Entering Link 1 = C:\G09W\l1.exe PID= 272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2011 ****************************************** %chk=F:\new mini project\IF7\IF7_OPTlandz.chk ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I -0.38124 -0.42829 0.06056 F -0.4887 -0.65007 -1.71239 F 1.332 -1.14738 -0.02498 F -0.21282 -0.30413 1.83829 F -0.60025 -2.26925 0.21058 F -1.32996 1.16648 -0.06688 F -2.2059 -0.75734 0.20857 F 0.81326 0.96621 -0.23637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.79 estimate D2E/DX2 ! ! R2 R(1,3) 1.86 estimate D2E/DX2 ! ! R3 R(1,4) 1.79 estimate D2E/DX2 ! ! R4 R(1,5) 1.86 estimate D2E/DX2 ! ! R5 R(1,6) 1.86 estimate D2E/DX2 ! ! R6 R(1,7) 1.86 estimate D2E/DX2 ! ! R7 R(1,8) 1.86 estimate D2E/DX2 ! ! A1 A(2,1,3) 87.8132 estimate D2E/DX2 ! ! A2 A(2,1,5) 87.1446 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.4441 estimate D2E/DX2 ! ! A4 A(2,1,7) 89.8854 estimate D2E/DX2 ! ! A5 A(2,1,8) 88.4716 estimate D2E/DX2 ! ! A6 A(3,1,4) 89.1879 estimate D2E/DX2 ! ! A7 A(3,1,5) 74.3067 estimate D2E/DX2 ! ! A8 A(3,1,6) 142.9539 estimate D2E/DX2 ! ! A9 A(3,1,7) 147.0201 estimate D2E/DX2 ! ! A10 A(3,1,8) 72.0 estimate D2E/DX2 ! ! A11 A(4,1,5) 89.9785 estimate D2E/DX2 ! ! A12 A(4,1,6) 93.2429 estimate D2E/DX2 ! ! A13 A(4,1,7) 91.4638 estimate D2E/DX2 ! ! A14 A(4,1,8) 92.6436 estimate D2E/DX2 ! ! A15 A(5,1,6) 142.5695 estimate D2E/DX2 ! ! A16 A(5,1,7) 72.7206 estimate D2E/DX2 ! ! A17 A(5,1,8) 146.1549 estimate D2E/DX2 ! ! A18 A(6,1,7) 69.9256 estimate D2E/DX2 ! ! A19 A(6,1,8) 70.9623 estimate D2E/DX2 ! ! A20 A(7,1,8) 140.836 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 88.529 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -86.9578 estimate D2E/DX2 ! ! D3 D(2,1,7,3) 85.8032 estimate D2E/DX2 ! ! D4 D(2,1,8,3) -88.1968 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 85.8805 estimate D2E/DX2 ! ! D6 D(2,1,7,5) 87.0452 estimate D2E/DX2 ! ! D7 D(2,1,8,5) -82.5729 estimate D2E/DX2 ! ! D8 D(2,1,7,6) -90.5147 estimate D2E/DX2 ! ! D9 D(2,1,8,6) 90.9975 estimate D2E/DX2 ! ! D10 D(2,1,8,7) 87.9411 estimate D2E/DX2 ! ! D11 D(3,1,5,4) 89.1625 estimate D2E/DX2 ! ! D12 D(3,1,6,4) -92.952 estimate D2E/DX2 ! ! D13 D(3,1,7,4) 90.764 estimate D2E/DX2 ! ! D14 D(3,1,8,4) -88.2854 estimate D2E/DX2 ! ! D15 D(3,1,6,5) 172.8383 estimate D2E/DX2 ! ! D16 D(3,1,7,5) 1.242 estimate D2E/DX2 ! ! D17 D(3,1,8,5) 5.624 estimate D2E/DX2 ! ! D18 D(3,1,7,6) -176.3179 estimate D2E/DX2 ! ! D19 D(3,1,8,6) 179.1943 estimate D2E/DX2 ! ! D20 D(3,1,8,7) 176.1379 estimate D2E/DX2 ! ! D21 D(4,1,6,5) -94.2096 estimate D2E/DX2 ! ! D22 D(4,1,7,5) -89.522 estimate D2E/DX2 ! ! D23 D(4,1,8,5) 93.9094 estimate D2E/DX2 ! ! D24 D(4,1,7,6) 92.9181 estimate D2E/DX2 ! ! D25 D(4,1,8,6) -92.5203 estimate D2E/DX2 ! ! D26 D(4,1,8,7) -95.5767 estimate D2E/DX2 ! ! D27 D(5,1,7,6) -177.5599 estimate D2E/DX2 ! ! D28 D(5,1,8,6) 173.5704 estimate D2E/DX2 ! ! D29 D(5,1,8,7) 170.5139 estimate D2E/DX2 ! ! D30 D(6,1,8,7) -3.0564 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.381236 -0.428287 0.060562 2 9 0 -0.488699 -0.650074 -1.712391 3 9 0 1.332001 -1.147385 -0.024982 4 9 0 -0.212818 -0.304134 1.838291 5 9 0 -0.600247 -2.269245 0.210583 6 9 0 -1.329960 1.166480 -0.066877 7 9 0 -2.205905 -0.757344 0.208565 8 9 0 0.813259 0.966207 -0.236371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.790000 0.000000 3 F 1.860000 2.531722 0.000000 4 F 1.790000 3.578146 2.563069 0.000000 5 F 1.860000 2.516344 2.246696 2.580930 0.000000 6 F 1.860000 2.591391 3.527288 2.653371 3.523304 7 F 1.860000 2.578833 3.566995 2.614154 2.205444 8 F 1.860000 2.546780 2.186561 2.640232 3.558921 6 7 8 6 F 0.000000 7 F 2.131724 0.000000 8 F 2.159219 3.504846 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000616 -0.002144 0.016021 2 9 0 0.047028 0.000366 -1.773376 3 9 0 1.767157 -0.583742 -0.009973 4 9 0 0.022192 -0.097628 1.803342 5 9 0 -0.082016 -1.857751 -0.081414 6 9 0 -1.059488 1.526143 0.005089 7 9 0 -1.798035 -0.473154 -0.035015 8 9 0 1.099537 1.498393 -0.002999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726620 1.7612794 1.5379552 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.6042132792 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 773 LenP2D= 4041. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4262545. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.889191298 A.U. after 15 cycles Convg = 0.7351D-08 -V/T = 2.0132 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.84410 -24.82877 -24.78456 -24.78323 -24.78020 Alpha occ. eigenvalues -- -24.78005 -24.77829 -1.43425 -1.36864 -1.31919 Alpha occ. eigenvalues -- -1.31800 -1.30529 -1.25267 -1.24645 -0.89196 Alpha occ. eigenvalues -- -0.71400 -0.69382 -0.69363 -0.58141 -0.58119 Alpha occ. eigenvalues -- -0.56816 -0.56425 -0.56112 -0.54974 -0.54932 Alpha occ. eigenvalues -- -0.52960 -0.50879 -0.50364 -0.49974 -0.49925 Alpha occ. eigenvalues -- -0.49511 -0.49051 -0.47507 -0.47177 -0.43250 Alpha virt. eigenvalues -- -0.27433 -0.09155 -0.06728 -0.06531 0.29621 Alpha virt. eigenvalues -- 0.30706 0.30803 0.49409 0.49544 0.62622 Alpha virt. eigenvalues -- 0.65183 0.73720 0.74758 0.75050 0.75125 Alpha virt. eigenvalues -- 0.81774 0.82586 0.82796 0.83215 0.84235 Alpha virt. eigenvalues -- 0.88919 0.89276 0.95702 0.95857 1.11084 Alpha virt. eigenvalues -- 1.17485 1.20462 1.21820 1.22144 1.38234 Alpha virt. eigenvalues -- 1.47949 1.52138 2.00042 2.03053 2.03898 Alpha virt. eigenvalues -- 11.47162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 3.722512 0.055171 0.088630 0.057048 0.087877 0.090683 2 F 0.055171 9.407684 -0.020593 0.001414 -0.021613 -0.017946 3 F 0.088630 -0.020593 9.458388 -0.020065 -0.049653 0.000586 4 F 0.057048 0.001414 -0.020065 9.387821 -0.019057 -0.016146 5 F 0.087877 -0.021613 -0.049653 -0.019057 9.455697 0.000587 6 F 0.090683 -0.017946 0.000586 -0.016146 0.000587 9.473040 7 F 0.090300 -0.018516 0.000606 -0.017724 -0.055596 -0.068277 8 F 0.089609 -0.019998 -0.058194 -0.016591 0.000609 -0.063644 7 8 1 I 0.090300 0.089609 2 F -0.018516 -0.019998 3 F 0.000606 -0.058194 4 F -0.017724 -0.016591 5 F -0.055596 0.000609 6 F -0.068277 -0.063644 7 F 9.467950 0.000570 8 F 0.000570 9.466756 Mulliken atomic charges: 1 1 I 2.718170 2 F -0.365602 3 F -0.399705 4 F -0.356700 5 F -0.398851 6 F -0.398883 7 F -0.399312 8 F -0.399116 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 2.718170 2 F -0.365602 3 F -0.399705 4 F -0.356700 5 F -0.398851 6 F -0.398883 7 F -0.399312 8 F -0.399116 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 898.6886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0126 Y= -0.0556 Z= 0.4317 Tot= 0.4355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2924 YY= -63.1596 ZZ= -57.7269 XY= -0.0042 XZ= -0.0059 YZ= -0.0579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8995 YY= -1.7667 ZZ= 3.6661 XY= -0.0042 XZ= -0.0059 YZ= -0.0579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2457 YYY= -0.4564 ZZZ= 0.8495 XYY= 0.1230 XXY= -0.2176 XXZ= 0.4099 XZZ= -0.3015 YZZ= 0.4234 YYZ= 0.6356 XYZ= 0.0844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.6075 YYYY= -338.3612 ZZZZ= -260.4994 XXXY= 0.3165 XXXZ= -0.2274 YYYX= -0.3433 YYYZ= -0.9354 ZZZX= 0.1747 ZZZY= 0.6797 XXYY= -112.8370 XXZZ= -89.7886 YYZZ= -89.3526 XXYZ= -0.1589 YYXZ= -0.0170 ZZXY= 0.0031 N-N= 4.636042132792D+02 E-N=-2.614403010323D+03 KE= 7.006690019752D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 773 LenP2D= 4041. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.002872831 0.002877921 -0.011548982 2 9 -0.007693301 -0.008805560 -0.088317936 3 9 0.056755707 -0.032126580 0.001893944 4 9 0.006803284 0.009399098 0.087673330 5 9 -0.001851019 -0.063270889 0.008311310 6 9 -0.033218914 0.065883326 -0.001434879 7 9 -0.066655875 -0.023866763 0.010155757 8 9 0.048732948 0.049909447 -0.006732544 ------------------------------------------------------------------- Cartesian Forces: Max 0.088317936 RMS 0.040678453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089029754 RMS 0.026461958 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01226 0.01424 0.01652 0.06910 0.07038 Eigenvalues --- 0.11006 0.11305 0.24224 0.24791 0.24913 Eigenvalues --- 0.24941 0.26947 0.26947 0.26947 0.26947 Eigenvalues --- 0.26947 0.33623 0.33623 RFO step: Lambda=-1.01473525D-01 EMin= 1.22565552D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.04039811 RMS(Int)= 0.00024996 Iteration 2 RMS(Cart)= 0.00030323 RMS(Int)= 0.00007156 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38261 0.08903 0.00000 0.12002 0.12002 3.50263 R2 3.51489 0.06461 0.00000 0.10278 0.10278 3.61767 R3 3.38261 0.08836 0.00000 0.11913 0.11913 3.50174 R4 3.51489 0.06351 0.00000 0.10103 0.10103 3.61592 R5 3.51489 0.07353 0.00000 0.11697 0.11697 3.63186 R6 3.51489 0.07042 0.00000 0.11202 0.11202 3.62691 R7 3.51489 0.06979 0.00000 0.11102 0.11102 3.62591 A1 1.53263 0.00085 0.00000 0.00445 0.00451 1.53714 A2 1.52096 0.00057 0.00000 0.00320 0.00324 1.52420 A3 1.57855 -0.00040 0.00000 -0.00181 -0.00183 1.57671 A4 1.56880 -0.00037 0.00000 -0.00098 -0.00091 1.56788 A5 1.54412 0.00023 0.00000 0.00127 0.00128 1.54540 A6 1.55662 0.00096 0.00000 0.00221 0.00219 1.55881 A7 1.29690 -0.00915 0.00000 -0.01577 -0.01580 1.28110 A8 2.49502 0.00247 0.00000 0.00431 0.00432 2.49933 A9 2.56598 -0.01400 0.00000 -0.02368 -0.02372 2.54226 A10 1.25664 0.00270 0.00000 0.00449 0.00448 1.26112 A11 1.57042 0.00136 0.00000 0.00332 0.00329 1.57371 A12 1.62739 -0.00218 0.00000 -0.00686 -0.00681 1.62059 A13 1.59634 -0.00097 0.00000 -0.00301 -0.00296 1.59338 A14 1.61694 -0.00129 0.00000 -0.00423 -0.00419 1.61275 A15 2.48831 0.00673 0.00000 0.01182 0.01184 2.50014 A16 1.26921 -0.00487 0.00000 -0.00798 -0.00798 1.26124 A17 2.55088 -0.00637 0.00000 -0.01102 -0.01106 2.53982 A18 1.22043 0.01160 0.00000 0.01971 0.01973 1.24016 A19 1.23853 -0.00024 0.00000 -0.00022 -0.00020 1.23832 A20 2.45805 0.01136 0.00000 0.01955 0.01959 2.47764 D1 1.54512 0.00112 0.00000 0.00440 0.00442 1.54954 D2 -1.51770 -0.00073 0.00000 -0.00472 -0.00481 -1.52251 D3 1.49755 0.00260 0.00000 0.00940 0.00928 1.50683 D4 -1.53932 -0.00078 0.00000 -0.00419 -0.00425 -1.54358 D5 1.49890 -0.00016 0.00000 0.00188 0.00192 1.50082 D6 1.51923 0.00065 0.00000 0.00354 0.00358 1.52281 D7 -1.44117 -0.00279 0.00000 -0.01014 -0.01006 -1.45122 D8 -1.57978 0.00035 0.00000 0.00167 0.00173 -1.57805 D9 1.58821 -0.00049 0.00000 -0.00234 -0.00238 1.58583 D10 1.53486 -0.00112 0.00000 -0.00137 -0.00127 1.53360 D11 1.55618 0.00058 0.00000 0.00130 0.00124 1.55742 D12 -1.62232 0.00099 0.00000 0.00490 0.00493 -1.61739 D13 1.58413 -0.00036 0.00000 -0.00167 -0.00152 1.58261 D14 -1.54087 -0.00159 0.00000 -0.00396 -0.00389 -1.54477 D15 3.01660 0.00057 0.00000 0.00660 0.00673 3.02333 D16 0.02168 -0.00195 0.00000 -0.00586 -0.00570 0.01598 D17 0.09816 -0.00201 0.00000 -0.00595 -0.00580 0.09235 D18 -3.07733 -0.00225 0.00000 -0.00773 -0.00756 -3.08488 D19 3.12753 0.00029 0.00000 0.00185 0.00188 3.12941 D20 3.07419 -0.00034 0.00000 0.00282 0.00299 3.07717 D21 -1.64427 -0.00041 0.00000 0.00171 0.00180 -1.64246 D22 -1.56245 -0.00159 0.00000 -0.00419 -0.00418 -1.56663 D23 1.63903 -0.00042 0.00000 -0.00199 -0.00191 1.63712 D24 1.62173 -0.00189 0.00000 -0.00606 -0.00603 1.61569 D25 -1.61478 0.00187 0.00000 0.00581 0.00577 -1.60901 D26 -1.66813 0.00125 0.00000 0.00678 0.00688 -1.66125 D27 -3.09900 -0.00030 0.00000 -0.00187 -0.00186 -3.10086 D28 3.02937 0.00230 0.00000 0.00779 0.00768 3.03705 D29 2.97603 0.00167 0.00000 0.00877 0.00879 2.98482 D30 -0.05334 -0.00063 0.00000 0.00098 0.00111 -0.05223 Item Value Threshold Converged? Maximum Force 0.089030 0.000450 NO RMS Force 0.026462 0.000300 NO Maximum Displacement 0.121583 0.001800 NO RMS Displacement 0.040431 0.001200 NO Predicted change in Energy=-4.681630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.382871 -0.425538 0.059506 2 9 0 -0.498753 -0.649868 -1.776730 3 9 0 1.373583 -1.182369 -0.023905 4 9 0 -0.212339 -0.288755 1.899604 5 9 0 -0.596363 -2.320722 0.214552 6 9 0 -1.353845 1.228001 -0.069752 7 9 0 -2.260342 -0.791483 0.217051 8 9 0 0.857323 1.006954 -0.242946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.853514 0.000000 3 F 1.914388 2.619465 0.000000 4 F 1.853039 3.705114 2.648318 0.000000 5 F 1.913463 2.601247 2.287662 2.667540 0.000000 6 F 1.921897 2.677937 3.640172 2.735315 3.639786 7 F 1.919279 2.664285 3.662822 2.697783 2.259957 8 F 1.918748 2.633723 2.260009 2.722786 3.660046 6 7 8 6 F 0.000000 7 F 2.232108 0.000000 8 F 2.228928 3.628472 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000603 -0.000074 0.015498 2 9 0 0.036452 -0.023272 -1.837501 3 9 0 1.255546 -1.444553 -0.005736 4 9 0 -0.026873 -0.079570 1.866645 5 9 0 -1.024822 -1.613864 -0.073925 6 9 0 -0.142281 1.916532 0.000042 7 9 0 -1.856365 0.487158 -0.033307 8 9 0 1.761892 0.758003 -0.007483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6571666 1.6555000 1.4470932 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 449.1212414455 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 768 LenP2D= 3954. