Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2019 ****************************************** %chk=H:\Documents\1styearlab\sf4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --- sf4 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. -0.27519 F -1.59 0. -0.27519 F 0. -1.37698 0.51981 F 0. 1.37698 0.51981 F 1.59 0. -0.27519 Bq 0. 0. -2.28519 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 ! ! R5 R(1,6) 2.01 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! ! D5 D(3,1,6,4) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 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 0.000000 -1.376980 0.519808 4 9 0 0.000000 1.376980 0.519808 5 9 0 1.590000 0.000000 -0.275192 6 0 0 0.000000 0.000000 -2.285192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.590000 0.000000 3 F 1.590000 2.248600 0.000000 4 F 1.590000 2.248600 2.753961 0.000000 5 F 1.590000 3.180000 2.248600 2.248600 0.000000 6 Bq 2.010000 2.562850 3.124756 3.124756 2.562850 6 6 Bq 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7686364 4.5275532 3.0063380 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 296.9942082343 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 5.07D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5933301. 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. ********************************************************************** 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 O O O O 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 0.00000 0.00000 0.00000 0.00015 4 2PY 0.00000 0.00019 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00043 8 3PY 0.00000 -0.00073 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00190 12 4PY 0.00000 0.00075 0.00000 0.00000 0.00000 13 4PZ -0.00013 0.00000 -0.00079 -0.00011 0.00000 14 5XX 0.00861 0.00000 0.00013 0.00140 0.00000 15 5YY 0.00856 0.00000 0.00078 0.00017 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 0.00000 0.00000 0.00000 -0.00003 19 5YZ 0.00000 -0.00053 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00041 0.00036 23 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 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 0.00015 0.00000 0.00006 -0.00032 0.00013 27 3PY 0.00000 0.00011 0.00000 0.00000 0.00000 28 3PZ 0.00002 0.00000 0.00000 0.00000 -0.00002 29 4XX -0.00013 0.00000 -0.00017 -0.00601 -0.00633 30 4YY 0.00011 0.00000 -0.00022 -0.00561 -0.00622 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 0.00001 0.00000 -0.00006 0.00000 -0.00001 34 4YZ 0.00000 0.00008 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.70214 0.70210 -0.00004 0.00000 36 2S 0.00002 0.01382 0.01356 -0.00006 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00003 0.00044 0.00040 0.00000 0.00000 39 2PZ 0.00001 -0.00018 -0.00023 -0.00001 0.00000 40 3S 0.00025 0.01093 0.01184 0.00042 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 42 3PY 0.00021 -0.00029 0.00006 0.00002 0.00000 43 3PZ -0.00007 0.00006 0.00013 0.00002 0.00000 44 4XX 0.00003 -0.00574 -0.00589 -0.00019 0.00000 45 4YY -0.00011 -0.00597 -0.00601 -0.00009 0.00000 46 4ZZ -0.00002 -0.00579 -0.00597 -0.00006 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00012 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 49 4YZ 0.00011 0.00013 0.00012 0.00004 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00003 0.00044 -0.00040 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 0.00000 0.00000 0.00000 0.00000 -0.00002 57 3PY -0.00021 -0.00029 -0.00006 -0.00002 0.00000 58 3PZ -0.00007 -0.00006 0.00013 0.00002 0.00000 59 4XX 0.00003 0.00574 -0.00589 -0.00019 0.00000 60 4YY -0.00011 0.00597 -0.00601 -0.00009 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 0.00000 0.00000 0.00000 0.00000 -0.00007 64 4YZ -0.00011 0.00013 -0.00012 -0.00004 0.00000 65 5 F 1S 0.00002 0.00000 -0.00003 0.70216 -0.70202 66 2S 0.00012 0.00000 -0.00016 0.01400 -0.01319 67 2PX 0.00001 0.00000 0.00000 -0.00041 0.00036 68 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00005 -0.00006 70 3S -0.00005 0.00000 0.00079 0.01050 -0.01315 71 3PX -0.00015 0.00000 -0.00006 0.00032 0.00013 72 3PY 0.00000 0.00011 0.00000 0.00000 0.00000 73 3PZ 0.00002 0.00000 0.00000 0.00000 0.00002 74 4XX -0.00013 0.00000 -0.00017 -0.00601 0.00633 75 4YY 0.00011 0.00000 -0.00022 -0.00561 0.00622 76 4ZZ 0.00012 0.00000 -0.00013 -0.00561 0.00622 77 4XY 0.00000 -0.00013 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 0.00006 0.00000 -0.00001 79 4YZ 0.00000 0.00008 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O 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 0.00000 0.99076 0.00000 0.00000 4 2PY 0.00000 0.99074 0.00000 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 0.00000 0.03259 0.00000 0.00000 8 3PY 0.00000 0.03259 0.00000 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 0.00000 -0.00323 0.00000 0.00000 12 4PY 0.00000 -0.00507 0.00000 0.00000 0.00000 13 4PZ 0.00004 0.00000 0.00000 -0.00562 -0.00902 14 5XX -0.01258 0.00000 0.00000 -0.00368 0.00177 15 5YY -0.01327 0.00000 0.00000 -0.00117 0.00699 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 0.00000 0.00220 0.00000 0.00000 19 5YZ 0.00000 0.00488 0.00000 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 0.00018 0.00000 -0.00046 -0.00005 0.04547 23 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 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 -0.00244 0.00000 0.00449 0.00050 0.02201 27 3PY 0.00000 -0.00053 0.00000 0.00000 0.00000 28 3PZ -0.00011 0.00000 0.00013 -0.00037 0.00362 29 4XX -0.00078 0.00000 -0.00032 0.00054 0.01358 30 4YY 0.00022 0.00000 -0.00134 -0.00004 0.00423 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 -0.00013 0.00000 0.00022 -0.00070 0.00087 34 4YZ 0.00000 0.00006 0.00000 0.00000 0.00000 35 3 F 1S 0.00005 0.00002 0.00000 0.00008 -0.12287 36 2S 0.00074 -0.00123 0.00000 0.00099 0.27421 37 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 38 2PY 0.00026 -0.00031 0.00000 0.00029 0.05884 39 2PZ -0.00011 0.00021 0.00000 0.00000 -0.03048 40 3S -0.00276 0.00423 0.00000 -0.00352 0.25086 41 3PX 0.00000 0.00000 -0.00089 0.00000 0.00000 42 3PY -0.00243 0.00381 0.00000 -0.00224 0.03567 43 3PZ 0.00121 -0.00251 0.00000 0.00048 -0.01651 44 4XX 0.00062 -0.00074 0.00000 0.00072 0.00323 45 4YY -0.00016 0.00049 0.00000 -0.00026 0.01928 46 4ZZ 0.00035 -0.00010 0.00000 0.00117 0.00754 47 4XY 0.00000 0.00000 -0.00089 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00047 0.00000 0.00000 49 4YZ 0.00038 -0.00108 0.00000 -0.00024 -0.00877 50 4 F 1S 0.00005 -0.00002 0.00000 0.00008 -0.12287 51 2S 0.00074 0.00123 0.00000 0.00099 0.27421 52 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 53 2PY -0.00026 -0.00031 0.00000 -0.00029 -0.05884 54 2PZ -0.00011 -0.00021 0.00000 0.00000 -0.03048 55 3S -0.00276 -0.00423 0.00000 -0.00352 0.25086 56 3PX 0.00000 0.00000 -0.00089 0.00000 0.00000 57 3PY 0.00243 0.00381 0.00000 0.00224 -0.03567 58 3PZ 0.00121 0.00251 0.00000 0.00048 -0.01651 59 4XX 0.00062 0.00074 0.00000 0.00072 0.00323 60 4YY -0.00016 -0.00049 0.00000 -0.00026 0.01928 61 4ZZ 0.00035 0.00010 0.00000 0.00117 0.00754 62 4XY 0.00000 0.00000 0.00089 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00047 0.00000 0.00000 64 4YZ -0.00038 -0.00108 0.00000 0.00024 0.00877 65 5 F 1S -0.00004 0.00000 0.00015 0.00001 -0.07149 66 2S 0.00031 0.00000 0.00200 -0.00007 0.16073 67 2PX -0.00018 0.00000 -0.00046 0.00005 -0.04547 68 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00003 0.00003 0.00596 70 3S -0.00132 0.00000 -0.00734 -0.00021 0.13725 71 3PX 0.00244 0.00000 0.00449 -0.00050 -0.02201 72 3PY 0.00000 -0.00053 0.00000 0.00000 0.00000 73 3PZ -0.00011 0.00000 -0.00013 -0.00037 0.00362 74 4XX -0.00078 0.00000 0.00032 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0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 4ZZ 0.00084 77 4XY 0.00000 0.00183 78 4XZ 0.00000 0.00000 0.00190 79 4YZ 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.99008 3 2PX 1.98681 4 2PY 1.98611 5 2PZ 1.98981 6 3S 1.54348 7 3PX 0.66906 8 3PY 0.60166 9 3PZ 0.92972 10 4S 0.37318 11 4PX 0.03570 12 4PY 0.09448 13 4PZ 0.22676 14 5XX 0.09439 15 5YY 0.05365 16 5ZZ 0.02219 17 5XY 0.06610 18 5XZ 0.05436 19 5YZ 0.06966 20 2 F 1S 1.99312 21 2S 0.95847 22 2PX 0.99076 23 2PY 1.15410 24 2PZ 1.16155 25 3S 0.93715 26 3PX 0.56930 27 3PY 0.74938 28 3PZ 0.75357 29 4XX 0.04212 30 4YY 0.01022 31 4ZZ 0.00979 32 4XY 0.00386 33 4XZ 0.00468 34 4YZ 0.00030 35 3 F 1S 1.99321 36 2S 0.96835 37 2PX 1.20354 38 2PY 0.95374 39 2PZ 1.12736 40 3S 0.93686 41 3PX 0.73661 42 3PY 0.58086 43 3PZ 0.69462 44 4XX 0.00906 45 4YY 0.03764 46 4ZZ 0.01731 47 4XY 0.00333 48 4XZ 0.00108 49 4YZ 0.00513 50 4 F 1S 1.99321 51 2S 0.96835 52 2PX 1.20354 53 2PY 0.95374 54 2PZ 1.12736 55 3S 0.93686 56 3PX 0.73661 57 3PY 0.58086 58 3PZ 0.69462 59 4XX 0.00906 60 4YY 0.03764 61 4ZZ 0.01731 62 4XY 0.00333 63 4XZ 0.00108 64 4YZ 0.00513 65 5 F 1S 1.99312 66 2S 0.95847 67 2PX 0.99076 68 2PY 1.15410 69 2PZ 1.16155 70 3S 0.93715 71 3PX 0.56930 72 3PY 0.74938 73 3PZ 0.75357 74 4XX 0.04212 75 4YY 0.01022 76 4ZZ 0.00979 77 4XY 0.00386 78 4XZ 0.00468 79 4YZ 0.00030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.407650 0.045510 0.143603 0.143603 0.045510 0.000000 2 F 0.045510 9.333890 -0.021648 -0.021648 0.002242 0.000000 3 F 0.143603 -0.021648 9.172035 -0.003624 -0.021648 0.000000 4 F 0.143603 -0.021648 -0.003624 9.172035 -0.021648 0.000000 5 F 0.045510 0.002242 -0.021648 -0.021648 9.333890 0.000000 6 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges: 1 1 S 1.214124 2 F -0.338345 3 F -0.268717 4 F -0.268717 5 F -0.338345 6 Bq 0.000000 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 -0.268717 4 F -0.268717 5 F -0.338345 6 Bq 0.000000 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= -34.8598 YY= -31.2500 ZZ= -30.5782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6305 YY= 0.9793 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= 2.0388 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1599 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.5764 YYYY= -125.9041 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= -35.5709 YYZZ= -28.7339 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.969942082343D+02 E-N=-2.490566662259D+03 KE= 7.936667043974D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.175532 120.982997 2 O -24.777066 37.081945 3 O -24.777061 37.080844 4 O -24.713444 37.081993 5 O -24.713443 37.076732 6 O -8.197546 18.534336 7 O -6.162559 17.510843 8 O -6.162345 17.511199 9 O -6.153804 17.539358 10 O -1.330057 3.320447 11 O -1.270714 3.781734 12 O -1.226739 3.700846 13 O -1.204015 3.988641 14 O -0.783034 3.627080 15 O -0.627013 3.099120 16 O -0.606950 3.069698 17 O -0.577740 2.625789 18 O -0.524514 2.848436 19 O -0.498775 3.240066 20 O -0.489190 3.169355 21 O -0.484937 3.108931 22 O -0.443697 3.219864 23 O -0.432027 3.277496 24 O -0.428390 3.370427 25 O -0.410594 3.528608 26 O -0.297216 3.456565 27 V -0.061775 4.275929 28 V -0.008431 3.211880 29 V 0.132357 3.942928 30 V 0.233020 1.809875 31 V 0.300199 1.837749 32 V 0.309871 2.464226 33 V 0.326286 2.397680 34 V 0.554369 2.968049 35 V 0.581237 2.866859 36 V 0.650107 2.849211 37 V 0.773429 3.020989 38 V 0.918101 3.035404 39 V 1.082844 4.069627 40 V 1.089664 3.904775 41 V 1.112293 4.020759 42 V 1.128454 4.169094 43 V 1.145803 4.105915 44 V 1.161952 4.237805 45 V 1.194490 4.212957 46 V 1.206366 4.079415 47 V 1.300382 4.423198 48 V 1.308044 4.327711 49 V 1.342720 4.385862 50 V 1.390451 4.211649 51 V 1.440233 3.109900 52 V 1.446774 3.210499 53 V 1.689812 3.138130 54 V 1.702294 2.782882 55 V 1.724167 2.773865 56 V 1.734618 2.939868 57 V 1.776342 2.979502 58 V 1.796178 2.847628 59 V 1.799449 2.932807 60 V 1.809465 2.960260 61 V 1.861579 3.024466 62 V 1.865967 3.233582 63 V 1.890724 3.183749 64 V 1.936757 3.380467 65 V 1.987784 3.458318 66 V 1.995719 3.704808 67 V 2.024638 3.448240 68 V 2.069565 3.422270 69 V 2.077728 3.448601 70 V 2.107990 3.723383 71 V 2.463957 6.315720 72 V 2.562054 6.007230 73 V 2.707638 5.622861 74 V 2.931574 5.782986 75 V 3.815000 10.961591 76 V 3.882433 11.309615 77 V 4.127543 11.894642 78 V 4.414774 12.492472 79 V 4.630252 13.135885 Total kinetic energy from orbitals= 7.936667043974D+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 Storage needed: 19159 in NPA, 25256 in NBO ( 805306116 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) 1.99997 -6.15577 7 S 1 px Val( 3p) 0.56263 -0.14986 8 S 1 px Ryd( 4p) 0.00943 0.38768 9 S 1 py Cor( 2p) 1.99998 -6.15699 10 S 1 py Val( 3p) 0.52562 -0.20577 11 S 1 py Ryd( 4p) 0.01116 0.35138 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) 0.01780 0.66294 17 S 1 dyz Ryd( 3d) 0.01590 0.83044 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) 1.71396 -0.45958 25 F 2 px Ryd( 3p) 0.00040 1.67327 26 F 2 py Val( 2p) 1.93582 -0.42920 27 F 2 py Ryd( 3p) 0.00018 1.27961 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) 0.00199 1.90649 32 F 2 dyz Ryd( 3d) 0.00004 1.84055 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 -24.58948 36 F 3 S Val( 2S) 1.92702 -1.34801 37 F 3 S Ryd( 3S) 0.00069 1.89200 38 F 3 S Ryd( 4S) 0.00042 2.95753 39 F 3 px Val( 2p) 1.96721 -0.47612 40 F 3 px Ryd( 3p) 0.00036 1.27860 41 F 3 py Val( 2p) 1.66716 -0.49738 42 F 3 py Ryd( 3p) 0.00024 1.97563 43 F 3 pz Val( 2p) 1.88425 -0.48467 44 F 3 pz Ryd( 3p) 0.00024 1.41031 45 F 3 dxy Ryd( 3d) 0.00167 1.84929 46 F 3 dxz Ryd( 3d) 0.00047 1.79840 47 F 3 dyz Ryd( 3d) 0.00207 2.12697 48 F 3 dx2y2 Ryd( 3d) 0.00190 2.04344 49 F 3 dz2 Ryd( 3d) 0.00125 1.84763 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) 1.96721 -0.47612 55 F 4 px Ryd( 3p) 0.00036 1.27860 56 F 4 py Val( 2p) 1.66716 -0.49738 57 F 4 py Ryd( 3p) 0.00024 1.97563 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) 0.00047 1.79840 62 F 4 dyz Ryd( 3d) 0.00207 2.12697 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 -24.52549 66 F 5 S Val( 2S) 1.92907 -1.29568 67 F 5 S Ryd( 3S) 0.00141 1.80466 68 F 5 S Ryd( 4S) 0.00008 3.94655 69 F 5 px Val( 2p) 1.71396 -0.45958 70 F 5 px Ryd( 3p) 0.00040 1.67327 71 F 5 py Val( 2p) 1.93582 -0.42920 72 F 5 py Ryd( 3p) 0.00018 1.27961 73 F 5 pz Val( 2p) 1.94385 -0.42976 74 F 5 pz Ryd( 3p) 0.00016 1.26266 75 F 5 dxy Ryd( 3d) 0.00197 1.91639 76 F 5 dxz Ryd( 3d) 0.00199 1.90649 77 F 5 dyz Ryd( 3d) 0.00004 1.84055 78 F 5 dx2y2 Ryd( 3d) 0.00182 2.22756 79 F 5 dz2 Ryd( 3d) 0.00061 1.97043 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 -0.45494 1.99998 7.44564 0.00933 9.45494 F 4 -0.45494 1.99998 7.44564 0.00933 9.45494 F 5 -0.53133 1.99998 7.52269 0.00866 9.53133 Bq 6 0.00000 0.00000 0.00000 0.00000 0.00000 ======================================================================= * 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( 5.52)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.59)3d( 0.01) Bq 6 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 -0.7029 0.0638 0.0000 0.0000 0.0000 0.0000 0.2712 0.1432 0.0000 -0.0426 0.0000 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 0.8897 -0.0059 0.0000 0.0000 0.1678 0.0009 0.0000 0.0113 0.0000 0.0306 -0.0173 2. (1.94205) BD ( 1) S 1 - F 3 ( 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 0.0000 0.0000 0.0000 -0.6928 0.0759 0.0000 0.5329 -0.0926 0.0000 0.0000 -0.1194 -0.3180 0.1292 ( 78.52%) 0.8861* F 3 s( 15.46%)p 5.45( 84.36%)d 0.01( 0.18%) 0.0000 0.3932 0.0063 0.0003 0.0000 0.0000 0.8453 -0.0025 -0.3592 0.0032 0.0000 0.0000 -0.0267 -0.0312 -0.0105 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 0.0000 0.0000 0.0000 -0.6928 0.0759 0.0000 -0.5329 0.0926 0.0000 0.0000 -0.1194 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 0.0000 0.0000 0.8453 -0.0025 0.3592 -0.0032 0.0000 0.0000 -0.0267 0.0312 0.0105 4. (1.92537) BD ( 1) S 1 - F 5 ( 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 -0.7029 0.0638 0.0000 0.0000 0.0000 0.0000 -0.2712 -0.1432 0.0000 -0.0426 0.0000 -0.5058 0.2357 ( 84.29%) 0.9181* F 5 s( 17.89%)p 4.58( 81.97%)d 0.01( 0.14%) 0.0000 -0.4228 -0.0108 0.0044 0.8897 -0.0059 0.0000 0.0000 -0.1678 -0.0009 0.0000 0.0113 0.0000 -0.0306 0.0173 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. (1.99997) 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. (1.99997) 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 -0.0001 0.0000 -0.0001 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 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.4533 0.0052 0.0000 0.0000 0.2463 0.0008 0.0000 0.0074 0.0000 -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 0.0397 0.0002 0.0000 0.0000 -0.9541 -0.0037 0.0000 -0.0284 0.0000 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 0.0000 0.0000 0.9995 0.0022 0.0000 0.0000 0.0317 0.0000 0.0012 0.0000 0.0000 18. (1.99741) LP ( 1) F 3 s( 80.81%)p 0.24( 19.18%)d 0.00( 0.01%) 0.0000 0.8989 -0.0022 -0.0009 0.0000 0.0000 -0.2720 0.0008 0.3433 -0.0003 0.0000 0.0000 0.0077 0.0013 -0.0027 19. (1.96922) LP ( 2) 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 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0284 -0.0146 0.0000 0.0000 0.0000 20. (1.92497) LP ( 3) F 3 s( 3.72%)p25.88( 96.17%)d 0.03( 0.11%) -0.0001 0.1927 -0.0037 0.0009 0.0000 0.0000 -0.4580 -0.0014 -0.8672 -0.0026 0.0000 0.0000 -0.0205 0.0126 0.0225 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 0.0000 0.0000 0.2720 -0.0008 0.3433 -0.0003 0.0000 0.0000 -0.0077 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 0.9995 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0284 -0.0146 0.0000 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 0.0000 0.0000 0.4580 0.0014 -0.8672 -0.0026 0.0000 0.0000 0.0205 0.0126 0.0225 24. (1.99629) LP ( 1) F 5 s( 73.38%)p 0.36( 26.61%)d 0.00( 0.01%) -0.0001 0.8566 -0.0047 0.0016 0.4533 -0.0052 0.0000 0.0000 0.2463 0.0008 0.0000 -0.0074 0.0000 -0.0055 0.0038 25. (1.95173) LP ( 2) F 5 s( 8.74%)p10.44( 91.18%)d 0.01( 0.08%) -0.0001 0.2956 0.0011 -0.0001 -0.0397 -0.0002 0.0000 0.0000 -0.9541 -0.0037 0.0000 0.0284 0.0000 0.0020 -0.0043 26. (1.93778) LP ( 3) 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 0.0022 0.0000 0.0000 -0.0317 0.0000 0.0012 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.1977 -0.6494 0.0000 0.0000 0.0000 0.0000 0.0000 0.7343 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 -0.0691 -0.0986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9927 0.0000 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 0.0837 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1043 0.0000 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 0.0000 0.0000 0.0000 -0.0308 0.7528 0.0000 0.0000 0.0000 0.0000 0.0000 0.6575 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 0.0023 0.3916 0.0000 0.0000 -0.0054 -0.1206 0.0000 0.2141 0.0000 -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 0.0000 0.0000 -0.0102 0.8865 0.0000 0.0000 0.2469 0.0000 0.3912 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 -0.0254 0.1256 0.0000 0.0000 0.0079 -0.4257 0.0000 -0.2264 0.0000 0.7603 -0.2278 39. (0.00010) RY*( 4) F 2 s( 25.83%)p 2.04( 52.74%)d 0.83( 21.43%) 40. (0.00008) RY*( 5) F 2 s( 17.30%)p 3.64( 63.00%)d 1.14( 19.69%) 41. (0.00003) RY*( 6) F 2 s( 14.44%)p 1.13( 16.37%)d 4.79( 69.19%) 42. (0.00002) RY*( 7) F 2 s( 0.00%)p 1.00( 5.17%)d18.34( 94.83%) 43. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 16.33%)d 5.12( 83.67%) 44. (0.00000) RY*( 9) F 2 s( 56.20%)p 0.51( 28.40%)d 0.27( 15.40%) 45. (0.00000) RY*(10) F 2 s( 4.56%)p 0.69( 3.15%)d20.24( 92.29%) 46. (0.00080) RY*( 1) F 3 s( 55.41%)p 0.68( 37.53%)d 0.13( 7.06%) 0.0000 0.0008 -0.3728 0.6443 0.0000 0.0000 0.0023 0.3684 -0.0058 -0.4895 0.0000 0.0000 0.0657 0.0206 -0.2566 47. (0.00057) RY*( 2) F 3 s( 87.37%)p 0.11( 9.89%)d 0.03( 2.74%) 0.0000 0.0014 0.8662 0.3513 0.0000 0.0000 -0.0016 0.3120 0.0012 -0.0401 0.0000 0.0000 0.0345 0.0286 0.1593 48. (0.00043) RY*( 3) F 3 s( 0.00%)p 1.00( 82.73%)d 0.21( 17.27%) 0.0000 0.0000 0.0000 0.0000 -0.0127 0.9095 0.0000 0.0000 0.0000 0.0000 0.3737 -0.1817 0.0000 0.0000 0.0000 49. (0.00016) RY*( 4) F 3 s( 2.56%)p18.08( 46.30%)d19.97( 51.14%) 0.0000 0.0060 0.1183 0.1076 0.0000 0.0000 0.0228 -0.5725 0.0026 -0.3670 0.0000 0.0000 -0.0288 0.7141 0.0262 50. (0.00008) RY*( 5) F 3 s( 16.83%)p 0.51( 8.58%)d 4.43( 74.59%) 51. (0.00004) RY*( 6) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00001) RY*( 7) F 3 s( 13.36%)p 2.45( 32.67%)d 4.04( 53.98%) 53. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 17.37%)d 4.76( 82.63%) 54. (0.00002) RY*( 9) F 3 s( 23.22%)p 2.65( 61.49%)d 0.66( 15.29%) 55. (0.00001) RY*(10) F 3 s( 1.26%)p 3.03( 3.82%)d75.17( 94.92%) 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 0.0000 0.0000 -0.0023 -0.3684 -0.0058 -0.4895 0.0000 0.0000 -0.0657 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 0.0000 0.0000 0.0016 -0.3120 0.0012 -0.0401 0.0000 0.0000 -0.0345 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 -0.0127 0.9095 0.0000 0.0000 0.0000 0.0000 -0.3737 -0.1817 0.0000 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 0.0000 0.0000 -0.0228 0.5725 0.0026 -0.3670 0.0000 0.0000 0.0288 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. (0.00001) RY*( 7) F 4 s( 13.36%)p 2.45( 32.67%)d 4.04( 53.98%) 63. