.93308) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0005 0.0000 0.0000 0.0000 0.0000 0.0283 0.0024 0.0000 0.0000 0.0000 21. (1.99766) LP ( 1) F 4 s( 84.34%)p 0.19( 15.66%)d 0.00( 0.00%) 0.0000 0.9183 -0.0016 -0.0004 0.2616 0.0001 0.0000 0.0000 -0.2969 0.0007 0.0000 0.0051 0.0000 -0.0013 -0.0019 22. (1.96831) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 -0.0249 0.0000 0.0203 0.0000 0.0000 23. (1.93350) LP ( 3) F 4 s( 0.33%)p99.99( 99.56%)d 0.35( 0.11%) -0.0001 0.0566 -0.0067 -0.0006 0.6553 0.0024 0.0000 0.0000 0.7524 0.0016 0.0000 -0.0068 0.0000 -0.0166 0.0284 24. (1.99766) LP ( 1) F 5 s( 84.34%)p 0.19( 15.66%)d 0.00( 0.00%) 0.0000 0.9183 -0.0016 -0.0004 -0.2616 -0.0001 0.0000 0.0000 -0.2969 0.0007 0.0000 -0.0051 0.0000 -0.0013 -0.0019 25. (1.96831) LP ( 2) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 0.0249 0.0000 0.0203 0.0000 0.0000 26. (1.93350) LP ( 3) F 5 s( 0.33%)p99.99( 99.56%)d 0.35( 0.11%) -0.0001 0.0566 -0.0067 -0.0006 -0.6553 -0.0024 0.0000 0.0000 0.7524 0.0016 0.0000 0.0068 0.0000 -0.0166 0.0284 27. (0.02981) RY*( 1) S 1 s( 0.00%)p 1.00( 52.16%)d 0.92( 47.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1822 0.6988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6917 0.0000 0.0000 0.0000 28. (0.01800) RY*( 2) S 1 s( 21.03%)p 0.20( 4.13%)d 3.56( 74.85%) 0.0000 0.0000 0.0359 0.4571 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0711 -0.1903 0.0000 0.0000 0.0000 -0.4307 0.7503 29. (0.01745) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.01542) RY*( 4) S 1 s( 0.00%)p 1.00( 8.28%)d11.07( 91.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0632 0.2808 0.0000 0.0000 0.0000 0.0000 0.0000 0.9577 0.0000 0.0000 31. (0.00554) RY*( 5) S 1 s( 0.00%)p 1.00( 91.91%)d 0.09( 8.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0577 0.9570 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2844 0.0000 0.0000 32. (0.00488) RY*( 6) S 1 s( 34.73%)p 1.26( 43.82%)d 0.62( 21.45%) 0.0000 0.0000 0.0517 0.5859 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0768 -0.6575 0.0000 0.0000 0.0000 0.2467 -0.3919 33. (0.00139) RY*( 7) S 1 s( 0.00%)p 1.00( 50.56%)d 0.98( 49.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.7092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7031 0.0000 0.0000 0.0000 34. (0.00025) RY*( 8) S 1 s( 39.56%)p 1.14( 45.06%)d 0.39( 15.38%) 0.0000 0.0000 0.0110 0.5956 0.2018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0813 0.6663 0.0000 0.0000 0.0000 -0.2165 -0.3270 35. (0.00001) RY*( 9) S 1 s( 97.89%)p 0.01( 1.26%)d 0.01( 0.85%) 36. (0.00103) RY*( 1) F 2 s( 73.55%)p 0.23( 16.80%)d 0.13( 9.65%) 0.0000 -0.0001 0.8540 0.0792 0.0000 0.0000 0.0018 -0.3865 0.0083 0.1361 0.0000 0.0000 0.2324 0.2011 0.0446 37. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 78.27%)d 0.28( 21.73%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8847 0.0000 0.0000 0.0000 0.0000 -0.3360 -0.3230 0.0000 0.0000 0.0000 38. (0.00021) RY*( 3) F 2 s( 8.55%)p 6.06( 51.82%)d 4.64( 39.63%) 0.0000 -0.0064 -0.0626 0.2855 0.0000 0.0000 0.0131 -0.3520 -0.0114 0.6277 0.0000 0.0000 -0.4064 -0.4303 -0.2144 39. (0.00008) RY*( 4) F 2 s( 27.64%)p 1.25( 34.46%)d 1.37( 37.90%) 40. (0.00006) RY*( 5) F 2 s( 13.15%)p 5.30( 69.63%)d 1.31( 17.22%) 41. (0.00003) RY*( 6) F 2 s( 1.84%)p 0.93( 1.71%)d52.46( 96.45%) 42. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 43. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 12.76%)d 6.84( 87.24%) 44. (0.00000) RY*( 9) F 2 s( 70.30%)p 0.36( 25.12%)d 0.07( 4.58%) 45. (0.00000) RY*(10) F 2 s( 4.97%)p 0.13( 0.65%)d19.00( 94.38%) 46. (0.00103) RY*( 1) F 3 s( 73.55%)p 0.23( 16.80%)d 0.13( 9.65%) 0.0000 -0.0001 0.8540 0.0792 0.0000 0.0000 -0.0018 0.3865 0.0083 0.1361 0.0000 0.0000 -0.2324 0.2011 0.0446 47. (0.00023) RY*( 2) F 3 s( 0.00%)p 1.00( 78.27%)d 0.28( 21.73%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8847 0.0000 0.0000 0.0000 0.0000 0.3360 -0.3230 0.0000 0.0000 0.0000 48. (0.00021) RY*( 3) F 3 s( 8.55%)p 6.06( 51.82%)d 4.64( 39.63%) 0.0000 -0.0064 -0.0626 0.2855 0.0000 0.0000 -0.0131 0.3520 -0.0114 0.6277 0.0000 0.0000 0.4064 -0.4303 -0.2144 49. (0.00008) RY*( 4) F 3 s( 27.64%)p 1.25( 34.46%)d 1.37( 37.90%) 50. (0.00006) RY*( 5) F 3 s( 13.15%)p 5.30( 69.63%)d 1.31( 17.22%) 51. (0.00003) RY*( 6) F 3 s( 1.84%)p 0.93( 1.71%)d52.46( 96.45%) 52. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 53. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 12.76%)d 6.84( 87.24%) 54. (0.00000) RY*( 9) F 3 s( 70.30%)p 0.36( 25.12%)d 0.07( 4.58%) 55. (0.00000) RY*(10) F 3 s( 4.97%)p 0.13( 0.65%)d19.00( 94.38%) 56. (0.00103) RY*( 1) F 4 s( 93.76%)p 0.03( 2.59%)d 0.04( 3.66%) 0.0000 0.0008 0.9660 -0.0669 0.0036 -0.0513 0.0000 0.0000 -0.0001 -0.1523 0.0000 0.0617 0.0000 0.0153 0.1804 57. (0.00058) RY*( 2) F 4 s( 0.00%)p 1.00( 85.79%)d 0.17( 14.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9261 0.0000 0.0000 -0.3365 0.0000 0.1701 0.0000 0.0000 58. (0.00051) RY*( 3) F 4 s( 50.94%)p 0.95( 48.23%)d 0.02( 0.83%) 0.0000 0.0000 0.1559 0.6965 0.0021 -0.1894 0.0000 0.0000 0.0005 0.6682 0.0000 -0.0790 0.0000 0.0190 -0.0409 59. (0.00021) RY*( 4) F 4 s( 1.74%)p35.57( 61.93%)d20.87( 36.33%) 0.0000 -0.0027 -0.0818 0.1035 0.0163 -0.7252 0.0000 0.0000 0.0047 -0.3051 0.0000 0.0868 0.0000 0.5926 -0.0676 60. (0.00006) RY*( 5) F 4 s( 5.50%)p 0.97( 5.35%)d16.20( 89.14%) 61. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 62. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 63. (0.00002) RY*( 8) F 4 s( 0.84%)p42.71( 35.80%)d75.60( 63.37%) 64. (0.00000) RY*( 9) F 4 s( 45.88%)p 0.98( 45.15%)d 0.20( 8.97%) 65. (0.00001) RY*(10) F 4 s( 1.36%)p 0.91( 1.24%)d71.77( 97.41%) 66. (0.00103) RY*( 1) F 5 s( 93.76%)p 0.03( 2.59%)d 0.04( 3.66%) 0.0000 0.0008 0.9660 -0.0669 -0.0036 0.0513 0.0000 0.0000 -0.0001 -0.1523 0.0000 -0.0617 0.0000 0.0153 0.1804 67. (0.00058) RY*( 2) F 5 s( 0.00%)p 1.00( 85.79%)d 0.17( 14.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9261 0.0000 0.0000 0.3365 0.0000 0.1701 0.0000 0.0000 68. (0.00051) RY*( 3) F 5 s( 50.94%)p 0.95( 48.23%)d 0.02( 0.83%) 0.0000 0.0000 0.1559 0.6965 -0.0021 0.1894 0.0000 0.0000 0.0005 0.6682 0.0000 0.0790 0.0000 0.0190 -0.0409 69. (0.00021) RY*( 4) F 5 s( 1.74%)p35.57( 61.93%)d20.87( 36.33%) 0.0000 -0.0027 -0.0818 0.1035 -0.0163 0.7252 0.0000 0.0000 0.0047 -0.3051 0.0000 -0.0868 0.0000 0.5926 -0.0676 70. (0.00006) RY*( 5) F 5 s( 5.50%)p 0.97( 5.35%)d16.20( 89.14%) 71. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 72. (0.00003) RY*( 7) F 5 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 73. (0.00002) RY*( 8) F 5 s( 0.84%)p42.71( 35.80%)d75.60( 63.37%) 74. (0.00000) RY*( 9) F 5 s( 45.88%)p 0.98( 45.15%)d 0.20( 8.97%) 75. (0.00001) RY*(10) F 5 s( 1.36%)p 0.91( 1.24%)d71.77( 97.41%) 76. (0.13322) BD*( 1) S 1 - F 2 ( 84.50%) 0.9193* S 1 s( 7.04%)p 8.47( 59.66%)d 4.73( 33.30%) 0.0000 0.0000 -0.1870 0.1882 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0518 0.0000 0.2670 0.1621 0.0000 0.0000 0.0313 0.5158 0.2568 ( 15.50%) -0.3937* F 2 s( 14.61%)p 5.84( 85.27%)d 0.01( 0.12%) 0.0000 -0.3821 -0.0110 0.0035 0.0000 0.0000 0.9233 -0.0022 -0.0109 -0.0008 0.0000 0.0000 0.0000 0.0298 0.0176 77. (0.13322) BD*( 1) S 1 - F 3 ( 84.50%) 0.9193* S 1 s( 7.04%)p 8.47( 59.66%)d 4.73( 33.30%) 0.0000 0.0000 0.1870 -0.1882 0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0518 0.0000 -0.2670 -0.1621 0.0000 0.0000 0.0313 -0.5158 -0.2568 ( 15.50%) -0.3937* F 3 s( 14.61%)p 5.84( 85.27%)d 0.01( 0.12%) 0.0000 0.3821 0.0110 -0.0035 0.0000 0.0000 0.9233 -0.0022 0.0109 0.0008 0.0000 0.0000 0.0000 -0.0298 -0.0176 78. (0.15533) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.33( 79.63%)d 1.39( 11.83%) 0.0000 0.0000 -0.2919 0.0135 0.0009 0.0000 -0.6943 0.0657 0.0000 0.0000 0.0000 0.0000 0.5470 -0.1032 0.0000 0.1166 0.0000 -0.2933 -0.1369 ( 22.17%) -0.4709* F 4 s( 15.33%)p 5.51( 84.49%)d 0.01( 0.18%) 0.0000 -0.3915 -0.0033 0.0002 0.7075 -0.0018 0.0000 0.0000 -0.5868 0.0029 0.0000 0.0350 0.0000 -0.0233 -0.0033 79. (0.15533) BD*( 1) S 1 - F 5 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.33( 79.63%)d 1.39( 11.83%) 0.0000 0.0000 0.2919 -0.0135 -0.0009 0.0000 -0.6943 0.0657 0.0000 0.0000 0.0000 0.0000 -0.5470 0.1032 0.0000 0.1166 0.0000 0.2933 0.1369 ( 22.17%) -0.4709* F 5 s( 15.33%)p 5.51( 84.49%)d 0.01( 0.18%) 0.0000 0.3915 0.0033 -0.0002 0.7075 -0.0018 0.0000 0.0000 0.5868 -0.0029 0.0000 0.0350 0.0000 0.0233 0.0033 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 ======================================================================================== 1. BD ( 1) S 1 - F 2 94.3 90.0 56.7 270.0 150.9 89.3 270.0 3.5 2. BD ( 1) S 1 - F 3 94.3 270.0 56.7 90.0 150.9 89.3 90.0 3.5 3. BD ( 1) S 1 - F 4 129.0 0.0 125.2 0.0 3.8 -- -- -- 4. BD ( 1) S 1 - F 5 129.0 180.0 125.2 180.0 3.8 -- -- -- 16. LP ( 2) F 2 -- -- 5.6 90.