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4262545. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.932789305 A.U. after 19 cycles Convg = 0.7874D-08 -V/T = 2.0144 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 768 LenP2D= 3954. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.002940831 0.003069884 -0.012286452 2 9 -0.004484524 -0.003302488 -0.043158018 3 9 0.028457795 -0.015310659 0.002088228 4 9 0.002887645 0.005768833 0.043381200 5 9 -0.000411774 -0.032478836 0.005211852 6 9 -0.017092059 0.029041630 0.000942748 7 9 -0.031236533 -0.009458537 0.005726077 8 9 0.024820281 0.022670173 -0.001905636 ------------------------------------------------------------------- Cartesian Forces: Max 0.043381200 RMS 0.019879920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043769826 RMS 0.012815567 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.36D-02 DEPred=-4.68D-02 R= 9.31D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0389D-01 Trust test= 9.31D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01228 0.01458 0.01628 0.06873 0.06986 Eigenvalues --- 0.11092 0.11445 0.24349 0.24651 0.24843 Eigenvalues --- 0.24939 0.26843 0.26947 0.26947 0.26947 Eigenvalues --- 0.30235 0.33616 0.36002 RFO step: Lambda=-3.79703736D-03 EMin= 1.22815240D-02 Quartic linear search produced a step of 1.40385. Iteration 1 RMS(Cart)= 0.06235211 RMS(Int)= 0.00306873 Iteration 2 RMS(Cart)= 0.00142528 RMS(Int)= 0.00174096 Iteration 3 RMS(Cart)= 0.00001968 RMS(Int)= 0.00174090 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00174090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50263 0.04344 0.16850 -0.00262 0.16588 3.66851 R2 3.61767 0.03207 0.14429 0.01161 0.15590 3.77357 R3 3.50174 0.04377 0.16724 0.00206 0.16929 3.67103 R4 3.61592 0.03264 0.14183 0.02118 0.16301 3.77893 R5 3.63186 0.03356 0.16421 -0.01264 0.15156 3.78342 R6 3.62691 0.03283 0.15726 -0.00603 0.15123 3.77814 R7 3.62591 0.03327 0.15585 0.00046 0.15631 3.78222 A1 1.53714 0.00088 0.00633 0.04133 0.04850 1.58564 A2 1.52420 0.00061 0.00455 0.03711 0.04307 1.56728 A3 1.57671 -0.00048 -0.00258 0.00389 0.00001 1.57672 A4 1.56788 -0.00015 -0.00128 0.01458 0.01276 1.58065 A5 1.54540 0.00001 0.00180 0.01958 0.02202 1.56742 A6 1.55881 0.00064 0.00307 -0.00986 -0.00733 1.55148 A7 1.28110 -0.00432 -0.02218 -0.00041 -0.02276 1.25834 A8 2.49933 0.00264 0.00606 0.01621 0.01997 2.51930 A9 2.54226 -0.00486 -0.03330 0.01875 -0.01620 2.52607 A10 1.26112 -0.00044 0.00629 -0.01604 -0.01041 1.25071 A11 1.57371 0.00110 0.00462 -0.00735 -0.00389 1.56983 A12 1.62059 -0.00162 -0.00956 -0.04208 -0.05017 1.57041 A13 1.59338 -0.00053 -0.00416 -0.02744 -0.03068 1.56271 A14 1.61275 -0.00098 -0.00588 -0.03157 -0.03688 1.57587 A15 2.50014 0.00174 0.01662 -0.00955 0.00517 2.50532 A16 1.26124 -0.00055 -0.01120 0.01863 0.00712 1.26835 A17 2.53982 -0.00473 -0.01553 -0.01336 -0.03099 2.50883 A18 1.24016 0.00227 0.02770 -0.03027 -0.00318 1.23698 A19 1.23832 0.00307 -0.00029 0.03163 0.03071 1.26903 A20 2.47764 0.00535 0.02750 0.00302 0.02836 2.50600 D1 1.54954 0.00091 0.00620 0.03215 0.03799 1.58753 D2 -1.52251 -0.00067 -0.00675 -0.07329 -0.08202 -1.60452 D3 1.50683 0.00181 0.01303 0.09295 0.10361 1.61045 D4 -1.54358 -0.00093 -0.00597 -0.03741 -0.04398 -1.58755 D5 1.50082 0.00022 0.00270 0.06816 0.07207 1.57289 D6 1.52281 0.00068 0.00503 0.03453 0.04123 1.56404 D7 -1.45122 -0.00204 -0.01412 -0.09742 -0.10903 -1.56025 D8 -1.57805 0.00047 0.00243 0.00073 0.00440 -1.57365 D9 1.58583 -0.00061 -0.00334 -0.00362 -0.00778 1.57805 D10 1.53360 -0.00062 -0.00178 0.04852 0.04922 1.58282 D11 1.55742 0.00031 0.00174 -0.00811 -0.00661 1.55081 D12 -1.61739 0.00080 0.00692 0.07109 0.08027 -1.53712 D13 1.58261 0.00017 -0.00214 -0.05692 -0.05671 1.52589 D14 -1.54477 -0.00097 -0.00547 0.00104 -0.00400 -1.54877 D15 3.02333 0.00088 0.00945 0.14146 0.15409 -3.10577 D16 0.01598 -0.00113 -0.00800 -0.05842 -0.06239 -0.04641 D17 0.09235 -0.00111 -0.00815 -0.06001 -0.06505 0.02730 D18 -3.08488 -0.00134 -0.01061 -0.09222 -0.09921 3.09909 D19 3.12941 0.00032 0.00263 0.03379 0.03619 -3.11758 D20 3.07717 0.00030 0.00419 0.08593 0.09320 -3.11281 D21 -1.64246 0.00008 0.00253 0.07036 0.07382 -1.56865 D22 -1.56663 -0.00131 -0.00587 -0.00150 -0.00567 -1.57230 D23 1.63712 -0.00014 -0.00268 -0.06105 -0.06105 1.57607 D24 1.61569 -0.00151 -0.00847 -0.03530 -0.04250 1.57320 D25 -1.60901 0.00129 0.00810 0.03276 0.04020 -1.56882 D26 -1.66125 0.00127 0.00966 0.08490 0.09720 -1.56405 D27 -3.10086 -0.00021 -0.00261 -0.03380 -0.03682 -3.13769 D28 3.03705 0.00143 0.01078 0.09381 0.10125 3.13830 D29 2.98482 0.00141 0.01234 0.14594 0.15825 -3.14012 D30 -0.05223 -0.00002 0.00156 0.05214 0.05700 0.00477 Item Value Threshold Converged? Maximum Force 0.043770 0.000450 NO RMS Force 0.012816 0.000300 NO Maximum Displacement 0.226885 0.001800 NO RMS Displacement 0.062410 0.001200 NO Predicted change in Energy=-1.068788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383724 -0.429479 0.028649 2 9 0 -0.535034 -0.625443 -1.896792 3 9 0 1.444912 -1.231109 -0.003579 4 9 0 -0.226893 -0.242665 1.955901 5 9 0 -0.576458 -2.408838 0.238154 6 9 0 -1.408537 1.288480 -0.053711 7 9 0 -2.333196 -0.818769 0.241323 8 9 0 0.945323 1.044042 -0.232566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.941294 0.000000 3 F 1.996888 2.805579 0.000000 4 F 1.942626 3.883905 2.758898 0.000000 5 F 1.999725 2.782124 2.351897 2.786603 0.000000 6 F 2.002101 2.796973 3.806969 2.789127 3.801014 7 F 1.999304 2.800410 3.808425 2.776362 2.369485 8 F 2.001465 2.783575 2.340584 2.796264 3.802601 6 7 8 6 F 0.000000 7 F 2.320030 0.000000 8 F 2.373267 3.800437 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000718 0.000294 0.003786 2 9 0 -0.010339 -0.017560 1.944967 3 9 0 1.991581 0.154379 -0.013101 4 9 0 0.019948 0.025166 -1.938585 5 9 0 0.467041 1.944692 0.031361 6 9 0 -1.531573 -1.287900 -0.028645 7 9 0 -1.716053 1.024751 -0.016264 8 9 0 0.775165 -1.845258 -0.002029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5232219 1.5097286 1.3302668 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 429.9942247828 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3875. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951142057 A.U. after 21 cycles Convg = 0.6970D-08 -V/T = 2.0157 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3875. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000746334 0.001764992 0.003285769 2 9 0.000043133 -0.000077343 -0.000003318 3 9 -0.001709583 -0.000326375 -0.000456077 4 9 -0.000172129 0.000336709 -0.000657141 5 9 -0.000956943 0.003224949 -0.001037719 6 9 0.005076122 -0.000125528 -0.000748309 7 9 0.002704861 -0.004017159 -0.000315394 8 9 -0.004239128 -0.000780244 -0.000067812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076122 RMS 0.002032660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006647649 RMS 0.001737933 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.84D-02 DEPred=-1.07D-02 R= 1.72D+00 SS= 1.41D+00 RLast= 5.97D-01 DXNew= 8.4853D-01 1.7917D+00 Trust test= 1.72D+00 RLast= 5.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01211 0.01479 0.01596 0.06825 0.07008 Eigenvalues --- 0.11086 0.11589 0.22970 0.24933 0.25001 Eigenvalues --- 0.25162 0.26066 0.26947 0.26947 0.26982 Eigenvalues --- 0.27241 0.31696 0.33626 RFO step: Lambda=-6.23983913D-04 EMin= 1.21122092D-02 Quartic linear search produced a step of -0.07174. Iteration 1 RMS(Cart)= 0.01153676 RMS(Int)= 0.00027790 Iteration 2 RMS(Cart)= 0.00015124 RMS(Int)= 0.00017938 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66851 0.00001 -0.01190 0.00965 -0.00225 3.66627 R2 3.77357 -0.00143 -0.01118 0.00374 -0.00744 3.76613 R3 3.67103 -0.00063 -0.01215 0.00804 -0.00410 3.66693 R4 3.77893 -0.00321 -0.01169 -0.00206 -0.01376 3.76517 R5 3.78342 -0.00268 -0.01087 -0.00059 -0.01146 3.77196 R6 3.77814 -0.00189 -0.01085 0.00204 -0.00881 3.76933 R7 3.78222 -0.00338 -0.01121 -0.00286 -0.01407 3.76815 A1 1.58564 0.00002 -0.00348 -0.00479 -0.00845 1.57719 A2 1.56728 -0.00003 -0.00309 -0.00570 -0.00880 1.55848 A3 1.57672 -0.00004 0.00000 -0.00516 -0.00507 1.57165 A4 1.58065 -0.00001 -0.00092 -0.00516 -0.00610 1.57455 A5 1.56742 -0.00005 -0.00158 -0.00534 -0.00678 1.56065 A6 1.55148 0.00004 0.00053 0.00697 0.00766 1.55914 A7 1.25834 0.00023 0.00163 -0.00033 0.00130 1.25964 A8 2.51930 -0.00261 -0.00143 -0.00841 -0.00984 2.50946 A9 2.52607 -0.00403 0.00116 -0.01577 -0.01462 2.51144 A10 1.25071 0.00267 0.00075 0.00963 0.01039 1.26110 A11 1.56983 0.00019 0.00028 0.00864 0.00892 1.57875 A12 1.57041 -0.00009 0.00360 0.00200 0.00548 1.57590 A13 1.56271 0.00002 0.00220 0.00468 0.00689 1.56960 A14 1.57587 -0.00005 0.00265 0.00380 0.00623 1.58209 A15 2.50532 0.00239 -0.00037 0.00916 0.00876 2.51408 A16 1.26835 -0.00426 -0.00051 -0.01576 -0.01628 1.25207 A17 2.50883 0.00290 0.00222 0.00908 0.01132 2.52014 A18 1.23698 0.00665 0.00023 0.02496 0.02519 1.26217 A19 1.26903 -0.00529 -0.00220 -0.01831 -0.02052 1.24851 A20 2.50600 0.00136 -0.00203 0.00669 0.00464 2.51064 D1 1.58753 0.00003 -0.00273 -0.00319 -0.00606 1.58147 D2 -1.60452 0.00016 0.00588 0.01587 0.02175 -1.58278 D3 1.61045 -0.00024 -0.00743 -0.01665 -0.02366 1.58678 D4 -1.58755 -0.00001 0.00315 0.00337 0.00680 -1.58075 D5 1.57289 -0.00008 -0.00517 -0.01649 -0.02190 1.55099 D6 1.56404 -0.00008 -0.00296 -0.00455 -0.00745 1.55659 D7 -1.56025 0.00017 0.00782 0.01707 0.02479 -1.53546 D8 -1.57365 -0.00002 -0.00032 0.00345 0.00315 -1.57050 D9 1.57805 0.00000 0.00056 -0.00364 -0.00296 1.57508 D10 1.58282 -0.00006 -0.00353 -0.01584 -0.01956 1.56326 D11 1.55081 -0.00001 0.00047 0.00453 0.00518 1.55600 D12 -1.53712 -0.00007 -0.00576 -0.01514 -0.02091 -1.55804 D13 1.52589 0.00039 0.00407 0.01983 0.02348 1.54937 D14 -1.54877 -0.00010 0.00029 -0.00620 -0.00618 -1.55495 D15 -3.10577 -0.00024 -0.01105 -0.03236 -0.04365 3.13377 D16 -0.04641 0.00016 0.00448 0.01210 0.01621 -0.03020 D17 0.02730 0.00018 0.00467 0.01371 0.01799 0.04529 D18 3.09909 0.00022 0.00712 0.02010 0.02682 3.12591 D19 -3.11758 0.00002 -0.00260 -0.00701 -0.00976 -3.12735 D20 -3.11281 -0.00005 -0.00669 -0.01920 -0.02636 -3.13917 D21 -1.56865 -0.00018 -0.00530 -0.01722 -0.02273 -1.59138 D22 -1.57230 -0.00023 0.00041 -0.00773 -0.00727 -1.57957 D23 1.57607 0.00028 0.00438 0.01991 0.02417 1.60024 D24 1.57320 -0.00017 0.00305 0.00027 0.00334 1.57653 D25 -1.56882 0.00011 -0.00288 -0.00081 -0.00358 -1.57240 D26 -1.56405 0.00005 -0.00697 -0.01300 -0.02018 -1.58422 D27 -3.13769 0.00006 0.00264 0.00800 0.01060 -3.12708 D28 3.13830 -0.00016 -0.00726 -0.02071 -0.02775 3.11055 D29 -3.14012 -0.00023 -0.01135 -0.03291 -0.04434 3.09872 D30 0.00477 -0.00006 -0.00409 -0.01220 -0.01659 -0.01182 Item Value Threshold Converged? Maximum Force 0.006648 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.045454 0.001800 NO RMS Displacement 0.011570 0.001200 NO Predicted change in Energy=-3.260442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383931 -0.427836 0.037478 2 9 0 -0.533492 -0.625478 -1.886729 3 9 0 1.437899 -1.234481 -0.008430 4 9 0 -0.227255 -0.239395 1.962395 5 9 0 -0.585231 -2.400615 0.231013 6 9 0 -1.384484 1.296555 -0.060155 7 9 0 -2.324876 -0.841341 0.238354 8 9 0 0.927764 1.048808 -0.236547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940105 0.000000 3 F 1.992950 2.790211 0.000000 4 F 1.940454 3.880542 2.765337 0.000000 5 F 1.992445 2.763805 2.347394 2.792258 0.000000 6 F 1.996036 2.784739 3.791393 2.790883 3.793765 7 F 1.994644 2.787765 3.791297 2.781127 2.336183 8 F 1.994019 2.767960 2.350677 2.798015 3.795562 6 7 8 6 F 0.000000 7 F 2.354579 0.000000 8 F 2.332163 3.791815 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000087 0.000060 0.001749 2 9 