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 17.37%)d 4.76( 82.63%) 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. (0.00165) RY*( 1) F 5 s( 69.55%)p 0.24( 16.79%)d 0.20( 13.66%) 0.0000 0.0009 0.8315 0.0643 -0.0023 -0.3916 0.0000 0.0000 -0.0054 -0.1206 0.0000 -0.2141 0.0000 -0.2918 0.0746 67. (0.00022) RY*( 2) F 5 s( 0.00%)p 1.00( 78.60%)d 0.27( 21.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.8865 0.0000 0.0000 -0.2469 0.0000 0.3912 0.0000 0.0000 68. (0.00021) RY*( 3) F 5 s( 12.11%)p 1.63( 19.77%)d 5.63( 68.12%) 0.0000 -0.0076 0.2029 0.2825 0.0254 -0.1256 0.0000 0.0000 0.0079 -0.4257 0.0000 0.2264 0.0000 0.7603 -0.2278 69. (0.00010) RY*( 4) F 5 s( 25.83%)p 2.04( 52.74%)d 0.83( 21.43%) 70. (0.00008) RY*( 5) F 5 s( 17.30%)p 3.64( 63.00%)d 1.14( 19.69%) 71. (0.00003) RY*( 6) F 5 s( 14.44%)p 1.13( 16.37%)d 4.79( 69.19%) 72. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 5.17%)d18.34( 94.83%) 73. (0.00001) RY*( 8) F 5 s( 0.00%)p 1.00( 16.33%)d 5.12( 83.67%) 74. (0.00000) RY*( 9) F 5 s( 56.20%)p 0.51( 28.40%)d 0.27( 15.40%) 75. (0.00000) RY*(10) F 5 s( 4.56%)p 0.69( 3.15%)d20.24( 92.29%) 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 -0.7029 0.0638 0.0000 0.0000 0.0000 0.0000 0.2712 0.1432 0.0000 -0.0426 0.0000 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 0.8897 -0.0059 0.0000 0.0000 0.1678 0.0009 0.0000 0.0113 0.0000 0.0306 -0.0173 77. (0.16924) BD*( 1) S 1 - F 3 ( 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 0.0000 0.0000 0.0000 -0.6928 0.0759 0.0000 0.5329 -0.0926 0.0000 0.0000 -0.1194 -0.3180 0.1292 ( 21.48%) -0.4635* F 3 s( 15.46%)p 5.45( 84.36%)d 0.01( 0.18%) 0.0000 0.3932 0.0063 0.0003 0.0000 0.0000 0.8453 -0.0025 -0.3592 0.0032 0.0000 0.0000 -0.0267 -0.0312 -0.0105 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 0.0000 0.0000 0.0000 -0.6928 0.0759 0.0000 -0.5329 0.0926 0.0000 0.0000 -0.1194 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 0.0000 0.0000 0.8453 -0.0025 0.3592 -0.0032 0.0000 0.0000 -0.0267 0.0312 0.0105 79. (0.12964) BD*( 1) S 1 - F 5 ( 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 -0.7029 0.0638 0.0000 0.0000 0.0000 0.0000 -0.2712 -0.1432 0.0000 -0.0426 0.0000 -0.5058 0.2357 ( 15.71%) -0.3964* F 5 s( 17.89%)p 4.58( 81.97%)d 0.01( 0.14%) 0.0000 -0.4228 -0.0108 0.0044 0.8897 -0.0059 0.0000 0.0000 -0.1678 -0.0009 0.0000 0.0113 0.0000 -0.0306 0.0173 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 90.0 180.0 123.0 0.0 147.0 79.2 0.0 10.8 2. BD ( 1) S 1 - F 3 60.0 270.0 54.5 270.0 5.5 112.9 90.0 7.1 3. BD ( 1) S 1 - F 4 60.0 90.0 54.5 90.0 5.5 112.9 270.0 7.1 4. BD ( 1) S 1 - F 5 90.0 0.0 123.0 180.0 147.0 79.2 180.0 10.8 14. LP ( 1) S 1 -- -- 180.0 0.0 -- -- -- -- 15. LP ( 1) F 2 -- -- 61.1 180.0 -- -- -- -- 16. LP ( 2) F 2 -- -- 177.6 0.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 152.2 270.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 152.2 90.0 -- -- -- -- 24. LP ( 1) F 5 -- -- 61.1 0.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 177.6 180.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 90.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 90.0 180.0 123.0 0.0 147.0 79.2 0.0 10.8 77. BD*( 1) S 1 - F 3 60.0 270.0 54.5 270.0 5.5 112.9 90.0 7.1 78. BD*( 1) S 1 - F 4 60.0 90.0 54.5 90.0 5.5 112.9 270.0 7.1 79. BD*( 1) S 1 - F 5 90.0 0.0 123.0 180.0 147.0 79.2 180.0 10.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) 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 18.21 0.88 0.115 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 42.42 1.09 0.195 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.93 1.31 0.032 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 27.64 1.17 0.164 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 0.89 0.96 0.027 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 27.64 1.17 0.164 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 0.89 0.96 0.027 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 27.64 1.17 0.164 4. BD ( 1) S 1 - F 5 / 28. RY*( 2) S 1 0.74 1.24 0.027 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.96 1.23 0.031 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 42.42 1.09 0.195 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 18.21 0.88 0.115 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 18.21 0.88 0.115 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 1.73 1.09 0.039 10. CR ( 1) F 2 / 31. RY*( 5) S 1 0.61 24.92 0.110 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 2.67 24.84 0.238 11. CR ( 1) F 3 / 27. RY*( 1) S 1 0.62 25.05 0.112 12. CR ( 1) F 4 / 27. RY*( 1) S 1 0.62 25.05 0.112 13. CR ( 1) F 5 / 31. RY*( 5) S 1 0.61 24.92 0.110 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 2.67 24.84 0.238 14. LP ( 1) S 1 / 36. RY*( 1) F 2 1.19 2.42 0.048 14. LP ( 1) S 1 / 66. RY*( 1) F 5 1.19 2.42 0.048 14. LP ( 1) S 1 / 77. BD*( 1) S 1 - F 3 0.87 0.72 0.023 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 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 0.65 1.15 0.025 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 6.90 1.37 0.090 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 1.51 0.60 0.028 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 5.28 0.82 0.060 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 / 77. BD*( 1) S 1 - F 3 5.71 0.53 0.051 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 5.71 0.53 0.051 18. LP ( 1) F 3 / 27. RY*( 1) S 1 0.65 1.63 0.029 18. LP ( 1) F 3 / 33. RY*( 7) S 1 0.76 1.82 0.033 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.10 1.48 0.037 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 1.10 1.48 0.037 19. LP ( 2) F 3 / 29. RY*( 3) S 1 2.87 1.15 0.051 19. LP ( 2) F 3 / 30. RY*( 4) S 1 0.55 1.13 0.022 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 4.10 0.80 0.052 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 4.10 0.80 0.052 20. LP ( 3) F 3 / 27. RY*( 1) S 1 1.40 0.97 0.033 20. LP ( 3) F 3 / 28. RY*( 2) S 1 4.02 0.98 0.057 20. LP ( 3) F 3 / 32. RY*( 6) S 1 0.95 1.10 0.029 20. LP ( 3) F 3 / 77. BD*( 1) S 1 - F 3 0.65 0.61 0.018 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 11.63 0.61 0.077 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 / 79. BD*( 1) S 1 - F 5 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 / 79. BD*( 1) S 1 - F 5 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 / 77. BD*( 1) S 1 - F 3 11.63 0.61 0.077 23. LP ( 3) F 4 / 78. BD*( 1) S 1 - F 4 0.65 0.61 0.018 24. LP ( 1) F 5 / 31. RY*( 5) S 1 2.28 1.44 0.051 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 6.90 1.37 0.090 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.65 1.15 0.025 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.65 1.15 0.025 25. LP ( 2) F 5 / 30. RY*( 4) S 1 5.11 1.16 0.069 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 5.28 0.82 0.060 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 1.51 0.60 0.028 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.51 0.60 0.028 26. LP ( 3) F 5 / 27. RY*( 1) S 1 0.58 0.90 0.021 26. LP ( 3) F 5 / 29. RY*( 3) S 1 4.61 1.10 0.064 26. LP ( 3) F 5 / 77. BD*( 1) S 1 - F 3 5.71 0.53 0.051 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 5.71 0.53 0.051 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 / 27. RY*( 1) S 1 8.39 0.36 0.157 77. BD*( 1) S 1 - F 3 / 28. RY*( 2) S 1 4.51 0.37 0.115 77. BD*( 1) S 1 - F 3 / 33. RY*( 7) S 1 0.93 0.56 0.069 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 1.39 0.35 0.068 77. BD*( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 27.47 0.22 0.179 77. BD*( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 27.47 0.22 0.179 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 / 79. BD*( 1) S 1 - F 5 27.47 0.22 0.179 79. BD*( 1) S 1 - F 5 / 28. RY*( 2) S 1 1.28 0.15 0.044 79. BD*( 1) S 1 - F 5 / 31. RY*( 5) S 1 1.77 0.07 0.039 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 12.82 0.13 0.145 from unit 1 to unit 2 None above threshold from unit 2 to unit 1 None above threshold within unit 2 None above threshold 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 79(g),77(g),78(g),76(g) 34(g),28(g) 2. BD ( 1) S 1 - F 3 1.94205 -0.85632 76(g),79(g),34(g),78(g) 3. BD ( 1) S 1 - F 4 1.94205 -0.85632 76(g),79(g),34(g),77(g) 4. BD ( 1) S 1 - F 5 1.92537 -0.77524 76(g),77(g),78(g),79(g) 34(g),28(g) 5. CR ( 1) S 1 2.00000 -86.25800 6. CR ( 2) S 1 1.99996 -11.03459 7. CR ( 3) S 1 1.99997 -6.15577 8. CR ( 4) S 1 1.99998 -6.15699 9. CR ( 5) S 1 1.99997 -6.15154 10. CR ( 1) F 2 1.99998 -24.52574 79(v),31(v) 11. CR ( 1) F 3 1.99998 -24.58969 27(v) 12. CR ( 1) F 4 1.99998 -24.58969 27(v) 13. CR ( 1) F 5 1.99998 -24.52574 76(v),31(v) 14. LP ( 1) S 1 1.99688 -0.61555 36(v),66(v),77(g),78(g) 15. LP ( 1) F 2 1.99629 -1.05165 79(v),31(v),77(v),78(v) 16. LP ( 2) F 2 1.95173 -0.50439 79(v),30(v),77(v),78(v) 17. LP ( 3) F 2 1.93778 -0.43056 77(v),78(v),29(v),27(v) 18. LP ( 1) F 3 1.99741 -1.16239 76(v),79(v),33(v),27(v) 19. LP ( 2) F 3 1.96922 -0.47764 76(v),79(v),29(v),30(v) 20. LP ( 3) F 3 1.92497 -0.51011 78(v),28(v),27(v),32(v) 77(g) 21. LP ( 1) F 4 1.99741 -1.16239 76(v),79(v),33(v),27(v) 22. LP ( 2) F 4 1.96922 -0.47764 76(v),79(v),29(v),30(v) 23. LP ( 3) F 4 1.92497 -0.51011 77(v),28(v),27(v),32(v) 78(g) 24. LP ( 1) F 5 1.99629 -1.05165 76(v),31(v),77(v),78(v) 25. LP ( 2) F 5 1.95173 -0.50439 76(v),30(v),77(v),78(v) 26. LP ( 3) F 5 1.93778 -0.43056 77(v),78(v),29(v),27(v) 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 0.00010 1.52229 40. RY*( 5) F 2 0.00008 1.57106 41. RY*( 6) F 2 0.00003 2.06162 42. RY*( 7) F 2 0.00002 1.84330 43. RY*( 8) F 2 0.00001 1.74318 44. RY*( 9) F 2 0.00000 3.54433 45. RY*( 10) F 2 0.00000 1.93097 46. RY*( 1) F 3 0.00080 2.15349 47. RY*( 2) F 3 0.00057 1.71107 48. RY*( 3) F 3 0.00043 1.45969 49. RY*( 4) F 3 0.00016 1.97346 50. RY*( 5) F 3 0.00008 2.25213 51. RY*( 6) F 3 0.00004 1.76994 52. RY*( 7) F 3 0.00001 1.69235 53. RY*( 8) F 3 0.00002 1.69819 54. RY*( 9) F 3 0.00002 2.27690 55. RY*( 10) F 3 0.00001 2.19868 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 0.00001 1.69235 63. RY*( 8) F 4 0.00002 1.69819 64. RY*( 9) F 4 0.00002 2.27690 65. RY*( 10) F 4 0.00001 2.19868 66. RY*( 1) F 5 0.00165 1.80924 67. RY*( 2) F 5 0.00022 1.45144 68. RY*( 3) F 5 0.00021 2.35543 69. RY*( 4) F 5 0.00010 1.52229 70. RY*( 5) F 5 0.00008 1.57106 71. RY*( 6) F 5 0.00003 2.06162 72. RY*( 7) F 5 0.00002 1.84330 73. RY*( 8) F 5 0.00001 1.74318 74. RY*( 9) F 5 0.00000 3.54433 75. RY*( 10) F 5 0.00000 1.93097 76. BD*( 1) S 1 - F 2 0.12964 0.31835 79(g),34(g),77(g),78(g) 31(g),28(g) 77. BD*( 1) S 1 - F 3 0.16924 0.10060 78(g),76(g),79(g),27(g) 28(g),34(g),33(g) 78. BD*( 1) S 1 - F 4 0.16924 0.10060 77(g),76(g),79(g),27(g) 28(g),34(g),33(g) 79. BD*( 1) S 1 - F 5 0.12964 0.31835 76(g),34(g),77(g),78(g) 31(g),28(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 Molecular unit 2 (Bq) ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 2 0.00000 (100.0000%) Charge unit 2 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.119257966 2 9 -0.058095003 0.000000000 0.030598775 3 9 0.000000000 0.003670216 0.029030208 4 9 0.000000000 -0.003670216 0.029030208 5 9 0.058095003 0.000000000 0.030598775 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.119257966 RMS 0.036936536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058095003 RMS 0.024780504 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04914 0.05610 0.07682 0.10380 0.11501 Eigenvalues --- 0.15995 0.21644 0.25000 0.53201 0.53201 Eigenvalues --- 0.53201 0.53201 RFO step: Lambda=-5.13324515D-02 EMin= 4.91427446D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.06604157 RMS(Int)= 0.00506269 Iteration 2 RMS(Cart)= 0.00462344 RMS(Int)= 0.00247468 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00247466 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00247466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00466 0.05810 0.00000 0.06578 0.06578 3.07044 R2 3.00466 0.01134 0.00000 0.01284 0.01284 3.01750 R3 3.00466 0.01134 0.00000 0.01284 0.01284 3.01750 R4 3.00466 0.05810 0.00000 0.06578 0.06578 3.07044 R5 3.79835 0.00000 0.00000 0.00000 0.00000 3.79835 A1 1.57080 -0.00765 0.00000 -0.03884 -0.04182 1.52897 A2 1.57080 -0.01069 0.00000 -0.04639 -0.05169 1.51911 A3 1.57080 0.02094 0.00000 0.09439 0.09385 1.66464 A4 2.09440 -0.03242 0.00000 -0.10135 -0.10288 1.99151 A5 1.57080 -0.01558 0.00000 -0.05440 -0.05579 1.51501 A6 2.09440 0.01621 0.00000 0.05068 0.05110 2.14549 A7 1.57080 -0.01490 0.00000 -0.05350 -0.05805 1.51274 A8 2.09440 0.01621 0.00000 0.05068 0.05174 2.14614 A9 1.57080 0.02788 0.00000 0.09874 0.09699 1.66779 A10 3.14159 -0.02323 0.00000 -0.09324 -0.09761 3.04398 A11 3.14159 0.04296 0.00000 0.16917 0.16421 3.30580 D1 1.57080 -0.01501 0.00000 -0.07163 -0.06907 1.50173 D2 -1.57080 -0.00326 0.00000 -0.00965 -0.01092 -1.58172 D3 1.57080 -0.00025 0.00000 0.00093 -0.00081 1.56999 D4 -2.09440 0.03242 0.00000 0.10135 0.09787 -1.99653 D5 3.14159 0.00300 0.00000 0.01058 0.01012 -3.13148 D6 -1.57080 0.00189 0.00000 0.00581 0.00374 -1.56706 D7 1.57080 -0.00111 0.00000 -0.00477 -0.00638 1.56442 Item Value Threshold Converged? Maximum Force 0.058095 0.000450 NO RMS Force 0.024781 0.000300 NO Maximum Displacement 0.154599 0.001800 NO RMS Displacement 0.066355 0.001200 NO Predicted change in Energy=-2.517948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.002178 -0.001847 -0.351266 2 9 0 -1.619871 0.005505 -0.199548 3 9 0 0.006085 -1.342062 0.516779 4 9 0 0.002535 1.337899 0.517529 5 9 0 1.614935 0.002438 -0.193382 6 0 0 -0.001506 -0.001933 -2.361266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.624808 0.000000 3 F 1.596792 2.229976 0.000000 4 F 1.596792 2.218485 2.679963 0.000000 5 F 1.624808 3.234814 2.213687 2.211037 0.000000 6 Bq 2.010000 2.700404 3.174767 3.175315 2.704186 6 6 Bq 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0315362 4.3958476 3.0148869 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 295.7768390998 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 4.48D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Initial guess from the checkpoint file: "H:\Documents\1styearlab\sf4.chk" B after Tr= -0.000062 0.000162 0.005529 Rot= 1.000000 -0.000497 0.000244 -0.000001 Ang= -0.06 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5933301. 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) = -797.453790255 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002073367 0.000761604 -0.043429309 2 9 -0.024723978 -0.001078231 0.010137393 3 9 -0.002179729 0.002055202 0.012335580 4 9 -0.001112200 -0.001495054 0.012468604 5 9 0.025942540 -0.000243521 0.008487731 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043429309 RMS 0.014281659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026643799 RMS 0.009588544 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.23D-02 DEPred=-2.52D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7253D-01 Trust test= 8.86D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04542 0.05610 0.07318 0.10077 0.13898 Eigenvalues --- 0.18288 0.22801 0.24788 0.47939 0.53201 Eigenvalues --- 0.53201 0.53212 RFO step: Lambda=-1.78639889D-03 EMin= 4.54223428D-02 Quartic linear search produced a step of 0.50806. Iteration 1 RMS(Cart)= 0.03616147 RMS(Int)= 0.00216813 Iteration 2 RMS(Cart)= 0.00116219 RMS(Int)= 0.00188556 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00188556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07044 0.02556 0.03342 0.02253 0.05595 3.12640 R2 3.01750 0.00497 0.00652 0.00435 0.01087 3.02837 R3 3.01750 0.00553 0.00652 0.00592 0.01244 3.02994 R4 3.07044 0.02664 0.03342 0.02561 0.05903 3.12947 R5 3.79835 0.00000 0.00000 0.00000 0.00000 3.79835 A1 1.52897 -0.00362 -0.02125 -0.01565 -0.03910 1.48987 A2 1.51911 -0.00358 -0.02626 0.01011 -0.02016 1.49895 A3 1.66464 0.00552 0.04768 -0.02182 0.02621 1.69085 A4 1.99151 -0.01369 -0.05227 -0.03621 -0.08908 1.90243 A5 1.51501 -0.00323 -0.02834 0.01916 -0.01014 1.50487 A6 2.14549 0.00686 0.02596 0.01802 0.04387 2.18936 A7 1.51274 -0.00334 -0.02949 0.02819 -0.00481 1.50794 A8 2.14614 0.00684 0.02629 0.01843 0.04516 2.19129 A9 1.66779 0.00516 0.04928 -0.02212 0.02578 1.69357 A10 3.04398 -0.00684 -0.04959 0.00351 -0.04924 2.99474 A11 3.30580 0.00836 0.08343 -0.04995 0.02951 3.33531 D1 1.50173 -0.00446 -0.03509 -0.00963 -0.04165 1.46007 D2 -1.58172 0.00005 -0.00555 0.03105 0.02500 -1.55672 D3 1.56999 -0.00006 -0.00041 -0.00034 -0.00185 1.56814 D4 -1.99653 0.01319 0.04972 0.04058 0.08827 -1.90826 D5 -3.13148 -0.00011 0.00514 -0.03139 -0.02685 3.12486 D6 -1.56706 -0.00013 0.00190 -0.01029 -0.01008 -1.57714 D7 1.56442 -0.00002 -0.00324 0.02109 0.01677 1.58119 Item Value Threshold Converged? Maximum Force 0.026644 0.000450 NO RMS Force 0.009589 0.000300 NO Maximum Displacement 0.074696 0.001800 NO RMS Displacement 0.036349 0.001200 NO Predicted change in Energy=-3.642285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.003361 0.002265 -0.387282 2 9 0 -1.638657 -0.005054 -0.185241 3 9 0 -0.006867 -1.302535 0.543062 4 9 0 -0.003839 1.307473 0.543954 5 9 0 1.647408 -0.002793 -0.188370 6 0 0 -0.001407 0.000644 -2.397276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.654418 0.000000 3 F 1.602544 2.208307 0.000000 4 F 1.603378 2.219703 2.610009 0.000000 5 F 1.656045 3.286068 2.227319 2.231527 0.000000 6 Bq 2.010000 2.752040 3.216192 3.218484 2.756423 6 6 Bq 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1599681 4.2146445 3.0209990 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.7891095232 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.99D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Initial guess from the checkpoint file: "H:\Documents\1styearlab\sf4.chk" B after Tr= 0.001378 0.000197 0.002616 Rot= 1.000000 0.000565 0.000103 0.000001 Ang= 0.07 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5933301. 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) = -797.458052355 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001652949 -0.000500803 -0.001609542 2 9 -0.008981611 0.001125583 -0.002728953 3 9 0.002518283 0.002013824 0.002772998 4 9 0.001568799 -0.003028752 0.002262115 5 9 0.006547478 0.000390147 -0.000696618 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008981611 RMS 0.003102888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008576048 RMS 0.003005930 Search for a local minimum. Step number 3 out of a maximum of 33 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= -4.26D-03 DEPred=-3.64D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7514D-01 Trust test= 1.17D+00 RLast= 1.92D-01 DXMaxT set to 5.75D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04334 0.05610 0.07162 0.09685 0.10931 Eigenvalues --- 0.21298 0.22849 0.24659 0.42650 0.53201 Eigenvalues --- 0.53206 0.53616 RFO step: Lambda=-1.11865192D-03 EMin= 4.33354012D-02 Quartic linear search produced a step of 0.19700. Iteration 1 RMS(Cart)= 0.02772638 RMS(Int)= 0.00041015 Iteration 2 RMS(Cart)= 0.00036995 RMS(Int)= 0.00013110 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12640 0.00858 0.01102 0.01963 0.03065 3.15704 R2 3.02837 -0.00005 0.00214 0.00005 0.00219 3.03056 R3 3.02994 -0.00116 0.00245 -0.00247 -0.00002 3.02993 R4 3.12947 0.00642 0.01163 0.01473 0.02636 3.15583 R5 3.79835 0.00000 0.00000 0.00000 0.00000 3.79835 A1 1.48987 0.00228 -0.00770 0.03034 0.02276 1.51263 A2 1.49895 0.00157 -0.00397 0.01280 0.00901 1.50796 A3 1.69085 -0.00309 0.00516 -0.01813 -0.01314 1.67771 A4 1.90243 -0.00429 -0.01755 -0.03345 -0.05107 1.85136 A5 1.50487 0.00007 -0.00200 -0.00169 -0.00365 1.50122 A6 2.18936 0.00207 0.00864 0.01690 0.02543 2.21479 A7 1.50794 -0.00046 -0.00095 -0.00819 -0.00896 1.49898 A8 2.19129 0.00223 0.00890 0.01693 0.02571 2.21700 A9 1.69357 -0.00064 0.00508 -0.01639 -0.01121 1.68236 A10 2.99474 0.00235 -0.00970 0.02865 0.01911 3.01385 A11 3.33531 -0.00294 0.00581 -0.02228 -0.01631 3.31901 D1 1.46007 0.00345 -0.00821 0.04050 0.03189 1.49197 D2 -1.55672 -0.00084 0.00493 -0.02638 -0.02154 -1.57826 D3 1.56814 0.00000 -0.00037 0.00486 0.00451 1.57264 D4 -1.90826 0.00428 0.01739 0.03275 0.05024 -1.85803 D5 3.12486 0.00084 -0.00529 0.03125 0.02605 -3.13228 D6 -1.57714 0.00010 -0.00199 0.01160 0.00971 -1.56743 D7 1.58119 -0.00074 0.00330 -0.01965 -0.01633 1.56485 Item Value Threshold Converged? Maximum Force 0.008576 0.000450 NO RMS Force 0.003006 0.000300 NO Maximum Displacement 0.053951 0.001800 NO RMS Displacement 0.027838 0.001200 NO Predicted change in Energy=-6.715599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.001747 -0.000762 -0.392283 2 9 0 -1.662816 0.003252 -0.213791 3 9 0 0.004936 -1.282670 0.571322 4 9 0 0.003759 1.279874 0.572460 5 9 0 1.657884 0.002241 -0.206579 6 0 0 -0.002016 -0.001934 -2.402283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.670636 0.000000 3 F 1.603704 2.247530 0.000000 4 F 1.603368 2.241746 2.562544 0.000000 5 F 1.669992 3.320708 2.233465 2.230555 0.000000 6 Bq 2.010000 2.747322 3.237694 3.239160 2.752527 6 6 Bq 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2093886 4.0834648 3.0238879 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.5185036739 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.75D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Initial guess from the checkpoint file: "H:\Documents\1styearlab\sf4.chk" B after Tr= -0.001100 0.000083 0.000365 Rot= 1.000000 -0.000610 -0.000010 0.000000 Ang= -0.07 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5933301. 