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 5.6 270.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 41.1 0.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 41.1 180.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 94.3 90.0 56.7 270.0 150.9 89.3 270.0 3.5 77. BD*( 1) S 1 - F 3 94.3 270.0 56.7 90.0 150.9 89.3 90.0 3.5 78. BD*( 1) S 1 - F 4 129.0 0.0 125.2 0.0 3.8 -- -- -- 79. BD*( 1) S 1 - F 5 129.0 180.0 125.2 180.0 3.8 -- -- -- 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 1. BD ( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.81 1.25 0.029 1. BD ( 1) S 1 - F 2 / 56. RY*( 1) F 4 0.78 2.52 0.040 1. BD ( 1) S 1 - F 2 / 66. RY*( 1) F 5 0.78 2.52 0.040 1. BD ( 1) S 1 - F 2 / 76. BD*( 1) S 1 - F 2 2.54 0.96 0.045 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 48.29 0.96 0.194 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 18.25 0.77 0.108 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.81 1.25 0.029 2. BD ( 1) S 1 - F 3 / 56. RY*( 1) F 4 0.78 2.52 0.040 2. BD ( 1) S 1 - F 3 / 66. RY*( 1) F 5 0.78 2.52 0.040 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 48.29 0.96 0.194 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 2.54 0.96 0.045 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 18.25 0.77 0.108 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.69 1.41 0.028 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 24.78 1.13 0.152 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 24.78 1.13 0.152 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.69 1.41 0.028 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 24.78 1.13 0.152 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 24.78 1.13 0.152 10. CR ( 1) F 2 / 77. BD*( 1) S 1 - F 3 1.90 24.80 0.200 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.90 24.80 0.200 12. CR ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.52 24.85 0.105 12. CR ( 1) F 4 / 77. BD*( 1) S 1 - F 3 0.52 24.85 0.105 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 0.52 24.85 0.105 13. CR ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.52 24.85 0.105 14. LP ( 1) S 1 / 36. RY*( 1) F 2 0.60 2.55 0.035 14. LP ( 1) S 1 / 46. RY*( 1) F 3 0.60 2.55 0.035 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.91 0.76 0.024 14. LP ( 1) S 1 / 79. BD*( 1) S 1 - F 5 0.91 0.76 0.024 15. LP ( 1) F 2 / 31. RY*( 5) S 1 1.53 1.54 0.043 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 5.40 1.36 0.079 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 0.73 1.18 0.027 16. LP ( 2) F 2 / 30. RY*( 4) S 1 3.84 1.05 0.057 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 2.99 0.71 0.042 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 1.46 0.53 0.026 17. LP ( 3) F 2 / 29. RY*( 3) S 1 3.46 1.06 0.055 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 17. LP ( 3) F 2 / 79. BD*( 1) S 1 - F 5 4.24 0.49 0.042 18. LP ( 1) F 3 / 31. RY*( 5) S 1 1.53 1.54 0.043 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 5.40 1.36 0.079 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.73 1.18 0.027 19. LP ( 2) F 3 / 30. RY*( 4) S 1 3.84 1.05 0.057 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 2.99 0.71 0.042 19. LP ( 2) F 3 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 1.46 0.53 0.026 20. LP ( 3) F 3 / 29. RY*( 3) S 1 3.46 1.06 0.055 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 20. LP ( 3) F 3 / 79. BD*( 1) S 1 - F 5 4.24 0.49 0.042 21. LP ( 1) F 4 / 32. RY*( 6) S 1 1.10 1.70 0.039 21. LP ( 1) F 4 / 33. RY*( 7) S 1 0.53 1.86 0.028 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.49 1.12 0.047 22. LP ( 2) F 4 / 30. RY*( 4) S 1 1.01 1.07 0.030 22. LP ( 2) F 4 / 31. RY*( 5) S 1 0.56 0.91 0.020 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 3.83 0.74 0.049 22. LP ( 2) F 4 / 77. BD*( 1) S 1 - F 3 3.83 0.74 0.049 23. LP ( 3) F 4 / 27. RY*( 1) S 1 0.84 0.92 0.025 23. LP ( 3) F 4 / 28. RY*( 2) S 1 4.08 1.05 0.059 23. LP ( 3) F 4 / 32. RY*( 6) S 1 0.65 0.99 0.023 23. LP ( 3) F 4 / 79. BD*( 1) S 1 - F 5 10.55 0.56 0.070 24. LP ( 1) F 5 / 32. RY*( 6) S 1 1.10 1.70 0.039 24. LP ( 1) F 5 / 33. RY*( 7) S 1 0.53 1.86 0.028 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 25. LP ( 2) F 5 / 29. RY*( 3) S 1 2.49 1.12 0.047 25. LP ( 2) F 5 / 30. RY*( 4) S 1 1.01 1.07 0.030 25. LP ( 2) F 5 / 31. RY*( 5) S 1 0.56 0.91 0.020 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 3.83 0.74 0.049 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 3.83 0.74 0.049 26. LP ( 3) F 5 / 27. RY*( 1) S 1 0.84 0.92 0.025 26. LP ( 3) F 5 / 28. RY*( 2) S 1 4.08 1.05 0.059 26. LP ( 3) F 5 / 32. RY*( 6) S 1 0.65 0.99 0.023 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 10.55 0.56 0.070 76. BD*( 1) S 1 - F 2 / 32. RY*( 6) S 1 0.73 0.24 0.045 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 5.30 0.29 0.135 77. BD*( 1) S 1 - F 3 / 32. RY*( 6) S 1 0.73 0.24 0.045 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 5.30 0.29 0.135 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.78 0.36 0.166 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 0.76 0.50 0.059 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.25 0.59 0.087 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.79 0.47 0.062 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 23.28 0.19 0.155 78. BD*( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 23.28 0.19 0.155 79. BD*( 1) S 1 - F 5 / 27. RY*( 1) S 1 8.78 0.36 0.166 79. BD*( 1) S 1 - F 5 / 28. RY*( 2) S 1 0.76 0.50 0.059 79. BD*( 1) S 1 - F 5 / 33. RY*( 7) S 1 1.25 0.59 0.087 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.79 0.47 0.062 79. BD*( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 23.28 0.19 0.155 79. BD*( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 23.28 0.19 0.155 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.91597 -0.69168 77(g),78(g),79(g),76(g) 34(g),56(v),66(v) 2. BD ( 1) S 1 - F 3 1.91597 -0.69168 76(g),78(g),79(g),77(g) 34(g),56(v),66(v) 3. BD ( 1) S 1 - F 4 1.95074 -0.85892 76(g),77(g),34(g) 4. BD ( 1) S 1 - F 5 1.95074 -0.85892 76(g),77(g),34(g) 5. CR ( 1) S 1 2.00000 -86.79800 6. CR ( 2) S 1 1.99997 -10.53578 7. CR ( 3) S 1 1.99998 -6.17494 8. CR ( 4) S 1 1.99998 -6.17339 9. CR ( 5) S 1 1.99998 -6.16901 10. CR ( 1) F 2 1.99998 -24.53141 77(v) 11. CR ( 1) F 3 1.99998 -24.53141 76(v) 12. CR ( 1) F 4 1.99998 -24.58838 76(v),77(v) 13. CR ( 1) F 5 1.99998 -24.58838 76(v),77(v) 14. LP ( 1) S 1 1.99826 -0.67774 78(g),79(g),36(v),46(v) 15. LP ( 1) F 2 1.99784 -1.09742 77(v),31(v),78(v),79(v) 16. LP ( 2) F 2 1.96477 -0.44803 30(v),77(v),78(v),79(v) 17. LP ( 3) F 2 1.93308 -0.41242 78(v),79(v),29(v) 18. LP ( 1) F 3 1.99784 -1.09742 76(v),31(v),78(v),79(v) 19. LP ( 2) F 3 1.96477 -0.44803 30(v),76(v),78(v),79(v) 20. LP ( 3) F 3 1.93308 -0.41242 78(v),79(v),29(v) 21. LP ( 1) F 4 1.99766 -1.18746 76(v),77(v),32(v),33(v) 22. LP ( 2) F 4 1.96831 -0.47384 76(v),77(v),29(v),30(v) 31(v) 23. LP ( 3) F 4 1.93350 -0.47854 79(v),28(v),27(v),32(v) 24. LP ( 1) F 5 1.99766 -1.18746 76(v),77(v),32(v),33(v) 25. LP ( 2) F 5 1.96831 -0.47384 76(v),77(v),29(v),30(v) 31(v) 26. LP ( 3) F 5 1.93350 -0.47854 78(v),28(v),27(v),32(v) 27. RY*( 1) S 1 0.02981 0.44277 28. RY*( 2) S 1 0.01800 0.57523 29. RY*( 3) S 1 0.01745 0.64394 30. RY*( 4) S 1 0.01542 0.59776 31. RY*( 5) S 1 0.00554 0.43982 32. RY*( 6) S 1 0.00488 0.50822 33. RY*( 7) S 1 0.00139 0.67430 34. RY*( 8) S 1 0.00025 0.55348 35. RY*( 9) S 1 0.00001 3.75588 36. RY*( 1) F 2 0.00103 1.87199 37. RY*( 2) F 2 0.00023 1.45823 38. RY*( 3) F 2 0.00021 1.90431 39. RY*( 4) F 2 0.00008 1.53733 40. RY*( 5) F 2 0.00006 1.72646 41. RY*( 6) F 2 0.00003 1.81386 42. RY*( 7) F 2 0.00001 1.80199 43. RY*( 8) F 2 0.00002 1.76695 44. RY*( 9) F 2 0.00000 3.82561 45. RY*( 10) F 2 0.00000 1.93156 46. RY*( 1) F 3 0.00103 1.87199 47. RY*( 2) F 3 0.00023 1.45823 48. RY*( 3) F 3 0.00021 1.90431 49. RY*( 4) F 3 0.00008 1.53733 50. RY*( 5) F 3 0.00006 1.72646 51. RY*( 6) F 3 0.00003 1.81386 52. RY*( 7) F 3 0.00001 1.80199 53. RY*( 8) F 3 0.00002 1.76695 54. RY*( 9) F 3 0.00000 3.82561 55. RY*( 10) F 3 0.00000 1.93156 56. RY*( 1) F 4 0.00103 1.83116 57. RY*( 2) F 4 0.00058 1.44000 58. RY*( 3) F 4 0.00051 2.03776 59. RY*( 4) F 4 0.00021 1.81654 60. RY*( 5) F 4 0.00006 2.05660 61. RY*( 6) F 4 0.00005 1.78022 62. RY*( 7) F 4 0.00003 1.71654 63. RY*( 8) F 4 0.00002 1.64350 64. RY*( 9) F 4 0.00000 2.92614 65. RY*( 10) F 4 0.00001 2.10606 66. RY*( 1) F 5 0.00103 1.83116 67. RY*( 2) F 5 0.00058 1.44000 68. RY*( 3) F 5 0.00051 2.03776 69. RY*( 4) F 5 0.00021 1.81654 70. RY*( 5) F 5 0.00006 2.05660 71. RY*( 6) F 5 0.00005 1.78022 72. RY*( 7) F 5 0.00003 1.71654 73. RY*( 8) F 5 0.00002 1.64350 74. RY*( 9) F 5 0.00000 2.92614 75. RY*( 10) F 5 0.00001 2.10606 76. BD*( 1) S 1 - F 2 0.13322 0.26639 77(g),78(g),79(g),34(g) 32(g) 77. BD*( 1) S 1 - F 3 0.13322 0.26639 76(g),78(g),79(g),34(g) 32(g) 78. BD*( 1) S 1 - F 4 0.15533 0.08012 79(g),76(g),77(g),27(g) 33(g),34(g),28(g) 79. BD*( 1) S 1 - F 5 0.15533 0.08012 78(g),76(g),77(g),27(g) 33(g),34(g),28(g) ------------------------------- Total Lewis 51.32182 ( 98.6958%) Valence non-Lewis 0.57708 ( 1.1098%) Rydberg non-Lewis 0.10110 ( 0.1944%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-033|FOpt|RB3LYP|6-31G(d,p)|F4S1|CH6518| 14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity integral=grid=ultrafine||sf4 optimisation||0,1|S,0.,0.,-0.407411 8209|F,-1.6682386864,0.,-0.283359722|F,1.6682386864,0.,-0.283359722|F, 0.,-1.238533051,0.596327872|F,0.,1.238533051,0.596327872||Version=EM64 W-G09RevD.01|State=1-A1|HF=-797.4595246|RMSD=4.170e-009|RMSF=5.714e-00 5|Dipole=0.,0.,-0.3481539|Quadrupole=-2.8994489,1.1790144,1.7204345,0. ,0.,0.|PG=C02V [C2(S1),SGV(F2),SGV'(F2)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 09:38:47 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_sf4_optf_pop.chk" ---------------- sf4 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,-0.4074118209 F,0,-1.6682386864,0.,-0.283359722 F,0,1.6682386864,0.,-0.283359722 F,0,0.,-1.238533051,0.596327872 F,0,0.,1.238533051,0.596327872 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6728 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6728 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5942 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 87.3239 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.3239 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 87.3239 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 87.3239 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 101.9556 calculate D2E/DX2 analytically ! ! A6 L(2,1,3,4,-1) 174.6477 calculate D2E/DX2 analytically ! ! A7 L(2,1,3,4,-2) 186.6128 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) 86.6936 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,4) -86.6936 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 16 0 0.000000 0.000000 -0.407412 2 9 0 -1.668239 0.000000 -0.283360 3 9 0 1.668239 0.000000 -0.283360 4 9 0 0.000000 -1.238533 0.596328 5 9 0 0.000000 1.238533 0.596328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.672845 0.000000 3 F 1.672845 3.336477 0.000000 4 F 1.594195 2.256288 2.256288 0.000000 5 F 1.594195 2.256288 2.256288 2.477066 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390389 2 9 0 0.000000 1.668239 0.266337 3 9 0 0.000000 -1.668239 0.266337 4 9 0 1.238533 0.000000 -0.613350 5 9 0 -1.238533 0.000000 -0.613350 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3059273 3.9605377 3.0809852 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8429935987 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "C:\Users\ch6518\OneDrive - Imperial College London\1st Year\1st Year Labs\Computational\Introduction to Molecular Modelling\IMM2\1styearlab\ch6518_sf4_optf_pop.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 (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. 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) = -797.459524604 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 79 NOA= 26 NOB= 26 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=6278383. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.15D-14 8.33D-09 XBig12= 2.36D+01 3.33D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.15D-14 8.33D-09 XBig12= 4.78D+00 5.45D-01. 12 vectors produced by pass 2 Test12= 1.15D-14 8.33D-09 XBig12= 1.23D-01 1.55D-01. 12 vectors produced by pass 3 Test12= 1.15D-14 8.33D-09 XBig12= 2.09D-03 1.72D-02. 12 vectors produced by pass 4 Test12= 1.15D-14 8.33D-09 XBig12= 1.41D-05 1.20D-03. 12 vectors produced by pass 5 Test12= 1.15D-14 8.33D-09 XBig12= 7.29D-08 6.72D-05. 7 vectors produced by pass 6 Test12= 1.15D-14 8.33D-09 XBig12= 1.29D-10 2.65D-06. 3 vectors produced by pass 7 Test12= 1.15D-14 8.33D-09 XBig12= 2.32D-13 9.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.08D-15 Solved reduced A of dimension 82 with 12 vectors. Isotropic polarizability for W= 0.000000 22.31 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 (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19359 -24.77410 -24.77410 -24.70209 -24.70209 Alpha occ. eigenvalues -- -8.21386 -6.17948 -6.17807 -6.17183 -1.32222 Alpha occ. eigenvalues -- -1.26052 -1.19430 -1.17960 -0.78968 -0.61600 Alpha occ. eigenvalues -- -0.59426 -0.57943 -0.50832 -0.49115 -0.47584 Alpha occ. eigenvalues -- -0.47363 -0.42566 -0.41704 -0.40573 -0.39768 Alpha occ. eigenvalues -- -0.34280 Alpha virt. eigenvalues -- -0.07939 -0.00780 0.05847 0.25349 0.29956 Alpha virt. eigenvalues -- 0.30258 0.30586 0.54167 0.56899 0.57829 Alpha virt. eigenvalues -- 0.80850 0.84282 1.07948 1.09456 1.10545 Alpha virt. eigenvalues -- 1.12457 1.12691 1.17991 1.18732 1.19762 Alpha virt. eigenvalues -- 1.29228 1.30478 1.34391 1.41898 1.44836 Alpha virt. eigenvalues -- 1.45635 1.73012 1.73332 1.73725 1.74131 Alpha virt. eigenvalues -- 1.76643 1.79789 1.80353 1.83034 1.84577 Alpha virt. eigenvalues -- 1.85310 1.96407 1.97141 1.98553 1.99001 Alpha virt. eigenvalues -- 1.99598 2.03669 2.04282 2.14841 2.37871 Alpha virt. eigenvalues -- 2.42501 2.72806 2.80242 3.77363 3.89101 Alpha virt. eigenvalues -- 4.08374 4.37728 4.90061 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -89.19359 -24.77410 -24.77410 -24.70209 -24.70209 1 1 S 1S 0.99613 0.00001 0.00000 0.00000 0.00000 2 2S 0.01486 0.00004 0.00000 0.00002 0.00000 3 2PX 0.00000 0.00000 -0.00016 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00014 5 2PZ -0.00016 0.00010 0.00000 0.00001 0.00000 6 3S -0.02391 -0.00020 0.00000 -0.00079 0.00000 7 3PX 0.00000 0.00000 0.00059 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00026 9 3PZ 0.00014 -0.00035 0.00000 -0.00005 0.00000 10 4S 0.00194 -0.00242 0.00000 -0.00111 0.00000 11 4PX 0.00000 0.00000 -0.00055 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00164 13 4PZ 0.00032 0.00119 0.00000 0.00031 0.00000 14 5XX 0.00854 0.00069 0.00000 0.00025 0.00000 15 5YY 0.00850 0.00015 0.00000 0.00114 0.00000 16 5ZZ 0.00854 0.00056 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0.00000 71 72 73 74 75 71 3PX 