0 -0.007716 -0.001602 -1.938340 3 9 0 0.223612 1.980409 0.011889 4 9 0 0.014608 0.011240 1.942116 5 9 0 1.952987 0.393689 -0.030984 6 9 0 -1.352371 -1.467915 0.010148 7 9 0 0.987215 -1.733190 0.006743 8 9 0 -1.818845 0.817014 -0.011871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5258399 1.5194985 1.3381183 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.0026440958 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951336366 A.U. after 20 cycles Convg = 0.4949D-08 -V/T = 2.0157 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000685810 0.000731976 -0.001291612 2 9 -0.000115256 0.000053372 -0.000261502 3 9 -0.000414589 0.000565420 0.000249255 4 9 -0.000137339 0.000327217 0.000176764 5 9 0.001088100 -0.000122923 0.000012835 6 9 -0.001184444 -0.001822613 0.000670607 7 9 0.000457587 0.001536156 0.000120935 8 9 0.000991751 -0.001268605 0.000322719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822613 RMS 0.000793842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002701418 RMS 0.000725294 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.94D-04 DEPred=-3.26D-04 R= 5.96D-01 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7449D-01 Trust test= 5.96D-01 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.01479 0.01593 0.06762 0.06921 Eigenvalues --- 0.11199 0.11697 0.22029 0.24464 0.24963 Eigenvalues --- 0.25002 0.26914 0.26928 0.26947 0.27021 Eigenvalues --- 0.31415 0.33617 0.39272 RFO step: Lambda=-5.93777350D-05 EMin= 1.06185661D-02 Quartic linear search produced a step of -0.32042. Iteration 1 RMS(Cart)= 0.00492268 RMS(Int)= 0.00005676 Iteration 2 RMS(Cart)= 0.00003521 RMS(Int)= 0.00002822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66627 0.00026 0.00072 0.00027 0.00099 3.66726 R2 3.76613 -0.00061 0.00238 -0.00331 -0.00092 3.76521 R3 3.66693 0.00020 0.00132 -0.00047 0.00085 3.66778 R4 3.76517 0.00001 0.00441 -0.00378 0.00063 3.76580 R5 3.77196 -0.00101 0.00367 -0.00547 -0.00179 3.77017 R6 3.76933 -0.00075 0.00282 -0.00401 -0.00119 3.76814 R7 3.76815 -0.00033 0.00451 -0.00465 -0.00014 3.76801 A1 1.57719 0.00005 0.00271 0.00376 0.00650 1.58368 A2 1.55848 0.00000 0.00282 0.00309 0.00591 1.56439 A3 1.57165 0.00000 0.00162 0.00268 0.00429 1.57594 A4 1.57455 0.00001 0.00195 0.00286 0.00480 1.57935 A5 1.56065 0.00000 0.00217 0.00286 0.00501 1.56566 A6 1.55914 0.00009 -0.00245 -0.00207 -0.00455 1.55459 A7 1.25964 -0.00058 -0.00042 -0.00127 -0.00169 1.25795 A8 2.50946 0.00127 0.00315 0.00016 0.00327 2.51273 A9 2.51144 0.00128 0.00469 -0.00147 0.00318 2.51462 A10 1.26110 -0.00143 -0.00333 -0.00059 -0.00393 1.25717 A11 1.57875 0.00015 -0.00286 -0.00135 -0.00421 1.57454 A12 1.57590 -0.00019 -0.00176 -0.00480 -0.00654 1.56935 A13 1.56960 -0.00005 -0.00221 -0.00347 -0.00567 1.56392 A14 1.58209 -0.00008 -0.00199 -0.00358 -0.00555 1.57654 A15 2.51408 -0.00069 -0.00281 0.00116 -0.00168 2.51240 A16 1.25207 0.00186 0.00522 -0.00006 0.00515 1.25722 A17 2.52014 -0.00201 -0.00363 -0.00169 -0.00534 2.51480 A18 1.26217 -0.00255 -0.00807 0.00113 -0.00696 1.25521 A19 1.24851 0.00270 0.00658 0.00085 0.00742 1.25593 A20 2.51064 0.00015 -0.00149 0.00203 0.00050 2.51114 D1 1.58147 0.00006 0.00194 0.00298 0.00494 1.58641 D2 -1.58278 -0.00011 -0.00697 -0.01003 -0.01700 -1.59977 D3 1.58678 0.00013 0.00758 0.01027 0.01779 1.60458 D4 -1.58075 -0.00007 -0.00218 -0.00304 -0.00526 -1.58601 D5 1.55099 0.00002 0.00702 0.00892 0.01597 1.56697 D6 1.55659 0.00001 0.00239 0.00231 0.00470 1.56128 D7 -1.53546 -0.00012 -0.00794 -0.00940 -0.01732 -1.55278 D8 -1.57050 0.00001 -0.00101 -0.00190 -0.00291 -1.57341 D9 1.57508 -0.00003 0.00095 0.00186 0.00279 1.57787 D10 1.56326 0.00001 0.00627 0.00871 0.01501 1.57827 D11 1.55600 0.00004 -0.00166 -0.00176 -0.00345 1.55255 D12 -1.55804 0.00011 0.00670 0.01007 0.01678 -1.54126 D13 1.54937 0.00006 -0.00752 -0.00823 -0.01570 1.53367 D14 -1.55495 -0.00010 0.00198 0.00104 0.00305 -1.55189 D15 3.13377 0.00013 0.01398 0.01895 0.03297 -3.11644 D16 -0.03020 -0.00011 -0.00520 -0.00796 -0.01310 -0.04329 D17 0.04529 -0.00005 -0.00576 -0.00636 -0.01206 0.03323 D18 3.12591 -0.00012 -0.00859 -0.01217 -0.02071 3.10520 D19 -3.12735 0.00004 0.00313 0.00490 0.00804 -3.11930 D20 -3.13917 0.00008 0.00844 0.01176 0.02027 -3.11890 D21 -1.59138 0.00002 0.00728 0.00888 0.01619 -1.57518 D22 -1.57957 -0.00017 0.00233 0.00027 0.00260 -1.57697 D23 1.60024 0.00005 -0.00774 -0.00740 -0.01511 1.58512 D24 1.57653 -0.00017 -0.00107 -0.00394 -0.00501 1.57152 D25 -1.57240 0.00014 0.00115 0.00386 0.00499 -1.56741 D26 -1.58422 0.00018 0.00646 0.01072 0.01721 -1.56701 D27 -3.12708 0.00000 -0.00340 -0.00421 -0.00761 -3.13469 D28 3.11055 0.00009 0.00889 0.01126 0.02011 3.13065 D29 3.09872 0.00013 0.01421 0.01811 0.03233 3.13105 D30 -0.01182 0.00004 0.00532 0.00685 0.01222 0.00040 Item Value Threshold Converged? Maximum Force 0.002701 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.013469 0.001800 NO RMS Displacement 0.004924 0.001200 NO Predicted change in Energy=-2.770747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.384417 -0.428553 0.030937 2 9 0 -0.535392 -0.624560 -1.893857 3 9 0 1.438068 -1.233053 -0.004201 4 9 0 -0.228868 -0.238169 1.956207 5 9 0 -0.580754 -2.401176 0.234337 6 9 0 -1.390370 1.292213 -0.055050 7 9 0 -2.325151 -0.835009 0.241750 8 9 0 0.933277 1.044526 -0.232745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940630 0.000000 3 F 1.992462 2.799215 0.000000 4 F 1.940903 3.881527 2.758926 0.000000 5 F 1.992777 2.772658 2.344579 2.786980 0.000000 6 F 1.995087 2.790379 3.792046 2.781423 3.792143 7 F 1.994015 2.794341 3.792195 2.773082 2.344324 8 F 1.993943 2.775270 2.344017 2.790591 3.792534 6 7 8 6 F 0.000000 7 F 2.342430 0.000000 8 F 2.343557 3.791457 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000114 -0.000046 0.002347 2 9 0 0.006822 0.005554 1.942956 3 9 0 -1.852283 0.734069 -0.018828 4 9 0 -0.014272 -0.006381 -1.938495 5 9 0 -1.269077 -1.536411 0.024088 6 9 0 1.932272 0.495849 -0.016245 7 9 0 1.070401 -1.682258 -0.013682 8 9 0 0.126806 1.989849 0.006386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5227490 1.5225373 1.3386156 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.0275356033 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4263275. Defaulting to unpruned grid for atomic number 53. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -709.951473278 A.U. after 18 cycles Convg = 0.1554D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000269462 0.000715175 0.001902289 2 9 -0.000030584 -0.000002655 -0.000152062 3 9 -0.000186947 -0.000139173 -0.000307117 4 9 -0.000093293 0.000236041 -0.000054420 5 9 -0.000097391 0.000155629 -0.000524714 6 9 0.000477327 -0.000478084 -0.000228790 7 9 0.000375052 -0.000032977 -0.000335885 8 9 -0.000174701 -0.000453957 -0.000299301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902289 RMS 0.000493348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000643172 RMS 0.000146778 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.37D-04 DEPred=-2.77D-05 R= 4.94D+00 SS= 1.41D+00 RLast= 8.56D-02 DXNew= 1.4270D+00 2.5685D-01 Trust test= 4.94D+00 RLast= 8.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00960 0.01475 0.01590 0.06595 0.06921 Eigenvalues --- 0.11149 0.11645 0.21231 0.23418 0.24943 Eigenvalues --- 0.25008 0.26801 0.26922 0.26950 0.26976 Eigenvalues --- 0.30677 0.33596 0.41320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.11160358D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75862 0.24138 Iteration 1 RMS(Cart)= 0.00200817 RMS(Int)= 0.00000983 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66726 0.00015 -0.00024 0.00065 0.00041 3.66767 R2 3.76521 -0.00011 0.00022 -0.00101 -0.00079 3.76442 R3 3.66778 -0.00004 -0.00020 0.00007 -0.00013 3.66764 R4 3.76580 -0.00020 -0.00015 -0.00099 -0.00114 3.76466 R5 3.77017 -0.00064 0.00043 -0.00296 -0.00253 3.76764 R6 3.76814 -0.00039 0.00029 -0.00193 -0.00165 3.76649 R7 3.76801 -0.00041 0.00003 -0.00185 -0.00181 3.76619 A1 1.58368 -0.00001 -0.00157 -0.00066 -0.00222 1.58146 A2 1.56439 -0.00002 -0.00143 -0.00175 -0.00319 1.56120 A3 1.57594 -0.00004 -0.00103 -0.00141 -0.00244 1.57350 A4 1.57935 -0.00002 -0.00116 -0.00127 -0.00242 1.57693 A5 1.56566 -0.00004 -0.00121 -0.00170 -0.00292 1.56274 A6 1.55459 0.00007 0.00110 0.00202 0.00312 1.55771 A7 1.25795 -0.00007 0.00041 -0.00071 -0.00030 1.25765 A8 2.51273 -0.00003 -0.00079 0.00075 -0.00004 2.51269 A9 2.51462 -0.00018 -0.00077 0.00002 -0.00075 2.51387 A10 1.25717 -0.00001 0.00095 -0.00089 0.00006 1.25723 A11 1.57454 0.00013 0.00102 0.00329 0.00432 1.57886 A12 1.56935 -0.00007 0.00158 -0.00038 0.00119 1.57054 A13 1.56392 0.00002 0.00137 0.00086 0.00222 1.56614 A14 1.57654 -0.00003 0.00134 0.00100 0.00234 1.57889 A15 2.51240 0.00009 0.00041 0.00004 0.00044 2.51283 A16 1.25722 -0.00011 -0.00124 0.00069 -0.00056 1.25667 A17 2.51480 -0.00008 0.00129 -0.00171 -0.00042 2.51438 A18 1.25521 0.00021 0.00168 -0.00063 0.00106 1.25626 A19 1.25593 -0.00002 -0.00179 0.00160 -0.00019 1.25574 A20 2.51114 0.00019 -0.00012 0.00098 0.00085 2.51200 D1 1.58641 0.00000 -0.00119 -0.00011 -0.00130 1.58511 D2 -1.59977 0.00007 0.00410 0.00302 0.00714 -1.59264 D3 1.60458 -0.00005 -0.00429 -0.00287 -0.00716 1.59741 D4 -1.58601 -0.00001 0.00127 0.00013 0.00139 -1.58462 D5 1.56697 -0.00008 -0.00386 -0.00492 -0.00877 1.55819 D6 1.56128 -0.00001 -0.00113 -0.00142 -0.00257 1.55871 D7 -1.55278 0.00008 0.00418 0.00529 0.00945 -1.54333 D8 -1.57341 0.00003 0.00070 0.00108 0.00177 -1.57164 D9 1.57787 -0.00003 -0.00067 -0.00094 -0.00161 1.57626 D10 1.57827 -0.00009 -0.00362 -0.00448 -0.00812 1.57016 D11 1.55255 0.00004 0.00083 0.00105 0.00187 1.55442 D12 -1.54126 -0.00003 -0.00405 -0.00287 -0.00694 -1.54820 D13 1.53367 0.00017 0.00379 0.00462 0.00841 1.54209 D14 -1.55189 -0.00009 -0.00074 -0.00179 -0.00252 -1.55441 D15 -3.11644 -0.00015 -0.00796 -0.00794 -0.01591 -3.13236 D16 -0.04329 0.00004 0.00316 0.00145 0.00459 -0.03870 D17 0.03323 0.00008 0.00291 0.00516 0.00806 0.04129 D18 3.10520 0.00009 0.00500 0.00395 0.00893 3.11413 D19 -3.11930 -0.00002 -0.00194 -0.00107 -0.00300 -3.12230 D20 -3.11890 -0.00009 -0.00489 -0.00461 -0.00951 -3.12841 D21 -1.57518 -0.00012 -0.00391 -0.00507 -0.00898 -1.58416 D22 -1.57697 -0.00013 -0.00063 -0.00318 -0.00382 -1.58079 D23 1.58512 0.00017 0.00365 0.00695 0.01058 1.59570 D24 1.57152 -0.00009 0.00121 -0.00068 0.00052 1.57205 D25 -1.56741 0.00007 -0.00121 0.00072 -0.00049 -1.56789 D26 -1.56701 0.00000 -0.00416 -0.00282 -0.00699 -1.57400 D27 -3.13469 0.00004 0.00184 0.00250 0.00434 -3.13035 D28 3.13065 -0.00011 -0.00485 -0.00623 -0.01106 3.11959 D29 3.13105 -0.00017 -0.00780 -0.00977 -0.01757 3.11349 D30 0.00040 -0.00006 -0.00295 -0.00354 -0.00650 -0.00610 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.006485 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-1.156256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.384268 -0.428192 0.034238 2 9 0 -0.535424 -0.623853 -1.890795 3 9 0 1.437342 -1.233425 -0.005536 4 9 0 -0.229447 -0.235895 1.959307 5 9 0 -0.580862 -2.400862 0.230906 6 9 0 -1.389268 1.291352 -0.056197 7 9 0 -2.324272 -0.836250 0.240374 8 9 0 0.932594 1.043344 -0.234918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940846 0.000000 3 F 1.992046 2.795995 0.000000 4 F 1.940834 3.881677 2.762944 0.000000 5 F 1.992173 2.767930 2.343493 2.792480 0.000000 6 F 1.993749 2.786182 3.790355 2.782072 3.790567 7 F 1.993143 2.790515 3.790510 2.775508 2.342558 8 F 1.992984 2.770658 2.343302 2.793101 3.790790 6 7 8 6 F 0.000000 7 F 2.342836 0.000000 8 F 2.341899 3.790244 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000109 -0.000009 0.000285 2 9 0 -0.004323 0.000515 1.941125 3 9 0 0.292282 -1.970410 -0.019759 4 9 0 0.006814 -0.004959 -1.940532 5 9 0 1.964723 -0.329377 0.023975 6 9 0 -1.396292 1.423023 -0.008670 7 9 0 0.921070 1.767571 -0.010318 8 9 0 -1.784915 -0.886309 0.012503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5234763 1.5231555 1.3397410 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.1522587811 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4263275. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -709.951350567 A.U. after 15 cycles Convg = 0.9087D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000271444 0.000525217 0.000183597 2 9 -0.000064742 0.000026605 0.000043347 3 9 0.000014697 -0.000035012 0.000028143 4 9 -0.000102799 0.000130510 -0.000050055 5 9 0.000117515 -0.000042622 -0.000186633 6 9 0.000092492 -0.000359966 0.000051030 7 9 0.000217509 -0.000007377 -0.000016108 8 9 -0.000003227 -0.000237355 -0.000053319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525217 RMS 0.000173249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000359396 RMS 0.000086412 Search for a local minimum. Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= 1.23D-04 DEPred=-1.16D-05 R=-1.06D+01 Trust test=-1.06D+01 RLast= 4.29D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00854 0.01446 0.01588 0.05661 0.06919 Eigenvalues --- 0.11189 0.11585 0.17947 0.22859 0.24954 Eigenvalues --- 0.25011 0.26633 0.26922 0.26955 0.26966 Eigenvalues --- 0.31014 0.33632 0.39957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.28417109D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54426 -0.40410 -0.14016 Iteration 1 RMS(Cart)= 0.00154433 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66767 -0.00004 0.00036 -0.00030 0.00006 3.66773 R2 3.76442 0.00003 -0.00056 0.00044 -0.00012 3.76430 R3 3.66764 -0.00004 0.00005 -0.00020 -0.00015 3.66750 R4 3.76466 0.00001 -0.00053 0.00015 -0.00039 3.76428 R5 3.76764 -0.00036 -0.00163 -0.00129 -0.00292 3.76472 R6 3.76649 -0.00021 -0.00106 -0.00069 -0.00175 3.76474 R7 3.76619 -0.00017 -0.00101 -0.00063 -0.00163 3.76456 A1 1.58146 0.00003 -0.00030 0.00151 0.00121 1.58267 A2 1.56120 -0.00001 -0.00091 -0.00053 -0.00143 1.55977 A3 1.57350 -0.00002 -0.00073 -0.00013 -0.00085 1.57264 A4 1.57693 -0.00002 -0.00064 0.00000 -0.00064 1.57629 A5 1.56274 0.00001 -0.00089 -0.00014 -0.00103 1.56171 A6 1.55771 0.00005 0.00106 0.00001 0.00107 1.55877 A7 1.25765 -0.00012 -0.00040 -0.00050 -0.00090 1.25674 A8 2.51269 0.00010 0.00044 0.00010 0.00052 2.51321 A9 2.51387 -0.00006 0.00004 -0.00089 -0.00086 2.51301 A10 1.25723 -0.00010 -0.00052 0.00003 -0.00048 1.25675 A11 1.57886 0.00006 0.00176 0.00130 0.00306 1.58192 A12 1.57054 -0.00007 -0.00027 -0.00129 -0.00156 1.56898 A13 1.56614 -0.00003 0.00041 -0.00104 -0.00062 1.56552 A14 1.57889 0.00000 0.00050 0.00030 0.00080 1.57969 A15 2.51283 0.00002 0.00000 0.00040 0.00039 2.51322 A16 1.25667 0.00006 0.00042 -0.00031 0.00010 1.25677 A17 2.51438 -0.00022 -0.00098 -0.00053 -0.00153 2.51285 A18 1.25626 -0.00004 -0.00040 0.00073 0.00032 1.25659 A19 1.25574 0.00020 0.00094 0.00011 0.00104 1.25678 A20 2.51200 0.00016 0.00054 0.00083 0.00136 2.51335 D1 1.58511 0.00004 -0.00002 0.00176 0.00175 1.58686 D2 -1.59264 -0.00004 0.00150 -0.00239 -0.00089 -1.59353 D3 1.59741 0.00002 -0.00141 0.00253 0.00113 1.59854 D4 -1.58462 -0.00004 0.00002 -0.00163 -0.00161 -1.58623 D5 1.55819 -0.00005 -0.00254 -0.00108 -0.00362 1.55457 D6 1.55871 0.00000 -0.00074 -0.00056 -0.00130 1.55742 D7 -1.54333 0.00000 0.00272 0.00107 0.00379 -1.53954 D8 -1.57164 0.00001 0.00056 0.00013 0.00069 -1.57095 D9 1.57626 -0.00002 -0.00049 -0.00009 -0.00057 1.57569 D10 1.57016 -0.00003 -0.00231 -0.00021 -0.00253 1.56763 D11 1.55442 0.00003 0.00054 -0.00042 0.00012 1.55454 D12 -1.54820 0.00001 -0.00142 0.00176 0.00035 -1.54785 D13 1.54209 0.00005 0.00238 -0.00138 0.00100 1.54309 D14 -1.55441 -0.00005 -0.00094 0.00009 -0.00086 -1.55527 D15 -3.13236 -0.00001 -0.00404 0.00131 -0.00273 -3.13508 D16 -0.03870 -0.00003 0.00066 -0.00309 -0.00243 -0.04113 D17 0.04129 0.00004 0.00270 0.00271 0.00540 0.04669 D18 3.11413 -0.00001 0.00196 -0.00240 -0.00044 3.11369 D19 -3.12230 0.00001 -0.00051 0.00154 0.00104 -3.12127 D20 -3.12841 0.00000 -0.00233 0.00142 -0.00092 -3.12932 D21 -1.58416 -0.00002 -0.00262 -0.00045 -0.00307 -1.58723 D22 -1.58079 -0.00008 -0.00171 -0.00171 -0.00342 -1.58421 D23 1.59570 0.00009 0.00364 0.00262 0.00625 1.60195 D24 1.57205 -0.00006 -0.00042 -0.00102 -0.00144 1.57061 D25 -1.56789 0.00007 0.00043 0.00145 0.00189 -1.56600 D26 -1.57400 0.00006 -0.00139 0.00133 -0.00006 -1.57406 D27 -3.13035 0.00002 0.00130 0.00069 0.00198 -3.12837 D28 3.11959 -0.00003 -0.00320 -0.00116 -0.00436 3.11523 D29 3.11349 -0.00004 -0.00503 -0.00128 -0.00631 3.10717 D30 -0.00610 -0.00001 -0.00183 -0.00012 -0.00195 -0.00805 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005798 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy=-2.642180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.384193 -0.427990 0.034917 2 9 0 -0.536777 -0.622703 -1.890134 3 9 0 1.437116 -1.233783 -0.004103 4 9 0 -0.231229 -0.233138 1.959798 5 9 0 -0.579916 -2.400910 0.227837 6 9 0 -1.388711 1.290047 -0.055531 7 9 0 -2.323092 -0.836815 0.240984 8 9 0 0.933195 1.041509 -0.236389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940880 0.000000 3 F 1.991982 2.797639 0.000000 4 F 1.940755 3.881636 2.764340 0.000000 5 F 1.991969 2.765806 2.341880 2.796517 0.000000 6 F 1.992206 2.783912 3.789150 2.778742 3.789143 7 F 1.992217 2.788983 3.789039 2.773921 2.342056 8 F 1.992121 2.768626 2.341975 2.793537 3.788834 6 7 8 6 F 0.000000 7 F 2.341907 0.000000 8 F 2.342163 3.789378 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000001 -0.000027 0.000150 2 9 0 0.000543 0.000378 -1.940730 3 9 0 1.955401 -0.379253 0.024262 4 9 0 -0.000198 -0.000194 1.940906 5 9 0 0.243744 -1.976900 -0.022161 6 9 0 -1.359416 1.456292 0.003747 7 9 0 -1.805151 -0.842796 0.010411 8 9 0 0.965083 1.742630 -0.017319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5239948 1.5238944 1.3407295 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.2658899918 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4263275. Defaulting to unpruned grid for atomic number 53. EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -709.951375441 A.U. after 18 cycles Convg = 0.3499D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000075691 0.000147927 -0.000170930 2 9 -0.000036444 0.000002795 0.000069857 3 9 0.000139740 -0.000136860 0.000141121 4 9 -0.000041593 0.000004240 -0.000006821 5 9 -0.000087169 -0.000188092 -0.000059486 6 9 0.000044288 0.000126893 0.000022397 7 9 -0.000084008 0.000010361 0.000070166 8 9 0.000140876 0.000032735 -0.000066305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188092 RMS 0.000096931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000189097 RMS 0.000048391 Search for a local minimum. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.49D-05 DEPred=-2.64D-06 R= 9.41D+00 SS= 1.41D+00 RLast= 1.63D-02 DXNew= 7.1352D-01 4.8805D-02 Trust test= 9.41D+00 RLast= 1.63D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00735 0.01228 0.01566 0.05354 0.06924 Eigenvalues --- 0.11257 0.11625 0.20151 0.22507 0.24972 Eigenvalues --- 0.25013 0.26534 0.26930 0.26955 0.26996 Eigenvalues --- 0.31486 0.33675 0.43024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.39269442D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25583 -0.37240 0.09593 0.02064 Iteration 1 RMS(Cart)= 0.00101486 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66773 -0.00007 -0.00005 0.00012 0.00007 3.66780 R2 3.76430 0.00018 0.00008 0.00074 0.00082 3.76512 R3 3.66750 -0.00001 -0.00004 0.00021 0.00017 3.66766 R4 3.76428 0.00019 0.00002 0.00080 0.00082 3.76510 R5 3.76472 0.00009 -0.00041 0.00005 -0.00037 3.76436 R6 3.76474 0.00009 -0.00023 0.00022 -0.00002 3.76473 R7 3.76456 0.00013 -0.00020 0.00039 0.00019 3.76475 A1 1.58267 0.00003 0.00043 0.00107 0.00150 1.58417 A2 1.55977 -0.00002 -0.00012 -0.00090 -0.00102 1.55875 A3 1.57264 0.00000 -0.00002 -0.00012 -0.00014 1.57250 A4 1.57629 -0.00001 0.00002 0.00001 0.00003 1.57632 A5 1.56171 0.00001 -0.00003 -0.00051 -0.00054 1.56117 A6 1.55877 0.00001 0.00000 -0.00034 -0.00033 1.55844 A7 1.25674 -0.00002 -0.00016 -0.00018 -0.00034 1.25640 A8 2.51321 -0.00001 0.00007 0.00007 0.00014 2.51335 A9 2.51301 -0.00005 -0.00020 -0.00025 -0.00044 2.51257 A10 1.25675 0.00000 -0.00005 -0.00014 -0.00019 1.25656 A11 1.58192 0.00000 0.00037 0.00115 0.00152 1.58345 A12 1.56898 -0.00001 -0.00040 -0.00049 -0.00089 1.56809 A13 1.56552 -0.00003 -0.00030 -0.00058 -0.00089 1.56463 A14 1.57969 0.00003 0.00005 0.00071 0.00076 1.58045 A15 2.51322 0.00003 0.00008 0.00011 0.00020 2.51342 A16 1.25677 -0.00003 -0.00002 0.00000 -0.00001 1.25676 A17 2.51285 -0.00002 -0.00023 -0.00042 -0.00065 2.51220 A18 1.25659 0.00006 0.00010 0.00013 0.00024 1.25682 A19 1.25678 -0.00001 0.00014 0.00025 0.00039 1.25717 A20 2.51335 0.00005 0.00024 0.00038 0.00062 2.51397 D1 1.58686 0.00003 0.00050 0.00142 0.00192 1.58878 D2 -1.59353 -0.00005 -0.00071 -0.00166 -0.00237 -1.59590 D3 1.59854 0.00003 0.00076 0.00182 0.00258 1.60112 D4 -1.58623 -0.00003 -0.00047 -0.00130 -0.00176 -1.58799 D5 1.55457 -0.00003 -0.00023 -0.00170 -0.00193 1.55264 D6 1.55742 -0.00001 -0.00013 -0.00095 -0.00108 1.55634 D7 -1.53954 0.00001 0.00022 0.00222 0.00244 -1.53710 D8 -1.57095 0.00000 0.00003 0.00013 0.00016 -1.57079 D9 1.57569 0.00000 -0.00002 0.00004 0.00002 1.57571 D10 1.56763 -0.00001 -0.00001 -0.00070 -0.00071 1.56692 D11 1.55454 0.00001 -0.00012 -0.00073 -0.00085 1.55369 D12 -1.54785 0.00000 0.00055 0.00125 0.00180 -1.54605 D13 1.54309 -0.00003 -0.00040 -0.00137 -0.00177 1.54132 D14 -1.55527 0.00000 0.00001 0.00059 0.00060 -1.55467 D15 -3.13508 0.00002 0.00048 -0.00004 0.00044 -3.13465 D16 -0.04113 -0.00004 -0.00089 -0.00277 -0.00365 -0.04478 D17 0.04669 0.00004 0.00069 0.00351 0.00420 0.05089 D18 3.11369 -0.00003 -0.00073 -0.00169 -0.00242 3.11127 D19 -3.12127 0.00002 0.00045 0.00133 0.00178 -3.11949 D20 -3.12932 0.00002 0.00046 0.00060 0.00105 -3.12827 D21 -1.58723 0.00001 -0.00007 -0.00129 -0.00137 -1.58860 D22 -1.58421 -0.00001 -0.00048 -0.00140 -0.00189 -1.58610 D23 1.60195 0.00004 0.00068 0.00292 0.00360 1.60555 D24 1.57061 0.00000 -0.00033 -0.00033 -0.00065 1.56995 D25 -1.56600 0.00002 0.00044 0.00074 0.00118 -1.56482 D26 -1.57406 0.00002 0.00044 0.00001 0.00045 -1.57361 D27 -3.12837 0.00001 0.00016 0.00108 0.00124 -3.12713 D28 3.11523 -0.00002 -0.00024 -0.00218 -0.00242 3.11281 D29 3.10717 -0.00002 -0.00023 -0.00292 -0.00315 3.10403 D30 -0.00805 0.00000 0.00001 -0.00074 -0.00073 -0.00879 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004158 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy=-7.442773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.384126 -0.427887 0.034938 2 9 0 -0.537650 -0.622288 -1.890108 3 9 0 1.437596 -1.233911 -0.002084 4 9 0 -0.232176 -0.232153 1.959900 5 9 0 -0.579616 -2.401486 0.225637 6 9 0 -1.388542 1.290009 -0.055024 7 9 0 -2.322828 -0.837116 0.241966 8 9 0 0.933736 1.041049 -0.237846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940918 0.000000 3 F 1.992415 2.800056 0.000000 4 F 1.940844 3.881762 2.764242 0.000000 5 F 1.992404 2.764721 2.341843 2.798997 0.000000 6 F 1.992011 2.783600 3.789462 2.777422 3.789494 7 F 1.992209 2.789041 3.789168 2.772743 2.342287 8 F 1.992221 2.767966 2.341987 2.794724 3.788944 6 7 8 6 F 0.000000 7 F 2.342168 0.000000 8 F 2.342729 3.789846 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000024 -0.000043 0.000173 2 9 0 -0.000252 0.001119 -1.940745 3 9 0 -1.955886 0.378885 0.027275 4 9 0 0.002031 -0.002162 1.941015 5 9 0 -0.244926 1.977121 -0.022613 6 9 0 1.359763 -1.455750 0.002531 7 9 0 1.804624 0.843766 0.011464 8 9 0 -0.965213 -1.742728 -0.019942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5238404 1.5236723 1.3405424 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.2380989126 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4263275. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -709.951376471 A.U. after 14 cycles Convg = 0.9850D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000004098 -0.000044301 -0.000156537 2 9 -0.000000806 0.000006104 0.000077928 3 9 0.000048413 -0.000077231 0.000167287 4 9 -0.000000917 -0.000035265 -0.000036448 5 9 -0.000100641 -0.000065211 -0.000060274 6 9 0.000060433 0.000152650 0.000007533 7 9 -0.000067398 0.000029595 0.000074900 8 9 0.000065014 0.000033659 -0.000074389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167287 RMS 0.000075941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100835 RMS 0.000036214 Search for a local minimum. Step number 8 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.03D-06 DEPred=-7.44D-07 R= 1.38D+00 SS= 1.41D+00 RLast= 1.13D-02 DXNew= 7.1352D-01 3.4020D-02 Trust test= 1.38D+00 RLast= 1.13D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00967 0.01557 0.06912 0.07210 Eigenvalues --- 0.11253 0.11878 0.19859 0.24544 0.24991 Eigenvalues --- 0.25355 0.26918 0.26938 0.26957 0.28261 Eigenvalues --- 0.31378 0.33635 0.44514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.06285979D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.50586 -2.07951 -0.72067 0.21935 0.07497 Iteration 1 RMS(Cart)= 0.00490425 RMS(Int)= 0.00002926 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00001795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66780 -0.00008 0.00001 -0.00006 -0.00005 3.66775 R2 3.76512 0.00007 0.00230 0.00047 0.00276 3.76788 R3 3.66766 -0.00004 0.00033 -0.00001 0.00032 3.66799 R4 3.76510 0.00007 0.00219 0.00054 0.00272 3.76782 R5 3.76436 0.00010 -0.00129 -0.00010 -0.00138 3.76297 R6 3.76473 0.00007 -0.00021 0.00001 -0.00020 3.76453 R7 3.76475 0.00008 0.00032 0.00022 0.00055 3.76530 A1 1.58417 0.00001 0.00445 0.00281 0.00726 1.59143 A2 1.55875 -0.00001 -0.00266 -0.00246 -0.00513 1.55362 A3 1.57250 0.00000 -0.00033 0.00012 -0.00021 1.57229 A4 1.57632 0.00001 0.00015 0.00090 0.00107 1.57739 A5 1.56117 -0.00001 -0.00132 -0.00192 -0.00326 1.55791 A6 1.55844 -0.00002 -0.00096 -0.00227 -0.00323 1.55521 A7 1.25640 0.00001 -0.00102 -0.00016 -0.00112 1.25529 A8 2.51335 -0.00004 0.00034 -0.00007 0.00024 2.51359 A9 2.51257 -0.00003 -0.00150 -0.00024 -0.00177 2.51080 A10 1.25656 0.00004 -0.00040 -0.00013 -0.00048 1.25608 A11 1.58345 -0.00001 0.00417 0.00273 0.00690 1.59035 A12 1.56809 0.00001 -0.00276 -0.00061 -0.00337 1.56472 A13 1.56463 -0.00002 -0.00271 -0.00127 -0.00401 1.56063 A14 1.58045 0.00002 0.00197 0.00199 0.00399 1.58445 A15 2.51342 0.00003 0.00066 0.00023 0.00087 2.51429 A16 1.25676 -0.00004 -0.00021 0.00015 -0.00003 1.25672 A17 2.51220 0.00004 -0.00175 -0.00060 -0.00239 2.50981 A18 1.25682 0.00007 0.00094 0.00014 0.00107 1.25790 A19 1.25717 -0.00008 0.00091 0.00020 0.00112 1.25828 A20 2.51397 -0.00001 0.00184 0.00034 0.00216 2.51613 D1 1.58878 0.00002 0.00556 0.00376 0.00934 1.59811 D2 -1.59590 -0.00003 -0.00714 -0.00494 -0.01209 -1.60798 D3 1.60112 0.00004 0.00771 0.00600 0.01370 1.61482 D4 -1.58799 -0.00002 -0.00511 -0.00358 -0.00871 -1.59670 D5 1.55264 -0.00001 -0.00500 -0.00404 -0.00905 1.54360 D6 1.55634 -0.00001 -0.00285 -0.00288 -0.00574 1.55060 D7 -1.53710 0.00003 0.00624 0.00679 0.01302 -1.52408 D8 -1.57079 0.00000 0.00039 0.00017 0.00056 -1.57023 D9 1.57571 0.00001 0.00007 0.00074 0.00082 1.57653 D10 1.56692 0.00000 -0.00159 -0.00112 -0.00272 1.56421 D11 1.55369 -0.00001 -0.00238 -0.00328 -0.00567 1.54801 D12 -1.54605 0.00001 0.00545 0.00471 0.01016 -1.53589 D13 1.54132 -0.00005 -0.00530 -0.00561 -0.01089 1.53043 D14 -1.55467 0.00002 0.00165 0.00304 0.00471 -1.54996 D15 -3.13465 0.00002 0.00214 0.00090 0.00304 -3.13161 D16 -0.04478 -0.00005 -0.01056 -0.00888 -0.01945 -0.06423 D17 0.05089 0.00004 0.01136 0.01037 0.02173 0.07261 D18 3.11127 -0.00004 -0.00733 -0.00583 -0.01314 3.09813 D19 -3.11949 0.00002 0.00519 0.00432 0.00953 -3.10996 D20 -3.12827 0.00002 0.00352 0.00246 0.00599 -3.12228 D21 -1.58860 0.00000 -0.00331 -0.00380 -0.00712 -1.59572 D22 -1.58610 0.00000 -0.00526 -0.00328 -0.00856 -1.59466 D23 1.60555 0.00002 0.00971 0.00733 0.01702 1.62257 D24 1.56995 0.00002 -0.00203 -0.00023 -0.00226 1.56770 D25 -1.56482 0.00000 0.00354 0.00128 0.00482 -1.56000 D26 -1.57361 0.00000 0.00187 -0.00058 0.00128 -1.57232 D27 -3.12713 0.00001 0.00324 0.00305 0.00630 -3.12083 D28 3.11281 -0.00002 -0.00617 -0.00605 -0.01220 3.10061 D29 3.10403 -0.00002 -0.00784 -0.00791 -0.01574 3.08829 D30 -0.00879 0.00000 -0.00166 -0.00186 -0.00354 -0.01233 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.020799 0.001800 NO RMS Displacement 0.004912 0.001200 NO Predicted change in Energy=-3.408869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383940 -0.427560 0.034935 2 9 0 -0.540702 -0.620768 -1.889943 3 9 0 1.439407 -1.233952 0.008866 4 9 0 -0.235459 -0.228863 1.960035 5 9 0 -0.578791 -2.403708 0.214631 6 9 0 -1.387624 1.290035 -0.052727 7 9 0 -2.321683 -0.838135 0.247198 8 9 0 0.935185 1.039170 -0.245615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940891 0.000000 3 F 1.993877 2.811103 0.000000 4 F 1.941014 3.881893 2.760877 0.000000 5 F 1.993845 2.758543 2.341750 2.809673 0.000000 6 F 1.991280 2.782769 3.790305 2.772318 3.790703 7 F 1.992103 2.790433 3.789363 2.767193 2.343022 8 F 1.992510 2.763594 2.342239 2.800572 3.789111 6 7 8 6 F 0.000000 7 F 2.343401 0.000000 8 F 2.344266 3.791349 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000073 -0.000271 0.000199 2 9 0 0.000692 0.005770 -1.940682 3 9 0 -1.977277 0.253728 0.041351 4 9 0 0.008671 -0.009194 1.941173 5 9 0 -0.372976 1.958188 -0.028094 6 9 0 1.449459 -1.365574 -0.000503 7 9 0 1.745806 0.958948 0.017006 8 9 0 -0.853944 -1.800271 -0.031425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5233266 1.5231127 1.3400299 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.1605297600 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951376094 A.U. after 18 cycles Convg = 0.1893D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000232819 -0.000719378 -0.000056327 2 9 0.000135076 0.000036033 0.000025438 3 9 -0.000198683 0.000258989 0.000248501 4 9 0.000172094 -0.000141852 -0.000084174 5 9 -0.000011262 0.000325440 -0.000097146 6 9 -0.000066289 0.000155589 -0.000021314 7 9 -0.000017137 0.000000268 0.000101181 8 9 -0.000246618 0.000084910 -0.000116158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719378 RMS 0.000209840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000330200 RMS 0.000097396 Search for a local minimum. Step number 9 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= 3.77D-07 DEPred=-3.41D-06 R=-1.11D-01 Trust test=-1.11D-01 RLast= 5.78D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00960 0.01554 0.06908 0.07853 Eigenvalues --- 0.11350 0.12727 0.19709 0.24814 0.25017 Eigenvalues --- 0.25492 0.26842 0.26934 0.26959 0.29074 Eigenvalues --- 0.33581 0.37893 0.52651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.10206874D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43727 0.37459 0.00000 -0.97442 0.16255 Iteration 1 RMS(Cart)= 0.00883580 RMS(Int)= 0.00010547 Iteration 2 RMS(Cart)= 0.00005764 RMS(Int)= 0.00007607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007607 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66775 -0.00004 0.00002 -0.00068 -0.00066 3.66709 R2 3.76788 -0.00029 0.00190 0.00193 0.00384 3.77172 R3 3.66799 -0.00008 0.00018 -0.00031 -0.00013 3.66786 R4 3.76782 -0.00033 0.00173 0.00192 0.00365 3.77147 R5 3.76297 0.00017 -0.00286 -0.00028 -0.00314 3.75983 R6 3.76453 0.00003 -0.00125 0.00017 -0.00109 3.76344 R7 3.76530 -0.00008 -0.00064 0.00066 0.00002 3.76532 A1 1.59143 -0.00004 0.00574 0.00692 0.01264 1.60407 A2 1.55362 0.00003 -0.00371 -0.00575 -0.00949 1.54413 A3 1.57229 0.00001 -0.00050 0.00009 -0.00039 1.57190 A4 1.57739 0.00009 0.00036 0.00180 0.00226 1.57965 A5 1.55791 -0.00009 -0.00223 -0.00421 -0.00654 1.55137 A6 1.55521 -0.00011 -0.00132 -0.00488 -0.00618 1.54902 A7 1.25529 0.00012 -0.00145 -0.00029 -0.00149 1.25379 A8 2.51359 -0.00011 0.00065 -0.00035 0.00017 2.51376 A9 2.51080 0.00008 -0.00171 -0.00128 -0.00317 2.50763 A10 1.25608 0.00009 -0.00077 -0.00001 -0.00059 1.25549 A11 1.59035 -0.00003 0.00604 0.00657 0.01264 1.60299 A12 1.56472 0.00007 -0.00366 -0.00186 -0.00553 1.55919 A13 1.56063 0.00005 -0.00334 -0.00333 -0.00676 1.55387 A14 1.58445 -0.00001 0.00263 0.00466 0.00742 1.59187 A15 2.51429 -0.00001 0.00078 0.00063 0.00131 2.51560 A16 1.25672 -0.00003 0.00015 -0.00021 0.00002 1.25675 A17 2.50981 0.00020 -0.00274 -0.00133 -0.00429 2.50552 A18 1.25790 0.00002 0.00075 0.00107 0.00177 1.25967 A19 1.25828 -0.00020 0.00168 0.00015 0.00182 1.26010 A20 2.51613 -0.00017 0.00241 0.00118 0.00353 2.51966 D1 1.59811 -0.00005 0.00727 0.00916 0.01647 1.61459 D2 -1.60798 0.00005 -0.00909 -0.01189 -0.02100 -1.62898 D3 1.61482 0.00007 0.01017 0.01411 0.02424 1.63906 D4 -1.59670 0.00001 -0.00677 -0.00865 -0.01545 -1.61215 D5 1.54360 0.00007 -0.00704 -0.00969 -0.01679 1.52680 D6 1.55060 0.00000 -0.00402 -0.00663 -0.01071 1.53988 D7 -1.52408 0.00008 0.00921 0.01541 0.02455 -1.49954 D8 -1.57023 0.00002 0.00064 0.00048 0.00113 -1.56911 D9 1.57653 0.00004 0.00017 0.00146 0.00166 1.57819 D10 1.56421 0.00004 -0.00249 -0.00279 -0.00531 1.55889 D11 1.54801 -0.00010 -0.00338 -0.00729 -0.01071 1.53730 D12 -1.53589 0.00007 0.00731 0.01084 0.01818 -1.51771 D13 1.53043 -0.00012 -0.00675 -0.01275 -0.01945 1.51098 D14 -1.54996 0.00011 0.00226 0.00665 0.00894 -1.54101 D15 -3.13161 0.00002 0.00205 0.00219 0.00421 -3.12740 D16 -0.06423 -0.00007 -0.01419 -0.02075 -0.03495 -0.09918 D17 0.07261 0.00007 0.01598 0.02406 0.04000 0.11261 D18 3.09813 -0.00005 -0.00952 -0.01364 -0.02311 3.07502 D19 -3.10996 0.00003 0.00694 0.01010 0.01711 -3.09285 D20 -3.12228 0.00003 0.00427 0.00586 0.01014 -3.11215 D21 -1.59572 -0.00005 -0.00526 -0.00865 -0.01397 -1.60969 D22 -1.59466 0.00005 -0.00743 -0.00800 -0.01550 -1.61015 D23 1.62257 -0.00004 0.01372 0.01741 0.03105 1.65363 D24 1.56770 0.00006 -0.00277 -0.00089 -0.00366 1.56404 D25 -1.56000 -0.00008 0.00468 0.00346 0.00817 -1.55183 D26 -1.57232 -0.00008 0.00202 -0.00079 0.00119 -1.57113 D27 -3.12083 0.00002 0.00466 0.00711 0.01184 -3.10899 D28 3.10061 -0.00004 -0.00904 -0.01395 -0.02289 3.07773 D29 3.08829 -0.00004 -0.01171 -0.01820 -0.02986 3.05843 D30 -0.01233 0.00000 -0.00267 -0.00424 -0.00697 -0.01930 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.038215 0.001800 NO RMS Displacement 0.008861 0.001200 NO Predicted change in Energy=-5.197069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383648 -0.427075 0.035219 2 9 0 -0.545378 -0.618094 -1.889113 3 9 0 1.442020 -1.233636 0.028806 4 9 0 -0.240684 -0.223341 1.960142 5 9 0 -0.577669 -2.407007 0.194408 6 9 0 -1.385869 1.289631 -0.048749 7 9 0 -2.319334 -0.839716 0.256648 8 9 0 0.936956 1.035457 -0.259983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940541 0.000000 3 F 1.995907 2.829673 0.000000 4 F 1.940947 3.881421 2.753588 0.000000 5 F 1.995775 2.746327 2.341659 2.828387 0.000000 6 F 1.989617 2.780787 3.790757 2.763363 3.791760 7 F 1.991528 2.792906 3.788781 2.757280 2.343858 8 F 1.992520 2.754198 2.342492 2.810759 3.788287 6 7 8 6 F 0.000000 7 F 2.344939 0.000000 8 F 2.346218 3.792967 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000136 -0.000594 0.000416 2 9 0 0.001349 0.013159 -1.940076 3 9 0 -1.984378 0.204408 0.066753 4 9 0 0.020181 -0.020578 1.941153 5 9 0 -0.425836 1.948847 -0.039302 6 9 0 1.482221 -1.327680 -0.005665 7 9 0 1.718614 1.005092 0.026495 8 9 0 -0.811352 -1.819752 -0.051807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5230047 1.5226928 1.3398891 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.1208186925 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951421938 A.U. after 17 cycles Convg = 0.8243D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000695224 -0.001739291 -0.000060856 2 9 0.000265628 0.000035392 -0.000201894 3 9 -0.000554086 0.000561221 0.000442514 4 9 0.000421594 -0.000321143 0.000024997 5 9 -0.000031015 0.000788108 -0.000107901 6 9 -0.000216992 0.000422013 -0.000079675 7 9 -0.000113047 0.000072324 0.000165989 8 9 -0.000467307 0.000181375 -0.000183175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739291 RMS 0.000496642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000787423 RMS 0.000221577 Search for a local minimum. Step number 10 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -4.58D-05 DEPred=-5.20D-06 R= 8.82D+00 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.5676D-01 3.1530D-01 Trust test= 8.82D+00 RLast= 1.05D-01 DXMaxT set to 3.15D-01 ITU= 1 -1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00966 0.01551 0.06904 0.08176 Eigenvalues --- 0.11370 0.12917 0.20333 0.23773 0.24646 Eigenvalues --- 0.24986 0.26840 0.26933 0.26960 0.27852 Eigenvalues --- 0.33597 0.39620 0.82696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.79285481D-06. DidBck=F Rises=F RFO-DIIS coefs: -2.28156 3.92202 4.86770 -4.58350 -0.92466 Iteration 1 RMS(Cart)= 0.01650589 RMS(Int)= 0.00026242 Iteration 2 RMS(Cart)= 0.00016742 RMS(Int)= 0.00019678 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66709 0.00017 0.00260 -0.00265 -0.00005 3.66704 R2 3.77172 -0.00073 -0.00643 0.00137 -0.00506 3.76666 R3 3.66786 0.00002 0.00141 -0.00205 -0.00064 3.66722 R4 3.77147 -0.00079 -0.00605 0.00117 -0.00487 3.76660 R5 3.75983 0.00048 0.00471 -0.00119 0.00352 3.76335 R6 3.76344 