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) = -797.458896342 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001679741 0.000341558 0.007071003 2 9 0.000597747 -0.000520751 -0.002023740 3 9 -0.001798919 0.003921613 -0.000769413 4 9 -0.001474570 -0.003471848 -0.000531384 5 9 0.000996001 -0.000270573 -0.003746466 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071003 RMS 0.002432193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004264062 RMS 0.001985573 Search for a local minimum. Step number 4 out of a maximum of 33 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= -8.44D-04 DEPred=-6.72D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 9.6727D-01 3.3192D-01 Trust test= 1.26D+00 RLast= 1.11D-01 DXMaxT set to 5.75D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04512 0.05525 0.05610 0.07227 0.09562 Eigenvalues --- 0.20635 0.24722 0.26531 0.46555 0.53201 Eigenvalues --- 0.53401 0.60042 RFO step: Lambda=-6.36151907D-04 EMin= 4.51207266D-02 Quartic linear search produced a step of 0.34600. Iteration 1 RMS(Cart)= 0.03105044 RMS(Int)= 0.00053072 Iteration 2 RMS(Cart)= 0.00043401 RMS(Int)= 0.00030614 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00030614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15704 -0.00081 0.01060 0.00820 0.01881 3.17585 R2 3.03056 -0.00360 0.00076 -0.00702 -0.00626 3.02430 R3 3.02993 -0.00310 -0.00001 -0.00594 -0.00595 3.02398 R4 3.15583 0.00057 0.00912 0.01126 0.02038 3.17620 R5 3.79835 0.00000 0.00000 0.00000 0.00000 3.79835 A1 1.51263 -0.00013 0.00787 -0.00691 0.00129 1.51392 A2 1.50796 0.00041 0.00312 0.00015 0.00396 1.51192 A3 1.67771 -0.00100 -0.00455 -0.01507 -0.01945 1.65826 A4 1.85136 -0.00194 -0.01767 -0.03522 -0.05319 1.79817 A5 1.50122 0.00254 -0.00126 0.01804 0.01694 1.51816 A6 2.21479 0.00101 0.00880 0.01766 0.02655 2.24134 A7 1.49898 0.00266 -0.00310 0.02025 0.01773 1.51670 A8 2.21700 0.00093 0.00890 0.01773 0.02664 2.24365 A9 1.68236 -0.00385 -0.00388 -0.01641 -0.02013 1.66223 A10 3.01385 0.00241 0.00661 0.01114 0.01822 3.03207 A11 3.31901 -0.00426 -0.00564 -0.03096 -0.03587 3.28314 D1 1.49197 0.00015 0.01103 -0.00414 0.00668 1.49864 D2 -1.57826 0.00080 -0.00745 0.01800 0.01075 -1.56751 D3 1.57264 -0.00014 0.00156 -0.00925 -0.00749 1.56515 D4 -1.85803 0.00244 0.01738 0.03909 0.05627 -1.80176 D5 -3.13228 -0.00094 0.00901 -0.02726 -0.01825 3.13266 D6 -1.56743 -0.00040 0.00336 -0.01227 -0.00866 -1.57609 D7 1.56485 0.00054 -0.00565 0.01499 0.00959 1.57444 Item Value Threshold Converged? Maximum Force 0.004264 0.000450 NO RMS Force 0.001986 0.000300 NO Maximum Displacement 0.066591 0.001800 NO RMS Displacement 0.031083 0.001200 NO Predicted change in Energy=-3.751428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.001848 -0.000184 -0.392207 2 9 0 -1.672043 0.001727 -0.242322 3 9 0 -0.001806 -1.253420 0.603100 4 9 0 -0.002027 1.251882 0.604295 5 9 0 1.675879 0.001446 -0.241817 6 0 0 -0.001851 -0.001451 -2.402203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.680589 0.000000 3 F 1.600391 2.253846 0.000000 4 F 1.600219 2.251355 2.505303 0.000000 5 F 1.680774 3.347922 2.259027 2.257181 0.000000 6 Bq 2.010000 2.730318 3.255653 3.257281 2.735335 6 6 Bq 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2700958 3.9652429 3.0427065 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.8458906236 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.54D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Initial guess from the checkpoint file: "H:\Documents\1styearlab\sf4.chk" B after Tr= 0.000861 -0.000013 -0.000007 Rot= 1.000000 0.000112 0.000055 0.000000 Ang= 0.01 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5933301. 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) = -797.459314470 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000781953 0.000157889 0.008784545 2 9 0.004170666 -0.000211966 -0.002603854 3 9 0.000648115 0.002932304 -0.002226865 4 9 0.000725444 -0.002723892 -0.002103374 5 9 -0.004762272 -0.000154334 -0.001850452 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008784545 RMS 0.002929720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004908891 RMS 0.001938775 Search for a local minimum. Step number 5 out of a maximum of 33 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 5 DE= -4.18D-04 DEPred=-3.75D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 9.6727D-01 3.2849D-01 Trust test= 1.11D+00 RLast= 1.09D-01 DXMaxT set to 5.75D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04236 0.04870 0.05610 0.07163 0.09363 Eigenvalues --- 0.18552 0.24813 0.25999 0.48353 0.53202 Eigenvalues --- 0.53909 0.61906 RFO step: Lambda=-2.27438157D-04 EMin= 4.23628607D-02 Quartic linear search produced a step of 0.09517. Iteration 1 RMS(Cart)= 0.01170927 RMS(Int)= 0.00009407 Iteration 2 RMS(Cart)= 0.00007406 RMS(Int)= 0.00006148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17585 -0.00439 0.00179 -0.00523 -0.00344 3.17241 R2 3.02430 -0.00368 -0.00060 -0.00683 -0.00742 3.01688 R3 3.02398 -0.00344 -0.00057 -0.00647 -0.00703 3.01694 R4 3.17620 -0.00491 0.00194 -0.00625 -0.00431 3.17189 R5 3.79835 0.00000 0.00000 0.00000 0.00000 3.79835 A1 1.51392 0.00092 0.00012 0.00785 0.00805 1.52197 A2 1.51192 0.00145 0.00038 0.01055 0.01104 1.52297 A3 1.65826 -0.00177 -0.00185 -0.00959 -0.01144 1.64683 A4 1.79817 -0.00007 -0.00506 -0.00774 -0.01285 1.78532 A5 1.51816 0.00052 0.00161 0.00173 0.00337 1.52152 A6 2.24134 0.00007 0.00253 0.00397 0.00651 2.24786 A7 1.51670 0.00057 0.00169 0.00231 0.00410 1.52081 A8 2.24365 0.00001 0.00254 0.00382 0.00636 2.25001 A9 1.66223 -0.00102 -0.00192 -0.00935 -0.01122 1.65101 A10 3.03207 0.00144 0.00173 0.00957 0.01142 3.04349 A11 3.28314 -0.00242 -0.00341 -0.01660 -0.01989 3.26325 D1 1.49864 0.00130 0.00064 0.01115 0.01168 1.51032 D2 -1.56751 0.00022 0.00102 -0.00277 -0.00172 -1.56922 D3 1.56515 0.00045 -0.00071 0.00619 0.00552 1.57067 D4 -1.80176 0.00014 0.00536 0.00804 0.01337 -1.78839 D5 3.13266 0.00023 -0.00174 0.00896 0.00724 3.13989 D6 -1.57609 0.00015 -0.00082 0.00483 0.00407 -1.57202 D7 1.57444 -0.00009 0.00091 -0.00413 -0.00317 1.57127 Item Value Threshold Converged? Maximum Force 0.004909 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.030163 0.001800 NO RMS Displacement 0.011699 0.001200 NO Predicted change in Energy=-1.180710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000441 0.000425 -0.387708 2 9 0 -1.673331 -0.000077 -0.258283 3 9 0 0.000060 -1.243259 0.613265 4 9 0 0.000998 1.243240 0.614398 5 9 0 1.673688 0.000507 -0.255119 6 0 0 -0.001855 -0.000835 -2.397706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.678768 0.000000 3 F 1.596464 2.259500 0.000000 4 F 1.596498 2.260704 2.486499 0.000000 5 F 1.678492 3.347020 2.258777 2.257949 0.000000 6 Bq 2.010000 2.714952 3.257233 3.258911 2.719950 6 6 Bq 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2901714 3.9473772 3.0601992 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.1869673157 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.50D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Initial guess from the checkpoint file: "H:\Documents\1styearlab\sf4.chk" B after Tr= -0.000357 -0.000049 -0.000326 Rot= 1.000000 0.000152 -0.000030 0.000000 Ang= 0.02 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5933301. 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) = -797.459473025 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000145051 -0.000005403 0.003325116 2 9 0.003292108 0.000099075 -0.000570804 3 9 -0.000086342 0.001398891 -0.000969730 4 9 -0.000313160 -0.001422851 -0.000988302 5 9 -0.003037657 -0.000069712 -0.000796279 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003325116 RMS 0.001455285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003326346 RMS 0.001098537 Search for a local minimum. Step number 6 out of a maximum of 33 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 5 6 DE= -1.59D-04 DEPred=-1.18D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 9.6727D-01 1.2756D-01 Trust test= 1.34D+00 RLast= 4.25D-02 DXMaxT set to 5.75D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04560 0.04884 0.05610 0.07235 0.09427 Eigenvalues --- 0.18373 0.24859 0.27213 0.43651 0.50784 Eigenvalues --- 0.53297 0.54178 RFO step: Lambda=-4.37233047D-05 EMin= 4.55996925D-02 Quartic linear search produced a step of 0.51745. Iteration 1 RMS(Cart)= 0.00536851 RMS(Int)= 0.00003119 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00002689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17241 -0.00333 -0.00178 -0.00626 -0.00804 3.16437 R2 3.01688 -0.00170 -0.00384 -0.00125 -0.00509 3.01179 R3 3.01694 -0.00173 -0.00364 -0.00166 -0.00530 3.01165 R4 3.17189 -0.00309 -0.00223 -0.00555 -0.00778 3.16411 R5 3.79835 0.00000 0.00000 0.00000 0.00000 3.79835 A1 1.52197 0.00010 0.00417 -0.00034 0.00386 1.52583 A2 1.52297 -0.00001 0.00571 -0.00507 0.00070 1.52366 A3 1.64683 -0.00015 -0.00592 0.00101 -0.00491 1.64192 A4 1.78532 -0.00014 -0.00665 0.00208 -0.00458 1.78074 A5 1.52152 0.00034 0.00174 0.00156 0.00331 1.52484 A6 2.24786 0.00007 0.00337 -0.00104 0.00233 2.25019 A7 1.52081 0.00044 0.00212 0.00192 0.00408 1.52489 A8 2.25001 0.00007 0.00329 -0.00105 0.00225 2.25225 A9 1.65101 -0.00055 -0.00581 0.00073 -0.00505 1.64597 A10 3.04349 0.00044 0.00591 0.00122 0.00718 3.05067 A11 3.26325 -0.00055 -0.01029 0.00322 -0.00702 3.25624 D1 1.51032 0.00011 0.00604 -0.00160 0.00438 1.51470 D2 -1.56922 -0.00001 -0.00089 -0.00030 -0.00118 -1.57041 D3 1.57067 -0.00014 0.00286 -0.00579 -0.00291 1.56776 D4 -1.78839 0.00019 0.00692 -0.00188 0.00503 -1.78335 D5 3.13989 -0.00012 0.00375 -0.00549 -0.00173 3.13816 D6 -1.57202 0.00001 0.00210 -0.00251 -0.00038 -1.57240 D7 1.57127 0.00013 -0.00164 0.00298 0.00135 1.57262 Item Value Threshold Converged? Maximum Force 0.003326 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.012254 0.001800 NO RMS Displacement 0.005365 0.001200 NO Predicted change in Energy=-4.323656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000762 -0.000006 -0.385200 2 9 0 -1.669363 0.001538 -0.264065 3 9 0 0.000471 -1.239307 0.616918 4 9 0 -0.000618 1.238326 0.617994 5 9 0 1.670570 0.000617 -0.261603 6 0 0 -0.001821 -0.001168 -2.395198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.674513 0.000000 3 F 1.593771 2.259242 0.000000 4 F 1.593696 2.256631 2.477634 0.000000 5 F 1.674376 3.339934 2.257973 2.257982 0.000000 6 Bq 2.010000 2.705999 3.256660 3.258170 2.710926 6 6 Bq 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3050035 3.9542062 3.0763722 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.7102195771 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Initial guess from the checkpoint file: "H:\Documents\1styearlab\sf4.chk" B after Tr= 0.000070 0.000001 -0.000182 Rot= 1.000000 -0.000079 0.000002 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=5933301. 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) = -797.459519732 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000069588 0.000102116 -0.000710830 2 9 0.000911175 -0.000213661 0.000154830 3 9 -0.000132734 0.000143019 0.000158220 4 9 0.000159485 -0.000035126 0.000224802 5 9 -0.000868339 0.000003653 0.000172979 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911175 RMS 0.000360915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897785 RMS 0.000298423 Search for a local minimum. Step number 7 out of a maximum of 33 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 6 7 DE= -4.67D-05 DEPred=-4.32D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 9.6727D-01 6.4579D-02 Trust test= 1.08D+00 RLast= 2.15D-02 DXMaxT set to 5.75D-01 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04704 0.04997 0.05610 0.07355 0.09587 Eigenvalues --- 0.20639 0.24877 0.27730 0.32670 0.52633 Eigenvalues --- 0.53299 0.54142 RFO step: Lambda=-6.39468189D-06 EMin= 4.70389412D-02 Quartic linear search produced a step of 0.09503. Iteration 1 RMS(Cart)= 0.00124898 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16437 -0.00090 -0.00076 -0.00182 -0.00258 3.16179 R2 3.01179 -0.00001 -0.00048 0.00023 -0.00026 3.01154 R3 3.01165 0.00011 -0.00050 0.00045 -0.00006 3.01159 R4 3.16411 -0.00085 -0.00074 -0.00179 -0.00252 3.16159 R5 3.79835 0.00000 0.00000 0.00000 0.00000 3.79835 A1 1.52583 -0.00018 0.00037 -0.00196 -0.00159 1.52424 A2 1.52366 0.00003 0.00007 0.00112 0.00118 1.52485 A3 1.64192 0.00013 -0.00047 0.00112 0.00065 1.64257 A4 1.78074 -0.00025 -0.00044 -0.00030 -0.00074 1.78000 A5 1.52484 -0.00013 0.00031 -0.00087 -0.00056 1.52428 A6 2.25019 0.00013 0.00022 0.00015 0.00037 2.25056 A7 1.52489 -0.00019 0.00039 -0.00117 -0.00078 1.52411 A8 2.25225 0.00012 0.00021 0.00016 0.00037 2.25262 A9 1.64597 0.00022 -0.00048 0.00114 0.00066 1.64663 A10 3.05067 -0.00031 0.00068 -0.00283 -0.00215 3.04852 A11 3.25624 0.00020 -0.00067 0.00063 -0.00004 3.25620 D1 1.51470 -0.00017 0.00042 -0.00175 -0.00133 1.51337 D2 -1.57041 0.00013 -0.00011 0.00161 0.00149 -1.56891 D3 1.56776 0.00015 -0.00028 0.00236 0.00208 1.56984 D4 -1.78335 0.00023 0.00048 0.00019 0.00067 -1.78269 D5 3.13816 0.00003 -0.00016 0.00075 0.00059 3.13875 D6 -1.57240 -0.00003 -0.00004 0.00019 0.00015 -1.57225 D7 1.57262 -0.00006 0.00013 -0.00057 -0.00044 1.57219 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.002921 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-3.550058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000638 0.000437 -0.385669 2 9 0 -1.668053 0.000037 -0.263638 3 9 0 -0.000117 -1.238361 0.616854 4 9 0 0.000336 1.238400 0.617933 5 9 0 1.669024 0.000262 -0.260967 6 0 0 -0.001827 -0.000774 -2.395667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.673148 0.000000 3 F 1.593636 2.256303 0.000000 4 F 1.593665 2.257041 2.476762 0.000000 5 F 1.673040 3.337078 2.256278 2.256096 0.000000 6 Bq 2.010000 2.705893 3.256825 3.258427 2.710847 6 6 Bq 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3083944 3.9598827 3.0805387 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8571341422 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Initial guess from the checkpoint file: "H:\Documents\1styearlab\sf4.chk" B after Tr= -0.000029 -0.000017 0.000034 Rot= 1.000000 0.000096 -0.000002 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=5933301. 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) = -797.459523894 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027024 -0.000014998 -0.000622214 2 9 0.000265790 0.000060121 0.000105724 3 9 -0.000003078 -0.000149972 0.000244653 4 9 -0.000105924 0.000121143 0.000225907 5 9 -0.000183813 -0.000016294 0.000045930 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622214 RMS 0.000192785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270486 RMS 0.000119245 Search for a local minimum. Step number 8 out of a maximum of 33 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 7 8 DE= -4.16D-06 DEPred=-3.55D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-03 DXNew= 9.6727D-01 1.7396D-02 Trust test= 1.17D+00 RLast= 5.80D-03 DXMaxT set to 5.75D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.04906 0.04987 0.05610 0.07472 0.10740 Eigenvalues --- 0.17446 0.24877 0.25543 0.28422 0.53096 Eigenvalues --- 0.54174 0.55485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.32645648D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20645 -0.20645 Iteration 1 RMS(Cart)= 0.00051804 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16179 -0.00026 -0.00053 -0.00051 -0.00104 3.16075 R2 3.01154 0.00027 -0.00005 0.00056 0.00051 3.01204 R3 3.01159 0.00024 -0.00001 0.00047 0.00046 3.01205 R4 3.16159 -0.00018 -0.00052 -0.00038 -0.00090 3.16069 R5 3.79835 0.00000 0.00000 0.00000 0.00000 3.79835 A1 1.52424 -0.00003 -0.00033 0.00016 -0.00017 1.52406 A2 1.52485 -0.00013 0.00024 -0.00112 -0.00087 1.52397 A3 1.64257 0.00011 0.00014 0.00036 0.00049 1.64306 A4 1.78000 -0.00012 -0.00015 -0.00050 -0.00066 1.77934 A5 1.52428 -0.00003 -0.00011 -0.00020 -0.00032 1.52397 A6 2.25056 0.00006 0.00008 0.00025 0.00032 2.25088 A7 1.52411 0.00000 -0.00016 0.00024 0.00008 1.52419 A8 2.25262 0.00006 0.00008 0.00025 0.00033 2.25295 A9 1.64663 0.00003 0.00014 0.00034 0.00047 1.64710 A10 3.04852 -0.00007 -0.00044 -0.00005 -0.00049 3.04803 A11 3.25620 0.00013 -0.00001 0.00085 0.00084 3.25704 D1 1.51337 -0.00005 -0.00027 -0.00005 -0.00033 1.51305 D2 -1.56891 -0.00005 0.00031 -0.00050 -0.00020 -1.56911 D3 1.56984 -0.00007 0.00043 -0.00114 -0.00071 1.56913 D4 -1.78269 0.00012 0.00014 0.00051 0.00064 -1.78204 D5 3.13875 -0.00002 0.00012 -0.00063 -0.00051 3.13824 D6 -1.57225 0.00001 0.00003 -0.00003 0.00000 -1.57225 D7 1.57219 0.00004 -0.00009 0.00060 0.00051 1.57270 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-6.567338D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6731 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.5936 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.5937 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.673 -DE/DX = -0.0002 ! ! R5 R(1,6) 2.01 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.3324 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.3673 -DE/DX = -0.0001 ! ! A3 A(2,1,6) 94.1123 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 101.9865 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 87.3349 -DE/DX = 0.0 ! ! A6 A(3,1,6) 128.9476 -DE/DX = 0.0001 ! ! A7 A(4,1,5) 87.3251 -DE/DX = 0.0 ! ! A8 A(4,1,6) 129.0658 -DE/DX = 0.0001 ! ! A9 A(5,1,6) 94.3449 -DE/DX = 0.0 ! ! A10 L(2,1,5,3,-1) 174.6673 -DE/DX = -0.0001 ! ! A11 L(2,1,5,3,-2) 186.5664 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 86.7099 -DE/DX = -0.0001 ! ! D2 D(2,1,6,3) -89.892 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 89.9453 -DE/DX = -0.0001 ! ! D4 D(3,1,5,4) -102.1404 -DE/DX = 0.0001 ! ! D5 D(3,1,6,4) 179.8372 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0831 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000638 0.000437 -0.385669 2 9 0 -1.668053 0.000037 -0.263638 3 9 0 -0.000117 -1.238361 0.616854 4 9 0 0.000336 1.238400 0.617933 5 9 0 1.669024 0.000262 -0.260967 6 0 0 -0.001827 -0.000774 -2.395667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.673148 0.000000 3 F 1.593636 2.256303 0.000000 4 F 1.593665 2.257041 2.476762 0.000000 5 F 1.673040 3.337078 2.256278 2.256096 0.000000 6 Bq 2.010000 2.705893 3.256825 3.258427 2.710847 6 6 Bq 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3083944 3.9598827 3.0805387 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.19357 -24.77430 -24.77428 -24.70198 -24.70196 Alpha occ. eigenvalues -- -8.21384 -6.17947 -6.17805 -6.17181 -1.32249 Alpha occ. eigenvalues -- -1.26085 -1.19414 -1.17952 -0.78970 -0.61621 Alpha occ. eigenvalues -- -0.59430 -0.57955 -0.50847 -0.49129 -0.47584 Alpha occ. eigenvalues -- -0.47386 -0.42560 -0.41697 -0.40569 -0.39765 Alpha occ. eigenvalues -- -0.34266 Alpha virt. eigenvalues -- -0.07914 -0.00766 0.05845 0.25347 0.29969 Alpha virt. eigenvalues -- 0.30258 0.30579 0.54169 0.56896 0.57847 Alpha virt. eigenvalues -- 0.80881 0.84278 1.07946 1.09454 1.10551 Alpha virt. eigenvalues -- 1.12461 1.12683 1.17980 1.18731 1.19773 Alpha virt. eigenvalues -- 1.29236 1.30482 1.34389 1.41893 1.44826 Alpha virt. eigenvalues -- 1.45630 1.73019 1.73335 1.73713 1.74125 Alpha virt. eigenvalues -- 1.76680 1.79781 1.80336 1.83038 1.84589 Alpha virt. eigenvalues -- 1.85309 1.96388 1.97156 1.98565 1.99014 Alpha virt. eigenvalues -- 1.99582 2.03642 2.04256 2.14856 2.37820 Alpha virt. eigenvalues -- 2.42552 2.72906 2.80258 3.77348 3.89118 Alpha virt. eigenvalues -- 4.08362 4.37739 4.90090 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.19357 -24.77430 -24.77428 -24.70198 -24.70196 1 1 S 1S 0.99613 0.00001 0.00001 0.00000 0.00000 2 2S 0.01486 0.00003 0.00003 0.00002 0.00002 3 2PX 0.00000 0.00000 0.00000 0.00010 -0.00010 4 2PY 0.00000 -0.00011 0.00011 0.00000 0.00000 5 2PZ 0.00016 -0.00007 -0.00007 -0.00001 -0.00001 6 3S -0.02391 -0.00014 -0.00014 -0.00057 -0.00055 7 3PX 0.00000 0.00000 0.00000 -0.00018 0.00019 8 3PY 0.00000 0.00042 -0.00042 0.00000 0.00000 9 3PZ -0.00014 0.00025 0.00025 0.00003 0.00003 10 4S 0.00194 -0.00172 -0.00171 -0.00080 -0.00077 11 4PX 0.00000 0.00000 0.00000 0.00114 -0.00118 12 4PY 0.00000 -0.00039 0.00039 0.00000 0.00000 13 4PZ -0.00032 -0.00085 -0.00084 -0.00022 -0.00021 14 5XX 0.00850 0.00010 0.00010 0.00082 0.00079 15 5YY 0.00854 0.00049 0.00049 0.00018 0.00018 16 5ZZ 0.00854 0.00040 0.00039 0.00019 0.00018 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00005 0.00005 19 5YZ 0.00000 0.00040 -0.00040 0.00000 0.00000 20 2 F 1S 0.00000 -0.00003 -0.00003 0.99276 -0.01825 21 2S 0.00004 -0.00017 -0.00017 0.01921 0.00013 22 2PX 0.00001 -0.00001 -0.00001 0.00048 0.00004 23 2PY 0.00000 0.00002 -0.00002 0.00000 0.00000 24 2PZ -0.00001 0.00000 0.00000 -0.00002 -0.00002 25 3S 0.00016 0.00077 0.00077 0.01649 -0.00184 26 3PX 0.00021 0.00008 0.00008 0.00005 -0.00025 27 3PY 0.00000 -0.00009 0.00009 0.00000 0.00000 28 3PZ 0.00003 0.00000 0.00000 0.00002 0.00008 29 4XX -0.00010 -0.00017 -0.00017 -0.00852 0.00039 30 4YY 0.00004 -0.00018 -0.00018 -0.00832 0.00052 31 4ZZ 0.00004 -0.00014 -0.00014 -0.00832 0.00052 32 4XY 0.00000 -0.00009 0.00009 0.00000 0.00000 33 4XZ 0.00002 -0.00005 -0.00005 0.00002 0.00003 34 4YZ 0.00000 -0.00005 0.00005 0.00000 0.00000 35 3 F 1S -0.00002 0.00450 0.99292 -0.00004 -0.00004 36 2S -0.00010 -0.00022 0.01925 -0.00009 -0.00008 37 2PX 0.00000 0.00000 0.00000 -0.00001 0.00001 38 2PY -0.00003 0.00000 0.00051 0.00000 0.00000 39 2PZ 0.00001 -0.00001 -0.00043 0.00000 0.00000 40 3S 0.00066 0.00126 0.01647 0.00047 0.00045 41 3PX 0.00000 0.00000 0.00000 0.00003 -0.00003 42 3PY 0.00025 0.00018 -0.00006 0.00003 0.00003 43 3PZ -0.00013 -0.00007 0.00017 0.00000 0.00000 44 4XX -0.00006 -0.00022 -0.00829 -0.00017 -0.00017 45 4YY -0.00015 -0.00028 -0.00848 -0.00009 -0.00008 46 4ZZ -0.00014 -0.00022 -0.00844 -0.00007 -0.00007 47 4XY 0.00000 0.00000 0.00000 0.00008 -0.00008 48 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00005 49 4YZ 0.00012 -0.00003 0.00020 0.00003 0.00003 50 4 F 1S -0.00002 0.99292 -0.00462 -0.00004 -0.00004 51 2S -0.00010 0.01924 -0.00040 -0.00009 -0.00008 52 2PX 0.00000 0.00000 0.00000 -0.00001 0.00001 53 2PY 0.00003 -0.00051 0.00000 0.00000 0.00000 54 2PZ 0.00001 -0.00043 0.00000 0.00000 0.00000 55 3S 0.00066 0.01648 0.00111 0.00047 0.00045 56 3PX 0.00000 0.00000 0.00000 0.00003 -0.00003 57 3PY -0.00025 0.00006 -0.00018 -0.00003 -0.00003 58 3PZ -0.00013 0.00017 -0.00007 0.00000 0.00000 59 4XX -0.00006 -0.00830 -0.00014 -0.00017 -0.00017 60 4YY -0.00015 -0.00848 -0.00020 -0.00009 -0.00008 61 4ZZ -0.00014 -0.00844 -0.00014 -0.00007 -0.00007 62 4XY 0.00000 0.00000 0.00000 -0.00008 0.00008 63 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00005 64 4YZ -0.00012 -0.00020 0.00004 -0.00003 -0.00003 65 5 F 1S 0.00000 -0.00003 -0.00003 0.01842 0.99276 66 2S 0.00004 -0.00017 -0.00017 0.00083 0.01919 67 2PX -0.00001 0.00001 0.00001 -0.00006 -0.00048 68 2PY 0.00000 0.00002 -0.00002 0.00000 0.00000 69 2PZ -0.00001 0.00000 0.00000 -0.00002 -0.00002 70 3S 0.00016 0.00078 0.00077 -0.00123 0.01655 71 3PX -0.00021 -0.00008 -0.00008 0.00025 -0.00006 72 3PY 0.00000 -0.00009 0.00009 0.00000 0.00000 73 3PZ 0.00003 0.00000 0.00000 0.00009 0.00002 74 4XX -0.00010 -0.00017 -0.00017 0.00008 -0.00853 75 4YY 0.00004 -0.00018 -0.00018 0.00022 -0.00833 76 4ZZ 0.00004 -0.00015 -0.00014 0.00021 -0.00833 77 4XY 0.00000 0.00009 -0.00009 0.00000 0.00000 78 4XZ -0.00002 0.00005 0.00005 -0.00003 -0.00002 79 4YZ 0.00000 -0.00005 0.00005 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.21384 -6.17947 -6.17805 -6.17181 -1.32249 1 1 S 1S -0.27997 0.00000 0.00000 0.00567 0.03191 2 2S 1.02287 0.00000 0.00000 -0.02156 -0.14254 3 2PX -0.00001 0.00020 0.99099 -0.00067 0.00001 4 2PY -0.00001 0.99102 -0.00020 -0.00060 0.00003 5 2PZ 0.01924 0.00060 0.00067 0.99130 -0.04744 6 3S 0.06801 0.00000 0.00000 0.00065 0.28268 7 3PX 0.00000 0.00001 0.03123 -0.00002 -0.00002 8 3PY 0.00000 0.03128 -0.00001 -0.00002 -0.00006 9 3PZ 0.00358 0.00002 0.00002 0.02912 0.09524 10 4S -0.00893 0.00000 0.00000 0.00744 0.00569 11 4PX 0.00000 0.00000 -0.00425 0.00000 0.00001 12 4PY 0.00000 -0.00592 0.00000 0.00000 0.00001 13 4PZ 0.00067 0.00000 0.00000 -0.00334 -0.01376 14 5XX -0.01324 0.00000 0.00000 -0.00213 -0.01023 15 5YY -0.01372 0.00000 0.00000 -0.00025 0.00615 16 5ZZ -0.01461 0.00000 0.00000 0.00214 -0.00370 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 18 5XZ 0.00000 0.00000 0.00218 0.00000 0.00001 19 5YZ 0.00000 0.00440 0.00000 0.00000 0.00000 20 2 F 1S -0.00001 0.00000 -0.00010 0.00013 -0.05342 21 2S 0.00031 0.00000 -0.00139 0.00074 0.11837 22 2PX 0.00016 0.00000 -0.00036 -0.00001 0.03396 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00001 0.00000 0.00003 0.00007 0.00305 25 3S -0.00104 0.00000 0.00454 -0.00307 0.10616 26 3PX -0.00216 0.00000 0.00401 -0.00047 0.01757 27 3PY 0.00000 -0.00023 0.00000 0.00000 0.00000 28 3PZ 0.00004 0.00000 -0.00029 -0.00050 0.00202 29 4XX -0.00086 0.00000 0.00065 0.00058 0.00978 30 4YY 0.00026 0.00000 -0.00100 0.00048 0.00268 31 4ZZ 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0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 -0.00004 0.00001 0.00000 71 3PX -0.00013 0.00002 0.00000 -0.00001 0.00000 72 3PY -0.00007 0.00005 0.00012 -0.00003 0.00001 73 3PZ 0.00001 0.00016 0.00000 -0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.57238 52 2PX 0.00000 0.89365 53 2PY 0.00000 0.00000 0.72850 54 2PZ 0.00000 0.00000 0.00000 0.77323 55 3S 0.43791 0.00000 0.00000 0.00000 0.61984 56 3PX 0.00000 0.30467 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.23893 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.26183 0.00000 59 4XX 0.00297 0.00000 0.00000 0.00000 0.00289 60 4YY 0.00852 0.00000 0.00000 0.00000 0.00967 61 4ZZ 0.00669 0.00000 0.00000 0.00000 0.00765 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 70 3S 0.00003 -0.00034 -0.00003 0.00012 0.00090 71 3PX -0.00018 -0.00080 -0.00063 -0.00005 0.00036 72 3PY -0.00020 -0.00030 -0.00009 -0.00033 -0.00235 73 3PZ -0.00010 -0.00009 -0.00025 -0.00002 -0.00201 74 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00010 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 77 4XY 0.00000 0.00001 0.00000 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 57 58 59 60 56 3PX 0.41870 57 3PY 0.00000 0.31640 58 3PZ 0.00000 0.00000 0.35893 59 4XX 0.00000 0.00000 0.00000 0.00061 60 4YY 0.00000 0.00000 0.00000 0.00012 0.00381 61 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00004 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00027 -0.00009 -0.00003 0.00000 0.00000 67 2PX -0.00060 -0.00060 -0.00009 0.00000 0.00000 68 2PY -0.00024 -0.00014 -0.00035 0.00001 0.00000 69 2PZ 0.00002 -0.00031 -0.00003 0.00001 0.00000 70 3S -0.00303 -0.00018 0.00148 0.00003 -0.00003 71 3PX -0.00423 -0.00388 0.00010 0.00002 -0.00016 72 3PY -0.00053 -0.00052 -0.00250 0.00020 -0.00005 73 3PZ 0.00078 -0.00212 0.00001 0.00017 -0.00004 74 4XX -0.00025 -0.00014 -0.00016 0.00000 0.00000 75 4YY 0.00013 -0.00003 -0.00005 0.00000 0.00000 76 4ZZ 0.00004 0.00002 -0.00005 0.00000 0.00000 77 4XY 0.00018 0.00000 -0.00005 0.00000 0.00000 78 4XZ 0.00012 -0.00002 0.00000 0.00000 0.00000 79 4YZ 0.00008 0.00001 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00266 62 4XY 0.00000 0.00122 63 4XZ 0.00000 0.00000 0.00080 64 4YZ 0.00000 0.00000 0.00000 0.00144 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08620 66 2S 0.00000 0.00000 0.00000 0.00000 -0.05212 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 -0.00004 0.00001 -0.04002 71 3PX -0.00013 0.00002 0.00000 -0.00001 0.00000 72 3PY -0.00007 0.00005 0.00012 -0.00003 0.00000 73 3PZ 0.00001 0.00016 0.00000 -0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00044 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 77 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.55550 67 2PX 0.00000 0.68544 68 2PY 0.00000 0.00000 0.83969 69 2PZ 0.00000 0.00000 0.00000 0.86042 70 3S 0.44158 0.00000 0.00000 0.00000 0.65795 71 3PX 0.00000 0.23532 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.29972 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.30845 0.00000 74 4XX 0.00912 0.00000 0.00000 0.00000 0.00991 75 4YY 0.00264 0.00000 0.00000 0.00000 0.00144 76 4ZZ 0.00236 0.00000 0.00000 0.00000 0.00036 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 71 72 73 74 75 71 3PX 0.32831 72 3PY 0.00000 0.42974 73 3PZ 0.00000 0.00000 0.44401 74 4XX 0.00000 0.00000 0.00000 0.00421 75 4YY 0.00000 0.00000 0.00000 0.00017 0.00064 76 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00022 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 0.00081 77 4XY 0.00000 0.00148 78 4XZ 0.00000 0.00000 0.00144 79 4YZ 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.98996 3 2PX 1.98696 4 2PY 1.98647 5 2PZ 1.98948 6 3S 1.57159 7 3PX 0.68716 8 3PY 0.59557 9 3PZ 0.91838 10 4S 0.32084 11 4PX 0.04329 12 4PY 0.11843 13 4PZ 0.17788 14 5XX 0.06593 15 5YY 0.03709 16 5ZZ 0.01979 17 5XY 0.05327 18 5XZ 0.04664 19 5YZ 0.07314 20 2 F 1S 1.99317 21 2S 0.95327 22 2PX 0.96296 23 2PY 1.14843 24 2PZ 1.17394 25 3S 0.96985 26 3PX 0.60275 27 3PY 0.75550 28 3PZ 0.76330 29 4XX 0.03720 30 4YY 0.00754 31 4ZZ 0.00696 32 4XY 0.00320 33 4XZ 0.00336 34 4YZ 0.00029 35 3 F 1S 1.99317 36 2S 0.96868 37 2PX 1.20500 38 2PY 1.01347 39 2PZ 1.06579 40 3S 0.94146 41 3PX 0.73763 42 3PY 0.61984 43 3PZ 0.65997 44 4XX 0.00903 45 4YY 0.03054 46 4ZZ 0.02267 47 4XY 0.00281 48 4XZ 0.00181 49 4YZ 0.00613 50 4 F 1S 1.99317 51 2S 0.96868 52 2PX 1.20497 53 2PY 1.01368 54 2PZ 1.06560 55 3S 0.94147 56 3PX 0.73763 57 3PY 0.62001 58 3PZ 0.65981 59 4XX 0.00903 60 4YY 0.03051 61 4ZZ 0.02270 62 4XY 0.00281 63 4XZ 0.00181 64 4YZ 0.00613 65 5 F 1S 1.99317 66 2S 0.95327 67 2PX 0.96296 68 2PY 1.14846 69 2PZ 1.17395 70 3S 0.96983 71 3PX 0.60275 72 3PY 0.75549 73 3PZ 0.76327 74 4XX 0.03720 75 4YY 0.00754 76 4ZZ 0.00696 77 4XY 0.00320 78 4XZ 0.00337 79 4YZ 0.00029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.120811 0.097511 0.182360 0.182318 0.097540 0.000000 2 F 0.097511 9.331569 -0.024286 -0.024221 0.001146 0.000000 3 F 0.182360 -0.024286 9.155525 -0.011302 -0.024289 0.000000 4 F 0.182318 -0.024221 -0.011302 9.155514 -0.024298 0.000000 5 F 0.097540 0.001146 -0.024289 -0.024298 9.331620 0.000000 6 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges: 1 1 S 1.319458 2 F -0.381720 3 F -0.278008 4 F -0.278011 5 F -0.381720 6 Bq 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319458 2 F -0.381720 3 F -0.278008 4 F -0.278011 5 F -0.381720 6 Bq 0.000000 Electronic spatial extent (au): = 387.1543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0008 Z= -0.8792 Tot= 0.8792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2745 YY= -30.7751 ZZ= -30.0607 XY= -0.0005 XZ= -0.0053 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9044 YY= 1.5950 ZZ= 2.3094 XY= -0.0005 XZ= -0.0053 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0481 YYY= -0.0188 ZZZ= 3.8307 XYY= -0.0121 XXY= -0.0077 XXZ= 2.8659 XZZ= -0.0102 YZZ= -0.0079 YYZ= -0.0377 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.7474 YYYY= -106.2851 ZZZZ= -57.2225 XXXY= -0.0130 XXXZ= -0.0605 YYYX= -0.0126 YYYZ= -0.0139 ZZZX= -0.0546 ZZZY= -0.0102 XXYY= -48.0487 XXZZ= -40.3644 YYZZ= -26.2437 XXYZ= -0.0036 YYXZ= -0.0187 ZZXY= -0.0041 N-N= 2.928571341422D+02 E-N=-2.482237032428D+03 KE= 7.933125248076D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.193567 120.983399 2 O -24.774303 37.081009 3 O -24.774283 37.081037 4 O -24.701981 37.081532 5 O -24.701957 37.081357 6 O -8.213841 18.536890 7 O -6.179472 17.518689 8 O -6.178050 17.518045 9 O -6.171813 17.533413 10 O -1.322493 3.341944 11 O -1.260850 3.824751 12 O -1.194145 3.712486 13 O -1.179523 3.940369 14 O -0.789702 3.586297 15 O -0.616208 3.065896 16 O -0.594296 2.950030 17 O -0.579554 2.649299 18 O -0.508466 2.926267 19 O -0.491291 3.200172 20 O -0.475839 3.099762 21 O -0.473862 3.271800 22 O -0.425599 3.180915 23 O -0.416972 3.227106 24 O -0.405692 3.394323 25 O -0.397655 3.474503 26 O -0.342660 3.394971 27 V -0.079143 3.048349 28 V -0.007657 4.484719 29 V 0.058450 4.007647 30 V 0.253466 1.926005 31 V 0.299688 2.388791 32 V 0.302582 2.027449 33 V 0.305789 1.756701 34 V 0.541686 2.837498 35 V 0.568955 2.841013 36 V 0.578467 2.826381 37 V 0.808809 3.025109 38 V 0.842784 3.162173 39 V 1.079456 3.651823 40 V 1.094542 4.162129 41 V 1.105510 3.904157 42 V 1.124612 4.177919 43 V 1.126828 4.033559 44 V 1.179804 4.309263 45 V 1.187311 4.257258 46 V 1.197732 3.961237 47 V 1.292361 4.385440 48 V 1.304818 4.261096 49 V 1.343887 4.425713 50 V 1.418932 4.235002 51 V 1.448258 3.489088 52 V 1.456302 3.182048 53 V 1.730191 2.899990 54 V 1.733352 2.783106 55 V 1.737131 2.771137 56 V 1.741246 2.925943 57 V 1.766801 3.260852 58 V 1.797811 2.848199 59 V 1.803365 3.097145 60 V 1.830383 2.846699 61 V 1.845886 2.907285 62 V 1.853090 2.877708 63 V 1.963882 3.496554 64 V 1.971559 3.374053 65 V 1.985652 3.469456 66 V 1.990139 3.212998 67 V 1.995824 3.402289 68 V 2.036422 3.469697 69 V 2.042559 3.713187 70 V 2.148557 3.723757 71 V 2.378202 5.436375 72 V 2.425519 6.441186 73 V 2.729059 5.660594 74 V 2.802582 5.537656 75 V 3.773475 10.834159 76 V 3.891177 11.144375 77 V 4.083617 12.007714 78 V 4.377386 12.541238 79 V 4.900900 13.974430 Total kinetic energy from orbitals= 7.933125248076D+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 Storage needed: 19159 in NPA, 25256 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.79533 2 S 1 S Cor( 2S) 1.99997 -10.53836 3 S 1 S Val( 3S) 1.69029 -0.73059 4 S 1 S Ryd( 4S) 0.02232 0.44091 5 S 1 S Ryd( 5S) 0.00003 3.87376 6 S 1 px Cor( 2p) 1.99998 -6.17337 7 S 1 px Val( 3p) 0.60204 -0.20096 8 S 1 px Ryd( 4p) 0.00773 0.38944 9 S 1 py Cor( 2p) 1.99998 -6.17492 10 S 1 py Val( 3p) 0.54270 -0.24847 11 S 1 py Ryd( 4p) 0.01209 0.32362 12 S 1 pz Cor( 2p) 1.99998 -6.16899 13 S 1 pz Val( 3p) 1.03498 -0.28521 14 S 1 pz Ryd( 4p) 0.00796 0.33402 15 S 1 dxy Ryd( 3d) 0.01746 0.64398 16 S 1 dxz Ryd( 3d) 0.01579 0.65306 17 S 1 dyz Ryd( 3d) 0.01515 0.85445 18 S 1 dx2y2 Ryd( 3d) 0.02989 0.83643 19 S 1 dz2 Ryd( 3d) 0.01812 0.68776 20 F 2 S Cor( 1S) 1.99998 -24.53124 21 F 2 S Val( 2S) 1.94401 -1.27365 22 F 2 S Ryd( 3S) 0.00100 1.80836 23 F 2 S Ryd( 4S) 0.00005 3.88485 24 F 2 px Val( 2p) 1.68967 -0.43206 25 F 2 px Ryd( 3p) 0.00026 1.64606 26 F 2 py Val( 2p) 1.93157 -0.41117 27 F 2 py Ryd( 3p) 0.00018 1.26867 28 F 2 pz Val( 2p) 1.96493 -0.41207 29 F 2 pz Ryd( 3p) 0.00015 1.28427 30 F 2 dxy Ryd( 3d) 0.00159 1.89570 31 F 2 dxz Ryd( 3d) 0.00157 1.89411 32 F 2 dyz Ryd( 3d) 0.00004 1.86159 33 F 2 dx2y2 Ryd( 3d) 0.00158 2.14932 34 F 2 dz2 Ryd( 3d) 0.00056 1.94076 35 F 3 S Cor( 1S) 1.99998 -24.58832 36 F 3 S Val( 2S) 1.92885 -1.34470 37 F 3 S Ryd( 3S) 0.00111 1.79802 38 F 3 S Ryd( 4S) 0.00026 3.08319 39 F 3 px Val( 2p) 1.96621 -0.47248 40 F 3 px Ryd( 3p) 0.00051 1.28100 41 F 3 py Val( 2p) 1.74404 -0.49010 42 F 3 py Ryd( 3p) 0.00015 2.01527 43 F 3 pz Val( 2p) 1.80577 -0.48520 44 F 3 pz Ryd( 3p) 0.00028 1.49661 45 F 3 dxy Ryd( 3d) 0.00132 1.83975 46 F 3 dxz Ryd( 3d) 0.00087 1.81429 47 F 3 dyz Ryd( 3d) 0.00209 2.19477 48 F 3 dx2y2 Ryd( 3d) 0.00147 1.97139 49 F 3 dz2 Ryd( 3d) 0.00168 1.85524 50 F 4 S Cor( 1S) 1.99998 -24.58836 51 F 4 S Val( 2S) 1.92885 -1.34471 52 F 4 S Ryd( 3S) 0.00111 1.79851 53 F 4 S Ryd( 4S) 0.00026 3.08264 54 F 4 px Val( 2p) 1.96619 -0.47250 55 F 4 px Ryd( 3p) 0.00050 1.28093 56 F 4 py Val( 2p) 1.74430 -0.49009 57 F 4 py Ryd( 3p) 0.00015 2.01460 58 F 4 pz Val( 2p) 1.80552 -0.48523 59 F 4 pz Ryd( 3p) 0.00028 1.49728 60 F 4 dxy Ryd( 3d) 0.00132 1.83963 61 F 4 dxz Ryd( 3d) 0.00088 1.81435 62 F 4 dyz Ryd( 3d) 0.00209 2.19494 63 F 4 dx2y2 Ryd( 3d) 0.00146 1.97095 64 F 4 dz2 Ryd( 3d) 0.00168 1.85537 65 F 5 S Cor( 1S) 1.99998 -24.53119 66 F 5 S Val( 2S) 1.94400 -1.27366 67 F 5 S Ryd( 3S) 0.00100 1.80832 68 F 5 S Ryd( 4S) 0.00005 3.88497 69 F 5 px Val( 2p) 1.68971 -0.43207 70 F 5 px Ryd( 3p) 0.00026 1.64611 71 F 5 py Val( 2p) 1.93160 -0.41117 72 F 5 py Ryd( 3p) 0.00018 1.26877 73 F 5 pz Val( 2p) 1.96493 -0.41207 74 F 5 pz Ryd( 3p) 0.00015 1.28426 75 F 5 dxy Ryd( 3d) 0.00159 1.89585 76 F 5 dxz Ryd( 3d) 0.00157 1.89442 77 F 5 dyz Ryd( 3d) 0.00004 1.86163 78 F 5 dx2y2 Ryd( 3d) 0.00158 2.14927 79 F 5 dz2 Ryd( 3d) 0.00056 1.94073 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.98353 9.99991 3.87001 0.14655 14.01647 F 2 -0.53717 1.99998 7.53020 0.00699 9.53717 F 3 -0.45458 1.99998 7.44487 0.00973 9.45458 F 4 -0.45457 1.99998 7.44487 0.00973 9.45457 F 5 -0.53721 1.99998 7.53023 0.00699 9.53721 Bq 6 0.00000 0.00000 0.00000 0.00000 0.00000 ======================================================================= * Total * 0.00000 17.99983 33.82018 0.17999 52.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82018 ( 99.4711% of 34) Natural Minimal Basis 51.82001 ( 99.6539% of 52) Natural Rydberg Basis 0.17999 ( 0.3461% 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( 1.93)2p( 5.52)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.94)2p( 5.59)3d( 0.01) Bq 6 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 0.57701 ( 1.110% of 52) Rydberg non-Lewis 0.10117 ( 0.195% of 52) ================== ============================ Total non-Lewis 0.67818 ( 1.304% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91593) BD ( 1) S 1 - F 2 ( 15.49%) 0.3936* S 1 s( 7.03%)p 8.49( 59.66%)d 4.74( 33.31%) 0.0000 0.0000 0.1869 -0.1880 0.0036 0.0000 -0.7047 0.0516 0.0000 -0.0002 -0.0001 0.0000 0.2664 0.1623 0.0000 -0.0305 0.0000 0.5159 -0.2569 ( 84.51%) 0.9193* F 2 s( 14.60%)p 5.84( 85.28%)d 0.01( 0.12%) 0.0000 0.3819 0.0110 -0.0035 0.9234 -0.0022 0.0004 0.0000 -0.0095 -0.0008 0.0000 0.0001 0.0000 0.0298 -0.0176 2. (1.95077) BD ( 1) S 1 - F 3 ( 22.17%) 0.4708* S 1 s( 8.55%)p 9.32( 79.62%)d 1.38( 11.83%) 0.0000 0.0000 0.2920 -0.0137 -0.0009 0.0000 -0.0004 0.0001 0.0000 -0.6945 0.0658 0.0000 0.5467 -0.1033 0.0001 -0.0004 -0.1167 -0.2933 0.1368 ( 77.83%) 0.8822* F 3 s( 15.36%)p 5.50( 84.46%)d 0.01( 0.18%) 0.0000 0.3919 0.0033 -0.0002 0.0004 0.0000 0.7079 -0.0018 -0.5860 0.0029 0.0000 0.0000 -0.0350 -0.0233 0.0032 3. (1.95080) BD ( 1) S 1 - F 4 ( 22.17%) 0.4708* S 1 s( 8.54%)p 9.32( 79.63%)d 1.38( 11.82%) 0.0000 0.0000 -0.2920 0.0137 0.0009 0.0000 0.0003 -0.0001 0.0000 -0.6941 0.0657 0.0000 -0.5473 0.1033 0.0001 0.0004 -0.1167 0.2930 -0.1369 ( 77.83%) 0.8822* F 4 s( 15.36%)p 5.50( 84.46%)d 0.01( 0.18%) 0.0000 -0.3919 -0.0033 0.0002 0.0000 0.0000 0.7075 -0.0018 0.5866 -0.0029 0.0000 0.0000 -0.0350 0.0233 -0.0033 4. (1.91596) BD ( 1) S 1 - F 5 ( 15.49%) 0.3936* S 1 s( 7.03%)p 8.48( 59.66%)d 4.74( 33.31%) 0.0000 0.0000 -0.1869 0.1880 -0.0036 0.0000 -0.7043 0.0519 0.0000 0.0003 0.0001 0.0000 -0.2674 -0.1622 0.0000 -0.0320 0.0000 -0.5159 0.2568 ( 84.51%) 0.9193* F 5 s( 14.60%)p 5.84( 85.28%)d 0.01( 0.12%) 0.0000 -0.3820 -0.0110 0.0035 0.9234 -0.0022 0.0000 0.0000 0.0112 0.0008 0.0000 0.0000 0.0000 -0.0298 0.0176 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 -0.0001 0.0000 -0.0001 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 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99826) LP ( 1) S 1 s( 75.62%)p 0.32( 24.26%)d 0.00( 0.12%) 0.0000 0.0000 0.8692 0.0279 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.4910 -0.0383 0.0000 -0.0001 0.0000 -0.0310 0.0155 15. (1.99785) LP ( 1) F 2 s( 81.24%)p 0.23( 18.75%)d 0.00( 0.00%) 0.0000 0.9013 -0.0031 0.0010 -0.3703 0.0049 -0.0002 0.0000 0.2245 0.0002 0.0000 0.0060 0.0000 -0.0026 0.0008 16. (1.96480) LP ( 2) F 2 s( 4.16%)p23.01( 95.77%)d 0.02( 0.07%) -0.0001 0.2040 -0.0032 0.0002 -0.0943 -0.0002 0.0012 0.0000 -0.9740 -0.0021 0.0000 -0.0267 0.0000 -0.0016 0.0023 17. (1.93314) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 -0.9996 -0.0005 -0.0012 0.0000 -0.0283 0.0000 0.0024 0.0000 0.0000 18. (1.99765) LP ( 1) F 3 s( 84.30%)p 0.19( 15.69%)d 0.00( 0.00%) 0.0000 0.9182 -0.0016 -0.0004 -0.0002 0.0000 -0.2620 -0.0001 0.2971 -0.0007 0.0000 0.0000 0.0052 0.0013 -0.0019 19. (1.96824) LP ( 2) 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 -0.0008 0.0001 0.0000 0.0009 0.0000 0.0249 -0.0203 0.0000 0.0000 0.0000 20. (1.93344) LP ( 3) F 3 s( 0.33%)p99.99( 99.56%)d 0.34( 0.11%) -0.0001 0.0569 -0.0067 -0.0006 0.0007 0.0000 -0.6547 -0.0024 -0.7530 -0.0017 0.0000 0.0000 -0.0069 0.0166 0.0284 21. (1.99765) LP ( 1) F 4 s( 84.30%)p 0.19( 15.69%)d 0.00( 0.00%) 0.0000 0.9182 -0.0016 -0.0004 -0.0003 0.0000 0.2617 0.0001 0.2974 -0.0007 0.0000 0.0000 -0.0052 0.0013 -0.0019 22. (1.96822) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0002 0.0000 0.0000 0.9995 -0.0008 -0.0004 0.0000 0.0005 0.0000 -0.0249 -0.0203 0.0000 0.0000 0.0000 23. (1.93346) LP ( 3) F 4 s( 0.33%)p99.99( 99.56%)d 0.34( 0.11%) -0.0001 0.0570 -0.0067 -0.0006 0.0006 0.0000 0.6553 0.0024 -0.7524 -0.0017 0.0000 0.0000 0.0068 0.0166 0.0285 24. (1.99785) LP ( 1) F 5 s( 81.24%)p 0.23( 18.75%)d 0.00( 0.00%) 0.0000 0.9014 -0.0031 0.0010 0.3700 -0.0049 -0.0002 0.0000 0.2249 0.0002 0.0000 -0.0060 0.0000 -0.0026 0.0008 25. (1.96480) LP ( 2) F 5 s( 4.15%)p23.06( 95.77%)d 0.02( 0.07%) -0.0001 0.2038 -0.0032 0.0002 0.0960 0.0002 0.0004 0.0000 -0.9739 -0.0021 0.0000 0.0267 0.0000 -0.0016 0.0024 26. (1.93316) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.9996 0.0005 0.0005 0.0000 -0.0283 0.0000 -0.0025 0.0000 0.0000 27. (0.02985) RY*( 1) S 1 s( 0.00%)p 1.00( 52.15%)d 0.92( 47.85%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.1824 0.6987 0.0000 0.0001 0.0004 0.0003 -0.0003 -0.6917 -0.0001 -0.0003 28. (0.01804) RY*( 2) S 1 s( 21.07%)p 0.20( 4.12%)d 3.55( 74.82%) 0.0000 0.0000 0.0359 0.4576 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0000 0.0712 0.1900 -0.0104 -0.0011 -0.0006 0.4306 0.7501 29. (0.01746) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0004 0.0045 0.0000 0.0000 0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0007 0.0018 0.9999 0.0004 0.0005 0.0046 0.0080 30. (0.01541) RY*( 4) S 1 s( 0.00%)p 1.00( 8.21%)d11.18( 91.