0.31652 72 3PY 0.00000 0.41878 73 3PZ 0.00000 0.00000 0.35900 74 4XX 0.00000 0.00000 0.00000 0.00380 75 4YY 0.00000 0.00000 0.00000 0.00012 0.00061 76 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00011 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 4ZZ 0.00265 77 4XY 0.00000 0.00122 78 4XZ 0.00000 0.00000 0.00144 79 4YZ 0.00000 0.00000 0.00000 0.00080 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.98996 3 2PX 1.98647 4 2PY 1.98696 5 2PZ 1.98948 6 3S 1.57168 7 3PX 0.59564 8 3PY 0.68706 9 3PZ 0.91837 10 4S 0.32082 11 4PX 0.11848 12 4PY 0.04330 13 4PZ 0.17780 14 5XX 0.03703 15 5YY 0.06596 16 5ZZ 0.01977 17 5XY 0.05325 18 5XZ 0.07302 19 5YZ 0.04664 20 2 F 1S 1.99317 21 2S 0.95330 22 2PX 1.14844 23 2PY 0.96298 24 2PZ 1.17396 25 3S 0.96977 26 3PX 0.75543 27 3PY 0.60265 28 3PZ 0.76322 29 4XX 0.00755 30 4YY 0.03721 31 4ZZ 0.00697 32 4XY 0.00320 33 4XZ 0.00029 34 4YZ 0.00337 35 3 F 1S 1.99317 36 2S 0.95330 37 2PX 1.14844 38 2PY 0.96298 39 2PZ 1.17396 40 3S 0.96977 41 3PX 0.75543 42 3PY 0.60265 43 3PZ 0.76322 44 4XX 0.00755 45 4YY 0.03721 46 4ZZ 0.00697 47 4XY 0.00320 48 4XZ 0.00029 49 4YZ 0.00337 50 4 F 1S 1.99317 51 2S 0.96865 52 2PX 1.01361 53 2PY 1.20502 54 2PZ 1.06547 55 3S 0.94168 56 3PX 0.62015 57 3PY 0.73771 58 3PZ 0.65993 59 4XX 0.03049 60 4YY 0.00901 61 4ZZ 0.02267 62 4XY 0.00280 63 4XZ 0.00613 64 4YZ 0.00181 65 5 F 1S 1.99317 66 2S 0.96865 67 2PX 1.01361 68 2PY 1.20502 69 2PZ 1.06547 70 3S 0.94168 71 3PX 0.62015 72 3PY 0.73771 73 3PZ 0.65993 74 4XX 0.03049 75 4YY 0.00901 76 4ZZ 0.02267 77 4XY 0.00280 78 4XZ 0.00613 79 4YZ 0.00181 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120458 0.097618 0.097618 0.182340 0.182340 2 F 0.097618 9.331341 0.001148 -0.024295 -0.024295 3 F 0.097618 0.001148 9.331341 -0.024295 -0.024295 4 F 0.182340 -0.024295 -0.024295 9.155844 -0.011297 5 F 0.182340 -0.024295 -0.024295 -0.011297 9.155844 Mulliken charges: 1 1 S 1.319626 2 F -0.381516 3 F -0.381516 4 F -0.278297 5 F -0.278297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319626 2 F -0.381516 3 F -0.381516 4 F -0.278297 5 F -0.278297 APT charges: 1 1 S 2.216075 2 F -0.629889 3 F -0.629889 4 F -0.478148 5 F -0.478148 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.216075 2 F -0.629889 3 F -0.629889 4 F -0.478148 5 F -0.478148 Electronic spatial extent (au): = 387.1317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8849 Tot= 0.8849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7803 YY= -36.2660 ZZ= -30.0521 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5858 YY= -3.8999 ZZ= 2.3140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2129 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0905 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0176 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.3253 YYYY= -194.6503 ZZZZ= -57.3211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0422 XXZZ= -26.2536 YYZZ= -40.3821 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928429935987D+02 E-N=-2.482209742270D+03 KE= 7.933113472313D+02 Symmetry A1 KE= 5.090210870049D+02 Symmetry A2 KE= 1.280163461205D+01 Symmetry B1 KE= 1.359806130561D+02 Symmetry B2 KE= 1.355080125582D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.193591 120.983401 2 (A1)--O -24.774103 37.079452 3 (B1)--O -24.774103 37.082612 4 (A1)--O -24.702086 37.083750 5 (B2)--O -24.702085 37.079132 6 (A1)--O -8.213856 18.536907 7 (B1)--O -6.179484 17.518738 8 (B2)--O -6.178070 17.518044 9 (A1)--O -6.171832 17.533423 10 (A1)--O -1.322217 3.341332 11 (B1)--O -1.260524 3.824801 12 (B2)--O -1.194301 3.712498 13 (A1)--O -1.179601 3.941008 14 (A1)--O -0.789676 3.585978 15 (B1)--O -0.615995 3.064769 16 (B2)--O -0.594263 2.950556 17 (A1)--O -0.579427 2.649095 18 (A2)--O -0.508321 2.925595 19 (A1)--O -0.491147 3.199887 20 (B2)--O -0.475841 3.098710 21 (B1)--O -0.473627 3.271747 22 (A1)--O -0.425660 3.181557 23 (B1)--O -0.417044 3.227640 24 (B2)--O -0.405727 3.395067 25 (A2)--O -0.397684 3.475222 26 (A1)--O -0.342801 3.394754 27 (B1)--V -0.079389 3.048825 28 (A1)--V -0.007797 4.484433 29 (B2)--V 0.058471 4.005851 30 (A1)--V 0.253489 1.927042 31 (B1)--V 0.299561 2.387534 32 (B2)--V 0.302582 2.029827 33 (A1)--V 0.305860 1.755450 34 (A2)--V 0.541667 2.837215 35 (B2)--V 0.568987 2.840997 36 (A1)--V 0.578294 2.825477 37 (B1)--V 0.808501 3.024738 38 (A1)--V 0.842823 3.162131 39 (A1)--V 1.079476 3.651490 40 (A2)--V 1.094561 4.162452 41 (B1)--V 1.105446 3.901735 42 (B2)--V 1.124573 4.178015 43 (A1)--V 1.126914 4.034711 44 (A1)--V 1.179914 4.309797 45 (B1)--V 1.187324 4.257733 46 (B2)--V 1.197625 3.960721 47 (A1)--V 1.292282 4.385200 48 (B1)--V 1.304778 4.261933 49 (A2)--V 1.343914 4.425397 50 (B2)--V 1.418980 4.235121 51 (B1)--V 1.448357 3.488844 52 (A1)--V 1.456348 3.181840 53 (A1)--V 1.730123 2.899672 54 (A2)--V 1.733319 2.782963 55 (B2)--V 1.737252 2.771119 56 (B1)--V 1.741309 2.925656 57 (B2)--V 1.766432 3.260207 58 (A2)--V 1.797892 2.848103 59 (B1)--V 1.803533 3.096984 60 (A1)--V 1.830337 2.846677 61 (B1)--V 1.845774 2.907298 62 (B2)--V 1.853104 2.877584 63 (A1)--V 1.964069 3.496218 64 (A1)--V 1.971415 3.374425 65 (B2)--V 1.985530 3.469761 66 (A2)--V 1.990013 3.212705 67 (B1)--V 1.995980 3.402513 68 (A2)--V 2.036691 3.470045 69 (B2)--V 2.042816 3.713198 70 (A1)--V 2.148409 3.723514 71 (B2)--V 2.378710 5.437873 72 (A1)--V 2.425007 6.440682 73 (B1)--V 2.728062 5.658360 74 (A1)--V 2.802421 5.537045 75 (A1)--V 3.773628 10.834612 76 (B1)--V 3.891009 11.143862 77 (A1)--V 4.083743 12.007208 78 (B2)--V 4.377281 12.540710 79 (A1)--V 4.900608 13.974204 Total kinetic energy from orbitals= 7.933113472313D+02 Exact polarizability: 22.021 0.000 27.661 0.000 0.000 17.250 Approx polarizability: 36.430 0.000 46.006 0.000 0.000 24.817 ******************************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: sf4 optimisation Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.79800 2 S 1 S Cor( 2S) 1.99997 -10.53580 3 S 1 S Val( 3S) 1.69048 -0.73067 4 S 1 S Ryd( 4S) 0.02230 0.44106 5 S 1 S Ryd( 5S) 0.00002 3.87377 6 S 1 px Cor( 2p) 1.99998 -6.17494 7 S 1 px Val( 3p) 0.54301 -0.24868 8 S 1 px Ryd( 4p) 0.01208 0.32358 9 S 1 py Cor( 2p) 1.99998 -6.17339 10 S 1 py Val( 3p) 0.60185 -0.20090 11 S 1 py Ryd( 4p) 0.00774 0.38938 12 S 1 pz Cor( 2p) 1.99998 -6.16901 13 S 1 pz Val( 3p) 1.03498 -0.28529 14 S 1 pz Ryd( 4p) 0.00795 0.33407 15 S 1 dxy Ryd( 3d) 0.01745 0.64394 16 S 1 dxz Ryd( 3d) 0.01514 0.85410 17 S 1 dyz Ryd( 3d) 0.01579 0.65310 18 S 1 dx2y2 Ryd( 3d) 0.02989 0.83632 19 S 1 dz2 Ryd( 3d) 0.01810 0.68774 20 F 2 S Cor( 1S) 1.99998 -24.53126 21 F 2 S Val( 2S) 1.94396 -1.27380 22 F 2 S Ryd( 3S) 0.00100 1.80844 23 F 2 S Ryd( 4S) 0.00005 3.88498 24 F 2 px Val( 2p) 1.93152 -0.41128 25 F 2 px Ryd( 3p) 0.00018 1.26871 26 F 2 py Val( 2p) 1.68970 -0.43221 27 F 2 py Ryd( 3p) 0.00026 1.64612 28 F 2 pz Val( 2p) 1.96490 -0.41218 29 F 2 pz Ryd( 3p) 0.00015 1.28426 30 F 2 dxy Ryd( 3d) 0.00159 1.89577 31 F 2 dxz Ryd( 3d) 0.00004 1.86155 32 F 2 dyz Ryd( 3d) 0.00157 1.89433 33 F 2 dx2y2 Ryd( 3d) 0.00158 2.14941 34 F 2 dz2 Ryd( 3d) 0.00056 1.94069 35 F 3 S Cor( 1S) 1.99998 -24.53126 36 F 3 S Val( 2S) 1.94396 -1.27380 37 F 3 S Ryd( 3S) 0.00100 1.80844 38 F 3 S Ryd( 4S) 0.00005 3.88498 39 F 3 px Val( 2p) 1.93152 -0.41128 40 F 3 px Ryd( 3p) 0.00018 1.26871 41 F 3 py Val( 2p) 1.68970 -0.43221 42 F 3 py Ryd( 3p) 0.00026 1.64612 43 F 3 pz Val( 2p) 1.96490 -0.41218 44 F 3 pz Ryd( 3p) 0.00015 1.28426 45 F 3 dxy Ryd( 3d) 0.00159 1.89577 46 F 3 dxz Ryd( 3d) 0.00004 1.86155 47 F 3 dyz Ryd( 3d) 0.00157 1.89433 48 F 3 dx2y2 Ryd( 3d) 0.00158 2.14941 49 F 3 dz2 Ryd( 3d) 0.00056 1.94069 50 F 4 S Cor( 1S) 1.99998 -24.58824 51 F 4 S Val( 2S) 1.92897 -1.34447 52 F 4 S Ryd( 3S) 0.00111 1.79619 53 F 4 S Ryd( 4S) 0.00026 3.08495 54 F 4 px Val( 2p) 1.74425 -0.48982 55 F 4 px Ryd( 3p) 0.00015 2.01432 56 F 4 py Val( 2p) 1.96627 -0.47227 57 F 4 py Ryd( 3p) 0.00050 1.28101 58 F 4 pz Val( 2p) 1.80540 -0.48497 59 F 4 pz Ryd( 3p) 0.00028 1.49707 60 F 4 dxy Ryd( 3d) 0.00131 1.83974 61 F 4 dxz Ryd( 3d) 0.00208 2.19450 62 F 4 dyz Ryd( 3d) 0.00087 1.81444 63 F 4 dx2y2 Ryd( 3d) 0.00146 1.97096 64 F 4 dz2 Ryd( 3d) 0.00168 1.85535 65 F 5 S Cor( 1S) 1.99998 -24.58824 66 F 5 S Val( 2S) 1.92897 -1.34447 67 F 5 S Ryd( 3S) 0.00111 1.79619 68 F 5 S Ryd( 4S) 0.00026 3.08495 69 F 5 px Val( 2p) 1.74425 -0.48982 70 F 5 px Ryd( 3p) 0.00015 2.01432 71 F 5 py Val( 2p) 1.96627 -0.47227 72 F 5 py Ryd( 3p) 0.00050 1.28101 73 F 5 pz Val( 2p) 1.80540 -0.48497 74 F 5 pz Ryd( 3p) 0.00028 1.49707 75 F 5 dxy Ryd( 3d) 0.00131 1.83974 76 F 5 dxz Ryd( 3d) 0.00208 2.19450 77 F 5 dyz Ryd( 3d) 0.00087 1.81444 78 F 5 dx2y2 Ryd( 3d) 0.00146 1.97096 79 F 5 dz2 Ryd( 3d) 0.00168 1.85535 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.98329 9.99991 3.87032 0.14648 14.01671 F 2 -0.53705 1.99998 7.53007 0.00700 9.53705 F 3 -0.53705 1.99998 7.53007 0.00700 9.53705 F 4 -0.45459 1.99998 7.44489 0.00972 9.45459 F 5 -0.45459 1.99998 7.44489 0.00972 9.45459 ======================================================================= * Total * 0.00000 17.99983 33.82026 0.17991 52.