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0631 -0.2796 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0004 -0.0003 0.9581 -0.0003 -0.0004 0.0018 31. (0.00553) RY*( 5) S 1 s( 0.00%)p 1.00( 91.98%)d 0.09( 8.02%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0578 -0.9573 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 -0.2832 0.0001 -0.0001 -0.0007 32. (0.00489) RY*( 6) S 1 s( 34.72%)p 1.26( 43.82%)d 0.62( 21.46%) 0.0000 0.0000 0.0517 0.5857 0.0378 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0768 0.6575 0.0004 0.0010 0.0004 -0.2471 -0.3918 33. (0.00140) RY*( 7) S 1 s( 0.00%)p 1.00( 50.57%)d 0.98( 49.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.7093 0.0000 0.0000 0.0004 -0.0004 0.0001 0.7030 0.0002 0.0006 34. (0.00025) RY*( 8) S 1 s( 39.56%)p 1.14( 45.06%)d 0.39( 15.39%) 0.0000 0.0000 0.0110 0.5954 0.2022 0.0000 -0.0001 0.0005 0.0000 0.0000 0.0003 0.0000 0.0813 -0.6663 0.0001 0.0006 0.0002 0.2161 -0.3274 35. (0.00001) RY*( 9) S 1 s( 97.88%)p 0.01( 1.27%)d 0.01( 0.86%) 36. (0.00103) RY*( 1) F 2 s( 73.57%)p 0.23( 16.81%)d 0.13( 9.62%) 0.0000 -0.0001 0.8541 0.0791 -0.0018 0.3870 0.0000 0.0001 -0.0083 -0.1353 -0.0003 0.2319 0.0001 -0.2010 0.0449 37. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 78.25%)d 0.28( 21.74%) 0.0000 0.0000 -0.0005 0.0011 0.0000 0.0015 0.0092 -0.8846 0.0000 -0.0021 -0.3362 -0.0014 -0.3231 0.0008 -0.0008 38. (0.00021) RY*( 3) F 2 s( 8.58%)p 6.04( 51.82%)d 4.62( 39.61%) 0.0000 -0.0064 -0.0630 0.2860 -0.0131 0.3532 0.0000 0.0029 0.0114 -0.6270 0.0013 -0.4055 0.0009 0.4306 -0.2150 39. (0.00008) RY*( 4) F 2 s( 27.63%)p 1.24( 34.31%)d 1.38( 38.06%) 40. (0.00006) RY*( 5) F 2 s( 13.19%)p 5.28( 69.72%)d 1.30( 17.09%) 41. (0.00003) RY*( 6) F 2 s( 1.84%)p 0.92( 1.70%)d52.38( 96.46%) 42. (0.00002) RY*( 7) F 2 s( 0.00%)p 1.00( 12.77%)d 6.83( 87.23%) 43. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 44. (0.00000) RY*( 9) F 2 s( 70.25%)p 0.36( 25.18%)d 0.07( 4.58%) 45. (0.00000) RY*(10) F 2 s( 4.94%)p 0.13( 0.66%)d19.10( 94.40%) 46. (0.00103) RY*( 1) F 3 s( 93.70%)p 0.03( 2.62%)d 0.04( 3.68%) 0.0000 0.0008 0.9656 -0.0674 0.0000 -0.0001 -0.0036 0.0509 0.0001 0.1538 -0.0001 -0.0003 0.0617 -0.0154 0.1810 47. (0.00058) RY*( 2) F 3 s( 0.00%)p 1.00( 85.82%)d 0.17( 14.18%) 0.0000 0.0000 0.0001 0.0003 0.0111 -0.9263 0.0000 0.0000 0.0000 -0.0011 -0.3361 0.1698 -0.0003 -0.0001 0.0002 48. (0.00051) RY*( 3) F 3 s( 51.06%)p 0.94( 48.13%)d 0.02( 0.82%) 0.0000 0.0000 0.1572 0.6970 0.0000 0.0010 -0.0021 0.1905 -0.0005 -0.6670 0.0002 0.0000 -0.0782 -0.0195 -0.0410 49. (0.00021) RY*( 4) F 3 s( 1.74%)p35.56( 61.93%)d20.86( 36.33%) 0.0000 -0.0027 -0.0825 0.1030 0.0000 -0.0004 -0.0163 0.7246 -0.0047 0.3065 0.0000 -0.0001 0.0868 -0.5928 -0.0661 50. (0.00006) RY*( 5) F 3 s( 5.54%)p 0.98( 5.41%)d16.08( 89.06%) 51. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 52. (0.00003) RY*( 7) F 3 s( 0.00%)p 1.00( 13.52%)d 6.40( 86.48%) 53. (0.00001) RY*( 8) F 3 s( 1.36%)p 0.91( 1.24%)d71.77( 97.41%) 54. (0.00002) RY*( 9) F 3 s( 0.84%)p42.71( 35.75%)d75.75( 63.41%) 55. (0.00000) RY*(10) F 3 s( 45.78%)p 0.99( 45.21%)d 0.20( 9.01%) 56. (0.00103) RY*( 1) F 4 s( 93.67%)p 0.03( 2.64%)d 0.04( 3.69%) 0.0000 0.0008 0.9655 -0.0678 0.0000 0.0003 0.0036 -0.0507 0.0001 0.1542 0.0000 -0.0001 -0.0621 -0.0155 0.1811 57. (0.00058) RY*( 2) F 4 s( 0.00%)p 1.00( 85.81%)d 0.17( 14.19%) 0.0000 0.0000 0.0002 0.0028 -0.0111 0.9263 0.0000 -0.0008 0.0000 -0.0018 -0.3361 -0.1701 -0.0001 0.0002 -0.0005 58. (0.00051) RY*( 3) F 4 s( 51.09%)p 0.94( 48.09%)d 0.02( 0.81%) 0.0000 0.0000 0.1578 0.6971 0.0000 -0.0031 0.0021 -0.1899 -0.0005 -0.6670 0.0012 0.0007 0.0781 -0.0195 -0.0406 59. (0.00021) RY*( 4) F 4 s( 1.74%)p35.59( 61.95%)d20.86( 36.31%) 0.0000 -0.0027 -0.0824 0.1030 0.0000 -0.0002 0.0163 -0.7249 -0.0047 0.3060 0.0002 0.0000 -0.0863 -0.5927 -0.0664 60. (0.00006) RY*( 5) F 4 s( 5.55%)p 0.97( 5.40%)d16.06( 89.05%) 61. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 62. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 13.52%)d 6.39( 86.48%) 63. (0.00001) RY*( 8) F 4 s( 1.36%)p 0.90( 1.23%)d71.64( 97.41%) 64. (0.00002) RY*( 9) F 4 s( 0.84%)p42.80( 35.76%)d75.89( 63.41%) 65. (0.00000) RY*(10) F 4 s( 45.76%)p 0.99( 45.22%)d 0.20( 9.02%) 66. (0.00103) RY*( 1) F 5 s( 73.56%)p 0.23( 16.81%)d 0.13( 9.63%) 0.0000 -0.0001 0.8540 0.0791 0.0018 -0.3867 0.0000 0.0001 -0.0083 -0.1361 0.0001 -0.2324 0.0001 -0.2008 0.0442 67. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 78.26%)d 0.28( 21.74%) 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 -0.0092 0.8846 0.0000 0.0008 -0.3364 -0.0003 0.3228 -0.0001 0.0003 68. (0.00021) RY*( 3) F 5 s( 8.57%)p 6.05( 51.80%)d 4.63( 39.64%) 0.0000 -0.0064 -0.0630 0.2857 0.0131 -0.3525 0.0000 0.0006 0.0114 -0.6272 -0.0004 0.4066 0.0001 0.4304 -0.2141 69. (0.00008) RY*( 4) F 5 s( 27.69%)p 1.25( 34.58%)d 1.36( 37.73%) 70. (0.00006) RY*( 5) F 5 s( 13.08%)p 5.32( 69.56%)d 1.33( 17.36%) 71. (0.00003) RY*( 6) F 5 s( 1.84%)p 0.93( 1.71%)d52.43( 96.45%) 72. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 12.79%)d 6.82( 87.21%) 73. (0.00001) RY*( 8) F 5 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 74. (0.00000) RY*( 9) F 5 s( 70.33%)p 0.36( 25.09%)d 0.07( 4.58%) 75. (0.00000) RY*(10) F 5 s( 4.93%)p 0.13( 0.66%)d19.13( 94.41%) 76. (0.13328) BD*( 1) S 1 - F 2 ( 84.51%) 0.9193* S 1 s( 7.03%)p 8.49( 59.66%)d 4.74( 33.31%) 0.0000 0.0000 0.1869 -0.1880 0.0036 0.0000 -0.7047 0.0516 0.0000 -0.0002 -0.0001 0.0000 0.2664 0.1623 0.0000 -0.0305 0.0000 0.5159 -0.2569 ( 15.49%) -0.3936* F 2 s( 14.60%)p 5.84( 85.28%)d 0.01( 0.12%) 0.0000 0.3819 0.0110 -0.0035 0.9234 -0.0022 0.0004 0.0000 -0.0095 -0.0008 0.0000 0.0001 0.0000 0.0298 -0.0176 77. (0.15522) BD*( 1) S 1 - F 3 ( 77.83%) 0.8822* S 1 s( 8.55%)p 9.32( 79.62%)d 1.38( 11.83%) 0.0000 0.0000 0.2920 -0.0137 -0.0009 0.0000 -0.0004 0.0001 0.0000 -0.6945 0.0658 0.0000 0.5467 -0.1033 0.0001 -0.0004 -0.1167 -0.2933 0.1368 ( 22.17%) -0.4708* F 3 s( 15.36%)p 5.50( 84.46%)d 0.01( 0.18%) 0.0000 0.3919 0.0033 -0.0002 0.0004 0.0000 0.7079 -0.0018 -0.5860 0.0029 0.0000 0.0000 -0.0350 -0.0233 0.0032 78. (0.15525) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.32( 79.63%)d 1.38( 11.82%) 0.0000 0.0000 -0.2920 0.0137 0.0009 0.0000 0.0003 -0.0001 0.0000 -0.6941 0.0657 0.0000 -0.5473 0.1033 0.0001 0.0004 -0.1167 0.2930 -0.1369 ( 22.17%) -0.4708* F 4 s( 15.36%)p 5.50( 84.46%)d 0.01( 0.18%) 0.0000 -0.3919 -0.0033 0.0002 0.0000 0.0000 0.7075 -0.0018 0.5866 -0.0029 0.0000 0.0000 -0.0350 0.0233 -0.0033 79. (0.13326) BD*( 1) S 1 - F 5 ( 84.51%) 0.9193* S 1 s( 7.03%)p 8.48( 59.66%)d 4.74( 33.31%) 0.0000 0.0000 -0.1869 0.1880 -0.0036 0.0000 -0.7043 0.0519 0.0000 0.0003 0.0001 0.0000 -0.2674 -0.1622 0.0000 -0.0320 0.0000 -0.5159 0.2568 ( 15.49%) -0.3936* F 5 s( 14.60%)p 5.84( 85.28%)d 0.01( 0.12%) 0.0000 -0.3820 -0.0110 0.0035 0.9234 -0.0022 0.0000 0.0000 0.0112 0.0008 0.0000 0.0000 0.0000 -0.0298 0.0176 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 85.8 180.0 123.3 0.0 150.9 90.6 0.0 3.5 2. BD ( 1) S 1 - F 3 51.0 270.0 54.8 270.0 3.8 -- -- -- 3. BD ( 1) S 1 - F 4 51.0 90.0 54.8 90.0 3.8 -- -- -- 4. BD ( 1) S 1 - F 5 85.7 0.0 123.4 180.0 150.9 90.8 180.0 3.5 16. LP ( 2) F 2 -- -- 174.5 179.3 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.1 270.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 139.0 270.1 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 138.9 89.9 -- -- -- -- 25. LP ( 2) F 5 -- -- 174.4 0.3 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 90.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 85.8 180.0 123.3 0.0 150.9 90.6 0.0 3.5 77. BD*( 1) S 1 - F 3 51.0 270.0 54.8 270.0 3.8 -- -- -- 78. BD*( 1) S 1 - F 4 51.0 90.0 54.8 90.0 3.8 -- -- -- 79. BD*( 1) S 1 - F 5 85.7 0.0 123.4 180.0 150.9 90.8 180.0 3.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.81 1.25 0.029 1. BD ( 1) S 1 - F 2 / 46. RY*( 1) F 3 0.78 2.52 0.040 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 / 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 18.25 0.77 0.108 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 18.23 0.77 0.108 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 48.33 0.96 0.194 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.69 1.41 0.028 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 24.77 1.13 0.152 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 24.77 1.13 0.152 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 24.75 1.13 0.152 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 24.75 1.13 0.152 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.81 1.25 0.029 4. BD ( 1) S 1 - F 5 / 46. RY*( 1) F 3 0.78 2.52 0.040 4. BD ( 1) S 1 - F 5 / 56. RY*( 1) F 4 0.78 2.52 0.040 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 48.32 0.96 0.194 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 18.24 0.77 0.108 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 18.23 0.77 0.108 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 2.54 0.96 0.045 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 1.90 24.80 0.200 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.52 24.85 0.105 11. CR ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.52 24.85 0.105 12. CR ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.52 24.85 0.105 12. CR ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.52 24.85 0.105 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 1.90 24.80 0.200 14. LP ( 1) S 1 / 36. RY*( 1) F 2 0.60 2.55 0.035 14. LP ( 1) S 1 / 66. RY*( 1) F 5 0.60 2.55 0.035 14. LP ( 1) S 1 / 77. BD*( 1) S 1 - F 3 0.90 0.76 0.024 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.90 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 0.73 1.18 0.027 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 5.40 1.36 0.079 16. LP ( 2) F 2 / 30. RY*( 4) S 1 3.83 1.05 0.057 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 1.45 0.53 0.026 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 1.45 0.53 0.026 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 2.99 0.71 0.042 17. LP ( 3) F 2 / 29. RY*( 3) S 1 3.45 1.06 0.055 17. LP ( 3) F 2 / 77. BD*( 1) S 1 - F 3 4.23 0.49 0.042 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 18. LP ( 1) F 3 / 32. RY*( 6) S 1 1.10 1.70 0.039 18. LP ( 1) F 3 / 33. RY*( 7) S 1 0.53 1.86 0.028 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 19. LP ( 2) F 3 / 29. RY*( 3) S 1 2.50 1.12 0.047 19. LP ( 2) F 3 / 30. RY*( 4) S 1 1.01 1.07 0.030 19. LP ( 2) F 3 / 31. RY*( 5) S 1 0.56 0.91 0.020 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 3.83 0.74 0.049 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 3.84 0.74 0.049 20. LP ( 3) F 3 / 27. RY*( 1) S 1 0.84 0.92 0.025 20. LP ( 3) F 3 / 28. RY*( 2) S 1 4.09 1.05 0.059 20. LP ( 3) F 3 / 32. RY*( 6) S 1 0.65 0.99 0.023 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 10.57 0.56 0.070 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 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.50 1.12 0.047 22. LP ( 2) F 4 / 30. RY*( 4) S 1 1.02 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 / 79. BD*( 1) S 1 - F 5 3.84 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 4.09 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 / 77. BD*( 1) S 1 - F 3 10.56 0.56 0.070 24. LP ( 1) F 5 / 31. RY*( 5) S 1 1.53 1.54 0.043 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 5.40 1.36 0.079 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.73 1.18 0.027 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 25. LP ( 2) F 5 / 30. RY*( 4) S 1 3.84 1.05 0.057 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 2.98 0.71 0.042 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 1.45 0.53 0.026 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.45 0.53 0.026 26. LP ( 3) F 5 / 29. RY*( 3) S 1 3.46 1.06 0.055 26. LP ( 3) F 5 / 77. BD*( 1) S 1 - F 3 4.23 0.49 0.042 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 4.23 0.49 0.042 76. BD*( 1) S 1 - F 2 / 32. RY*( 6) S 1 0.74 0.24 0.045 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 5.28 0.29 0.135 77. BD*( 1) S 1 - F 3 / 27. RY*( 1) S 1 8.80 0.36 0.166 77. BD*( 1) S 1 - F 3 / 28. RY*( 2) S 1 0.77 0.49 0.059 77. BD*( 1) S 1 - F 3 / 33. RY*( 7) S 1 1.26 0.59 0.087 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.78 0.47 0.062 77. BD*( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 23.35 0.19 0.155 77. BD*( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 23.34 0.19 0.155 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.81 0.36 0.166 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 0.76 0.49 0.059 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.26 0.59 0.087 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.78 0.47 0.062 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 23.33 0.19 0.155 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 23.29 0.19 0.155 79. BD*( 1) S 1 - F 5 / 32. RY*( 6) S 1 0.74 0.24 0.045 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 5.28 0.29 0.135 from unit 1 to unit 2 None above threshold from unit 2 to unit 1 None above threshold within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.91593 -0.69129 79(g),77(g),78(g),76(g) 34(g),46(v),56(v) 2. BD ( 1) S 1 - F 3 1.95077 -0.85971 79(g),76(g),34(g) 3. BD ( 1) S 1 - F 4 1.95080 -0.85972 76(g),79(g),34(g) 4. BD ( 1) S 1 - F 5 1.91596 -0.69140 76(g),77(g),78(g),79(g) 34(g),46(v),56(v) 5. CR ( 1) S 1 2.00000 -86.79533 6. CR ( 2) S 1 1.99997 -10.53834 7. CR ( 3) S 1 1.99998 -6.17337 8. CR ( 4) S 1 1.99998 -6.17492 9. CR ( 5) S 1 1.99998 -6.16898 10. CR ( 1) F 2 1.99998 -24.53139 79(v) 11. CR ( 1) F 3 1.99998 -24.58846 76(v),79(v) 12. CR ( 1) F 4 1.99998 -24.58849 79(v),76(v) 13. CR ( 1) F 5 1.99998 -24.53134 76(v) 14. LP ( 1) S 1 1.99826 -0.67763 77(g),78(g),36(v),66(v) 15. LP ( 1) F 2 1.99785 -1.09738 79(v),31(v),77(v),78(v) 16. LP ( 2) F 2 1.96480 -0.44794 30(v),79(v),77(v),78(v) 17. LP ( 3) F 2 1.93314 -0.41231 78(v),77(v),29(v) 18. LP ( 1) F 3 1.99765 -1.18738 79(v),76(v),32(v),33(v) 19. LP ( 2) F 3 1.96824 -0.47405 79(v),76(v),29(v),30(v) 31(v) 20. LP ( 3) F 3 1.93344 -0.47878 78(v),28(v),27(v),32(v) 21. LP ( 1) F 4 1.99765 -1.18739 79(v),76(v),32(v),33(v) 22. LP ( 2) F 4 1.96822 -0.47406 79(v),76(v),29(v),30(v) 31(v) 23. LP ( 3) F 4 1.93346 -0.47880 77(v),28(v),27(v),32(v) 24. LP ( 1) F 5 1.99785 -1.09740 76(v),31(v),77(v),78(v) 25. LP ( 2) F 5 1.96480 -0.44787 30(v),76(v),78(v),77(v) 26. LP ( 3) F 5 1.93316 -0.41231 78(v),77(v),29(v) 27. RY*( 1) S 1 0.02985 0.44292 28. RY*( 2) S 1 0.01804 0.57501 29. RY*( 3) S 1 0.01746 0.64397 30. RY*( 4) S 1 0.01541 0.59807 31. RY*( 5) S 1 0.00553 0.43955 32. RY*( 6) S 1 0.00489 0.50818 33. RY*( 7) S 1 0.00140 0.67437 34. RY*( 8) S 1 0.00025 0.55414 35. RY*( 9) S 1 0.00001 3.75533 36. RY*( 1) F 2 0.00103 1.87233 37. RY*( 2) F 2 0.00023 1.45825 38. RY*( 3) F 2 0.00021 1.90414 39. RY*( 4) F 2 0.00008 1.53904 40. RY*( 5) F 2 0.00006 1.72547 41. RY*( 6) F 2 0.00003 1.81417 42. RY*( 7) F 2 0.00002 1.76687 43. RY*( 8) F 2 0.00001 1.80200 44. RY*( 9) F 2 0.00000 3.82419 45. RY*( 10) F 2 0.00000 1.93126 46. RY*( 1) F 3 0.00103 1.83209 47. RY*( 2) F 3 0.00058 1.43982 48. RY*( 3) F 3 0.00051 2.03806 49. RY*( 4) F 3 0.00021 1.81595 50. RY*( 5) F 3 0.00006 2.05770 51. RY*( 6) F 3 0.00005 1.78006 52. RY*( 7) F 3 0.00003 1.71673 53. RY*( 8) F 3 0.00001 2.10693 54. RY*( 9) F 3 0.00002 1.64312 55. RY*( 10) F 3 0.00000 2.92505 56. RY*( 1) F 4 0.00103 1.83241 57. RY*( 2) F 4 0.00058 1.43979 58. RY*( 3) F 4 0.00051 2.03788 59. RY*( 4) F 4 0.00021 1.81579 60. RY*( 5) F 4 0.00006 2.05781 61. RY*( 6) F 4 0.00005 1.78005 62. RY*( 7) F 4 0.00003 1.71664 63. RY*( 8) F 4 0.00001 2.10709 64. RY*( 9) F 4 0.00002 1.64339 65. RY*( 10) F 4 0.00000 2.92434 66. RY*( 1) F 5 0.00103 1.87210 67. RY*( 2) F 5 0.00023 1.45838 68. RY*( 3) F 5 0.00021 1.90445 69. RY*( 4) F 5 0.00008 1.53598 70. RY*( 5) F 5 0.00006 1.72700 71. RY*( 6) F 5 0.00003 1.81408 72. RY*( 7) F 5 0.00002 1.76681 73. RY*( 8) F 5 0.00001 1.80220 74. RY*( 9) F 5 0.00000 3.82591 75. RY*( 10) F 5 0.00000 1.93144 76. BD*( 1) S 1 - F 2 0.13328 0.26631 79(g),77(g),78(g),34(g) 32(g) 77. BD*( 1) S 1 - F 3 0.15522 0.08054 78(g),76(g),79(g),27(g) 33(g),34(g),28(g) 78. BD*( 1) S 1 - F 4 0.15525 0.08042 77(g),76(g),79(g),27(g) 33(g),34(g),28(g) 79. BD*( 1) S 1 - F 5 0.13326 0.26639 76(g),77(g),78(g),34(g) 32(g) ------------------------------- Total Lewis 51.32182 ( 98.6958%) Valence non-Lewis 0.57701 ( 1.1096%) Rydberg non-Lewis 0.10117 ( 0.1946%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Molecular unit 2 (Bq) ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 2 0.00000 (100.0000%) Charge unit 2 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|6-31G(d,p)|F4S1|HW7018| 14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||sf4||0,1|S,0.000638022,0.0004374615,-0. 3856690568|F,-1.6680533006,0.0000366761,-0.2636376168|F,-0.0001174379, -1.2383612287,0.6168540549|F,0.0003361697,1.2384000314,0.6179328697|F, 1.6690240315,0.0002615065,-0.2609669388|Bq,-0.0018274847,-0.0007744469 ,-2.3956671722||Version=EM64W-G09RevD.01|HF=-797.4595239|RMSD=7.111e-0 09|RMSF=1.928e-004|Dipole=0.0001903,0.0003288,-0.345911|Quadrupole=-2. 9028182,1.1858318,1.7169864,-0.000378,-0.0039064,-0.0003655|PG=C01 [X( F4S1)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 12:56:24 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: "H:\Documents\1styearlab\sf4.chk" --- sf4 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.000638022,0.0004374615,-0.3856690568 F,0,-1.6680533006,0.0000366761,-0.2636376168 F,0,-0.0001174379,-1.2383612287,0.6168540549 F,0,0.0003361697,1.2384000314,0.6179328697 F,0,1.6690240315,0.0002615065,-0.2609669388 Bq,0,-0.0018274847,-0.0007744469,-2.3956671722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6731 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5936 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5937 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.673 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.01 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.3324 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.3673 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 94.1123 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.9865 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 87.3349 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 128.9476 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 87.3251 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 129.0658 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 94.3449 calculate D2E/DX2 analytically ! ! A10 L(2,1,5,3,-1) 174.6673 calculate D2E/DX2 analytically ! ! A11 L(2,1,5,3,-2) 186.5664 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 86.7099 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -89.892 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 89.9453 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -102.1404 calculate D2E/DX2 analytically ! ! D5 D(3,1,6,4) 179.8372 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0831 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.0796 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 0.000638 0.000437 -0.385669 2 9 0 -1.668053 0.000037 -0.263638 3 9 0 -0.000117 -1.238361 0.616854 4 9 0 0.000336 1.238400 0.617933 5 9 0 1.669024 0.000262 -0.260967 6 0 0 -0.001827 -0.000774 -2.395667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.673148 0.000000 3 F 1.593636 2.256303 0.000000 4 F 1.593665 2.257041 2.476762 0.000000 5 F 1.673040 3.337078 2.256278 2.256096 0.000000 6 Bq 2.010000 2.705893 3.256825 3.258427 2.710847 6 6 Bq 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry F4S Framework group C1[X(F4S)] NUMDOF-- NAT= 5 NAtoms= 6 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3083944 3.9598827 3.0805387 Standard basis: 6-31G(d,p) (6D, 7F) Warning: center 6 has no basis functions! 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8571341422 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Initial guess from the checkpoint file: "H:\Documents\1styearlab\sf4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5933301. 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) = -797.459523894 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -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 7 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=111111 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 canonical form, NReq=5894261. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 6.56D-15 4.76D-09 XBig12= 2.36D+01 3.33D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.56D-15 4.76D-09 XBig12= 4.70D+00 5.91D-01. 15 vectors produced by pass 2 Test12= 6.56D-15 4.76D-09 XBig12= 1.17D-01 1.53D-01. 15 vectors produced by pass 3 Test12= 6.56D-15 4.76D-09 XBig12= 1.46D-03 1.70D-02. 15 vectors produced by pass 4 Test12= 6.56D-15 4.76D-09 XBig12= 5.50D-06 7.51D-04. 15 vectors produced by pass 5 Test12= 6.56D-15 4.76D-09 XBig12= 1.04D-08 3.06D-05. 7 vectors produced by pass 6 Test12= 6.56D-15 4.76D-09 XBig12= 1.26D-11 8.17D-07. 3 vectors produced by pass 7 Test12= 6.56D-15 4.76D-09 XBig12= 1.08D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 100 with 15 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. ********************************************************************** Alpha occ. eigenvalues -- -89.19357 -24.77430 -24.77428 -24.70198 -24.70196 Alpha occ. eigenvalues -- -8.21384 -6.17947 -6.17805 -6.17181 -1.32249 Alpha occ. eigenvalues -- -1.26085 -1.19414 -1.17952 -0.78970 -0.61621 Alpha occ. eigenvalues -- -0.59430 -0.57955 -0.50847 -0.49129 -0.47584 Alpha occ. eigenvalues -- -0.47386 -0.42560 -0.41697 -0.40569 -0.39765 Alpha occ. eigenvalues -- -0.34266 Alpha virt. eigenvalues -- -0.07914 -0.00766 0.05845 0.25347 0.29969 Alpha virt. eigenvalues -- 0.30258 0.30579 0.54169 0.56896 0.57847 Alpha virt. eigenvalues -- 0.80881 0.84278 1.07946 1.09454 1.10551 Alpha virt. eigenvalues -- 1.12461 1.12683 1.17980 1.18731 1.19773 Alpha virt. eigenvalues -- 1.29236 1.30482 1.34389 1.41893 1.44826 Alpha virt. eigenvalues -- 1.45630 1.73019 1.73335 1.73713 1.74125 Alpha virt. eigenvalues -- 1.76680 1.79781 1.80336 1.83038 1.84589 Alpha virt. eigenvalues -- 1.85309 1.96388 1.97156 1.98565 1.99014 Alpha virt. eigenvalues -- 1.99582 2.03642 2.04256 2.14856 2.37820 Alpha virt. eigenvalues -- 2.42552 2.72906 2.80258 3.77348 3.89118 Alpha virt. eigenvalues -- 4.08362 4.37739 4.90090 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.19357 -24.77430 -24.77428 -24.70198 -24.70196 1 1 S 1S 0.99613 0.00001 0.00001 0.00000 0.00000 2 2S 0.01486 0.00003 0.00003 0.00002 0.00002 3 2PX 0.00000 0.00000 0.00000 0.00010 -0.00010 4 2PY 0.00000 -0.00011 0.00011 0.00000 0.00000 5 2PZ 0.00016 -0.00007 -0.00007 -0.00001 -0.00001 6 3S -0.02391 -0.00014 -0.00014 -0.00057 -0.00055 7 3PX 0.00000 0.00000 0.00000 -0.00018 0.00019 8 3PY 0.00000 0.00042 -0.00042 0.00000 0.00000 9 3PZ -0.00014 0.00025 0.00025 0.00003 0.00003 10 4S 0.00194 -0.00172 -0.00171 -0.00080 -0.00077 11 4PX 0.00000 0.00000 0.00000 0.00114 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0.00000 -0.00001 0.00001 53 2PY 0.00003 -0.00051 0.00000 0.00000 0.00000 54 2PZ 0.00001 -0.00043 0.00000 0.00000 0.00000 55 3S 0.00066 0.01648 0.00111 0.00047 0.00045 56 3PX 0.00000 0.00000 0.00000 0.00003 -0.00003 57 3PY -0.00025 0.00006 -0.00018 -0.00003 -0.00003 58 3PZ -0.00013 0.00017 -0.00007 0.00000 0.00000 59 4XX -0.00006 -0.00830 -0.00014 -0.00017 -0.00017 60 4YY -0.00015 -0.00848 -0.00020 -0.00009 -0.00008 61 4ZZ -0.00014 -0.00844 -0.00014 -0.00007 -0.00007 62 4XY 0.00000 0.00000 0.00000 -0.00008 0.00008 63 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00005 64 4YZ -0.00012 -0.00020 0.00004 -0.00003 -0.00003 65 5 F 1S 0.00000 -0.00003 -0.00003 0.01812 0.99276 66 2S 0.00004 -0.00017 -0.00017 0.00083 0.01919 67 2PX -0.00001 0.00001 0.00001 -0.00006 -0.00048 68 2PY 0.00000 0.00002 -0.00002 0.00000 0.00000 69 2PZ -0.00001 0.00000 0.00000 -0.00002 -0.00002 70 3S 0.00016 0.00078 0.00077 -0.00124 0.01655 71 3PX -0.00021 -0.00008 -0.00008 0.00025 -0.00006 72 3PY 0.00000 -0.00009 0.00009 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3PZ 0.00000 0.00000 0.00000 0.30845 0.00000 74 4XX 0.00912 0.00000 0.00000 0.00000 0.00991 75 4YY 0.00264 0.00000 0.00000 0.00000 0.00144 76 4ZZ 0.00236 0.00000 0.00000 0.00000 0.00036 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 71 72 73 74 75 71 3PX 0.32831 72 3PY 0.00000 0.42974 73 3PZ 0.00000 0.00000 0.44401 74 4XX 0.00000 0.00000 0.00000 0.00421 75 4YY 0.00000 0.00000 0.00000 0.00017 0.00064 76 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00022 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 0.00081 77 4XY 0.00000 0.00148 78 4XZ 0.00000 0.00000 0.00144 79 4YZ 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.98996 3 2PX 1.98696 4 2PY 1.98647 5 2PZ 1.98948 6 3S 1.57159 7 3PX 0.68716 8 3PY 0.59557 9 3PZ 0.91838 10 4S 0.32084 11 4PX 0.04329 12 4PY 0.11843 13 4PZ 0.17788 14 5XX 0.06593 15 5YY 0.03709 16 5ZZ 0.01979 17 5XY 0.05327 18 5XZ 0.04664 19 5YZ 0.07314 20 2 F 1S 1.99317 21 2S 0.95327 22 2PX 0.96296 23 2PY 1.14843 24 2PZ 1.17394 25 3S 0.96985 26 3PX 0.60275 27 3PY 0.75550 28 3PZ 0.76330 29 4XX 0.03720 30 4YY 0.00754 31 4ZZ 0.00696 32 4XY 0.00320 33 4XZ 0.00336 34 4YZ 0.00029 35 3 F 1S 1.99317 36 2S 0.96868 37 2PX 1.20500 38 2PY 1.01347 39 2PZ 1.06579 40 3S 0.94146 41 3PX 0.73763 42 3PY 0.61984 43 3PZ 0.65997 44 4XX 0.00903 45 4YY 0.03054 46 4ZZ 0.02267 47 4XY 0.00281 48 4XZ 0.00181 49 4YZ 0.00613 50 4 F 1S 1.99317 51 2S 0.96868 52 2PX 1.20497 53 2PY 1.01368 54 2PZ 1.06560 55 3S 0.94147 56 3PX 0.73763 57 3PY 0.62001 58 3PZ 0.65981 59 4XX 0.00903 60 4YY 0.03051 61 4ZZ 0.02270 62 4XY 0.00281 63 4XZ 0.00181 64 4YZ 0.00613 65 5 F 1S 1.99317 66 2S 0.95327 67 2PX 0.96296 68 2PY 1.14846 69 2PZ 1.17395 70 3S 0.96983 71 3PX 0.60275 72 3PY 0.75549 73 3PZ 0.76327 74 4XX 0.03720 75 4YY 0.00754 76 4ZZ 0.00696 77 4XY 0.00320 78 4XZ 0.00337 79 4YZ 0.00029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.120811 0.097511 0.182360 0.182318 0.097540 0.000000 2 F 0.097511 9.331569 -0.024286 -0.024221 0.001146 0.000000 3 F 0.182360 -0.024286 9.155525 -0.011302 -0.024289 0.000000 4 F 0.182318 -0.024221 -0.011302 9.155514 -0.024298 0.000000 5 F 0.097540 0.001146 -0.024289 -0.024298 9.331620 0.000000 6 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges: 1 1 S 1.319459 2 F -0.381720 3 F -0.278008 4 F -0.278011 5 F -0.381720 6 Bq 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319459 2 F -0.381720 3 F -0.278008 4 F -0.278011 5 F -0.381720 6 Bq 0.000000 APT charges: 1 1 S 2.216874 2 F -0.630161 3 F -0.478275 4 F -0.478307 5 F -0.630131 6 Bq 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.216874 2 F -0.630161 3 F -0.478275 4 F -0.478307 5 F -0.630131 6 Bq 0.000000 Electronic spatial extent (au): = 387.1543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0008 Z= -0.8792 Tot= 0.8792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2745 YY= -30.7751 ZZ= -30.0607 XY= -0.0005 XZ= -0.0053 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9044 YY= 1.5950 ZZ= 2.3094 XY= -0.0005 XZ= -0.0053 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0481 YYY= -0.0188 ZZZ= 3.8307 XYY= -0.0121 XXY= -0.0077 XXZ= 2.8659 XZZ= -0.0102 YZZ= -0.0079 YYZ= -0.0377 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.7474 YYYY= -106.2851 ZZZZ= -57.2225 XXXY= -0.0130 XXXZ= -0.0605 YYYX= -0.0126 YYYZ= -0.0139 ZZZX= -0.0546 ZZZY= -0.0102 XXYY= -48.0487 XXZZ= -40.3644 YYZZ= -26.2437 XXYZ= -0.0036 YYXZ= -0.0187 ZZXY= -0.0041 N-N= 2.928571341422D+02 E-N=-2.482237035342D+03 KE= 7.933125271758D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.193566 120.983399 2 O -24.774303 37.081009 3 O -24.774283 37.081037 4 O -24.701981 37.081530 5 O -24.701957 37.081358 6 O -8.213841 18.536890 7 O -6.179472 17.518689 8 O -6.178050 17.518045 9 O -6.171813 17.533413 10 O -1.322493 3.341944 11 O -1.260850 3.824751 12 O -1.194145 3.712486 13 O -1.179523 3.940369 14 O -0.789702 3.586297 15 O -0.616208 3.065896 16 O -0.594296 2.950030 17 O -0.579554 2.649300 18 O -0.508466 2.926267 19 O -0.491291 3.200172 20 O -0.475839 3.099762 21 O -0.473862 3.271800 22 O -0.425599 3.180915 23 O -0.416972 3.227106 24 O -0.405692 3.394323 25 O -0.397655 3.474503 26 O -0.342660 3.394971 27 V -0.079143 3.048349 28 V -0.007657 4.484719 29 V 0.058450 4.007647 30 V 0.253466 1.926005 31 V 0.299688 2.388791 32 V 0.302582 2.027449 33 V 0.305789 1.756701 34 V 0.541686 2.837498 35 V 0.568955 2.841013 36 V 0.578467 2.826381 37 V 0.808809 3.025109 38 V 0.842784 3.162173 39 V 1.079456 3.651823 40 V 1.094542 4.162129 41 V 1.105509 3.904157 42 V 1.124612 4.177919 43 V 1.126828 4.033559 44 V 1.179804 4.309263 45 V 1.187311 4.257258 46 V 1.197732 3.961237 47 V 1.292361 4.385440 48 V 1.304818 4.261096 49 V 1.343887 4.425713 50 V 1.418932 4.235002 51 V 1.448258 3.489088 52 V 1.456302 3.182048 53 V 1.730191 2.899990 54 V 1.733352 2.783106 55 V 1.737131 2.771137 56 V 1.741246 2.925943 57 V 1.766801 3.260852 58 V 1.797811 2.848199 59 V 1.803365 3.097145 60 V 1.830383 2.846699 61 V 1.845886 2.907285 62 V 1.853090 2.877708 63 V 1.963882 3.496554 64 V 1.971559 3.374053 65 V 1.985652 3.469456 66 V 1.990139 3.212998 67 V 1.995824 3.402289 68 V 2.036422 3.469697 69 V 2.042559 3.713187 70 V 2.148557 3.723757 71 V 2.378202 5.436375 72 V 2.425519 6.441186 73 V 2.729059 5.660594 74 V 2.802582 5.537656 75 V 3.773475 10.834159 76 V 3.891177 11.144375 77 V 4.083617 12.007714 78 V 4.377386 12.541238 79 V 4.900900 13.974430 Total kinetic energy from orbitals= 7.933125271758D+02 Exact polarizability: 27.667 0.002 22.013 0.009 0.003 17.241 Approx polarizability: 46.016 0.005 36.410 0.019 0.007 24.795 ******************************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 Storage needed: 19159 in NPA, 25256 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.79533 2 S 1 S Cor( 2S) 1.99997 -10.53836 3 S 1 S Val( 3S) 1.69029 -0.73059 4 S 1 S Ryd( 4S) 0.02232 0.44091 5 S 1 S Ryd( 5S) 0.00003 3.87376 6 S 1 px Cor( 2p) 1.99998 -6.17337 7 S 1 px Val( 3p) 0.60204 -0.20096 8 S 1 px Ryd( 4p) 0.00773 0.38944 9 S 1 py Cor( 2p) 1.99998 -6.17492 10 S 1 py Val( 3p) 0.54270 -0.24847 11 S 1 py Ryd( 4p) 0.01209 0.32362 12 S 1 pz Cor( 2p) 1.99998 -6.16899 13 S 1 pz Val( 3p) 1.03498 -0.28521 14 S 1 pz Ryd( 4p) 0.00796 0.33402 15 S 1 dxy Ryd( 3d) 0.01746 0.64398 16 S 1 dxz Ryd( 3d) 0.01579 0.65306 17 S 1 dyz Ryd( 3d) 0.01515 0.85445 18 S 1 dx2y2 Ryd( 3d) 0.02989 0.83643 19 S 1 dz2 Ryd( 3d) 0.01812 0.68776 20 F 2 S Cor( 1S) 1.99998 -24.53124 21 F 2 S Val( 2S) 1.94401 -1.27365 22 F 2 S Ryd( 3S) 0.00100 1.80836 23 F 2 S Ryd( 4S) 0.00005 3.88485 24 F 2 px Val( 2p) 1.68967 -0.43206 25 F 2 px Ryd( 3p) 0.00026 1.64606 26 F 2 py Val( 2p) 1.93157 -0.41117 27 F 2 py Ryd( 3p) 0.00018 1.26867 28 F 2 pz Val( 2p) 1.96493 -0.41207 29 F 2 pz Ryd( 3p) 0.00015 1.28427 30 F 2 dxy Ryd( 3d) 0.00159 1.89570 31 F 2 dxz Ryd( 3d) 0.00157 1.89411 32 F 2 dyz Ryd( 3d) 0.00004 1.86159 33 F 2 dx2y2 Ryd( 3d) 0.00158 2.14932 34 F 2 dz2 Ryd( 3d) 0.00056 1.94076 35 F 3 S Cor( 1S) 1.99998 -24.58832 36 F 3 S Val( 2S) 1.92885 -1.34470 37 F 3 S Ryd( 3S) 0.00111 1.79802 38 F 3 S Ryd( 4S) 0.00026 3.08319 39 F 3 px Val( 2p) 1.96621 -0.47248 40 F 3 px Ryd( 3p) 0.00051 1.28100 41 F 3 py Val( 2p) 1.74404 -0.49010 42 F 3 py Ryd( 3p) 0.00015 2.01527 43 F 3 pz Val( 2p) 1.80577 -0.48520 44 F 3 pz Ryd( 3p) 0.00028 1.49661 45 F 3 dxy Ryd( 3d) 0.00132 1.83975 46 F 3 dxz Ryd( 3d) 0.00087 1.81429 47 F 3 dyz Ryd( 3d) 0.00209 2.19477 48 F 3 dx2y2 Ryd( 3d) 0.00147 1.97139 49 F 3 dz2 Ryd( 3d) 0.00168 1.85524 50 F 4 S Cor( 1S) 1.99998 -24.58836 51 F 4 S Val( 2S) 1.92885 -1.34471 52 F 4 S Ryd( 3S) 0.00111 1.79851 53 F 4 S Ryd( 4S) 0.00026 3.08264 54 F 4 px Val( 2p) 1.96619 -0.47250 55 F 4 px Ryd( 3p) 0.00050 1.28093 56 F 4 py Val( 2p) 1.74430 -0.49009 57 F 4 py Ryd( 3p) 0.00015 2.01460 58 F 4 pz Val( 2p) 1.80552 -0.48523 59 F 4 pz Ryd( 3p) 0.00028 1.49728 60 F 4 dxy Ryd( 3d) 0.00132 1.83963 61 F 4 dxz Ryd( 3d) 0.00088 1.81435 62 F 4 dyz Ryd( 3d) 0.00209 2.19494 63 F 4 dx2y2 Ryd( 3d) 0.00146 1.97095 64 F 4 dz2 Ryd( 3d) 0.00168 1.85537 65 F 5 S Cor( 1S) 1.99998 -24.53119 66 F 5 S Val( 2S) 1.94400 -1.27366 67 F 5 S Ryd( 3S) 0.00100 1.80832 68 F 5 S Ryd( 4S) 0.00005 3.88497 69 F 5 px Val( 2p) 1.68971 -0.43207 70 F 5 px Ryd( 3p) 0.00026 1.64611 71 F 5 py Val( 2p) 1.93160 -0.41117 72 F 5 py Ryd( 3p) 0.00018 1.26877 73 F 5 pz Val( 2p) 1.96493 -0.41207 74 F 5 pz Ryd( 3p) 0.00015 1.28426 75 F 5 dxy Ryd( 3d) 0.00159 1.89585 76 F 5 dxz Ryd( 3d) 0.00157 1.89442 77 F 5 dyz Ryd( 3d) 0.00004 1.86163 78 F 5 dx2y2 Ryd( 3d) 0.00158 2.14927 79 F 5 dz2 Ryd( 3d) 0.00056 1.94073 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.98353 9.99991 3.87001 0.14655 14.01647 F 2 -0.53717 1.99998 7.53020 0.00699 9.53717 F 3 -0.45458 1.99998 7.44487 0.00973 9.45458 F 4 -0.45457 1.99998 7.44487 0.00973 9.45457 F 5 -0.53721 1.99998 7.53023 0.00699 9.53721 Bq 6 0.00000 0.00000 0.00000 0.00000 0.00000 ======================================================================= * Total * 0.00000 17.99983 33.82018 0.17999 52.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82018 ( 99.4711% of 34) Natural Minimal Basis 51.82001 ( 99.6539% of 52) Natural Rydberg Basis 0.17999 ( 0.3461% 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( 1.93)2p( 5.52)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.94)2p( 5.59)3d( 0.01) Bq 6 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 0.57701 ( 1.110% of 52) Rydberg non-Lewis 0.10117 ( 0.195% of 52) ================== ============================ Total non-Lewis 0.67818 ( 1.304% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91593) BD ( 1) S 1 - F 2 ( 15.49%) 0.3936* S 1 s( 7.03%)p 8.49( 59.66%)d 4.74( 33.31%) 0.0000 0.0000 0.1869 -0.1880 0.0036 0.0000 -0.7047 0.0516 0.0000 -0.0002 -0.0001 0.0000 0.2664 0.1623 0.0000 -0.0305 0.0000 0.5159 -0.2569 ( 84.51%) 0.9193* F 2 s( 14.60%)p 5.84( 85.28%)d 0.01( 0.12%) 0.0000 0.3819 0.0110 -0.0035 0.9234 -0.0022 0.0004 0.0000 -0.0095 -0.0008 0.0000 0.0001 0.0000 0.0298 -0.0176 2. (1.95077) BD ( 1) S 1 - F 3 ( 22.17%) 0.4708* S 1 s( 8.55%)p 9.32( 79.62%)d 1.38( 11.83%) 0.0000 0.0000 0.2920 -0.0137 -0.0009 0.0000 -0.0004 0.0001 0.0000 -0.6945 0.0658 0.0000 0.5467 -0.1033 0.0001 -0.0004 -0.1167 -0.2933 0.1368 ( 77.83%) 0.8822* F 3 s( 15.36%)p 5.50( 84.46%)d 0.01( 0.18%) 0.0000 0.3919 0.0033 -0.0002 0.0004 0.0000 0.7079 -0.0018 -0.5860 0.0029 0.0000 0.0000 -0.0350 -0.0233 0.0032 3. (1.95080) BD ( 1) S 1 - F 4 ( 22.17%) 0.4708* S 1 s( 8.54%)p 9.32( 79.63%)d 1.38( 11.82%) 0.0000 0.0000 -0.2920 0.0137 0.0009 0.0000 0.0003 -0.0001 0.0000 -0.6941 0.0657 0.0000 -0.5473 0.1033 0.0001 0.0004 -0.1167 0.2930 -0.1369 ( 77.83%) 0.8822* F 4 s( 15.36%)p 5.50( 84.46%)d 0.01( 0.18%) 0.0000 -0.3919 -0.0033 0.0002 0.0001 0.0000 0.7075 -0.0018 0.5866 -0.0029 0.0000 0.0000 -0.0350 0.0233 -0.0033 4. (1.91596) BD ( 1) S 1 - F 5 ( 15.49%) 0.3936* S 1 s( 7.03%)p 8.48( 59.66%)d 4.74( 33.31%) 0.0000 0.0000 -0.1869 0.1880 -0.0036 0.0000 -0.7043 0.0519 0.0000 0.0003 0.0001 0.0000 -0.2674 -0.1622 0.0000 -0.0320 0.0000 -0.5159 0.2568 ( 84.51%) 0.9193* F 5 s( 14.60%)p 5.84( 85.28%)d 0.01( 0.12%) 0.0000 -0.3820 -0.0110 0.0035 0.9234 -0.0022 0.0000 0.0000 0.0112 0.0008 0.0000 0.0000 0.0000 -0.0298 0.0176 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 -0.0001 0.0000 -0.0001 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 0.0000 0.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99826) LP ( 1) S 1 s( 75.62%)p 0.32( 24.26%)d 0.00( 0.12%) 0.0000 0.0000 0.8692 0.0279 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.4910 -0.0383 0.0000 -0.0001 0.0000 -0.0310 0.0155 15. (1.99785) LP ( 1) F 2 s( 81.24%)p 0.23( 18.75%)d 0.00( 0.00%) 0.0000 0.9013 -0.0031 0.0010 -0.3703 0.0049 -0.0002 0.0000 0.2245 0.0002 0.0000 0.0060 0.0000 -0.0026 0.0008 16. (1.96480) LP ( 2) F 2 s( 4.16%)p23.01( 95.77%)d 0.02( 0.07%) -0.0001 0.2040 -0.0032 0.0002 -0.0943 -0.0002 0.0012 0.0000 -0.9740 -0.0021 0.0000 -0.0267 0.0000 -0.0016 0.0023 17. (1.93314) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 -0.9996 -0.0005 -0.0012 0.0000 -0.0283 0.0000 0.0024 0.0000 0.0000 18. (1.99765) LP ( 1) F 3 s( 84.30%)p 0.19( 15.69%)d 0.00( 0.00%) 0.0000 0.9182 -0.0016 -0.0004 -0.0002 0.0000 -0.2620 -0.0001 0.2971 -0.0007 0.0000 0.0000 0.0052 0.0013 -0.0019 19. (1.96824) LP ( 2) 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 -0.0008 0.0001 0.0000 0.0009 0.0000 0.0249 -0.0203 0.0000 0.0000 0.0000 20. (1.93344) LP ( 3) F 3 s( 0.33%)p99.99( 99.56%)d 0.34( 0.11%) -0.0001 0.0569 -0.0067 -0.0006 0.0007 0.0000 -0.6547 -0.0024 -0.7530 -0.0017 0.0000 0.0000 -0.0069 0.0166 0.0284 21. (1.99765) LP ( 1) F 4 s( 84.30%)p 0.19( 15.69%)d 0.00( 0.00%) 0.0000 0.9182 -0.0016 -0.0004 -0.0003 0.0000 0.2617 0.0001 0.2974 -0.0007 0.0000 0.0000 -0.0052 0.0013 -0.0019 22. (1.96822) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0002 0.0000 0.0000 0.9995 -0.0008 -0.0004 0.0000 0.0005 0.0000 -0.0249 -0.0203 0.0000 0.0000 0.0000 23. (1.93346) LP ( 3) F 4 s( 0.33%)p99.99( 99.56%)d 0.34( 0.11%) -0.0001 0.0570 -0.0067 -0.0006 0.0006 0.0000 0.6553 0.0024 -0.7524 -0.0017 0.0000 0.0000 0.0068 0.0166 0.0285 24. (1.99785) LP ( 1) F 5 s( 81.24%)p 0.23( 18.75%)d 0.00( 0.00%) 0.0000 0.9014 -0.0031 0.0010 0.3700 -0.0049 -0.0002 0.0000 0.2249 0.0002 0.0000 -0.0060 0.0000 -0.0026 0.0008 25. (1.96480) LP ( 2) F 5 s( 4.15%)p23.06( 95.77%)d 0.02( 0.07%) -0.0001 0.2038 -0.0032 0.0002 0.0960 0.0002 0.0004 0.0000 -0.9739 -0.0021 0.0000 0.0267 0.0000 -0.0016 0.0024 26. (1.93316) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.9996 0.0005 0.0005 0.0000 -0.0283 0.0000 -0.0025 0.0000 0.0000 27. (0.02985) RY*( 1) S 1 s( 0.00%)p 1.00( 52.15%)d 0.92( 47.85%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.1824 0.6987 0.0000 0.0001 0.0004 0.0003 -0.0003 -0.6917 -0.0001 -0.0003 28. (0.01804) RY*( 2) S 1 s( 21.07%)p 0.20( 4.12%)d 3.55( 74.82%) 0.0000 0.0000 0.0359 0.4576 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0000 0.0712 0.1900 -0.0104 -0.0011 -0.0006 0.4306 0.7501 29. (0.01746) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0004 0.0045 0.0000 0.0000 0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0007 0.0018 0.9999 0.0004 0.0005 0.0046 0.0080 30. (0.01541) RY*( 4) S 1 s( 0.00%)p 1.00( 8.21%)d11.18( 91.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0631 -0.2796 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0004 -0.0003 0.9581 -0.0003 -0.0004 0.0018 31. (0.00553) RY*( 5) S 1 s( 0.00%)p 1.00( 91.98%)d 0.09( 8.02%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0578 -0.9573 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 -0.2832 0.0001 -0.0001 -0.0007 32. (0.00489) RY*( 6) S 1 s( 34.72%)p 1.26( 43.82%)d 0.62( 21.46%) 0.0000 0.0000 0.0517 0.5857 0.0378 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0768 0.6575 0.0004 0.0010 0.0004 -0.2471 -0.3918 33. (0.00140) RY*( 7) S 1 s( 0.00%)p 1.00( 50.57%)d 0.98( 49.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.7093 0.0000 0.0000 0.0004 -0.0004 0.0001 0.7030 0.0002 0.0006 34. (0.00025) RY*( 8) S 1 s( 39.56%)p 1.14( 45.06%)d 0.39( 15.39%) 0.0000 0.0000 0.0110 0.5954 0.2022 0.0000 -0.0001 0.0005 0.0000 0.0000 0.0003 0.0000 0.0813 -0.6663 0.0001 0.0006 0.0002 0.2161 -0.3274 35. (0.00001) RY*( 9) S 1 s( 97.88%)p 0.01( 1.27%)d 0.01( 0.86%) 36. (0.00103) RY*( 1) F 2 s( 73.57%)p 0.23( 16.81%)d 0.13( 9.62%) 0.0000 -0.0001 0.8541 0.0791 -0.0018 0.3870 0.0000 0.0001 -0.0083 -0.1353 -0.0003 0.2319 0.0001 -0.2010 0.0449 37. (0.00023) RY*( 2) F 2 s( 0.00%)p 1.00( 78.25%)d 0.28( 21.74%) 0.0000 0.0000 -0.0005 0.0011 0.0000 0.0015 0.0092 -0.8846 0.0000 -0.0021 -0.3362 -0.0014 -0.3231 0.0008 -0.0008 38. (0.00021) RY*( 3) F 2 s( 8.58%)p 6.04( 51.82%)d 4.62( 39.61%) 0.0000 -0.0064 -0.0630 0.2860 -0.0131 0.3532 0.0000 0.0029 0.0114 -0.6270 0.0013 -0.4055 0.0009 0.4306 -0.2150 39. (0.00008) RY*( 4) F 2 s( 27.63%)p 1.24( 34.31%)d 1.38( 38.06%) 40. (0.00006) RY*( 5) F 2 s( 13.19%)p 5.28( 69.72%)d 1.30( 17.09%) 41. (0.00003) RY*( 6) F 2 s( 1.84%)p 0.92( 1.70%)d52.38( 96.46%) 42. (0.00002) RY*( 7) F 2 s( 0.00%)p 1.00( 12.77%)d 6.83( 87.23%) 43. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 44. (0.00000) RY*( 9) F 2 s( 70.25%)p 0.36( 25.18%)d 0.07( 4.58%) 45. (0.00000) RY*(10) F 2 s( 4.94%)p 0.13( 0.66%)d19.10( 94.40%) 46. (0.00103) RY*( 1) F 3 s( 93.70%)p 0.03( 2.62%)d 0.04( 3.68%) 0.0000 0.0008 0.9656 -0.0674 0.0000 -0.0001 -0.0036 0.0509 0.0001 0.1538 -0.0001 -0.0003 0.0617 -0.0154 0.1810 47. (0.00058) RY*( 2) F 3 s( 0.00%)p 1.00( 85.82%)d 0.17( 14.18%) 0.0000 0.0000 0.0001 0.0003 0.0111 -0.9263 0.0000 0.0000 0.0000 -0.0011 -0.3361 0.1698 -0.0003 -0.0001 0.0002 48. (0.00051) RY*( 3) F 3 s( 51.06%)p 0.94( 48.13%)d 0.02( 0.82%) 0.0000 0.0000 0.1572 0.6970 0.0000 0.0010 -0.0021 0.1905 -0.0005 -0.6670 0.0002 0.0000 -0.0782 -0.0195 -0.0410 49. (0.00021) RY*( 4) F 3 s( 1.74%)p35.56( 61.93%)d20.86( 36.33%) 0.0000 -0.0027 -0.0825 0.1030 0.0000 -0.0004 -0.0163 0.7246 -0.0047 0.3065 0.0000 -0.0001 0.0868 -0.5928 -0.0661 50. (0.00006) RY*( 5) F 3 s( 5.54%)p 0.98( 5.41%)d16.08( 89.06%) 51. (0.00005) RY*( 6) F 3 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 52. (0.00003) RY*( 7) F 3 s( 0.00%)p 1.00( 13.52%)d 6.40( 86.48%) 53. (0.00001) RY*( 8) F 3 s( 1.36%)p 0.91( 1.24%)d71.77( 97.41%) 54. (0.00002) RY*( 9) F 3 s( 0.84%)p42.71( 35.76%)d75.75( 63.41%) 55. (0.00000) RY*(10) F 3 s( 45.78%)p 0.99( 45.21%)d 0.20( 9.01%) 56. (0.00103) RY*( 1) F 4 s( 93.67%)p 0.03( 2.64%)d 0.04( 3.69%) 0.0000 0.0008 0.9655 -0.0678 0.0000 0.0003 0.0036 -0.0507 0.0001 0.1542 0.0000 -0.0001 -0.0621 -0.0155 0.1811 57. (0.00058) RY*( 2) F 4 s( 0.00%)p 1.00( 85.81%)d 0.17( 14.19%) 0.0000 0.0000 0.0002 0.0028 -0.0111 0.9263 0.0000 -0.0008 0.0000 -0.0018 -0.3361 -0.1701 -0.0001 0.0002 -0.0005 58. (0.00051) RY*( 3) F 4 s( 51.09%)p 0.94( 48.09%)d 0.02( 0.81%) 0.0000 0.0000 0.1578 0.6971 0.0000 -0.0030 0.0021 -0.1899 -0.0005 -0.6670 0.0012 0.0007 0.0781 -0.0195 -0.0406 59. (0.00021) RY*( 4) F 4 s( 1.74%)p35.59( 61.95%)d20.86( 36.31%) 0.0000 -0.0027 -0.0824 0.1030 0.0000 -0.0002 0.0163 -0.7249 -0.0047 0.3060 0.0002 0.0000 -0.0863 -0.5927 -0.0664 60. (0.00006) RY*( 5) F 4 s( 5.55%)p 0.97( 5.40%)d16.06( 89.05%) 61. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 62. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 13.52%)d 6.39( 86.48%) 63. (0.00001) RY*( 8) F 4 s( 1.36%)p 0.90( 1.23%)d71.64( 97.41%) 64. (0.00002) RY*( 9) F 4 s( 0.84%)p42.80( 35.76%)d75.89( 63.41%) 65. (0.00000) RY*(10) F 4 s( 45.76%)p 0.99( 45.22%)d 0.20( 9.02%) 66. (0.00103) RY*( 1) F 5 s( 73.56%)p 0.23( 16.81%)d 0.13( 9.63%) 0.0000 -0.0001 0.8540 0.0791 0.0018 -0.3867 0.0000 0.0001 -0.0083 -0.1361 0.0001 -0.2324 0.0001 -0.2008 0.0442 67. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 78.26%)d 0.28( 21.74%) 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 -0.0092 0.8846 0.0000 0.0008 -0.3364 -0.0003 0.3228 -0.0001 0.0003 68. (0.00021) RY*( 3) F 5 s( 8.57%)p 6.05( 51.80%)d 4.63( 39.64%) 0.0000 -0.0064 -0.0630 0.2857 0.0131 -0.3525 0.0000 0.0006 0.0114 -0.6272 -0.0004 0.4066 0.0001 0.4304 -0.2141 69. (0.00008) RY*( 4) F 5 s( 27.69%)p 1.25( 34.58%)d 1.36( 37.73%) 70. (0.00006) RY*( 5) F 5 s( 13.08%)p 5.32( 69.56%)d 1.33( 17.36%) 71. (0.00003) RY*( 6) F 5 s( 1.84%)p 0.93( 1.71%)d52.43( 96.45%) 72. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 12.79%)d 6.82( 87.21%) 73. (0.00001) RY*( 8) F 5 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 74. (0.00000) RY*( 9) F 5 s( 70.33%)p 0.36( 25.09%)d 0.07( 4.58%) 75. (0.00000) RY*(10) F 5 s( 4.93%)p 0.13( 0.66%)d19.13( 94.41%) 76. (0.13328) BD*( 1) S 1 - F 2 ( 84.51%) 0.9193* S 1 s( 7.03%)p 8.49( 59.66%)d 4.74( 33.31%) 0.0000 0.0000 0.1869 -0.1880 0.0036 0.0000 -0.7047 0.0516 0.0000 -0.0002 -0.0001 0.0000 0.2664 0.1623 0.0000 -0.0305 0.0000 0.5159 -0.2569 ( 15.49%) -0.3936* F 2 s( 14.60%)p 5.84( 85.28%)d 0.01( 0.12%) 0.0000 0.3819 0.0110 -0.0035 0.9234 -0.0022 0.0004 0.0000 -0.0095 -0.0008 0.0000 0.0001 0.0000 0.0298 -0.0176 77. (0.15522) BD*( 1) S 1 - F 3 ( 77.83%) 0.8822* S 1 s( 8.55%)p 9.32( 79.62%)d 1.38( 11.83%) 0.0000 0.0000 0.2920 -0.0137 -0.0009 0.0000 -0.0004 0.0001 0.0000 -0.6945 0.0658 0.0000 0.5467 -0.1033 0.0001 -0.0004 -0.1167 -0.2933 0.1368 ( 22.17%) -0.4708* F 3 s( 15.36%)p 5.50( 84.46%)d 0.01( 0.18%) 0.0000 0.3919 0.0033 -0.0002 0.0004 0.0000 0.7079 -0.0018 -0.5860 0.0029 0.0000 0.0000 -0.0350 -0.0233 0.0032 78. (0.15525) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.32( 79.63%)d 1.38( 11.82%) 0.0000 0.0000 -0.2920 0.0137 0.0009 0.0000 0.0003 -0.0001 0.0000 -0.6941 0.0657 0.0000 -0.5473 0.1033 0.0001 0.0004 -0.1167 0.2930 -0.1369 ( 22.17%) -0.4708* F 4 s( 15.36%)p 5.50( 84.46%)d 0.01( 0.18%) 0.0000 -0.3919 -0.0033 0.0002 0.0001 0.0000 0.7075 -0.0018 0.5866 -0.0029 0.0000 0.0000 -0.0350 0.0233 -0.0033 79. (0.13326) BD*( 1) S 1 - F 5 ( 84.51%) 0.9193* S 1 s( 7.03%)p 8.48( 59.66%)d 4.74( 33.31%) 0.0000 0.0000 -0.1869 0.1880 -0.0036 0.0000 -0.7043 0.0519 0.0000 0.0003 0.0001 0.0000 -0.2674 -0.1622 0.0000 -0.0320 0.0000 -0.5159 0.2568 ( 15.49%) -0.3936* F 5 s( 14.60%)p 5.84( 85.28%)d 0.01( 0.12%) 0.0000 -0.3820 -0.0110 0.0035 0.9234 -0.0022 0.0000 0.0000 0.0112 0.0008 0.0000 0.0000 0.0000 -0.0298 0.0176 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 85.8 180.0 123.3 0.0 150.9 90.6 0.0 3.5 2. BD ( 1) S 1 - F 3 51.0 270.0 54.8 270.0 3.8 -- -- -- 3. BD ( 1) S 1 - F 4 51.0 90.0 54.8 90.0 3.8 -- -- -- 4. BD ( 1) S 1 - F 5 85.7 0.0 123.4 180.0 150.9 90.8 180.0 3.5 16. LP ( 2) F 2 -- -- 174.5 179.3 -- -- -- -- 17. LP ( 3) F 2 -- -- 90.1 270.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 139.0 270.1 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 138.9 89.9 -- -- -- -- 25. LP ( 2) F 5 -- -- 174.4 0.3 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 90.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 85.8 180.0 123.3 0.0 150.9 90.6 0.0 3.5 77. BD*( 1) S 1 - F 3 51.0 270.0 54.8 270.0 3.8 -- -- -- 78. BD*( 1) S 1 - F 4 51.0 90.0 54.8 90.0 3.8 -- -- -- 79. BD*( 1) S 1 - F 5 85.7 0.0 123.4 180.0 150.9 90.8 180.0 3.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.81 1.25 0.029 1. BD ( 1) S 1 - F 2 / 46. RY*( 1) F 3 0.78 2.52 0.040 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 / 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 18.25 0.77 0.108 1. BD ( 1) S 1 - F 2 / 78. BD*( 1) S 1 - F 4 18.23 0.77 0.108 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 48.33 0.96 0.194 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.69 1.41 0.028 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 24.77 1.13 0.152 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 24.77 1.13 0.152 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 24.75 1.13 0.152 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 24.75 1.13 0.152 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.81 1.25 0.029 4. BD ( 1) S 1 - F 5 / 46. RY*( 1) F 3 0.78 2.52 0.040 4. BD ( 1) S 1 - F 5 / 56. RY*( 1) F 4 0.78 2.52 0.040 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 48.32 0.96 0.194 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 18.24 0.77 0.108 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 18.23 0.77 0.108 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 2.54 0.96 0.045 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 1.90 24.80 0.200 11. CR ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.52 24.85 0.105 11. CR ( 1) F 3 / 79. BD*( 1) S 1 - F 5 0.52 24.85 0.105 12. CR ( 1) F 4 / 76. BD*( 1) S 1 - F 2 0.52 24.85 0.105 12. CR ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.52 24.85 0.105 13. CR ( 1) F 5 / 76. BD*( 1) S 1 - F 2 1.90 24.80 0.200 14. LP ( 1) S 1 / 36. RY*( 1) F 2 0.60 2.55 0.035 14. LP ( 1) S 1 / 66. RY*( 1) F 5 0.60 2.55 0.035 14. LP ( 1) S 1 / 77. BD*( 1) S 1 - F 3 0.90 0.76 0.024 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.90 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 0.73 1.18 0.027 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 5.40 1.36 0.079 16. LP ( 2) F 2 / 30. RY*( 4) S 1 3.83 1.05 0.057 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 1.45 0.53 0.026 16. LP ( 2) F 2 / 78. BD*( 1) S 1 - F 4 1.45 0.53 0.026 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 2.99 0.71 0.042 17. LP ( 3) F 2 / 29. RY*( 3) S 1 3.45 1.06 0.055 17. LP ( 3) F 2 / 77. BD*( 1) S 1 - F 3 4.23 0.49 0.042 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 18. LP ( 1) F 3 / 32. RY*( 6) S 1 1.10 1.70 0.039 18. LP ( 1) F 3 / 33. RY*( 7) S 1 0.53 1.86 0.028 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 1.26 1.45 0.040 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 19. LP ( 2) F 3 / 29. RY*( 3) S 1 2.50 1.12 0.047 19. LP ( 2) F 3 / 30. RY*( 4) S 1 1.01 1.07 0.030 19. LP ( 2) F 3 / 31. RY*( 5) S 1 0.56 0.91 0.020 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 3.83 0.74 0.049 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 3.84 0.74 0.049 20. LP ( 3) F 3 / 27. RY*( 1) S 1 0.84 0.92 0.025 20. LP ( 3) F 3 / 28. RY*( 2) S 1 4.09 1.05 0.059 20. LP ( 3) F 3 / 32. RY*( 6) S 1 0.65 0.99 0.023 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 10.57 0.56 0.070 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 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.50 1.12 0.047 22. LP ( 2) F 4 / 30. RY*( 4) S 1 1.02 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 / 79. BD*( 1) S 1 - F 5 3.84 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 4.09 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 / 77. BD*( 1) S 1 - F 3 10.56 0.56 0.070 24. LP ( 1) F 5 / 31. RY*( 5) S 1 1.53 1.54 0.043 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 5.40 1.36 0.079 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 0.73 1.18 0.027 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 25. LP ( 2) F 5 / 30. RY*( 4) S 1 3.84 1.05 0.057 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 2.98 0.71 0.042 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 1.45 0.53 0.026 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.45 0.53 0.026 26. LP ( 3) F 5 / 29. RY*( 3) S 1 3.46 1.06 0.055 26. LP ( 3) F 5 / 77. BD*( 1) S 1 - F 3 4.23 0.49 0.042 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 4.23 0.49 0.042 76. BD*( 1) S 1 - F 2 / 32. RY*( 6) S 1 0.74 0.24 0.045 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 5.28 0.29 0.135 77. BD*( 1) S 1 - F 3 / 27. RY*( 1) S 1 8.80 0.36 0.166 77. BD*( 1) S 1 - F 3 / 28. RY*( 2) S 1 0.77 0.49 0.059 77. BD*( 1) S 1 - F 3 / 33. RY*( 7) S 1 1.26 0.59 0.087 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.78 0.47 0.062 77. BD*( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 23.35 0.19 0.155 77. BD*( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 23.34 0.19 0.155 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.81 0.36 0.166 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 0.76 0.49 0.059 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.26 0.59 0.087 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.78 0.47 0.062 78. BD*( 1) S 1 - F 4 / 76. BD*( 1) S 1 - F 2 23.33 0.19 0.155 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 23.29 0.19 0.155 79. BD*( 1) S 1 - F 5 / 32. RY*( 6) S 1 0.74 0.24 0.045 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 5.28 0.29 0.135 from unit 1 to unit 2 None above threshold from unit 2 to unit 1 None above threshold within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.91593 -0.69129 79(g),77(g),78(g),76(g) 34(g),46(v),56(v) 2. BD ( 1) S 1 - F 3 1.95077 -0.85971 79(g),76(g),34(g) 3. BD ( 1) S 1 - F 4 1.95080 -0.85972 76(g),79(g),34(g) 4. BD ( 1) S 1 - F 5 1.91596 -0.69140 76(g),77(g),78(g),79(g) 34(g),46(v),56(v) 5. CR ( 1) S 1 2.00000 -86.79533 6. CR ( 2) S 1 1.99997 -10.53834 7. CR ( 3) S 1 1.99998 -6.17337 8. CR ( 4) S 1 1.99998 -6.17492 9. CR ( 5) S 1 1.99998 -6.16898 10. CR ( 1) F 2 1.99998 -24.53139 79(v) 11. CR ( 1) F 3 1.99998 -24.58846 76(v),79(v) 12. CR ( 1) F 4 1.99998 -24.58849 79(v),76(v) 13. CR ( 1) F 5 1.99998 -24.53134 76(v) 14. LP ( 1) S 1 1.99826 -0.67763 77(g),78(g),36(v),66(v) 15. LP ( 1) F 2 1.99785 -1.09738 79(v),31(v),77(v),78(v) 16. LP ( 2) F 2 1.96480 -0.44794 30(v),79(v),77(v),78(v) 17. LP ( 3) F 2 1.93314 -0.41231 78(v),77(v),29(v) 18. LP ( 1) F 3 1.99765 -1.18738 79(v),76(v),32(v),33(v) 19. LP ( 2) F 3 1.96824 -0.47405 79(v),76(v),29(v),30(v) 31(v) 20. LP ( 3) F 3 1.93344 -0.47878 78(v),28(v),27(v),32(v) 21. LP ( 1) F 4 1.99765 -1.18739 79(v),76(v),32(v),33(v) 22. LP ( 2) F 4 1.96822 -0.47406 79(v),76(v),29(v),30(v) 31(v) 23. LP ( 3) F 4 1.93346 -0.47880 77(v),28(v),27(v),32(v) 24. LP ( 1) F 5 1.99785 -1.09740 76(v),31(v),77(v),78(v) 25. LP ( 2) F 5 1.96480 -0.44787 30(v),76(v),78(v),77(v) 26. LP ( 3) F 5 1.93316 -0.41231 78(v),77(v),29(v) 27. RY*( 1) S 1 0.02985 0.44292 28. RY*( 2) S 1 0.01804 0.57501 29. RY*( 3) S 1 0.01746 0.64397 30. RY*( 4) S 1 0.01541 0.59807 31. RY*( 5) S 1 0.00553 0.43955 32. RY*( 6) S 1 0.00489 0.50818 33. RY*( 7) S 1 0.00140 0.67437 34. RY*( 8) S 1 0.00025 0.55414 35. RY*( 9) S 1 0.00001 3.75533 36. RY*( 1) F 2 0.00103 1.87233 37. RY*( 2) F 2 0.00023 1.45825 38. RY*( 3) F 2 0.00021 1.90414 39. RY*( 4) F 2 0.00008 1.53904 40. RY*( 5) F 2 0.00006 1.72547 41. RY*( 6) F 2 0.00003 1.81417 42. RY*( 7) F 2 0.00002 1.76687 43. RY*( 8) F 2 0.00001 1.80200 44. RY*( 9) F 2 0.00000 3.82419 45. RY*( 10) F 2 0.00000 1.93126 46. RY*( 1) F 3 0.00103 1.83209 47. RY*( 2) F 3 0.00058 1.43982 48. RY*( 3) F 3 0.00051 2.03806 49. RY*( 4) F 3 0.00021 1.81595 50. RY*( 5) F 3 0.00006 2.05770 51. RY*( 6) F 3 0.00005 1.78006 52. RY*( 7) F 3 0.00003 1.71673 53. RY*( 8) F 3 0.00001 2.10693 54. RY*( 9) F 3 0.00002 1.64312 55. RY*( 10) F 3 0.00000 2.92505 56. RY*( 1) F 4 0.00103 1.83241 57. RY*( 2) F 4 0.00058 1.43979 58. RY*( 3) F 4 0.00051 2.03788 59. RY*( 4) F 4 0.00021 1.81579 60. RY*( 5) F 4 0.00006 2.05781 61. RY*( 6) F 4 0.00005 1.78005 62. RY*( 7) F 4 0.00003 1.71664 63. RY*( 8) F 4 0.00001 2.10709 64. RY*( 9) F 4 0.00002 1.64339 65. RY*( 10) F 4 0.00000 2.92434 66. RY*( 1) F 5 0.00103 1.87210 67. RY*( 2) F 5 0.00023 1.45838 68. RY*( 3) F 5 0.00021 1.90445 69. RY*( 4) F 5 0.00008 1.53598 70. RY*( 5) F 5 0.00006 1.72700 71. RY*( 6) F 5 0.00003 1.81408 72. RY*( 7) F 5 0.00002 1.76681 73. RY*( 8) F 5 0.00001 1.80220 74. RY*( 9) F 5 0.00000 3.82591 75. RY*( 10) F 5 0.00000 1.93144 76. BD*( 1) S 1 - F 2 0.13328 0.26631 79(g),77(g),78(g),34(g) 32(g) 77. BD*( 1) S 1 - F 3 0.15522 0.08054 78(g),76(g),79(g),27(g) 33(g),34(g),28(g) 78. BD*( 1) S 1 - F 4 0.15525 0.08042 77(g),76(g),79(g),27(g) 33(g),34(g),28(g) 79. BD*( 1) S 1 - F 5 0.13326 0.26639 76(g),77(g),78(g),34(g) 32(g) ------------------------------- Total Lewis 51.32182 ( 98.6958%) Valence non-Lewis 0.57701 ( 1.1096%) Rydberg non-Lewis 0.10117 ( 0.1946%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Molecular unit 2 (Bq) ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 2 0.00000 (100.0000%) Charge unit 2 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Mass of ghost atom number 6 set to 0.001. Full mass-weighted force constant matrix: Low frequencies --- -12.0583 0.0000 0.0000 0.0000 0.0032 0.0037 Low frequencies --- 0.0041 2.6178 7.0585 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 161.8667113 87.3398236 6.5174002 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 A A A Frequencies -- -0.1020 0.0000 0.0476 Red. masses -- 0.0010 0.0010 0.0010 Frc consts -- 0.0000 0.0000 0.0000 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 0 -0.08 1.00 0.00 0.00 0.00 1.00 1.00 0.08 0.00 4 5 6 A A A Frequencies -- 189.0177 330.3178 434.9226 Red. masses -- 19.0019 20.7742 18.9984 Frc consts -- 0.4000 1.3355 2.1173 IR Inten -- 0.5001 9.8883 0.0001 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.00 -0.37 0.00 0.00 0.00 0.00 2 9 0.05 0.00 0.44 0.00 0.58 0.00 0.00 0.42 0.00 3 9 0.00 -0.36 -0.42 0.00 -0.27 0.16 0.57 0.00 0.00 4 9 0.00 0.36 -0.42 0.00 -0.27 -0.16 -0.57 0.00 0.00 5 9 -0.05 0.00 0.44 0.00 0.58 0.00 0.00 -0.42 0.00 6 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 487.7136 495.5632 583.8377 Red. masses -- 21.1959 19.4893 19.0592 Frc consts -- 2.9705 2.8200 3.8277 IR Inten -- 20.5658 2.0411 2.6432 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.41 -0.19 0.00 -0.01 0.00 0.00 -0.07 2 9 0.11 0.00 0.38 -0.36 0.00 -0.28 0.68 0.00 -0.06 3 9 -0.01 0.51 -0.03 0.52 0.01 0.00 0.00 -0.13 0.12 4 9 -0.01 -0.51 -0.03 0.52 -0.01 0.00 0.00 0.13 0.12 5 9 -0.10 0.00 0.37 -0.36 0.00 0.29 -0.68 0.00 -0.06 6 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 806.2609 853.2060 868.0014 Red. masses -- 25.1458 23.0196 23.1278 Frc consts -- 9.6309 9.8731 10.2666 IR Inten -- 509.0713 150.0292 100.9236 Atom AN X Y Z X Y Z X Y Z 1 16 0.69 0.00 0.00 0.00 0.56 0.00 0.00 0.00 0.56 2 9 -0.50 0.00 0.08 0.00 -0.01 0.00 0.18 0.00 -0.08 3 9 -0.08 0.00 0.00 0.00 -0.46 0.37 0.00 0.38 -0.40 4 9 -0.08 0.00 0.00 0.00 -0.46 -0.37 0.00 -0.38 -0.40 5 9 -0.50 0.00 -0.09 0.00 -0.01 0.00 -0.19 0.00 -0.08 6 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 Atom 6 has atomic number 0 and mass 0.00100 Molecular mass: 107.96668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 286.10634 455.77691 585.85246 X 1.00000 -0.00038 -0.00088 Y 0.00038 1.00000 -0.00051 Z 0.00088 0.00051 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30273 0.19004 0.14784 Rotational constants (GHZ): 6.30794 3.95970 3.08054 1 imaginary frequencies ignored. Zero-point vibrational energy 30199.1 (Joules/Mol) 7.21775 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 0.00 0.07 271.95 475.25 625.76 (Kelvin) 701.71 713.00 840.01 1160.03 1227.57 1248.86 Zero-point correction= 0.011502 (Hartree/Particle) Thermal correction to Energy= 0.018293 Thermal correction to Enthalpy= 0.019238 Thermal correction to Gibbs Free Energy= -0.040248 Sum of electronic and zero-point Energies= -797.448022 Sum of electronic and thermal Energies= -797.441230 Sum of electronic and thermal Enthalpies= -797.440286 Sum of electronic and thermal Free Energies= -797.499772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.479 20.156 125.198 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.947 Rotational 0.889 2.981 25.838 Vibrational 9.702 14.195 59.414 Vibration 1 0.592 1.987 34.072 Vibration 2 0.592 1.987 18.637 Vibration 3 0.633 1.855 2.237 Vibration 4 0.713 1.615 1.259 Vibration 5 0.796 1.394 0.843 Vibration 6 0.844 1.277 0.690 Vibration 7 0.851 1.260 0.669 Vibration 8 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.325721D+19 18.512845 42.627401 Total V=0 0.636041D+24 23.803485 54.809550 Vib (Bot) 0.746577D+06 5.873075 13.523255 Vib (Bot) 1 0.102789D+08 7.011946 16.145602 Vib (Bot) 2 0.435233D+04 3.638722 8.378466 Vib (Bot) 3 0.105922D+01 0.024987 0.057534 Vib (Bot) 4 0.565546D+00 -0.247532 -0.569964 Vib (Bot) 5 0.399077D+00 -0.398943 -0.918601 Vib (Bot) 6 0.340644D+00 -0.467700 -1.076919 Vib (Bot) 7 0.332953D+00 -0.477617 -1.099754 Vib (Bot) 8 0.259997D+00 -0.585032 -1.347085 Vib (V=0) 0.145786D+12 11.163715 25.705404 Vib (V=0) 1 0.102789D+08 7.011946 16.145602 Vib (V=0) 2 0.435283D+04 3.638772 8.378581 Vib (V=0) 3 0.167130D+01 0.223055 0.513604 Vib (V=0) 4 0.125488D+01 0.098602 0.227039 Vib (V=0) 5 0.113974D+01 0.056804 0.130797 Vib (V=0) 6 0.110501D+01 0.043367 0.099855 Vib (V=0) 7 0.110071D+01 0.041675 0.095959 Vib (V=0) 8 0.106356D+01 0.026761 0.061621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.440951D+08 7.644390 17.601858 Rotational 0.989419D+05 4.995380 11.502289 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027173 -0.000014971 -0.000622194 2 9 0.000265746 0.000060119 0.000105743 3 9 -0.000003100 -0.000149952 0.000244650 4 9 -0.000105942 0.000121096 0.000225873 5 9 -0.000183878 -0.000016293 0.000045929 6 0 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622194 RMS 0.000192779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270469 RMS 0.000119242 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. ITU= 0 Eigenvalues --- -0.00008 0.00000 0.00007 0.05133 0.08495 Eigenvalues --- 0.13563 0.16236 0.17817 0.24628 0.25868 Eigenvalues --- 0.31462 0.35463 Eigenvalue 1 is -7.98D-05 should be greater than 0.000000 Eigenvector: A8 A6 D5 A9 A3 1 -0.49108 0.49025 -0.43109 0.26611 -0.26592 D6 D3 D2 D7 A10 1 -0.25297 -0.25084 0.18025 0.17812 0.00014 Eigenvalue 2 is -3.94D-13 should be greater than 0.000000 Eigenvector: R5 A6 A8 D7 D2 1 1.00000 0.00007 -0.00007 -0.00001 -0.00001 D5 A3 A9 D6 D3 1 0.00001 0.00001 -0.00001 0.00000 0.00000 Angle between quadratic step and forces= 89.