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82026 ( 99.4713% of 34) Natural Minimal Basis 51.82009 ( 99.6540% of 52) Natural Rydberg Basis 0.17991 ( 0.3460% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03) F 2 [core]2S( 1.94)2p( 5.59)3d( 0.01) F 3 [core]2S( 1.94)2p( 5.59)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.52)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.32182 0.67818 9 4 0 13 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99983 ( 99.999% of 18) Valence Lewis 33.32199 ( 98.006% of 34) ================== ============================ Total Lewis 51.32182 ( 98.696% of 52) ----------------------------------------------------- Valence non-Lewis 0.57708 ( 1.110% of 52) Rydberg non-Lewis 0.10110 ( 0.194% of 52) ================== ============================ Total non-Lewis 0.67818 ( 1.304% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91597) BD ( 1) S 1 - F 2 ( 15.50%) 0.3937* S 1 s( 7.04%)p 8.47( 59.66%)d 4.73( 33.30%) 0.0000 0.0000 -0.1870 0.1882 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0518 0.0000 0.2670 0.1621 0.0000 0.0000 0.0313 0.5158 0.2568 ( 84.50%) 0.9193* F 2 s( 14.61%)p 5.84( 85.27%)d 0.01( 0.12%) 0.0000 -0.3821 -0.0110 0.0035 0.0000 0.0000 0.9233 -0.0022 -0.0109 -0.0008 0.0000 0.0000 0.0000 0.0298 0.0176 2. (1.91597) BD ( 1) S 1 - F 3 ( 15.50%) 0.3937* S 1 s( 7.04%)p 8.47( 59.66%)d 4.73( 33.30%) 0.0000 0.0000 0.1870 -0.1882 0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0518 0.0000 -0.2670 -0.1621 0.0000 0.0000 0.0313 -0.5158 -0.2568 ( 84.50%) 0.9193* F 3 s( 14.61%)p 5.84( 85.27%)d 0.01( 0.12%) 0.0000 0.3821 0.0110 -0.0035 0.0000 0.0000 0.9233 -0.0022 0.0109 0.0008 0.0000 0.0000 0.0000 -0.0298 -0.0176 3. (1.95074) BD ( 1) S 1 - F 4 ( 22.17%) 0.4709* S 1 s( 8.54%)p 9.33( 79.63%)d 1.39( 11.83%) 0.0000 0.0000 -0.2919 0.0135 0.0009 0.0000 -0.6943 0.0657 0.0000 0.0000 0.0000 0.0000 0.5470 -0.1032 0.0000 0.1166 0.0000 -0.2933 -0.1369 ( 77.83%) 0.8822* F 4 s( 15.33%)p 5.51( 84.49%)d 0.01( 0.18%) 0.0000 -0.3915 -0.0033 0.0002 0.7075 -0.0018 0.0000 0.0000 -0.5868 0.0029 0.0000 0.0350 0.0000 -0.0233 -0.0033 4. (1.95074) BD ( 1) S 1 - F 5 ( 22.17%) 0.4709* S 1 s( 8.54%)p 9.33( 79.63%)d 1.39( 11.83%) 0.0000 0.0000 0.2919 -0.0135 -0.0009 0.0000 -0.6943 0.0657 0.0000 0.0000 0.0000 0.0000 -0.5470 0.1032 0.0000 0.1166 0.0000 0.2933 0.1369 ( 77.83%) 0.8822* F 5 s( 15.33%)p 5.51( 84.49%)d 0.01( 0.18%) 0.0000 0.3915 0.0033 -0.0002 0.7075 -0.0018 0.0000 0.0000 0.5868 -0.0029 0.0000 0.0350 0.0000 0.0233 0.0033 5. (2.00000) CR ( 1) S 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 6. (1.99997) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99826) LP ( 1) S 1 s( 75.64%)p 0.32( 24.24%)d 0.00( 0.12%) 0.0000 0.0000 0.8692 0.0279 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4909 0.0383 0.0000 0.0000 0.0000 0.0310 0.0155 15. (1.99784) LP ( 1) F 2 s( 81.23%)p 0.23( 18.76%)d 0.00( 0.00%) 0.0000 0.9013 -0.0031 0.0010 0.0000 0.0000 0.3702 -0.0049 -0.2250 -0.0002 0.0000 0.0000 0.0060 0.0026 0.0008 16. (1.96477) LP ( 2) F 2 s( 4.16%)p23.02( 95.77%)d 0.02( 0.07%) -0.0001 0.2039 -0.0032 0.0002 0.0000 0.0000 0.0958 0.0002 0.9739 0.0021 0.0000 0.0000 -0.0267 0.0016 0.0024 17. (1.93308) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0283 0.0024 0.0000 0.0000 0.0000 18. (1.99784) LP ( 1) F 3 s( 81.23%)p 0.23( 18.76%)d 0.00( 0.00%) 0.0000 0.9013 -0.0031 0.0010 0.0000 0.0000 -0.3702 0.0049 -0.2250 -0.0002 0.0000 0.0000 -0.0060 0.0026 0.0008 19. (1.96477) LP ( 2) F 3 s( 4.16%)p23.02( 95.77%)d 0.02( 0.07%) -0.0001 0.2039 -0.0032 0.0002 0.0000 0.0000 -0.0958 -0.0002 0.9739 0.0021 0.0000 0.0000 0.0267 0.0016 0.0024 20. (1.93308) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0005 0.0000 0.0000 0.0000 0.0000 0.0283 0.0024 0.0000 0.0000 0.0000 21. (1.99766) LP ( 1) F 4 s( 84.34%)p 0.19( 15.66%)d 0.00( 0.00%) 0.0000 0.9183 -0.0016 -0.0004 0.2616 0.0001 0.0000 0.0000 -0.2969 0.0007 0.0000 0.0051 0.0000 -0.0013 -0.0019 22. (1.96831) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 -0.0249 0.0000 0.0203 0.0000 0.0000 23. (1.93350) LP ( 3) F 4 s( 0.33%)p99.99( 99.56%)d 0.35( 0.11%) -0.0001 0.0566 -0.0067 -0.0006 0.6553 0.0024 0.0000 0.0000 0.7524 0.0016 0.0000 -0.0068 0.0000 -0.0166 0.0284 24. (1.99766) LP ( 1) F 5 s( 84.34%)p 0.19( 15.66%)d 0.00( 0.00%) 0.0000 0.9183 -0.0016 -0.0004 -0.2616 -0.0001 0.0000 0.0000 -0.2969 0.0007 0.0000 -0.0051 0.0000 -0.0013 -0.0019 25. (1.96831) LP ( 2) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 0.0249 0.0000 0.0203 0.0000 0.0000 26. (1.93350) LP ( 3) F 5 s( 0.33%)p99.99( 99.56%)d 0.35( 0.11%) -0.0001 0.0566 -0.0067 -0.0006 -0.6553 -0.0024 0.0000 0.0000 0.7524 0.0016 0.0000 0.0068 0.0000 -0.0166 0.0284 27. (0.02981) RY*( 1) S 1 s( 0.00%)p 1.00( 52.16%)d 0.92( 47.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1822 0.6988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6917 0.0000 0.0000 0.0000 28. (0.01800) RY*( 2) S 1 s( 21.03%)p 0.20( 4.13%)d 3.56( 74.85%) 0.0000 0.0000 0.0359 0.4571 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0711 -0.1903 0.0000 0.0000 0.0000 -0.4307 0.7503 29. (0.01745) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.01542) RY*( 4) S 1 s( 0.00%)p 1.00( 8.28%)d11.07( 91.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0632 0.2808 0.0000 0.0000 0.0000 0.0000 0.0000 0.9577 0.0000 0.0000 31. (0.00554) RY*( 5) S 1 s( 0.00%)p 1.00( 91.91%)d 0.09( 8.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0577 0.9570 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2844 0.0000 0.0000 32. (0.00488) RY*( 6) S 1 s( 34.73%)p 1.26( 43.82%)d 0.62( 21.45%) 0.0000 0.0000 0.0517 0.5859 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0768 -0.6575 0.0000 0.0000 0.0000 0.2467 -0.3919 33. (0.00139) RY*( 7) S 1 s( 0.00%)p 1.00( 50.56%)d 0.98( 49.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.7092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7031 0.0000 0.0000 0.0000 34. (0.00025) RY*( 8) S 1 s( 39.56%)p 1.14( 45.06%)d 0.39( 15.38%) 0.0000 0.0000 0.0110 0.5956 0.2018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0813 0.6663 0.0000 0.0000 0.0000 -0.2165 -0.3270 35. (0.00001) RY*( 9) S 1 s( 97.89%)p 0.01( 1.26%)d 0.01( 0.85%) 36. (0.00103) RY*( 1) F 2 s( 73.55%)p 0.23( 16.80%)d 0.13( 9.65%) 0.0000 -0.0001 0.8540 0.0792 0.0000 0.0000 0.0018 -0.3865 0.0083 0.1361 0.0000 0.0000 0.2324 0.2011 0.0446 37. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 78.27%)d 0.28( 21.73%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8847 0.0000 0.0000 0.0000 0.0000 -0.3360 -0.3230 0.0000 0.0000 0.0000 38. (0.00021) RY*( 3) F 2 s( 8.55%)p 6.06( 51.82%)d 4.64( 39.63%) 0.0000 -0.0064 -0.0626 0.2855 0.0000 0.0000 0.0131 -0.3520 -0.0114 0.6277 0.0000 0.0000 -0.4064 -0.4303 -0.2144 39. (0.00008) RY*( 4) F 2 s( 27.64%)p 1.25( 34.46%)d 1.37( 37.90%) 40. (0.00006) RY*( 5) F 2 s( 13.15%)p 5.30( 69.63%)d 1.31( 17.22%) 41. (0.00003) RY*( 6) F 2 s( 1.84%)p 0.93( 1.71%)d52.46( 96.45%) 42. (0.00001) RY*( 7) F 2 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 43. (0.00002) RY*( 8) F 2 s( 0.00%)p 1.00( 12.76%)d 6.84( 87.24%) 44. (0.00000) RY*( 9) F 2 s( 70.30%)p 0.36( 25.12%)d 0.07( 4.58%) 45. (0.00000) RY*(10) F 2 s( 4.97%)p 0.13( 0.65%)d19.00( 94.38%) 46. (0.00103) RY*( 1) F 3 s( 73.55%)p 0.23( 16.80%)d 0.13( 9.65%) 0.0000 -0.0001 0.8540 0.0792 0.0000 0.0000 -0.0018 0.3865 0.0083 0.1361 0.0000 0.0000 -0.2324 0.2011 0.0446 47. (0.00023) RY*( 2) F 3 s( 0.00%)p 1.00( 78.27%)d 0.28( 21.73%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8847 0.0000 0.0000 0.0000 0.0000 0.3360 -0.3230 0.0000 0.0000 0.0000 48. (0.00021) RY*( 3) F 3 s( 8.55%)p 6.06( 51.82%)d 4.64( 39.63%) 0.0000 -0.0064 -0.0626 0.2855 0.0000 0.0000 -0.0131 0.3520 -0.0114 0.6277 0.0000 0.0000 0.4064 -0.4303 -0.2144 49. (0.00008) RY*( 4) F 3 s( 27.64%)p 1.25( 34.46%)d 1.37( 37.90%) 50. (0.00006) RY*( 5) F 3 s( 13.15%)p 5.30( 69.63%)d 1.31( 17.22%) 51. (0.00003) RY*( 6) F 3 s( 1.84%)p 0.93( 1.71%)d52.46( 96.45%) 52. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 53. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 12.76%)d 6.84( 87.24%) 54. (0.00000) RY*( 9) F 3 s( 70.30%)p 0.36( 25.12%)d 0.07( 4.58%) 55. (0.00000) RY*(10) F 3 s( 4.97%)p 0.13( 0.65%)d19.00( 94.38%) 56. (0.00103) RY*( 1) F 4 s( 93.76%)p 0.03( 2.59%)d 0.04( 3.66%) 0.0000 0.0008 0.9660 -0.0669 0.0036 -0.0513 0.0000 0.0000 -0.0001 -0.1523 0.0000 0.0617 0.0000 0.0153 0.1804 57. (0.00058) RY*( 2) F 4 s( 0.00%)p 1.00( 85.79%)d 0.17( 14.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9261 0.0000 0.0000 -0.3365 0.0000 0.1701 0.0000 0.0000 58. (0.00051) RY*( 3) F 4 s( 50.94%)p 0.95( 48.23%)d 0.02( 0.83%) 0.0000 0.0000 0.1559 0.6965 0.0021 -0.1894 0.0000 0.0000 0.0005 0.6682 0.0000 -0.0790 0.0000 0.0190 -0.0409 59. (0.00021) RY*( 4) F 4 s( 1.74%)p35.57( 61.93%)d20.87( 36.33%) 0.0000 -0.0027 -0.0818 0.1035 0.0163 -0.7252 0.0000 0.0000 0.0047 -0.3051 0.0000 0.0868 0.0000 0.5926 -0.0676 60. (0.00006) RY*( 5) F 4 s( 5.50%)p 0.97( 5.35%)d16.20( 89.14%) 61. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 62. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 63. (0.00002) RY*( 8) F 4 s( 0.84%)p42.71( 35.80%)d75.60( 63.37%) 64. (0.00000) RY*( 9) F 4 s( 45.88%)p 0.98( 45.15%)d 0.20( 8.97%) 65. (0.00001) RY*(10) F 4 s( 1.36%)p 0.91( 1.24%)d71.77( 97.41%) 66. (0.00103) RY*( 1) F 5 s( 93.76%)p 0.03( 2.59%)d 0.04( 3.66%) 0.0000 0.0008 0.9660 -0.0669 -0.0036 0.0513 0.0000 0.0000 -0.0001 -0.1523 0.0000 -0.0617 0.0000 0.0153 0.1804 67. (0.00058) RY*( 2) F 5 s( 0.00%)p 1.00( 85.79%)d 0.17( 14.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9261 0.0000 0.0000 0.3365 0.0000 0.1701 0.0000 0.0000 68. (0.00051) RY*( 3) F 5 s( 50.94%)p 0.95( 48.23%)d 0.02( 0.83%) 0.0000 0.0000 0.1559 0.6965 -0.0021 0.1894 0.0000 0.0000 0.0005 0.6682 0.0000 0.0790 0.0000 0.0190 -0.0409 69. (0.00021) RY*( 4) F 5 s( 1.74%)p35.57( 61.93%)d20.87( 36.33%) 0.0000 -0.0027 -0.0818 0.1035 -0.0163 0.7252 0.0000 0.0000 0.0047 -0.3051 0.0000 -0.0868 0.0000 0.5926 -0.0676 70. (0.00006) RY*( 5) F 5 s( 5.50%)p 0.97( 5.35%)d16.20( 89.14%) 71. (0.00005) RY*( 6) F 5 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 72. (0.00003) RY*( 7) F 5 s( 0.00%)p 1.00( 13.55%)d 6.38( 86.45%) 73. (0.00002) RY*( 8) F 5 s( 0.84%)p42.71( 35.80%)d75.60( 63.37%) 74. (0.00000) RY*( 9) F 5 s( 45.88%)p 0.98( 45.15%)d 0.20( 8.97%) 75. (0.00001) RY*(10) F 5 s( 1.36%)p 0.91( 1.24%)d71.77( 97.41%) 76. (0.13322) BD*( 1) S 1 - F 2 ( 84.50%) 0.9193* S 1 s( 7.04%)p 8.47( 59.66%)d 4.73( 33.30%) 0.0000 0.0000 -0.1870 0.1882 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0518 0.0000 0.2670 0.1621 0.0000 0.0000 0.0313 0.5158 0.2568 ( 15.50%) -0.3937* F 2 s( 14.61%)p 5.84( 85.27%)d 0.01( 0.12%) 0.0000 -0.3821 -0.0110 0.0035 0.0000 0.0000 0.9233 -0.0022 -0.0109 -0.0008 0.0000 0.0000 0.0000 0.0298 0.0176 77. (0.13322) BD*( 1) S 1 - F 3 ( 84.50%) 0.9193* S 1 s( 7.04%)p 8.47( 59.66%)d 4.73( 33.30%) 0.0000 0.0000 0.1870 -0.1882 0.0035 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0518 0.0000 -0.2670 -0.1621 0.0000 0.0000 0.0313 -0.5158 -0.2568 ( 15.50%) -0.3937* F 3 s( 14.61%)p 5.84( 85.27%)d 0.01( 0.12%) 0.0000 0.3821 0.0110 -0.0035 0.0000 0.0000 0.9233 -0.0022 0.0109 0.0008 0.0000 0.0000 0.0000 -0.0298 -0.0176 78. (0.15533) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.33( 79.63%)d 1.39( 11.83%) 0.0000 0.0000 -0.2919 0.0135 0.0009 0.0000 -0.6943 0.0657 0.0000 0.0000 0.0000 0.0000 0.5470 -0.1032 0.0000 0.1166 0.0000 -0.2933 -0.1369 ( 22.17%) -0.4709* F 4 s( 15.33%)p 5.51( 84.49%)d 0.01( 0.18%) 0.0000 -0.3915 -0.0033 0.0002 0.7075 -0.0018 0.0000 0.0000 -0.5868 0.0029 0.0000 0.0350 0.0000 -0.0233 -0.0033 79. (0.15533) BD*( 1) S 1 - F 5 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.33( 79.63%)d 1.39( 11.83%) 0.0000 0.0000 0.2919 -0.0135 -0.0009 0.0000 -0.6943 0.0657 0.0000 0.0000 0.0000 0.0000 -0.5470 0.1032 0.0000 0.1166 0.0000 0.2933 0.1369 ( 22.17%) -0.4709* F 5 s( 15.33%)p 5.51( 84.49%)d 0.01( 0.18%) 0.0000 0.3915 0.0033 -0.0002 0.7075 -0.0018 0.0000 0.0000 0.5868 -0.0029 0.0000 0.0350 0.0000 0.0233 0.0033 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 ======================================================================================== 1. BD ( 1) S 1 - F 2 94.3 90.0 56.7 270.0 150.9 89.3 270.0 3.5 2. BD ( 1) S 1 - F 3 94.3 270.0 56.7 90.0 150.9 89.3 90.0 3.5 3. BD ( 1) S 1 - F 4 129.0 0.0 125.2 0.0 3.8 -- -- -- 4. BD ( 1) S 1 - F 5 129.0 180.0 125.2 180.0 3.8 -- -- -- 16. LP ( 2) F 2 -- -- 5.6 90.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 5.6 270.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 41.1 0.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 90.0 90.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 41.1 180.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 94.3 90.0 56.7 270.0 150.9 89.3 270.0 3.5 77. BD*( 1) S 1 - F 3 94.3 270.0 56.7 90.0 150.9 89.3 90.0 3.5 78. BD*( 1) S 1 - F 4 129.0 0.0 125.2 0.0 3.8 -- -- -- 79. BD*( 1) S 1 - F 5 129.0 180.0 125.2 180.0 3.8 -- -- -- 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 1. BD ( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.81 1.25 0.029 1. BD ( 1) S 1 - F 2 / 56. RY*( 1) F 4 0.78 2.52 0.040 1. BD ( 1) S 1 - F 2 / 66. RY*( 1) F 5 0.78 2.52 0.040 1. BD ( 1) S 1 - F 2 / 76. BD*( 1) S 1 - F 2 2.54 0.96 0.045 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 48.29 0.96 0.194 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 18.25 0.77 0.108 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.81 1.25 0.029 2. BD ( 1) S 1 - F 3 / 56. RY*( 1) F 4 0.78 2.52 0.040 2. BD ( 1) S 1 - F 3 / 66. RY*( 1) F 5 0.78 2.52 0.040 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 48.29 0.96 0.194 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 2.54 0.96 0.045 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 18.25 0.77 0.108 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.69 1.41 0.028 3. BD ( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 24.78 1.13 0.152 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 24.78 1.13 0.152 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.69 1.41 0.028 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 24.78 1.13 0.152 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 24.78 1.13 0.152 10. CR ( 1) F 2 / 77. BD*( 1) S 1 - F 3 1.90 24.80 0.200 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.90 24.80 0.200 12. CR ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.52 24.85 0.105 12. CR ( 1) F 4 / 77. BD*( 1) S 1 - F 3 0.52 24.85 0.105 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 0.52 24.85 0.105 13. CR ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.52 24.85 0.105 14. LP ( 1) S 1 / 36. RY*( 1) F 2 0.60 2.55 0.035 14. LP ( 1) S 1 / 46. RY*( 1) F 3 0.60 2.55 0.035 