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03784625 RMS(Int)= 0.98451820 Iteration 2 RMS(Cart)= 0.03806938 RMS(Int)= 0.94281532 Iteration 3 RMS(Cart)= 0.03806935 RMS(Int)= 0.90111244 Iteration 4 RMS(Cart)= 0.03806935 RMS(Int)= 0.85940956 Iteration 5 RMS(Cart)= 0.03806935 RMS(Int)= 0.81770667 Iteration 6 RMS(Cart)= 0.03806935 RMS(Int)= 0.77600379 Iteration 7 RMS(Cart)= 0.03806935 RMS(Int)= 0.73430091 Iteration 8 RMS(Cart)= 0.03806935 RMS(Int)= 0.69259802 Iteration 9 RMS(Cart)= 0.03806935 RMS(Int)= 0.65089514 Iteration 10 RMS(Cart)= 0.03806935 RMS(Int)= 0.60919226 Iteration 11 RMS(Cart)= 0.03806935 RMS(Int)= 0.56748938 Iteration 12 RMS(Cart)= 0.03806935 RMS(Int)= 0.52578649 Iteration 13 RMS(Cart)= 0.03806935 RMS(Int)= 0.48408361 Iteration 14 RMS(Cart)= 0.03806935 RMS(Int)= 0.44238073 Iteration 15 RMS(Cart)= 0.03806935 RMS(Int)= 0.40067785 Iteration 16 RMS(Cart)= 0.03806935 RMS(Int)= 0.35897496 Iteration 17 RMS(Cart)= 0.03806935 RMS(Int)= 0.31727208 Iteration 18 RMS(Cart)= 0.03806935 RMS(Int)= 0.27556920 Iteration 19 RMS(Cart)= 0.00003460 RMS(Int)= 0.27553129 Iteration 20 RMS(Cart)= 0.00003454 RMS(Int)= 0.27549346 Iteration 21 RMS(Cart)= 0.00003447 RMS(Int)= 0.27545570 Iteration 22 RMS(Cart)= 0.00003441 RMS(Int)= 0.27541800 Iteration 23 RMS(Cart)= 0.00003435 RMS(Int)= 0.27538037 Iteration 24 RMS(Cart)= 0.00003428 RMS(Int)= 0.27534282 Iteration 25 RMS(Cart)= 0.00003422 RMS(Int)= 0.27530533 Iteration 26 RMS(Cart)= 0.00003416 RMS(Int)= 0.27526791 Iteration 27 RMS(Cart)= 0.00003410 RMS(Int)= 0.27523056 Iteration 28 RMS(Cart)= 0.00003403 RMS(Int)= 0.27519328 Iteration 29 RMS(Cart)= 0.00003397 RMS(Int)= 0.27515607 Iteration 30 RMS(Cart)= 0.00003391 RMS(Int)= 0.27511892 Iteration 31 RMS(Cart)= 0.00003385 RMS(Int)= 0.27508185 Iteration 32 RMS(Cart)= 0.00003378 RMS(Int)= 0.27504484 Iteration 33 RMS(Cart)= 0.00003372 RMS(Int)= 0.27500790 Iteration 34 RMS(Cart)= 0.00003366 RMS(Int)= 0.27497103 Iteration 35 RMS(Cart)= 0.00003360 RMS(Int)= 0.27493423 Iteration 36 RMS(Cart)= 0.00003353 RMS(Int)= 0.27489749 Iteration 37 RMS(Cart)= 0.00003347 RMS(Int)= 0.27486082 Iteration 38 RMS(Cart)= 0.00003341 RMS(Int)= 0.27482422 Iteration 39 RMS(Cart)= 0.00003335 RMS(Int)= 0.27478769 Iteration 40 RMS(Cart)= 0.00003329 RMS(Int)= 0.27475123 Iteration 41 RMS(Cart)= 0.00003323 RMS(Int)= 0.27471483 Iteration 42 RMS(Cart)= 0.00003316 RMS(Int)= 0.27467850 Iteration 43 RMS(Cart)= 0.00003310 RMS(Int)= 0.27464224 Iteration 44 RMS(Cart)= 0.00003304 RMS(Int)= 0.27460604 Iteration 45 RMS(Cart)= 0.00003298 RMS(Int)= 0.27456991 Iteration 46 RMS(Cart)= 0.00003292 RMS(Int)= 0.27453385 Iteration 47 RMS(Cart)= 0.00003286 RMS(Int)= 0.27449785 Iteration 48 RMS(Cart)= 0.00003280 RMS(Int)= 0.27446192 Iteration 49 RMS(Cart)= 0.00003274 RMS(Int)= 0.27442606 Iteration 50 RMS(Cart)= 0.00003268 RMS(Int)= 0.27439026 Iteration 51 RMS(Cart)= 0.00003262 RMS(Int)= 0.27435453 Iteration 52 RMS(Cart)= 0.00003256 RMS(Int)= 0.27431886 Iteration 53 RMS(Cart)= 0.00003250 RMS(Int)= 0.27428326 Iteration 54 RMS(Cart)= 0.00003244 RMS(Int)= 0.27424773 Iteration 55 RMS(Cart)= 0.00003238 RMS(Int)= 0.27421226 Iteration 56 RMS(Cart)= 0.00003232 RMS(Int)= 0.27417686 Iteration 57 RMS(Cart)= 0.00003226 RMS(Int)= 0.27414152 Iteration 58 RMS(Cart)= 0.00003220 RMS(Int)= 0.27410625 Iteration 59 RMS(Cart)= 0.00003214 RMS(Int)= 0.27407104 Iteration 60 RMS(Cart)= 0.00003208 RMS(Int)= 0.27403590 Iteration 61 RMS(Cart)= 0.00003202 RMS(Int)= 0.27400083 Iteration 62 RMS(Cart)= 0.00003196 RMS(Int)= 0.27396581 Iteration 63 RMS(Cart)= 0.00003190 RMS(Int)= 0.27393087 Iteration 64 RMS(Cart)= 0.00003184 RMS(Int)= 0.27389598 Iteration 65 RMS(Cart)= 0.00003178 RMS(Int)= 0.27386116 Iteration 66 RMS(Cart)= 0.00003173 RMS(Int)= 0.27382641 Iteration 67 RMS(Cart)= 0.00003167 RMS(Int)= 0.27379172 Iteration 68 RMS(Cart)= 0.00003161 RMS(Int)= 0.27375709 Iteration 69 RMS(Cart)= 0.00003155 RMS(Int)= 0.27372253 Iteration 70 RMS(Cart)= 0.00003149 RMS(Int)= 0.27368803 Iteration 71 RMS(Cart)= 0.00003143 RMS(Int)= 0.27365360 Iteration 72 RMS(Cart)= 0.00003138 RMS(Int)= 0.27361923 Iteration 73 RMS(Cart)= 0.00003132 RMS(Int)= 0.27358492 Iteration 74 RMS(Cart)= 0.00003126 RMS(Int)= 0.27355068 Iteration 75 RMS(Cart)= 0.00003120 RMS(Int)= 0.27351650 Iteration 76 RMS(Cart)= 0.00003114 RMS(Int)= 0.27348238 Iteration 77 RMS(Cart)= 0.00003109 RMS(Int)= 0.27344833 Iteration 78 RMS(Cart)= 0.00003103 RMS(Int)= 0.27341433 Iteration 79 RMS(Cart)= 0.00003097 RMS(Int)= 0.27338041 Iteration 80 RMS(Cart)= 0.00003092 RMS(Int)= 0.27334654 Iteration 81 RMS(Cart)= 0.00003086 RMS(Int)= 0.27331274 Iteration 82 RMS(Cart)= 0.00003080 RMS(Int)= 0.27327900 Iteration 83 RMS(Cart)= 0.00003074 RMS(Int)= 0.27324532 Iteration 84 RMS(Cart)= 0.00003069 RMS(Int)= 0.27321170 Iteration 85 RMS(Cart)= 0.00003063 RMS(Int)= 0.27317815 Iteration 86 RMS(Cart)= 0.00003057 RMS(Int)= 0.27314465 Iteration 87 RMS(Cart)= 0.00003052 RMS(Int)= 0.27311122 Iteration 88 RMS(Cart)= 0.00003046 RMS(Int)= 0.27307785 Iteration 89 RMS(Cart)= 0.00003041 RMS(Int)= 0.27304455 Iteration 90 RMS(Cart)= 0.00003035 RMS(Int)= 0.27301130 Iteration 91 RMS(Cart)= 0.00003029 RMS(Int)= 0.27297812 Iteration 92 RMS(Cart)= 0.00003024 RMS(Int)= 0.27294499 Iteration 93 RMS(Cart)= 0.00003018 RMS(Int)= 0.27291193 Iteration 94 RMS(Cart)= 0.00003013 RMS(Int)= 0.27287893 Iteration 95 RMS(Cart)= 0.00003007 RMS(Int)= 0.27284599 Iteration 96 RMS(Cart)= 0.00003001 RMS(Int)= 0.27281311 Iteration 97 RMS(Cart)= 0.00002996 RMS(Int)= 0.27278030 Iteration 98 RMS(Cart)= 0.00002990 RMS(Int)= 0.27274754 Iteration 99 RMS(Cart)= 0.00002985 RMS(Int)= 0.27271484 Iteration100 RMS(Cart)= 0.00002979 RMS(Int)= 0.27268221 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.01D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03786814 RMS(Int)= 0.88189609 Iteration 2 RMS(Cart)= 0.03806938 RMS(Int)= 0.84019321 Iteration 3 RMS(Cart)= 0.03806935 RMS(Int)= 0.79849033 Iteration 4 RMS(Cart)= 0.03806935 RMS(Int)= 0.75678744 Iteration 5 RMS(Cart)= 0.03806935 RMS(Int)= 0.71508456 Iteration 6 RMS(Cart)= 0.03806935 RMS(Int)= 0.67338168 Iteration 7 RMS(Cart)= 0.03806935 RMS(Int)= 0.63167879 Iteration 8 RMS(Cart)= 0.03806935 RMS(Int)= 0.58997591 Iteration 9 RMS(Cart)= 0.03806935 RMS(Int)= 0.54827303 Iteration 10 RMS(Cart)= 0.03806935 RMS(Int)= 0.50657015 Iteration 11 RMS(Cart)= 0.03806935 RMS(Int)= 0.46486726 Iteration 12 RMS(Cart)= 0.03806935 RMS(Int)= 0.42316438 Iteration 13 RMS(Cart)= 0.03806935 RMS(Int)= 0.38146150 Iteration 14 RMS(Cart)= 0.03806935 RMS(Int)= 0.33975862 Iteration 15 RMS(Cart)= 0.03806935 RMS(Int)= 0.29805573 Iteration 16 RMS(Cart)= 0.03806935 RMS(Int)= 0.25635285 Iteration 17 RMS(Cart)= 0.03806935 RMS(Int)= 0.21464997 Iteration 18 RMS(Cart)= 0.03806935 RMS(Int)= 0.17294708 Iteration 19 RMS(Cart)= 0.00003460 RMS(Int)= 0.17290918 Iteration 20 RMS(Cart)= 0.00003454 RMS(Int)= 0.17287135 Iteration 21 RMS(Cart)= 0.00003447 RMS(Int)= 0.17283358 Iteration 22 RMS(Cart)= 0.00003441 RMS(Int)= 0.17279589 Iteration 23 RMS(Cart)= 0.00003435 RMS(Int)= 0.17275826 Iteration 24 RMS(Cart)= 0.00003428 RMS(Int)= 0.17272070 Iteration 25 RMS(Cart)= 0.00003422 RMS(Int)= 0.17268322 Iteration 26 RMS(Cart)= 0.00003416 RMS(Int)= 0.17264580 Iteration 27 RMS(Cart)= 0.00003410 RMS(Int)= 0.17260845 Iteration 28 RMS(Cart)= 0.00003403 RMS(Int)= 0.17257117 Iteration 29 RMS(Cart)= 0.00003397 RMS(Int)= 0.17253395 Iteration 30 RMS(Cart)= 0.00003391 RMS(Int)= 0.17249681 Iteration 31 RMS(Cart)= 0.00003385 RMS(Int)= 0.17245973 Iteration 32 RMS(Cart)= 0.00003378 RMS(Int)= 0.17242273 Iteration 33 RMS(Cart)= 0.00003372 RMS(Int)= 0.17238579 Iteration 34 RMS(Cart)= 0.00003366 RMS(Int)= 0.17234892 Iteration 35 RMS(Cart)= 0.00003360 RMS(Int)= 0.17231211 Iteration 36 RMS(Cart)= 0.00003353 RMS(Int)= 0.17227538 Iteration 37 RMS(Cart)= 0.00003347 RMS(Int)= 0.17223871 Iteration 38 RMS(Cart)= 0.00003341 RMS(Int)= 0.17220211 Iteration 39 RMS(Cart)= 0.00003335 RMS(Int)= 0.17216558 Iteration 40 RMS(Cart)= 0.00003329 RMS(Int)= 0.17212911 Iteration 41 RMS(Cart)= 0.00003323 RMS(Int)= 0.17209272 Iteration 42 RMS(Cart)= 0.00003316 RMS(Int)= 0.17205639 Iteration 43 RMS(Cart)= 0.00003310 RMS(Int)= 0.17202012 Iteration 44 RMS(Cart)= 0.00003304 RMS(Int)= 0.17198393 Iteration 45 RMS(Cart)= 0.00003298 RMS(Int)= 0.17194780 Iteration 46 RMS(Cart)= 0.00003292 RMS(Int)= 0.17191173 Iteration 47 RMS(Cart)= 0.00003286 RMS(Int)= 0.17187574 Iteration 48 RMS(Cart)= 0.00003280 RMS(Int)= 0.17183981 Iteration 49 RMS(Cart)= 0.00003274 RMS(Int)= 0.17180394 Iteration 50 RMS(Cart)= 0.00003268 RMS(Int)= 0.17176815 Iteration 51 RMS(Cart)= 0.00003262 RMS(Int)= 0.17173241 Iteration 52 RMS(Cart)= 0.00003256 RMS(Int)= 0.17169675 Iteration 53 RMS(Cart)= 0.00003250 RMS(Int)= 0.17166115 Iteration 54 RMS(Cart)= 0.00003244 RMS(Int)= 0.17162562 Iteration 55 RMS(Cart)= 0.00003238 RMS(Int)= 0.17159015 Iteration 56 RMS(Cart)= 0.00003232 RMS(Int)= 0.17155475 Iteration 57 RMS(Cart)= 0.00003226 RMS(Int)= 0.17151941 Iteration 58 RMS(Cart)= 0.00003220 RMS(Int)= 0.17148414 Iteration 59 RMS(Cart)= 0.00003214 RMS(Int)= 0.17144893 Iteration 60 RMS(Cart)= 0.00003208 RMS(Int)= 0.17141379 Iteration 61 RMS(Cart)= 0.00003202 RMS(Int)= 0.17137871 Iteration 62 RMS(Cart)= 0.00003196 RMS(Int)= 0.17134370 Iteration 63 RMS(Cart)= 0.00003190 RMS(Int)= 0.17130875 Iteration 64 RMS(Cart)= 0.00003184 RMS(Int)= 0.17127387 Iteration 65 RMS(Cart)= 0.00003178 RMS(Int)= 0.17123905 Iteration 66 RMS(Cart)= 0.00003173 RMS(Int)= 0.17120430 Iteration 67 RMS(Cart)= 0.00003167 RMS(Int)= 0.17116961 Iteration 68 RMS(Cart)= 0.00003161 RMS(Int)= 0.17113498 Iteration 69 RMS(Cart)= 0.00003155 RMS(Int)= 0.17110042 Iteration 70 RMS(Cart)= 0.00003149 RMS(Int)= 0.17106592 Iteration 71 RMS(Cart)= 0.00003143 RMS(Int)= 0.17103149 Iteration 72 RMS(Cart)= 0.00003138 RMS(Int)= 0.17099711 Iteration 73 RMS(Cart)= 0.00003132 RMS(Int)= 0.17096281 Iteration 74 RMS(Cart)= 0.00003126 RMS(Int)= 0.17092856 Iteration 75 RMS(Cart)= 0.00003120 RMS(Int)= 0.17089438 Iteration 76 RMS(Cart)= 0.00003114 RMS(Int)= 0.17086027 Iteration 77 RMS(Cart)= 0.00003109 RMS(Int)= 0.17082621 Iteration 78 RMS(Cart)= 0.00003103 RMS(Int)= 0.17079222 Iteration 79 RMS(Cart)= 0.00003097 RMS(Int)= 0.17075829 Iteration 80 RMS(Cart)= 0.00003092 RMS(Int)= 0.17072442 Iteration 81 RMS(Cart)= 0.00003086 RMS(Int)= 0.17069062 Iteration 82 RMS(Cart)= 0.00003080 RMS(Int)= 0.17065688 Iteration 83 RMS(Cart)= 0.00003074 RMS(Int)= 0.17062320 Iteration 84 RMS(Cart)= 0.00003069 RMS(Int)= 0.17058959 Iteration 85 RMS(Cart)= 0.00003063 RMS(Int)= 0.17055603 Iteration 86 RMS(Cart)= 0.00003057 RMS(Int)= 0.17052254 Iteration 87 RMS(Cart)= 0.00003052 RMS(Int)= 0.17048911 Iteration 88 RMS(Cart)= 0.00003046 RMS(Int)= 0.17045574 Iteration 89 RMS(Cart)= 0.00003041 RMS(Int)= 0.17042243 Iteration 90 RMS(Cart)= 0.00003035 RMS(Int)= 0.17038919 Iteration 91 RMS(Cart)= 0.00003029 RMS(Int)= 0.17035600 Iteration 92 RMS(Cart)= 0.00003024 RMS(Int)= 0.17032288 Iteration 93 RMS(Cart)= 0.00003018 RMS(Int)= 0.17028982 Iteration 94 RMS(Cart)= 0.00003013 RMS(Int)= 0.17025682 Iteration 95 RMS(Cart)= 0.00003007 RMS(Int)= 0.17022388 Iteration 96 RMS(Cart)= 0.00003001 RMS(Int)= 0.17019100 Iteration 97 RMS(Cart)= 0.00002996 RMS(Int)= 0.17015818 Iteration 98 RMS(Cart)= 0.00002990 RMS(Int)= 0.17012542 Iteration 99 RMS(Cart)= 0.00002985 RMS(Int)= 0.17009273 Iteration100 RMS(Cart)= 0.00002979 RMS(Int)= 0.17006009 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.01D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03789012 RMS(Int)= 0.77927398 Iteration 2 RMS(Cart)= 0.03806937 RMS(Int)= 0.73757110 Iteration 3 RMS(Cart)= 0.03806935 RMS(Int)= 0.69586821 Iteration 4 RMS(Cart)= 0.03806935 RMS(Int)= 0.65416533 Iteration 5 RMS(Cart)= 0.03806935 RMS(Int)= 0.61246245 Iteration 6 RMS(Cart)= 0.03806935 RMS(Int)= 0.57075957 Iteration 7 RMS(Cart)= 0.03806935 RMS(Int)= 0.52905668 Iteration 8 RMS(Cart)= 0.03806935 RMS(Int)= 0.48735380 Iteration 9 RMS(Cart)= 0.03806935 RMS(Int)= 0.44565092 Iteration 10 RMS(Cart)= 0.03806935 RMS(Int)= 0.40394803 Iteration 11 RMS(Cart)= 0.03806935 RMS(Int)= 0.36224515 Iteration 12 RMS(Cart)= 0.03806935 RMS(Int)= 0.32054227 Iteration 13 RMS(Cart)= 0.03806935 RMS(Int)= 0.27883939 Iteration 14 RMS(Cart)= 0.03806935 RMS(Int)= 0.23713650 Iteration 15 RMS(Cart)= 0.03806935 RMS(Int)= 0.19543362 Iteration 16 RMS(Cart)= 0.03806935 RMS(Int)= 0.15373074 Iteration 17 RMS(Cart)= 0.03806935 RMS(Int)= 0.11202786 Iteration 18 RMS(Cart)= 0.03806935 RMS(Int)= 0.07032497 Iteration 19 RMS(Cart)= 0.00003460 RMS(Int)= 0.07028707 Iteration 20 RMS(Cart)= 0.00003454 RMS(Int)= 0.07024924 Iteration 21 RMS(Cart)= 0.00003447 RMS(Int)= 0.07021147 Iteration 22 RMS(Cart)= 0.00003441 RMS(Int)= 0.07017378 Iteration 23 RMS(Cart)= 0.00003435 RMS(Int)= 0.07013615 Iteration 24 RMS(Cart)= 0.00003428 RMS(Int)= 0.07009859 Iteration 25 RMS(Cart)= 0.00003422 RMS(Int)= 0.07006110 Iteration 26 RMS(Cart)= 0.00003416 RMS(Int)= 0.07002369 Iteration 27 RMS(Cart)= 0.00003410 RMS(Int)= 0.06998633 Iteration 28 RMS(Cart)= 0.00003403 RMS(Int)= 0.06994905 Iteration 29 RMS(Cart)= 0.00003397 RMS(Int)= 0.06991184 Iteration 30 RMS(Cart)= 0.00003391 RMS(Int)= 0.06987470 Iteration 31 RMS(Cart)= 0.00003385 RMS(Int)= 0.06983762 Iteration 32 RMS(Cart)= 0.00003378 RMS(Int)= 0.06980061 Iteration 33 RMS(Cart)= 0.00003372 RMS(Int)= 0.06976367 Iteration 34 RMS(Cart)= 0.00003366 RMS(Int)= 0.06972680 Iteration 35 RMS(Cart)= 0.00003360 RMS(Int)= 0.06969000 Iteration 36 RMS(Cart)= 0.00003353 RMS(Int)= 0.06965326 Iteration 37 RMS(Cart)= 0.00003347 RMS(Int)= 0.06961660 Iteration 38 RMS(Cart)= 0.00003341 RMS(Int)= 0.06958000 Iteration 39 RMS(Cart)= 0.00003335 RMS(Int)= 0.06954346 Iteration 40 RMS(Cart)= 0.00003329 RMS(Int)= 0.06950700 Iteration 41 RMS(Cart)= 0.00003323 RMS(Int)= 0.06947060 Iteration 42 RMS(Cart)= 0.00003317 RMS(Int)= 0.06943427 Iteration 43 RMS(Cart)= 0.00003310 RMS(Int)= 0.06939801 Iteration 44 RMS(Cart)= 0.00003304 RMS(Int)= 0.06936181 Iteration 45 RMS(Cart)= 0.00003298 RMS(Int)= 0.06932568 Iteration 46 RMS(Cart)= 0.00003292 RMS(Int)= 0.06928962 Iteration 47 RMS(Cart)= 0.00003286 RMS(Int)= 0.06925362 Iteration 48 RMS(Cart)= 0.00003280 RMS(Int)= 0.06921769 Iteration 49 RMS(Cart)= 0.00003274 RMS(Int)= 0.06918183 Iteration 50 RMS(Cart)= 0.00003268 RMS(Int)= 0.06914603 Iteration 51 RMS(Cart)= 0.00003262 RMS(Int)= 0.06911030 Iteration 52 RMS(Cart)= 0.00003256 RMS(Int)= 0.06907463 Iteration 53 RMS(Cart)= 0.00003250 RMS(Int)= 0.06903904 Iteration 54 RMS(Cart)= 0.00003244 RMS(Int)= 0.06900350 Iteration 55 RMS(Cart)= 0.00003238 RMS(Int)= 0.06896803 Iteration 56 RMS(Cart)= 0.00003232 RMS(Int)= 0.06893263 Iteration 57 RMS(Cart)= 0.00003226 RMS(Int)= 0.06889729 Iteration 58 RMS(Cart)= 0.00003220 RMS(Int)= 0.06886202 Iteration 59 RMS(Cart)= 0.00003214 RMS(Int)= 0.06882681 Iteration 60 RMS(Cart)= 0.00003208 RMS(Int)= 0.06879167 Iteration 61 RMS(Cart)= 0.00003202 RMS(Int)= 0.06875660 Iteration 62 RMS(Cart)= 0.00003196 RMS(Int)= 0.06872158 Iteration 63 RMS(Cart)= 0.00003190 RMS(Int)= 0.06868664 Iteration 64 RMS(Cart)= 0.00003184 RMS(Int)= 0.06865175 Iteration 65 RMS(Cart)= 0.00003178 RMS(Int)= 0.06861693 Iteration 66 RMS(Cart)= 0.00003173 RMS(Int)= 0.06858218 Iteration 67 RMS(Cart)= 0.00003167 RMS(Int)= 0.06854749 Iteration 68 RMS(Cart)= 0.00003161 RMS(Int)= 0.06851286 Iteration 69 RMS(Cart)= 0.00003155 RMS(Int)= 0.06847830 Iteration 70 RMS(Cart)= 0.00003149 RMS(Int)= 0.06844380 Iteration 71 RMS(Cart)= 0.00003143 RMS(Int)= 0.06840937 Iteration 72 RMS(Cart)= 0.00003138 RMS(Int)= 0.06837500 Iteration 73 RMS(Cart)= 0.00003132 RMS(Int)= 0.06834069 Iteration 74 RMS(Cart)= 0.00003126 RMS(Int)= 0.06830645 Iteration 75 RMS(Cart)= 0.00003120 RMS(Int)= 0.06827227 Iteration 76 RMS(Cart)= 0.00003114 RMS(Int)= 0.06823815 Iteration 77 RMS(Cart)= 0.00003109 RMS(Int)= 0.06820409 Iteration 78 RMS(Cart)= 0.00003103 RMS(Int)= 0.06817010 Iteration 79 RMS(Cart)= 0.00003097 RMS(Int)= 0.06813617 Iteration 80 RMS(Cart)= 0.00003092 RMS(Int)= 0.06810231 Iteration 81 RMS(Cart)= 0.00003086 RMS(Int)= 0.06806850 Iteration 82 RMS(Cart)= 0.00003080 RMS(Int)= 0.06803476 Iteration 83 RMS(Cart)= 0.00003074 RMS(Int)= 0.06800109 Iteration 84 RMS(Cart)= 0.00003069 RMS(Int)= 0.06796747 Iteration 85 RMS(Cart)= 0.00003063 RMS(Int)= 0.06793391 Iteration 86 RMS(Cart)= 0.00003057 RMS(Int)= 0.06790042 Iteration 87 RMS(Cart)= 0.00003052 RMS(Int)= 0.06786699 Iteration 88 RMS(Cart)= 0.00003046 RMS(Int)= 0.06783362 Iteration 89 RMS(Cart)= 0.00003041 RMS(Int)= 0.06780032 Iteration 90 RMS(Cart)= 0.00003035 RMS(Int)= 0.06776707 Iteration 91 RMS(Cart)= 0.00003029 RMS(Int)= 0.06773389 Iteration 92 RMS(Cart)= 0.00003024 RMS(Int)= 0.06770076 Iteration 93 RMS(Cart)= 0.00003018 RMS(Int)= 0.06766770 Iteration 94 RMS(Cart)= 0.00003013 RMS(Int)= 0.06763470 Iteration 95 RMS(Cart)= 0.00003007 RMS(Int)= 0.06760176 Iteration 96 RMS(Cart)= 0.00003001 RMS(Int)= 0.06756888 Iteration 97 RMS(Cart)= 0.00002996 RMS(Int)= 0.06753606 Iteration 98 RMS(Cart)= 0.00002990 RMS(Int)= 0.06750331 Iteration 99 RMS(Cart)= 0.00002985 RMS(Int)= 0.06747061 Iteration100 RMS(Cart)= 0.00002979 RMS(Int)= 0.06743797 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 3.01D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03791219 RMS(Int)= 0.67665187 Iteration 2 RMS(Cart)= 0.03806937 RMS(Int)= 0.63494899 Iteration 3 RMS(Cart)= 0.03806935 RMS(Int)= 0.59324610 Iteration 4 RMS(Cart)= 0.03806935 RMS(Int)= 0.55154322 Iteration 5 RMS(Cart)= 0.03806935 RMS(Int)= 0.50984034 Iteration 6 RMS(Cart)= 0.03806935 RMS(Int)= 0.46813745 Iteration 7 RMS(Cart)= 0.03806935 RMS(Int)= 0.42643457 Iteration 8 RMS(Cart)= 0.03806935 RMS(Int)= 0.38473169 Iteration 9 RMS(Cart)= 0.03806935 RMS(Int)= 0.34302881 Iteration 10 RMS(Cart)= 0.03806935 RMS(Int)= 0.30132592 Iteration 11 RMS(Cart)= 0.03806935 RMS(Int)= 0.25962304 Iteration 12 RMS(Cart)= 0.03806935 RMS(Int)= 0.21792016 Iteration 13 RMS(Cart)= 0.03806935 RMS(Int)= 0.17621728 Iteration 14 RMS(Cart)= 0.03806935 RMS(Int)= 0.13451439 Iteration 15 RMS(Cart)= 0.03806935 RMS(Int)= 0.09281151 Iteration 16 RMS(Cart)= 0.03806935 RMS(Int)= 0.05110863 Iteration 17 RMS(Cart)= 0.03806935 RMS(Int)= 0.00940574 Iteration 18 RMS(Cart)= 0.00858623 RMS(Int)= 0.00000013 Iteration 19 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 ITry= 4 IFail=0 DXMaxC= 2.87D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16179 -0.00026 0.00000 -0.00114 -0.00080 3.16099 R2 3.01154 0.00027 0.00000 0.00102 0.00071 3.01225 R3 3.01159 0.00024 0.00000 0.00096 0.00067 3.01226 R4 3.16159 -0.00018 0.00000 -0.00093 -0.00065 3.16093 R5 3.79835 0.00000 0.00000 -4.92158 -3.44511 0.35324 A1 1.52424 -0.00003 0.00000 -0.00018 -0.00012 1.52411 A2 1.52485 -0.00013 0.00000 -0.00079 -0.00055 1.52430 A3 1.64257 0.00011 0.00000 0.00087 0.00061 1.64318 A4 1.78000 -0.00012 0.00000 -0.00087 -0.00061 1.77939 A5 1.52428 -0.00003 0.00000 -0.00022 -0.00015 1.52413 A6 2.25056 0.00006 0.00000 -0.00001 0.00000 2.25056 A7 1.52411 0.00000 0.00000 -0.00005 -0.00003 1.52408 A8 2.25262 0.00006 0.00000 0.00088 0.00062 2.25324 A9 1.64663 0.00003 0.00000 0.00003 0.00002 1.64665 A10 3.04852 -0.00007 0.00000 -0.00040 -0.00028 3.04824 A11 3.25620 0.00013 0.00000 0.00084 0.00059 3.25679 D1 1.51337 -0.00005 0.00000 -0.00030 -0.00021 1.51316 D2 -1.56891 -0.00005 0.00000 -0.00048 -0.00033 -1.56924 D3 1.56984 -0.00007 0.00000 -0.00024 -0.00017 1.56967 D4 -1.78269 0.00012 0.00000 0.00086 0.00060 -1.78208 D5 3.13875 -0.00002 0.00000 0.00023 0.00016 3.13891 D6 -1.57225 0.00001 0.00000 0.00026 0.00018 -1.57206 D7 1.57219 0.00004 0.00000 0.00003 0.00002 1.57221 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 2.870223 0.001800 NO RMS Displacement 0.655606 0.001200 NO Predicted change in Energy=-7.373625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|6-31G(d,p)|F4S1|HW7018| 14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||sf4||0,1|S,0.000638022,0.0004374615,-0.3856690568|F,- 1.6680533006,0.0000366761,-0.2636376168|F,-0.0001174379,-1.2383612287, 0.6168540549|F,0.0003361697,1.2384000314,0.6179328697|F,1.6690240315,0 .0002615065,-0.2609669388|Bq,-0.0018274847,-0.0007744469,-2.3956671722 ||Version=EM64W-G09RevD.01|HF=-797.4595239|RMSD=4.358e-009|RMSF=1.928e -004|ZeroPoint=0.0115022|Thermal=0.0182934|Dipole=0.0001914,0.0003291, -0.3459113|DipoleDeriv=3.2540537,0.0002206,0.001256,0.0002073,1.745722 ,0.0000172,0.0013421,0.0000337,1.6508476,-1.2901585,-0.0001021,0.01315 16,-0.0003759,-0.2508446,0.0000732,0.2423903,0.0000956,-0.3494802,-0.3 371341,-0.000348,0.0000984,-0.0001893,-0.6222613,0.2364433,0.0001069,0 .4547883,-0.4754292,-0.3370866,0.0001304,-0.0000037,0.0001879,-0.62174 68,-0.2365938,0.00013,-0.4550062,-0.4760876,-1.2896746,0.0000991,-0.01 45022,0.0001699,-0.2508693,0.0000601,-0.2439693,0.0000885,-0.3498505,0 .,0.,0.,0.,0.,0.,0.,0.,0.|Polar=27.6673382,0.0024388,22.0126369,0.0094 49,0.0026006,17.2405032|PG=C01 [X(F4S1)]|NImag=1||0.49221422,0.0000542 3,0.40687172,0.00003637,-0.00006658,0.47791587,-0.18426153,-0.00003764 ,0.04779062,0.23966365,-0.00005972,-0.03101359,0.00003260,-0.00003785, 0.04825695,0.05083583,0.00002994,-0.07049242,-0.00777187,-0.00005576,0 .04657828,-0.06188051,-0.00010891,0.00007919,-0.01795852,0.03257478,-0 .02813163,0.09275988,-0.00008112,-0.17254069,0.10879966,0.01712978,-0. 00859805,0.01454489,0.00011688,0.20641685,0.00008096,0.14289923,-0.168 28213,-0.01341072,0.00456783,0.00540764,-0.00003146,-0.14491121,0.1397 2088,-0.06187766,0.00004990,0.00003717,-0.01786727,-0.03246595,-0.0280 9545,0.00509877,-0.00001021,-0.00000906,0.09267419,0.00005453,-0.17229 822,-0.10879015,-0.01706153,-0.00855222,-0.01450872,0.00000293,-0.0166 7327,-0.00707615,-0.00015888,0.20613184,0.00006607,-0.14289632,-0.1685 0325,-0.01338687,-0.00453089,0.00541253,-0.00001097,0.00704859,0.01768 344,-0.00006907,0.14492227,0.13995236,-0.18419451,0.00004241,-0.047943 35,-0.01957633,-0.00001126,0.01316312,-0.01801961,-0.01715534,0.013370 29,-0.01802803,0.01716295,0.01340084,0.23981848,0.00003209,-0.03101921 ,0.00002448,0.00000724,-0.00009308,-0.00001035,-0.03258569,-0.00860484 ,0.00452031,0.03258513,-0.00860813,-0.00454365,-0.00003877,0.04832527, -0.05101923,0.00003374,-0.07063807,-0.01322114,-0.00001378,0.01309397, 0.02809487,0.01451808,0.00547018,0.02813640,-0.01454725,0.00545491,0.0 0800910,0.00000921,0.04661901,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.||-0.00002717,0.00001497,0.0 0062219,-0.00026575,-0.00006012,-0.00010574,0.00000310,0.00014995,-0.0 0024465,0.00010594,-0.00012110,-0.00022587,0.00018388,0.00001629,-0.00 004593,0.,0.,0.|||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 12:57:05 2019.