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.91 0.76 0.024 14. LP ( 1) S 1 / 79. BD*( 1) S 1 - F 5 0.91 0.76 0.024 15. LP ( 1) F 2 / 31. RY*( 5) S 1 1.53 1.54 0.043 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 5.40 1.36 0.079 15. LP ( 1) F 2 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 0.73 1.18 0.027 16. LP ( 2) F 2 / 30. RY*( 4) S 1 3.84 1.05 0.057 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 2.99 0.71 0.042 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 1.46 0.53 0.026 17. LP ( 3) F 2 / 29. RY*( 3) S 1 3.46 1.06 0.055 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 17. LP ( 3) F 2 / 79. BD*( 1) S 1 - F 5 4.24 0.49 0.042 18. LP ( 1) F 3 / 31. RY*( 5) S 1 1.53 1.54 0.043 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 5.40 1.36 0.079 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.73 1.18 0.027 19. LP ( 2) F 3 / 30. RY*( 4) S 1 3.84 1.05 0.057 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 2.99 0.71 0.042 19. LP ( 2) F 3 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 1.46 0.53 0.026 20. LP ( 3) F 3 / 29. RY*( 3) S 1 3.46 1.06 0.055 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 20. LP ( 3) F 3 / 79. BD*( 1) S 1 - F 5 4.24 0.49 0.042 21. LP ( 1) F 4 / 32. RY*( 6) S 1 1.10 1.70 0.039 21. LP ( 1) F 4 / 33. RY*( 7) S 1 0.53 1.86 0.028 21. LP ( 1) F 4 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.49 1.12 0.047 22. LP ( 2) F 4 / 30. RY*( 4) S 1 1.01 1.07 0.030 22. LP ( 2) F 4 / 31. RY*( 5) S 1 0.56 0.91 0.020 22. LP ( 2) F 4 / 76. BD*( 1) S 1 - F 2 3.83 0.74 0.049 22. LP ( 2) F 4 / 77. BD*( 1) S 1 - F 3 3.83 0.74 0.049 23. LP ( 3) F 4 / 27. RY*( 1) S 1 0.84 0.92 0.025 23. LP ( 3) F 4 / 28. RY*( 2) S 1 4.08 1.05 0.059 23. LP ( 3) F 4 / 32. RY*( 6) S 1 0.65 0.99 0.023 23. LP ( 3) F 4 / 79. BD*( 1) S 1 - F 5 10.55 0.56 0.070 24. LP ( 1) F 5 / 32. RY*( 6) S 1 1.10 1.70 0.039 24. LP ( 1) F 5 / 33. RY*( 7) S 1 0.53 1.86 0.028 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 25. LP ( 2) F 5 / 29. RY*( 3) S 1 2.49 1.12 0.047 25. LP ( 2) F 5 / 30. RY*( 4) S 1 1.01 1.07 0.030 25. LP ( 2) F 5 / 31. RY*( 5) S 1 0.56 0.91 0.020 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 3.83 0.74 0.049 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 3.83 0.74 0.049 26. LP ( 3) F 5 / 27. RY*( 1) S 1 0.84 0.92 0.025 26. LP ( 3) F 5 / 28. RY*( 2) S 1 4.08 1.05 0.059 26. LP ( 3) F 5 / 32. RY*( 6) S 1 0.65 0.99 0.023 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 10.55 0.56 0.070 76. BD*( 1) S 1 - F 2 / 32. RY*( 6) S 1 0.73 0.24 0.045 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 5.30 0.29 0.135 77. BD*( 1) S 1 - F 3 / 32. RY*( 6) S 1 0.73 0.24 0.045 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 5.30 0.29 0.135 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.78 0.36 0.166 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 0.76 0.50 0.059 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.25 0.59 0.087 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.79 0.47 0.062 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 23.28 0.19 0.155 78. BD*( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 23.28 0.19 0.155 79. BD*( 1) S 1 - F 5 / 27. RY*( 1) S 1 8.78 0.36 0.166 79. BD*( 1) S 1 - F 5 / 28. RY*( 2) S 1 0.76 0.50 0.059 79. BD*( 1) S 1 - F 5 / 33. RY*( 7) S 1 1.25 0.59 0.087 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.79 0.47 0.062 79. BD*( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 23.28 0.19 0.155 79. BD*( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 23.28 0.19 0.155 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.91597 -0.69168 77(g),78(g),79(g),76(g) 34(g),56(v),66(v) 2. BD ( 1) S 1 - F 3 1.91597 -0.69168 76(g),78(g),79(g),77(g) 34(g),56(v),66(v) 3. BD ( 1) S 1 - F 4 1.95074 -0.85892 76(g),77(g),34(g) 4. BD ( 1) S 1 - F 5 1.95074 -0.85892 76(g),77(g),34(g) 5. CR ( 1) S 1 2.00000 -86.79800 6. CR ( 2) S 1 1.99997 -10.53578 7. CR ( 3) S 1 1.99998 -6.17494 8. CR ( 4) S 1 1.99998 -6.17339 9. CR ( 5) S 1 1.99998 -6.16901 10. CR ( 1) F 2 1.99998 -24.53141 77(v) 11. CR ( 1) F 3 1.99998 -24.53141 76(v) 12. CR ( 1) F 4 1.99998 -24.58838 76(v),77(v) 13. CR ( 1) F 5 1.99998 -24.58838 76(v),77(v) 14. LP ( 1) S 1 1.99826 -0.67774 78(g),79(g),36(v),46(v) 15. LP ( 1) F 2 1.99784 -1.09742 77(v),31(v),78(v),79(v) 16. LP ( 2) F 2 1.96477 -0.44803 30(v),77(v),78(v),79(v) 17. LP ( 3) F 2 1.93308 -0.41242 78(v),79(v),29(v) 18. LP ( 1) F 3 1.99784 -1.09742 76(v),31(v),78(v),79(v) 19. LP ( 2) F 3 1.96477 -0.44803 30(v),76(v),78(v),79(v) 20. LP ( 3) F 3 1.93308 -0.41242 78(v),79(v),29(v) 21. LP ( 1) F 4 1.99766 -1.18746 76(v),77(v),32(v),33(v) 22. LP ( 2) F 4 1.96831 -0.47384 76(v),77(v),29(v),30(v) 31(v) 23. LP ( 3) F 4 1.93350 -0.47854 79(v),28(v),27(v),32(v) 24. LP ( 1) F 5 1.99766 -1.18746 76(v),77(v),32(v),33(v) 25. LP ( 2) F 5 1.96831 -0.47384 76(v),77(v),29(v),30(v) 31(v) 26. LP ( 3) F 5 1.93350 -0.47854 78(v),28(v),27(v),32(v) 27. RY*( 1) S 1 0.02981 0.44277 28. RY*( 2) S 1 0.01800 0.57523 29. RY*( 3) S 1 0.01745 0.64394 30. RY*( 4) S 1 0.01542 0.59776 31. RY*( 5) S 1 0.00554 0.43982 32. RY*( 6) S 1 0.00488 0.50822 33. RY*( 7) S 1 0.00139 0.67430 34. RY*( 8) S 1 0.00025 0.55348 35. RY*( 9) S 1 0.00001 3.75588 36. RY*( 1) F 2 0.00103 1.87199 37. RY*( 2) F 2 0.00023 1.45823 38. RY*( 3) F 2 0.00021 1.90431 39. RY*( 4) F 2 0.00008 1.53733 40. RY*( 5) F 2 0.00006 1.72646 41. RY*( 6) F 2 0.00003 1.81386 42. RY*( 7) F 2 0.00001 1.80199 43. RY*( 8) F 2 0.00002 1.76695 44. RY*( 9) F 2 0.00000 3.82561 45. RY*( 10) F 2 0.00000 1.93156 46. RY*( 1) F 3 0.00103 1.87199 47. RY*( 2) F 3 0.00023 1.45823 48. RY*( 3) F 3 0.00021 1.90431 49. RY*( 4) F 3 0.00008 1.53733 50. RY*( 5) F 3 0.00006 1.72646 51. RY*( 6) F 3 0.00003 1.81386 52. RY*( 7) F 3 0.00001 1.80199 53. RY*( 8) F 3 0.00002 1.76695 54. RY*( 9) F 3 0.00000 3.82561 55. RY*( 10) F 3 0.00000 1.93156 56. RY*( 1) F 4 0.00103 1.83116 57. RY*( 2) F 4 0.00058 1.44000 58. RY*( 3) F 4 0.00051 2.03776 59. RY*( 4) F 4 0.00021 1.81654 60. RY*( 5) F 4 0.00006 2.05660 61. RY*( 6) F 4 0.00005 1.78022 62. RY*( 7) F 4 0.00003 1.71654 63. RY*( 8) F 4 0.00002 1.64350 64. RY*( 9) F 4 0.00000 2.92614 65. RY*( 10) F 4 0.00001 2.10606 66. RY*( 1) F 5 0.00103 1.83116 67. RY*( 2) F 5 0.00058 1.44000 68. RY*( 3) F 5 0.00051 2.03776 69. RY*( 4) F 5 0.00021 1.81654 70. RY*( 5) F 5 0.00006 2.05660 71. RY*( 6) F 5 0.00005 1.78022 72. RY*( 7) F 5 0.00003 1.71654 73. RY*( 8) F 5 0.00002 1.64350 74. RY*( 9) F 5 0.00000 2.92614 75. RY*( 10) F 5 0.00001 2.10606 76. BD*( 1) S 1 - F 2 0.13322 0.26639 77(g),78(g),79(g),34(g) 32(g) 77. BD*( 1) S 1 - F 3 0.13322 0.26639 76(g),78(g),79(g),34(g) 32(g) 78. BD*( 1) S 1 - F 4 0.15533 0.08012 79(g),76(g),77(g),27(g) 33(g),34(g),28(g) 79. BD*( 1) S 1 - F 5 0.15533 0.08012 78(g),76(g),77(g),27(g) 33(g),34(g),28(g) ------------------------------- Total Lewis 51.32182 ( 98.6958%) Valence non-Lewis 0.57708 ( 1.1098%) Rydberg non-Lewis 0.10110 ( 0.1944%) ------------------------------- Total unit 1 52.00000 (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 --- -0.0011 -0.0007 0.0024 4.8021 4.8042 8.6594 Low frequencies --- 189.0939 330.4428 435.0916 Diagonal vibrational polarizability: 7.9935038 21.2622108 6.5165143 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B1 A2 Frequencies -- 189.0939 330.4428 435.0916 Red. masses -- 19.0019 20.7742 18.9984 Frc consts -- 0.4003 1.3365 2.1190 IR Inten -- 0.4982 9.8822 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 -0.37 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.05 0.44 0.58 0.00 0.00 -0.42 0.00 0.00 3 9 0.00 -0.05 0.44 0.58 0.00 0.00 0.42 0.00 0.00 4 9 -0.36 0.00 -0.42 -0.27 0.00 0.16 0.00 -0.57 0.00 5 9 0.36 0.00 -0.42 -0.27 0.00 -0.16 0.00 0.57 0.00 4 5 6 A1 B2 A1 Frequencies -- 487.7919 495.7539 583.9904 Red. masses -- 21.1913 19.4894 19.0614 Frc consts -- 2.9708 2.8222 3.8302 IR Inten -- 20.4957 2.0555 2.7091 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.41 0.00 0.19 0.00 0.00 0.00 -0.07 2 9 0.00 0.10 0.37 0.00 0.36 0.29 0.00 0.68 -0.06 3 9 0.00 -0.10 0.37 0.00 0.36 -0.29 0.00 -0.68 -0.06 4 9 0.51 0.00 -0.03 0.00 -0.52 0.00 -0.13 0.00 0.12 5 9 -0.51 0.00 -0.03 0.00 -0.52 0.00 0.13 0.00 0.12 7 8 9 B2 B1 A1 Frequencies -- 806.7621 851.7992 866.9896 Red. masses -- 25.1437 23.0182 23.1305 Frc consts -- 9.6421 9.8400 10.2438 IR Inten -- 508.7970 149.8506 100.8237 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.69 0.00 0.56 0.00 0.00 0.00 0.00 0.56 2 9 0.00 -0.50 0.08 -0.01 0.00 0.00 0.00 0.19 -0.08 3 9 0.00 -0.50 -0.08 -0.01 0.00 0.00 0.00 -0.19 -0.08 4 9 0.00 -0.08 0.00 -0.46 0.00 0.37 0.38 0.00 -0.40 5 9 0.00 -0.08 0.00 -0.46 0.00 -0.37 -0.38 0.00 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 107.96568 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 286.19759 455.68085 585.76756 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30264 0.19008 0.14786 Rotational constants (GHZ): 6.30593 3.96054 3.08099 Zero-point vibrational energy 30192.0 (Joules/Mol) 7.21607 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.06 475.43 626.00 701.82 713.28 (Kelvin) 840.23 1160.75 1225.55 1247.40 Zero-point correction= 0.011500 (Hartree/Particle) Thermal correction to Energy= 0.016402 Thermal correction to Enthalpy= 0.017346 Thermal correction to Gibbs Free Energy= -0.016440 Sum of electronic and zero-point Energies= -797.448025 Sum of electronic and thermal Energies= -797.443122 Sum of electronic and thermal Enthalpies= -797.442178 Sum of electronic and thermal Free Energies= -797.475965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.293 16.183 71.110 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.947 Rotational 0.889 2.981 24.461 Vibrational 8.515 10.221 6.703 Vibration 1 0.633 1.855 2.237 Vibration 2 0.713 1.615 1.258 Vibration 3 0.796 1.394 0.842 Vibration 4 0.844 1.277 0.689 Vibration 5 0.851 1.259 0.669 Vibration 6 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.364815D+08 7.562072 17.412314 Total V=0 0.710367D+13 12.851483 29.591632 Vib (Bot) 0.167242D-04 -4.776654 -10.998653 Vib (Bot) 1 0.105877D+01 0.024800 0.057104 Vib (Bot) 2 0.565288D+00 -0.247730 -0.570420 Vib (Bot) 3 0.398869D+00 -0.399170 -0.919123 Vib (Bot) 4 0.340566D+00 -0.467799 -1.077147 Vib (Bot) 5 0.332769D+00 -0.477857 -1.100307 Vib (Bot) 6 0.259889D+00 -0.585212 -1.347500 Vib (V=0) 0.325654D+01 0.512756 1.180665 Vib (V=0) 1 0.167089D+01 0.222948 0.513357 Vib (V=0) 2 0.125469D+01 0.098535 0.226885 Vib (V=0) 3 0.113961D+01 0.056755 0.130683 Vib (V=0) 4 0.110497D+01 0.043349 0.099815 Vib (V=0) 5 0.110061D+01 0.041634 0.095867 Vib (V=0) 6 0.106351D+01 0.026741 0.061574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.440944D+08 7.644384 17.601844 Rotational 0.494701D+05 4.694342 10.809123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000001020 2 9 0.000148960 0.000000000 0.000004961 3 9 -0.000148960 0.000000000 0.000004961 4 9 0.000000000 0.000047514 -0.000004451 5 9 0.000000000 -0.000047514 -0.000004451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148960 RMS 0.000057145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148182 RMS 0.000064962 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24012 R2 0.02147 0.24012 R3 0.02111 0.02111 0.32077 R4 0.02111 0.02111 0.01016 0.32077 A1 0.00791 -0.01098 0.01064 -0.00108 0.07059 A2 0.01871 -0.02308 -0.00066 0.01425 -0.02725 A3 -0.01098 0.00791 0.01064 -0.00108 -0.03706 A4 -0.02308 0.01871 -0.00066 0.01425 0.02673 A5 -0.00174 -0.00174 0.00401 0.00595 0.02118 A6 -0.00307 -0.00307 0.02128 -0.00217 0.03353 A7 0.00493 0.00493 -0.00274 -0.02801 -0.00417 D1 0.01221 -0.01609 0.01051 0.00160 0.06518 D2 0.01609 -0.01221 -0.01051 -0.00160 0.03346 A2 A3 A4 A5 A6 A2 0.23315 A3 0.02673 0.07059 A4 -0.17093 -0.02725 0.23315 A5 0.03784 0.02118 0.03784 0.21587 A6 -0.00052 0.03353 -0.00052 0.04237 0.06706 A7 -0.05912 -0.00417 -0.05912 -0.06109 -0.00834 D1 0.01995 -0.03346 -0.01159 0.01707 0.03172 D2 0.01159 -0.06518 -0.01995 -0.01707 -0.03172 A7 D1 D2 A7 0.11564 D1 -0.01336 0.07001 D2 0.01336 0.03775 0.07001 ITU= 0 Eigenvalues --- 0.09082 0.12963 0.17205 0.23714 0.24382 Eigenvalues --- 0.29529 0.31780 0.35902 0.42228 Angle between quadratic step and forces= 11.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028149 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16122 -0.00015 0.00000 -0.00056 -0.00056 3.16065 R2 3.16122 -0.00015 0.00000 -0.00056 -0.00056 3.16065 R3 3.01259 -0.00004 0.00000 -0.00004 -0.00004 3.01255 R4 3.01259 -0.00004 0.00000 -0.00004 -0.00004 3.01255 A1 1.52409 -0.00001 0.00000 -0.00003 -0.00003 1.52406 A2 1.52409 -0.00001 0.00000 -0.00003 -0.00003 1.52406 A3 1.52409 -0.00001 0.00000 -0.00003 -0.00003 1.52406 A4 1.52409 -0.00001 0.00000 -0.00003 -0.00003 1.52406 A5 1.77946 -0.00008 0.00000 -0.00034 -0.00034 1.77912 A6 3.04818 -0.00002 0.00000 -0.00006 -0.00006 3.04812 A7 3.25701 0.00002 0.00000 0.00003 0.00003 3.25704 D1 1.51309 -0.00001 0.00000 -0.00001 -0.00001 1.51307 D2 -1.51309 0.00001 0.00000 0.00001 0.00001 -1.51307 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.000192D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6728 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6728 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5942 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5942 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.3239 -DE/DX = 0.0 ! ! A2 A(2,1,5) 87.3239 -DE/DX = 0.0 ! ! A3 A(3,1,4) 87.3239 -DE/DX = 0.0 ! ! A4 A(3,1,5) 87.3239 -DE/DX = 0.0 ! ! A5 A(4,1,5) 101.9556 -DE/DX = -0.0001 ! ! A6 L(2,1,3,4,-1) 174.6477 -DE/DX = 0.0 ! ! A7 L(2,1,3,4,-2) 186.6128 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) 86.6936 -DE/DX = 0.0 ! ! D2 D(3,1,5,4) -86.6936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-033|Freq|RB3LYP|6-31G(d,p)|F4S1|CH6518| 14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||sf4 optimisation||0,1|S,0.,0.,-0.4074118209|F,-1.6682 386864,0.,-0.283359722|F,1.6682386864,0.,-0.283359722|F,0.,-1.23853305 1,0.596327872|F,0.,1.238533051,0.596327872||Version=EM64W-G09RevD.01|S tate=1-A1|HF=-797.4595246|RMSD=7.261e-010|RMSF=5.715e-005|ZeroPoint=0. 0114995|Thermal=0.0164022|Dipole=0.,0.,-0.3481537|DipoleDeriv=3.253257 ,0.,0.,0.,1.7447731,0.,0.,0.,1.6501963,-1.2894884,0.,0.0137261,0.,-0.2 506955,0.,0.2435208,0.,-0.3494843,-1.2894884,0.,-0.0137261,0.,-0.25069 55,0.,-0.2435208,0.,-0.3494843,-0.3371401,0.,0.,0.,-0.6216911,0.236169 4,0.,0.4545714,-0.4756139,-0.3371401,0.,0.,0.,-0.6216911,-0.2361694,0. ,-0.4545714,-0.4756139|Polar=27.6612384,0.,22.0206466,0.,0.,17.2497545 |PG=C02V [C2(S1),SGV(F2),SGV'(F2)]|NImag=0||0.49277553,0.,0.40562489,0 .,0.,0.47718867,-0.18447087,0.,0.04788282,0.24001687,0.,-0.03100302,0. ,0.,0.04831331,0.05098007,0.,-0.07058293,-0.00792077,0.,0.04662627,-0. 18447087,0.,-0.04788282,-0.01955369,0.,0.01318115,0.24001687,0.,-0.031 00302,0.,0.,-0.00008850,0.,0.,0.04831331,-0.05098007,0.,-0.07058293,-0 .01318115,0.,0.01310937,0.00792077,0.,0.04662627,-0.06191690,0.,0.,-0. 01799616,0.03257098,-0.02812023,-0.01799616,-0.03257098,0.02812023,0.0 9281387,0.,-0.17180943,0.10828391,0.01714601,-0.00861090,0.01454869,-0 .01714601,-0.00861090,0.01454869,0.,0.20570573,0.,0.14236348,-0.168011 40,-0.01339045,0.00456158,0.00542364,0.01339045,0.00456158,0.00542364, 0.,-0.14443396,0.13952749,-0.06191690,0.,0.,-0.01799616,-0.03257098,-0 .02812023,-0.01799616,0.03257098,0.02812023,0.00509535,0.,0.,0.0928138 7,0.,-0.17180943,-0.10828391,-0.01714601,-0.00861090,-0.01454869,0.017 14601,-0.00861090,-0.01454869,0.,-0.01667451,-0.00705268,0.,0.20570573 ,0.,-0.14236348,-0.16801140,-0.01339045,-0.00456158,0.00542364,0.01339 045,-0.00456158,0.00542364,0.,0.00705268,0.01763662,0.,0.14443396,0.13 952749||0.,0.,0.00000102,-0.00014896,0.,-0.00000496,0.00014896,0.,-0.0 0000496,0.,-0.00004751,0.00000445,0.,0.00004751,0.00000445|||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 09:39:26 2019.