0.00011 0.00173 -0.00065 0.00108 3.76452 R7 3.76532 -0.00015 -0.00018 -0.00009 -0.00027 3.76505 A1 1.60407 -0.00009 -0.02743 0.00392 -0.02355 1.58052 A2 1.54413 0.00007 0.02093 -0.00313 0.01773 1.56186 A3 1.57190 0.00003 -0.00042 0.00042 0.00004 1.57194 A4 1.57965 0.00018 -0.00718 0.00124 -0.00568 1.57397 A5 1.55137 -0.00017 0.01542 -0.00228 0.01289 1.56426 A6 1.54902 -0.00024 0.01738 -0.00258 0.01484 1.56387 A7 1.25379 0.00024 0.00149 0.00029 0.00238 1.25618 A8 2.51376 -0.00019 0.00086 -0.00078 -0.00025 2.51350 A9 2.50763 0.00021 0.00602 -0.00077 0.00479 2.51242 A10 1.25549 0.00019 0.00014 0.00030 0.00091 1.25640 A11 1.60299 -0.00008 -0.02586 0.00347 -0.02230 1.58069 A12 1.55919 0.00018 0.00963 -0.00145 0.00815 1.56733 A13 1.55387 0.00014 0.01416 -0.00237 0.01155 1.56542 A14 1.59187 -0.00003 -0.01686 0.00278 -0.01377 1.57810 A15 2.51560 -0.00005 -0.00229 0.00047 -0.00209 2.51350 A16 1.25675 -0.00002 -0.00007 -0.00036 -0.00021 1.25653 A17 2.50552 0.00042 0.00757 -0.00029 0.00666 2.51218 A18 1.25967 -0.00002 -0.00353 0.00101 -0.00262 1.25705 A19 1.26010 -0.00038 -0.00216 -0.00062 -0.00280 1.25730 A20 2.51966 -0.00040 -0.00553 0.00036 -0.00533 2.51433 D1 1.61459 -0.00012 -0.03589 0.00514 -0.03065 1.58393 D2 -1.62898 0.00012 0.04731 -0.00719 0.04006 -1.58892 D3 1.63906 0.00012 -0.05553 0.00824 -0.04737 1.59169 D4 -1.61215 0.00004 0.03393 -0.00486 0.02900 -1.58315 D5 1.52680 0.00016 0.03533 -0.00480 0.03036 1.55717 D6 1.53988 0.00001 0.02434 -0.00370 0.02049 1.56037 D7 -1.49954 0.00016 -0.05527 0.00836 -0.04711 -1.54665 D8 -1.56911 0.00003 -0.00184 -0.00005 -0.00186 -1.57097 D9 1.57819 0.00009 -0.00533 0.00118 -0.00408 1.57411 D10 1.55889 0.00009 0.00946 -0.00107 0.00830 1.56719 D11 1.53730 -0.00022 0.02693 -0.00384 0.02299 1.56029 D12 -1.51771 0.00014 -0.04290 0.00632 -0.03652 -1.55423 D13 1.51098 -0.00024 0.04806 -0.00751 0.04066 1.55163 D14 -1.54101 0.00024 -0.02382 0.00361 -0.02012 -1.56113 D15 -3.12740 0.00003 -0.01199 0.00238 -0.00970 -3.13710 D16 -0.09918 -0.00011 0.07987 -0.01194 0.06786 -0.03131 D17 0.11261 0.00012 -0.08920 0.01321 -0.07611 0.03650 D18 3.07502 -0.00009 0.05369 -0.00829 0.04551 3.12053 D19 -3.09285 0.00005 -0.03927 0.00604 -0.03307 -3.12592 D20 -3.11215 0.00005 -0.02448 0.00379 -0.02070 -3.13285 D21 -1.60969 -0.00011 0.03091 -0.00394 0.02682 -1.58287 D22 -1.61015 0.00013 0.03180 -0.00443 0.02721 -1.58295 D23 1.65363 -0.00012 -0.06539 0.00960 -0.05599 1.59764 D24 1.56404 0.00015 0.00563 -0.00077 0.00486 1.56890 D25 -1.55183 -0.00019 -0.01545 0.00243 -0.01296 -1.56479 D26 -1.57113 -0.00019 -0.00066 0.00018 -0.00058 -1.57171 D27 -3.10899 0.00002 -0.02618 0.00366 -0.02235 -3.13134 D28 3.07773 -0.00007 0.04993 -0.00717 0.04303 3.12076 D29 3.05843 -0.00007 0.06473 -0.00943 0.05541 3.11383 D30 -0.01930 0.00000 0.01479 -0.00225 0.01237 -0.00693 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.073894 0.001800 NO RMS Displacement 0.016516 0.001200 NO Predicted change in Energy=-4.076020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383906 -0.427727 0.034971 2 9 0 -0.538545 -0.622166 -1.889574 3 9 0 1.437923 -1.235101 -0.010297 4 9 0 -0.234134 -0.230895 1.959754 5 9 0 -0.578901 -2.401543 0.232103 6 9 0 -1.388079 1.289663 -0.055561 7 9 0 -2.322705 -0.837696 0.238550 8 9 0 0.934740 1.041684 -0.232568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940513 0.000000 3 F 1.993229 2.795316 0.000000 4 F 1.940609 3.881119 2.772239 0.000000 5 F 1.993196 2.769354 2.342418 2.795595 0.000000 6 F 1.991480 2.782159 3.789825 2.775821 3.789792 7 F 1.992099 2.785425 3.789746 2.773604 2.342330 8 F 1.992379 2.772118 2.342296 2.791416 3.789834 6 7 8 6 F 0.000000 7 F 2.342154 0.000000 8 F 2.342715 3.790115 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000191 -0.000094 0.000213 2 9 0 -0.001053 0.005263 -1.940292 3 9 0 -1.611508 1.172967 0.023555 4 9 0 0.004939 -0.008807 1.940796 5 9 0 0.616472 1.895266 -0.012632 6 9 0 0.613943 -1.894513 -0.003017 7 9 0 1.991901 -0.000617 0.005650 8 9 0 -1.613567 -1.169005 -0.015317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5238823 1.5237537 1.3401776 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.2229439888 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951556256 A.U. after 20 cycles Convg = 0.5888D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000174642 -0.000487607 -0.000104532 2 9 -0.000012017 -0.000003096 -0.000158312 3 9 -0.000024891 0.000068506 0.000164090 4 9 0.000097387 -0.000094853 0.000132012 5 9 0.000035539 0.000065795 -0.000001385 6 9 -0.000112679 0.000348743 -0.000040199 7 9 -0.000211889 -0.000025499 0.000064600 8 9 0.000053909 0.000128011 -0.000056274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487607 RMS 0.000156293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000359388 RMS 0.000073878 Search for a local minimum. Step number 11 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -1.34D-04 DEPred=-4.08D-05 R= 3.30D+00 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.3027D-01 6.0003D-01 Trust test= 3.30D+00 RLast= 2.00D-01 DXMaxT set to 5.30D-01 ITU= 1 1 -1 1 1 -1 1 1 1 1 0 Eigenvalues --- -0.11727 0.00001 0.00925 0.01556 0.06897 Eigenvalues --- 0.08554 0.11346 0.13793 0.18073 0.24652 Eigenvalues --- 0.25034 0.26420 0.26928 0.26949 0.26998 Eigenvalues --- 0.29235 0.33608 0.38337 Eigenvalue 2 is 7.86D-06 Eigenvector: D17 D16 D23 D29 D3 1 -0.37825 0.33506 -0.29551 0.27732 -0.23529 D7 D18 D28 D2 D13 1 -0.22973 0.22504 0.21482 0.20442 0.18799 Use linear search instead of GDIIS. RFO step: Lambda=-1.17270848D-01 EMin=-1.17270529D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.16D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.52D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08779584 RMS(Int)= 0.01100316 Iteration 2 RMS(Cart)= 0.01019003 RMS(Int)= 0.00248555 Iteration 3 RMS(Cart)= 0.00002206 RMS(Int)= 0.00248544 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00248544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66704 0.00016 0.00000 0.01865 0.01865 3.68569 R2 3.76666 -0.00005 0.00000 -0.24414 -0.24414 3.52252 R3 3.66722 0.00013 0.00000 -0.02168 -0.02168 3.64554 R4 3.76660 -0.00007 0.00000 -0.24927 -0.24927 3.51733 R5 3.76335 0.00036 0.00000 0.06624 0.06624 3.82959 R6 3.76452 0.00022 0.00000 -0.02219 -0.02219 3.74233 R7 3.76505 0.00014 0.00000 -0.08796 -0.08796 3.67709 A1 1.58052 0.00001 0.00000 -0.05514 -0.05509 1.52543 A2 1.56186 0.00000 0.00000 0.01983 0.02337 1.58524 A3 1.57194 0.00000 0.00000 0.02426 0.02353 1.59547 A4 1.57397 0.00001 0.00000 0.08891 0.08498 1.65895 A5 1.56426 -0.00001 0.00000 -0.07516 -0.06744 1.49682 A6 1.56387 -0.00006 0.00000 -0.12178 -0.12115 1.44271 A7 1.25618 0.00000 0.00000 0.07539 0.07524 1.33142 A8 2.51350 -0.00008 0.00000 -0.02909 -0.02923 2.48428 A9 2.51242 0.00003 0.00000 0.07677 0.07611 2.58853 A10 1.25640 0.00001 0.00000 0.04563 0.04511 1.30151 A11 1.58069 -0.00004 0.00000 -0.04261 -0.03971 1.54098 A12 1.56733 0.00005 0.00000 0.09906 0.09985 1.66718 A13 1.56542 0.00001 0.00000 0.07392 0.07877 1.64419 A14 1.57810 0.00002 0.00000 -0.01187 -0.00514 1.57296 A15 2.51350 0.00008 0.00000 -0.04631 -0.04604 2.46746 A16 1.25653 0.00003 0.00000 0.00206 0.00184 1.25837 A17 2.51218 0.00001 0.00000 0.12022 0.11934 2.63152 A18 1.25705 0.00005 0.00000 -0.04820 -0.04766 1.20939 A19 1.25730 -0.00010 0.00000 -0.07433 -0.07386 1.18344 A20 2.51433 -0.00005 0.00000 -0.12253 -0.12153 2.39281 D1 1.58393 0.00001 0.00000 -0.06544 -0.06337 1.52056 D2 -1.58892 -0.00001 0.00000 0.06119 0.06041 -1.52851 D3 1.59169 0.00003 0.00000 0.03092 0.03565 1.62733 D4 -1.58315 -0.00001 0.00000 0.03401 0.03908 -1.54407 D5 1.55717 0.00000 0.00000 0.06798 0.06768 1.62485 D6 1.56037 0.00000 0.00000 -0.00803 -0.00289 1.55748 D7 -1.54665 0.00001 0.00000 0.07433 0.07885 -1.46780 D8 -1.57097 0.00001 0.00000 0.00349 0.00710 -1.56386 D9 1.57411 0.00000 0.00000 0.05044 0.05367 1.62778 D10 1.56719 0.00000 0.00000 0.04921 0.05357 1.62076 D11 1.56029 -0.00005 0.00000 -0.11320 -0.11408 1.44621 D12 -1.55423 0.00002 0.00000 0.07007 0.06830 -1.48593 D13 1.55163 -0.00008 0.00000 -0.10782 -0.10588 1.44575 D14 -1.56113 0.00006 0.00000 0.12372 0.12384 -1.43729 D15 -3.13710 0.00001 0.00000 0.00678 0.00728 -3.12982 D16 -0.03131 -0.00003 0.00000 -0.03896 -0.03854 -0.06986 D17 0.03650 0.00003 0.00000 0.04032 0.03977 0.07627 D18 3.12053 -0.00003 0.00000 -0.02743 -0.02854 3.09199 D19 -3.12592 0.00002 0.00000 0.01642 0.01459 -3.11133 D20 -3.13285 0.00002 0.00000 0.01519 0.01449 -3.11835 D21 -1.58287 -0.00001 0.00000 -0.06329 -0.06102 -1.64389 D22 -1.58295 0.00004 0.00000 0.06886 0.06734 -1.51561 D23 1.59764 -0.00004 0.00000 -0.08341 -0.08407 1.51357 D24 1.56890 0.00005 0.00000 0.08039 0.07734 1.64624 D25 -1.56479 -0.00005 0.00000 -0.10730 -0.10925 -1.67404 D26 -1.57171 -0.00005 0.00000 -0.10853 -0.10935 -1.68106 D27 -3.13134 0.00000 0.00000 0.01153 0.01000 -3.12134 D28 3.12076 -0.00001 0.00000 -0.02389 -0.02518 3.09558 D29 3.11383 -0.00001 0.00000 -0.02512 -0.02528 3.08856 D30 -0.00693 0.00000 0.00000 -0.00123 -0.00010 -0.00702 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.330009 0.001800 NO RMS Displacement 0.090770 0.001200 NO Predicted change in Energy=-2.116619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383701 -0.470404 0.042387 2 9 0 -0.380274 -0.662525 -1.898506 3 9 0 1.342224 -1.174441 0.030176 4 9 0 -0.059501 -0.360996 1.940940 5 9 0 -0.652132 -2.300489 0.250072 6 9 0 -1.405040 1.275513 -0.081994 7 9 0 -2.329008 -0.781165 0.244923 8 9 0 0.793826 1.050725 -0.250619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.950382 0.000000 3 F 1.864037 2.636072 0.000000 4 F 1.929139 3.864604 2.505503 0.000000 5 F 1.861289 2.715367 2.300824 2.640432 0.000000 6 F 2.026532 2.847078 3.682706 2.929317 3.669459 7 F 1.980357 2.899298 3.698477 2.864206 2.262805 8 F 1.945831 2.651277 2.308885 2.743001 3.684036 6 7 8 6 F 0.000000 7 F 2.278270 0.000000 8 F 2.216750 3.654241 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.024815 0.009799 0.002200 2 9 0 -0.231977 -0.203217 1.923832 3 9 0 1.312162 -1.333897 0.111079 4 9 0 0.471395 -0.056171 -1.873379 5 9 0 1.610841 0.940430 0.290028 6 9 0 -1.959102 0.311719 -0.280194 7 9 0 -0.393296 1.945428 -0.016073 8 9 0 -0.956159 -1.661995 -0.168247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5865071 1.5723630 1.4107096 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 440.8589390832 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 766 LenP2D= 3930. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4262691. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.932653030 A.U. after 21 cycles Convg = 0.5908D-08 -V/T = 2.0149 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 766 LenP2D= 3930. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.040035721 0.075888236 -0.013305596 2 9 -0.006154584 -0.002756960 0.004199575 3 9 0.048103979 -0.023624995 -0.003861947 4 9 -0.008168591 0.004789841 0.006716295 5 9 -0.001511365 -0.057040812 0.002924532 6 9 -0.007408976 -0.000991520 0.002657422 7 9 -0.010207850 -0.005230711 0.001842863 8 9 0.025383109 0.008966921 -0.001173144 ------------------------------------------------------------------- Cartesian Forces: Max 0.075888236 RMS 0.024843119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056628683 RMS 0.011783168 Search for a local minimum. Step number 12 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 11 ITU= 0 1 1 -1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99628. Iteration 1 RMS(Cart)= 0.08653239 RMS(Int)= 0.00908752 Iteration 2 RMS(Cart)= 0.00788740 RMS(Int)= 0.00002488 Iteration 3 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68569 -0.00392 -0.01858 0.00000 -0.01858 3.66711 R2 3.52252 0.05349 0.24323 0.00000 0.24323 3.76575 R3 3.64554 0.00551 0.02159 0.00000 0.02159 3.66714 R4 3.51733 0.05663 0.24834 0.00000 0.24834 3.76567 R5 3.82959 0.00272 -0.06599 0.00000 -0.06599 3.76360 R6 3.74233 0.01104 0.02211 0.00000 0.02211 3.76444 R7 3.67709 0.02255 0.08764 0.00000 0.08764 3.76472 A1 1.52543 0.00207 0.05489 0.00000 0.05489 1.58032 A2 1.58524 -0.00344 -0.02329 0.00000 -0.02330 1.56194 A3 1.59547 0.00082 -0.02345 0.00000 -0.02344 1.57203 A4 1.65895 -0.00322 -0.08467 0.00000 -0.08465 1.57430 A5 1.49682 0.00309 0.06719 0.00000 0.06716 1.56398 A6 1.44271 0.00442 0.12070 0.00000 0.12070 1.56341 A7 1.33142 -0.00699 -0.07496 0.00000 -0.07496 1.25646 A8 2.48428 0.00754 0.02912 0.00000 0.02912 2.51340 A9 2.58853 -0.00472 -0.07583 0.00000 -0.07583 2.51270 A10 1.30151 -0.00850 -0.04494 0.00000 -0.04494 1.25657 A11 1.54098 0.00043 0.03957 0.00000 0.03955 1.58053 A12 1.66718 -0.00290 -0.09948 0.00000 -0.09948 1.56770 A13 1.64419 -0.00441 -0.07848 0.00000 -0.07849 1.56570 A14 1.57296 0.00058 0.00512 0.00000 0.00510 1.57805 A15 2.46746 -0.00055 0.04587 0.00000 0.04587 2.51333 A16 1.25837 0.00229 -0.00183 0.00000 -0.00183 1.25654 A17 2.63152 -0.01550 -0.11889 0.00000 -0.11889 2.51263 A18 1.20939 -0.00283 0.04749 0.00000 0.04749 1.25687 A19 1.18344 0.01604 0.07358 0.00000 0.07358 1.25702 A20 2.39281 0.01322 0.12107 0.00000 0.12107 2.51388 D1 1.52056 0.00279 0.06313 0.00000 0.06313 1.58369 D2 -1.52851 -0.00422 -0.06018 0.00000 -0.06018 -1.58870 D3 1.62733 -0.00213 -0.03552 0.00000 -0.03553 1.59180 D4 -1.54407 -0.00187 -0.03893 0.00000 -0.03895 -1.58302 D5 1.62485 -0.00454 -0.06743 0.00000 -0.06743 1.55742 D6 1.55748 -0.00237 0.00288 0.00000 0.00286 1.56034 D7 -1.46780 -0.00249 -0.07855 0.00000 -0.07857 -1.54637 D8 -1.56386 -0.00184 -0.00708 0.00000 -0.00709 -1.57095 D9 1.62778 -0.00195 -0.05347 0.00000 -0.05348 1.57430 D10 1.62076 -0.00169 -0.05337 0.00000 -0.05339 1.56737 D11 1.44621 0.00444 0.11365 0.00000 0.11366 1.55987 D12 -1.48593 -0.00338 -0.06804 0.00000 -0.06804 -1.55397 D13 1.44575 0.00188 0.10549 0.00000 0.10548 1.55123 D14 -1.43729 -0.00409 -0.12338 0.00000 -0.12338 -1.56067 D15 -3.12982 -0.00031 -0.00725 0.00000 -0.00725 -3.13707 D16 -0.06986 -0.00023 0.03840 0.00000 0.03840 -0.03146 D17 0.07627 -0.00062 -0.03962 0.00000 -0.03962 0.03665 D18 3.09199 0.00029 0.02844 0.00000 0.02844 3.12043 D19 -3.11133 -0.00008 -0.01454 0.00000 -0.01453 -3.12586 D20 -3.11835 0.00018 -0.01444 0.00000 -0.01444 -3.13279 D21 -1.64389 0.00307 0.06080 0.00000 0.06079 -1.58310 D22 -1.51561 -0.00211 -0.06709 0.00000 -0.06709 -1.58269 D23 1.51357 0.00347 0.08376 0.00000 0.08376 1.59733 D24 1.64624 -0.00158 -0.07705 0.00000 -0.07704 1.56920 D25 -1.67404 0.00401 0.10884 0.00000 0.10885 -1.56519 D26 -1.68106 0.00427 0.10894 0.00000 0.10895 -1.57212 D27 -3.12134 0.00053 -0.00996 0.00000 -0.00995 -3.13130 D28 3.09558 0.00054 0.02509 0.00000 0.02509 3.12067 D29 3.08856 0.00080 0.02518 0.00000 0.02518 3.11374 D30 -0.00702 0.00026 0.00010 0.00000 0.00009 -0.00693 Item Value Threshold Converged? Maximum Force 0.056629 0.000450 NO RMS Force 0.011783 0.000300 NO Maximum Displacement 0.328438 0.001800 NO RMS Displacement 0.090431 0.001200 NO Predicted change in Energy=-1.869323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383904 -0.427891 0.034994 2 9 0 -0.538120 -0.622105 -1.889644 3 9 0 1.437717 -1.234538 -0.010437 4 9 0 -0.233303 -0.231591 1.959724 5 9 0 -0.578822 -2.401238 0.231941 6 9 0 -1.388460 1.289438 -0.055335 7 9 0 -2.322640 -0.837863 0.238745 8 9 0 0.933926 1.042006 -0.232609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940550 0.000000 3 F 1.992748 2.794714 0.000000 4 F 1.940567 3.881115 2.771235 0.000000 5 F 1.992706 2.769132 2.342299 2.794993 0.000000 6 F 1.991610 2.782403 3.789425 2.776397 3.789344 7 F 1.992056 2.785876 3.789423 2.773925 2.342027 8 F 1.992206 2.771632 2.342182 2.791200 3.789477 6 7 8 6 F 0.000000 7 F 2.341919 0.000000 8 F 2.342247 3.789630 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000167 0.000030 0.000218 2 9 0 -0.001020 0.004599 -1.940326 3 9 0 -1.426470 1.391498 0.023096 4 9 0 0.003349 -0.007753 1.940766 5 9 0 0.881937 1.786809 -0.013617 6 9 0 0.336057 -1.962993 -0.002099 7 9 0 1.971179 -0.286418 0.005656 8 9 0 -1.764048 -0.925920 -0.014759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5240577 1.5239484 1.3404635 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.2560762457 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951351450 A.U. after 20 cycles Convg = 0.1554D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000095343 -0.000295396 -0.000152126 2 9 0.000030681 -0.000000983 -0.000058461 3 9 -0.000043730 0.000076346 0.000163250 4 9 0.000130207 -0.000088461 0.000061157 5 9 0.000034701 0.000050618 -0.000012194 6 9 -0.000124136 0.000199916 -0.000017602 7 9 -0.000118277 -0.000029540 0.000059164 8 9 -0.000004790 0.000087500 -0.000043187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295396 RMS 0.000106901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235792 RMS 0.000050267 Search for a local minimum. Step number 13 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 13 11 ITU= 0 0 1 1 -1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01066902 RMS(Int)= 0.00004859 Iteration 2 RMS(Cart)= 0.00004403 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66711 0.00006 0.00000 0.01180 0.01180 3.67891 R2 3.76575 -0.00007 0.00000 -0.01582 -0.01582 3.74993 R3 3.66714 0.00006 0.00000 0.01311 0.01311 3.68025 R4 3.76567 -0.00005 0.00000 -0.01160 -0.01160 3.75406 R5 3.76360 0.00024 0.00000 0.05000 0.05000 3.81360 R6 3.76444 0.00013 0.00000 0.02698 0.02698 3.79142 R7 3.76472 0.00007 0.00000 0.01425 0.01425 3.77897 A1 1.58032 -0.00001 0.00000 -0.00168 -0.00167 1.57865 A2 1.56194 0.00001 0.00000 0.00136 0.00136 1.56330 A3 1.57203 0.00001 0.00000 0.00146 0.00144 1.57346 A4 1.57430 0.00003 0.00000 0.00652 0.00650 1.58080 A5 1.56398 -0.00003 0.00000 -0.00551 -0.00547 1.55851 A6 1.56341 -0.00007 0.00000 -0.01484 -0.01483 1.54858 A7 1.25646 0.00000 0.00000 0.00013 0.00013 1.25659 A8 2.51340 -0.00002 0.00000 -0.00415 -0.00415 2.50925 A9 2.51270 0.00002 0.00000 0.00330 0.00329 2.51599 A10 1.25657 0.00002 0.00000 0.00514 0.00515 1.26171 A11 1.58053 -0.00002 0.00000 -0.00511 -0.00512 1.57541 A12 1.56770 0.00005 0.00000 0.01107 0.01105 1.57875 A13 1.56570 0.00004 0.00000 0.00767 0.00770 1.57339 A14 1.57805 0.00000 0.00000 -0.00097 -0.00091 1.57715 A15 2.51333 0.00002 0.00000 0.00401 0.00401 2.51734 A16 1.25654 0.00002 0.00000 0.00330 0.00330 1.25984 A17 2.51263 0.00002 0.00000 0.00516 0.00515 2.51778 A18 1.25687 0.00000 0.00000 0.00074 0.00073 1.25761 A19 1.25702 -0.00004 0.00000 -0.00921 -0.00921 1.24781 A20 2.51388 -0.00004 0.00000 -0.00847 -0.00847 2.50541 D1 1.58369 -0.00001 0.00000 -0.00221 -0.00220 1.58149 D2 -1.58870 0.00000 0.00000 0.00095 0.00097 -1.58772 D3 1.59180 0.00003 0.00000 0.00623 0.00626 1.59806 D4 -1.58302 0.00000 0.00000 0.00003 0.00006 -1.58296 D5 1.55742 0.00002 0.00000 0.00425 0.00425 1.56167 D6 1.56034 0.00000 0.00000 -0.00067 -0.00064 1.55970 D7 -1.54637 0.00003 0.00000 0.00547 0.00548 -1.54089 D8 -1.57095 0.00000 0.00000 0.00058 0.00059 -1.57036 D9 1.57430 0.00002 0.00000 0.00339 0.00342 1.57772 D10 1.56737 0.00002 0.00000 0.00362 0.00364 1.57101 D11 1.55987 -0.00007 0.00000 -0.01394 -0.01393 1.54594 D12 -1.55397 0.00005 0.00000 0.00990 0.00991 -1.54406 D13 1.55123 -0.00007 0.00000 -0.01479 -0.01478 1.53645 D14 -1.56067 0.00007 0.00000 0.01523 0.01523 -1.54545 D15 -3.13707 0.00002 0.00000 0.00330 0.00328 -3.13379 D16 -0.03146 -0.00003 0.00000 -0.00689 -0.00690 -0.03836 D17 0.03665 0.00003 0.00000 0.00544 0.00542 0.04208 D18 3.12043 -0.00003 0.00000 -0.00564 -0.00567 3.11476 D19 -3.12586 0.00002 0.00000 0.00336 0.00336 -3.12250 D20 -3.13279 0.00002 0.00000 0.00359 0.00358 -3.12921 D21 -1.58310 -0.00003 0.00000 -0.00660 -0.00663 -1.58973 D22 -1.58269 0.00004 0.00000 0.00789 0.00788 -1.57481 D23 1.59733 -0.00005 0.00000 -0.00979 -0.00980 1.58752 D24 1.56920 0.00004 0.00000 0.00914 0.00912 1.57831 D25 -1.56519 -0.00006 0.00000 -0.01187 -0.01187 -1.57706 D26 -1.57212 -0.00005 0.00000 -0.01164 -0.01165 -1.58377 D27 -3.13130 0.00001 0.00000 0.00125 0.00123 -3.13006 D28 3.12067 -0.00001 0.00000 -0.00207 -0.00207 3.11861 D29 3.11374 -0.00001 0.00000 -0.00185 -0.00185 3.11189 D30 -0.00693 0.00000 0.00000 0.00022 0.00022 -0.00671 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.039258 0.001800 NO RMS Displacement 0.010679 0.001200 NO Predicted change in Energy=-1.994290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383821 -0.433189 0.034908 2 9 0 -0.526470 -0.628166 -1.896838 3 9 0 1.431107 -1.234681 -0.002512 4 9 0 -0.214296 -0.246582 1.966023 5 9 0 -0.577185 -2.400400 0.232731 6 9 0 -1.395736 1.310213 -0.060910 7 9 0 -2.337610 -0.840389 0.240515 8 9 0 0.930406 1.049412 -0.236537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.946794 0.000000 3 F 1.984378 2.790777 0.000000 4 F 1.947503 3.894195 2.749332 0.000000 5 F 1.986565 2.771002 2.333983 2.788355 0.000000 6 F 2.018069 2.807769 3.804068 2.815647 3.811155 7 F 2.006334 2.809545 3.797072 2.799723 2.352189 8 F 1.999745 2.773690 2.350011 2.800216 3.793975 6 7 8 6 F 0.000000 7 F 2.367081 0.000000 8 F 2.347296 3.805109 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.003197 0.000542 0.000209 2 9 0 -0.025181 -0.001328 1.946795 3 9 0 1.213161 -1.572272 0.000752 4 9 0 0.046107 -0.021704 -1.946694 5 9 0 1.874637 0.665615 0.043029 6 9 0 -1.934400 0.563768 -0.032880 7 9 0 -0.057378 2.005871 -0.018824 8 9 0 -1.135774 -1.643139 0.006590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5166177 1.5108278 1.3313318 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 429.8076994737 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3877. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4262983. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951200735 A.U. after 22 cycles Convg = 0.4140D-08 -V/T = 2.0157 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3877. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.005295949 0.008914013 -0.000103546 2 9 -0.000273737 -0.000041829 0.002300297 3 9 0.002369258 0.000100325 -0.000386849 4 9 -0.001063071 0.000119924 -0.002460895 5 9 -0.001361004 -0.001395058 -0.000102764 6 9 0.002158115 -0.007014388 0.000832012 7 9 0.004259102 0.001422678 -0.000387409 8 9 -0.000792714 -0.002105665 0.000309154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008914013 RMS 0.002955865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007181282 RMS 0.001418769 Search for a local minimum. Step number 14 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 13 14 11 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.95193. Iteration 1 RMS(Cart)= 0.01036843 RMS(Int)= 0.00004424 Iteration 2 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67891 -0.00226 -0.01130 0.00000 -0.01130 3.66761 R2 3.74993 0.00213 0.01592 0.00000 0.01592 3.76585 R3 3.68025 -0.00252 -0.01240 0.00000 -0.01240 3.66785 R4 3.75406 0.00150 0.01193 0.00000 0.01193 3.76599 R5 3.81360 -0.00718 -0.04783 0.00000 -0.04783 3.76577 R6 3.79142 -0.00448 -0.02561 0.00000 -0.02561 3.76582 R7 3.77897 -0.00212 -0.01325 0.00000 -0.01325 3.76572 A1 1.57865 0.00016 0.00178 0.00000 0.00178 1.58043 A2 1.56330 -0.00023 -0.00137 0.00000 -0.00137 1.56193 A3 1.57346 0.00005 -0.00145 0.00000 -0.00145 1.57201 A4 1.58080 -0.00031 -0.00650 0.00000 -0.00650 1.57430 A5 1.55851 0.00034 0.00547 0.00000 0.00547 1.56398 A6 1.54858 0.00040 0.01455 0.00000 0.01455 1.56313 A7 1.25659 0.00171 -0.00039 0.00000 -0.00039 1.25620 A8 2.50925 0.00048 0.00405 0.00000 0.00405 2.51330 A9 2.51599 0.00121 -0.00340 0.00000 -0.00340 2.51259 A10 1.26171 -0.00143 -0.00506 0.00000 -0.00506 1.25665 A11 1.57541 0.00006 0.00503 0.00000 0.00503 1.58044 A12 1.57875 -0.00027 -0.01087 0.00000 -0.01087 1.56788 A13 1.57339 -0.00037 -0.00759 0.00000 -0.00759 1.56580 A14 1.57715 0.00019 0.00091 0.00000 0.00090 1.57805 A15 2.51734 -0.00219 -0.00366 0.00000 -0.00366 2.51369 A16 1.25984 -0.00050 -0.00315 0.00000 -0.00315 1.25669 A17 2.51778 0.00028 -0.00533 0.00000 -0.00533 2.51245 A18 1.25761 -0.00169 -0.00053 0.00000 -0.00053 1.25708 A19 1.24781 0.00191 0.00903 0.00000 0.00903 1.25684 A20 2.50541 0.00022 0.00850 0.00000 0.00850 2.51390 D1 1.58149 0.00023 0.00232 0.00000 0.00232 1.58381 D2 -1.58772 -0.00035 -0.00114 0.00000 -0.00114 -1.58886 D3 1.59806 -0.00010 -0.00607 0.00000 -0.00607 1.59199 D4 -1.58296 -0.00008 -0.00018 0.00000 -0.00018 -1.58314 D5 1.56167 -0.00031 -0.00429 0.00000 -0.00429 1.55738 D6 1.55970 -0.00015 0.00064 0.00000 0.00063 1.56034 D7 -1.54089 -0.00005 -0.00548 0.00000 -0.00548 -1.54637 D8 -1.57036 -0.00014 -0.00058 0.00000 -0.00058 -1.57094 D9 1.57772 -0.00009 -0.00343 0.00000 -0.00343 1.57429 D10 1.57101 -0.00007 -0.00364 0.00000 -0.00364 1.56737 D11 1.54594 0.00043 0.01366 0.00000 0.01366 1.55960 D12 -1.54406 -0.00030 -0.00968 0.00000 -0.00968 -1.55374 D13 1.53645 0.00012 0.01445 0.00000 0.01445 1.55090 D14 -1.54545 -0.00034 -0.01493 0.00000 -0.01493 -1.56038 D15 -3.13379 0.00004 -0.00315 0.00000 -0.00315 -3.13694 D16 -0.03836 -0.00006 0.00671 0.00000 0.00671 -0.03165 D17 0.04208 0.00003 -0.00530 0.00000 -0.00530 0.03677 D18 3.11476 -0.00004 0.00549 0.00000 0.00549 3.12026 D19 -3.12250 0.00000 -0.00326 0.00000 -0.00325 -3.12576 D20 -3.12921 0.00002 -0.00346 0.00000 -0.00346 -3.13267 D21 -1.58973 0.00035 0.00653 0.00000 0.00654 -1.58320 D22 -1.57481 -0.00018 -0.00775 0.00000 -0.00775 -1.58256 D23 1.58752 0.00037 0.00963 0.00000 0.00963 1.59715 D24 1.57831 -0.00016 -0.00896 0.00000 -0.00896 1.56935 D25 -1.57706 0.00034 0.01168 0.00000 0.01168 -1.56538 D26 -1.58377 0.00036 0.01148 0.00000 0.01148 -1.57229 D27 -3.13006 0.00002 -0.00121 0.00000 -0.00121 -3.13128 D28 3.11861 -0.00004 0.00205 0.00000 0.00205 3.12066 D29 3.11189 -0.00001 0.00185 0.00000 0.00185 3.11374 D30 -0.00671 0.00002 -0.00020 0.00000 -0.00020 -0.00691 Item Value Threshold Converged? Maximum Force 0.007181 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.037272 0.001800 NO RMS Displacement 0.010362 0.001200 NO Predicted change in Energy=-1.871373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383901 -0.427990 0.034967 2 9 0 -0.538131 -0.622253 -1.889933 3 9 0 1.437730 -1.234764 -0.010207 4 9 0 -0.233016 -0.231849 1.960068 5 9 0 -0.578460 -2.401544 0.231919 6 9 0 -1.388754 1.290489 -0.055509 7 9 0 -2.323329 -0.838183 0.238798 8 9 0 0.934256 1.042313 -0.232723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940815 0.000000 3 F 1.992803 2.795097 0.000000 4 F 1.940941 3.881754 2.771140 0.000000 5 F 1.992878 2.769433 2.342013 2.795248 0.000000 6 F 1.992758 2.783389 3.790510 2.777731 3.790818 7 F 1.992784 2.786584 3.790098 2.774855 2.342801 8 F 1.992733 2.772192 2.342665 2.791834 3.790034 6 7 8 6 F 0.000000 7 F 2.343351 0.000000 8 F 2.342940 3.790839 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000070 0.000158 0.000195 2 9 0 0.003813 0.000918 -1.940616 3 9 0 1.223866 1.572767 0.022373 4 9 0 -0.006294 -0.003407 1.941122 5 9 0 1.874396 -0.676789 -0.014120 6 9 0 -1.914379 -0.552987 -0.001290 7 9 0 -0.064588 -1.991567 0.006272 8 9 0 -1.117225 1.650131 -0.014890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5234050 1.5232521 1.3397572 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.1541871016 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951535991 A.U. after 20 cycles Convg = 0.3788D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000071460 -0.000063225 -0.000104380 2 9 -0.000017571 -0.000016525 -0.000027960 3 9 0.000097981 0.000145632 0.000130809 4 9 0.000049412 -0.000097254 -0.000003975 5 9 0.000020534 0.000021472 -0.000013429 6 9 -0.000050781 -0.000060688 0.000011109 7 9 0.000028609 0.000009569 0.000044788 8 9 -0.000056724 0.000061019 -0.000036962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145632 RMS 0.000064508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114432 RMS 0.000035311 Search for a local minimum. Step number 15 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 13 14 15 11 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98429. Iteration 1 RMS(Cart)= 0.00051474 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66761 0.00003 -0.00056 0.00000 -0.00056 3.66705 R2 3.76585 0.00003 0.00079 0.00000 0.00079 3.76664 R3 3.66785 -0.00001 -0.00062 0.00000 -0.00062 3.66723 R4 3.76599 -0.00002 0.00059 0.00000 0.00059 3.76659 R5 3.76577 -0.00003 -0.00238 0.00000 -0.00238 3.76339 R6 3.76582 -0.00003 -0.00127 0.00000 -0.00127 3.76454 R7 3.76572 0.00001 -0.00066 0.00000 -0.00066 3.76506 A1 1.58043 0.00001 0.00009 0.00000 0.00009 1.58052 A2 1.56193 -0.00001 -0.00007 0.00000 -0.00007 1.56186 A3 1.57201 0.00001 -0.00007 0.00000 -0.00007 1.57194 A4 1.57430 0.00000 -0.00032 0.00000 -0.00032 1.57398 A5 1.56398 0.00001 0.00027 0.00000 0.00027 1.56426 A6 1.56313 -0.00004 0.00072 0.00000 0.00072 1.56385 A7 1.25620 0.00010 -0.00002 0.00000 -0.00002 1.25618 A8 2.51330 -0.00006 0.00020 0.00000 0.00020 2.51350 A9 2.51259 0.00011 -0.00017 0.00000 -0.00017 2.51242 A10 1.25665 -0.00005 -0.00025 0.00000 -0.00025 1.25640 A11 1.58044 -0.00004 0.00025 0.00000 0.00025 1.58069 A12 1.56788 0.00004 -0.00054 0.00000 -0.00054 1.56734 A13 1.56580 0.00000 -0.00038 0.00000 -0.00038 1.56543 A14 1.57805 0.00003 0.00005 0.00000 0.00005 1.57810 A15 2.51369 -0.00004 -0.00018 0.00000 -0.00018 2.51350 A16 1.25669 0.00001 -0.00016 0.00000 -0.00016 1.25654 A17 2.51245 0.00005 -0.00027 0.00000 -0.00027 2.51219 A18 1.25708 -0.00005 -0.00003 0.00000 -0.00003 1.25705 A19 1.25684 -0.00001 0.00045 0.00000 0.00045 1.25729 A20 2.51390 -0.00006 0.00042 0.00000 0.00042 2.51432 D1 1.58381 0.00002 0.00012 0.00000 0.00012 1.58393 D2 -1.58886 -0.00003 -0.00006 0.00000 -0.00006 -1.58892 D3 1.59199 0.00002 -0.00030 0.00000 -0.00030 1.59169 D4 -1.58314 -0.00001 -0.00001 0.00000 -0.00001 -1.58315 D5 1.55738 -0.00001 -0.00021 0.00000 -0.00021 1.55717 D6 1.56034 -0.00001 0.00003 0.00000 0.00003 1.56037 D7 -1.54637 0.00001 -0.00027 0.00000 -0.00027 -1.54664 D8 -1.57094 -0.00001 -0.00003 0.00000 -0.00003 -1.57097 D9 1.57429 0.00000 -0.00017 0.00000 -0.00017 1.57412 D10 1.56737 0.00000 -0.00018 0.00000 -0.00018 1.56719 D11 1.55960 -0.00003 0.00068 0.00000 0.00068 1.56028 D12 -1.55374 0.00001 -0.00048 0.00000 -0.00048 -1.55422 D13 1.55090 -0.00007 0.00072 0.00000 0.00072 1.55162 D14 -1.56038 0.00005 -0.00074 0.00000 -0.00074 -1.56112 D15 -3.13694 0.00002 -0.00016 0.00000 -0.00016 -3.13710 D16 -0.03165 -0.00003 0.00033 0.00000 0.00033 -0.03132 D17 0.03677 0.00003 -0.00026 0.00000 -0.00026 0.03651 D18 3.12026 -0.00003 0.00027 0.00000 0.00027 3.12053 D19 -3.12576 0.00002 -0.00016 0.00000 -0.00016 -3.12592 D20 -3.13267 0.00002 -0.00017 0.00000 -0.00017 -3.13284 D21 -1.58320 0.00001 0.00032 0.00000 0.00032 -1.58287 D22 -1.58256 0.00004 -0.00039 0.00000 -0.00039 -1.58294 D23 1.59715 -0.00002 0.00048 0.00000 0.00048 1.59763 D24 1.56935 0.00004 -0.00045 0.00000 -0.00045 1.56891 D25 -1.56538 -0.00003 0.00058 0.00000 0.00058 -1.56480 D26 -1.57229 -0.00003 0.00057 0.00000 0.00057 -1.57172 D27 -3.13128 0.00001 -0.00006 0.00000 -0.00006 -3.13134 D28 3.12066 -0.00001 0.00010 0.00000 0.00010 3.12076 D29 3.11374 -0.00001 0.00009 0.00000 0.00009 3.11383 D30 -0.00691 0.00000 -0.00001 0.00000 -0.00001 -0.00693 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001851 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-2.136848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383906 -0.427732 0.034971 2 9 0 -0.538710 -0.621960 -1.889587 3 9 0 1.438058 -1.234767 -0.010590 4 9 0 -0.233945 -0.231119 1.959767 5 9 0 -0.578523 -2.401601 0.231880 6 9 0 -1.388404 1.289510 -0.055242 7 9 0 -2.322620 -0.838072 0.238712 8 9 0 0.934443 1.041961 -0.232532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940518 0.000000 3 F 1.993222 2.795313 0.000000 4 F 1.940614 3.881129 2.772221 0.000000 5 F 1.993191 2.769356 2.342412 2.795590 0.000000 6 F 1.991500 2.782178 3.789836 2.775851 3.789808 7 F 1.992110 2.785443 3.789752 2.773623 2.342337 8 F 1.992385 2.772119 2.342301 2.791422 3.789837 6 7 8 6 F 0.000000 7 F 2.342172 0.000000 8 F 2.342719 3.790126 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000191 -0.000092 0.000213 2 9 0 -0.001056 0.005239 -1.940297 3 9 0 -1.612210 1.171993 0.023536 4 9 0 0.004923 -0.008763 1.940802 5 9 0 0.615328 1.895636 -0.012655 6 9 0 0.615087 -1.894160 -0.002989 7 9 0 1.991912 0.000583 0.005660 8 9 0 -1.612860 -1.169986 -0.015310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5238724 1.5237482 1.3401710 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.2218630509 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4263275. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -709.951556301 A.U. after 16 cycles Convg = 0.2638D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000170030 -0.000479012 -0.000104672 2 9 -0.000012276 -0.000002813 -0.000156462 3 9 -0.000023723 0.000066999 0.000163889 4 9 0.000096458 -0.000094442 0.000129940 5 9 0.000033170 0.000064503 -0.000001328 6 9 -0.000109545 0.000343089 -0.000039577 7 9 -0.000208554 -0.000023511 0.000064193 8 9 0.000054439 0.000125186 -0.000055984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479012 RMS 0.000153766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000352886 RMS 0.000072732 Search for a local minimum. Step number 16 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00210 0.00958 0.01561 0.02415 Eigenvalues --- 0.07245 0.11735 0.14985 0.17616 0.19967 Eigenvalues --- 0.23223 0.26664 0.26845 0.26973 0.28231 Eigenvalues --- 0.33076 0.39286 0.82364 Eigenvalue 1 is 8.82D-06 Eigenvector: D17 D16 D23 D29 D3 1 -0.38021 0.33776 -0.28605 0.27771 -0.23755 D7 D18 D28 D2 D13 1 -0.23351 0.22766 0.21519 0.20203 0.19814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.21222606D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.13289 1.13289 Iteration 1 RMS(Cart)= 0.04567441 RMS(Int)= 0.00275489 Iteration 2 RMS(Cart)= 0.00171792 RMS(Int)= 0.00146730 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00146729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66705 0.00016 0.00064 0.00396 0.00459 3.67164 R2 3.76664 -0.00005 -0.00090 0.00972 0.00883 3.77547 R3 3.66723 0.00013 0.00070 0.00470 0.00540 3.67263 R4 3.76659 -0.00007 -0.00067 0.00905 0.00838 3.77496 R5 3.76339 0.00035 0.00269 -0.00256 0.00014 3.76353 R6 3.76454 0.00021 0.00144 0.00060 0.00204 3.76658 R7 3.76506 0.00014 0.00075 0.00179 0.00254 3.76760 A1 1.58052 0.00001 -0.00010 0.06663 0.06660 1.64712 A2 1.56186 0.00000 0.00008 -0.04775 -0.04801 1.51386 A3 1.57194 0.00000 0.00008 -0.00099 -0.00068 1.57126 A4 1.57398 0.00001 0.00037 0.01593 0.01754 1.59151 A5 1.56426 -0.00001 -0.00031 -0.03700 -0.03859 1.52567 A6 1.56385 -0.00005 -0.00082 -0.03977 -0.04066 1.52320 A7 1.25618 0.00000 0.00002 -0.00696 -0.00162 1.25455 A8 2.51350 -0.00008 -0.00023 0.00044 -0.00278 2.51072 A9 2.51242 0.00003 0.00019 -0.01059 -0.01432 2.49810 A10 1.25640 0.00001 0.00028 -0.00247 0.00182 1.25822 A11 1.58069 -0.00004 -0.00028 0.06365 0.06376 1.64444 A12 1.56734 0.00005 0.00061 -0.02542 -0.02499 1.54236 A13 1.56543 0.00001 0.00043 -0.03295 -0.03365 1.53178 A14 1.57810 0.00002 -0.00005 0.03775 0.03913 1.61723 A15 2.51350 0.00008 0.00021 0.00647 0.00420 2.51771 A16 1.25654 0.00003 0.00018 -0.00012 0.00178 1.25831 A17 2.51219 0.00001 0.00030 -0.01402 -0.01820 2.49399 A18 1.25705 0.00005 0.00003 0.00756 0.00645 1.26350 A19 1.25729 -0.00009 -0.00051 0.00515 0.00453 1.26182 A20 2.51432 -0.00004 -0.00048 0.01258 0.01047 2.52479 D1 1.58393 0.00001 -0.00013 0.08572 0.08604 1.66997 D2 -1.58892 -0.00001 0.00006 -0.11206 -0.11214 -1.70106 D3 1.59169 0.00003 0.00034 0.13480 0.13447 1.72616 D4 -1.58315 -0.00001 0.00001 -0.08213 -0.08260 -1.66574 D5 1.55717 0.00000 0.00024 -0.08274 -0.08329 1.47388 D6 1.56037 0.00000 -0.00004 -0.05539 -0.05613 1.50424 D7 -1.54664 0.00001 0.00031 0.13140 0.13059 -1.41605 D8 -1.57097 0.00001 0.00003 0.00619 0.00626 -1.56471 D9 1.57412 0.00000 0.00019 0.01091 0.01158 1.58570 D10 1.56719 0.00000 0.00020 -0.02404 -0.02423 1.54296 D11 1.56028 -0.00005 -0.00077 -0.06264 -0.06389 1.49638 D12 -1.55422 0.00002 0.00054 0.10271 0.10336 -1.45086 D13 1.55162 -0.00008 -0.00081 -0.11254 -0.11263 1.43900 D14 -1.56112 0.00006 0.00084 0.05412 0.05545 -1.50568 D15 -3.13710 0.00001 0.00018 0.02931 0.02885 -3.10825 D16 -0.03132 -0.00003 -0.00038 -0.19019 -0.19060 -0.22192 D17 0.03651 0.00003 0.00030 0.21353 0.21318 0.24969 D18 3.12053 -0.00003 -0.00031 -0.12861 -0.12820 2.99232 D19 -3.12592 0.00002 0.00018 0.09305 0.09417 -3.03174 D20 -3.13284 0.00002 0.00020 0.05809 0.05836 -3.07448 D21 -1.58287 -0.00001 -0.00037 -0.07340 -0.07451 -1.65739 D22 -1.58294 0.00004 0.00044 -0.07765 -0.07797 -1.66091 D23 1.59763 -0.00004 -0.00054 0.15941 0.15774 1.75537 D24 1.56891 0.00005 0.00051 -0.01607 -0.01558 1.55333 D25 -1.56480 -0.00005 -0.00066 0.03892 0.03873 -1.52607 D26 -1.57172 -0.00005 -0.00065 0.00396 0.00291 -1.56881 D27 -3.13134 0.00000 0.00007 0.06157 0.06239 -3.06894 D28 3.12076 -0.00001 -0.00012 -0.12049 -0.11901 3.00175 D29 3.11383 -0.00001 -0.00010 -0.15545 -0.15482 2.95901 D30 -0.00693 0.00000 0.00001 -0.03496 -0.03581 -0.04274 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.208585 0.001800 NO RMS Displacement 0.046597 0.001200 NO Predicted change in Energy=-2.732572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.381162 -0.429126 0.035694 2 9 0 -0.555053 -0.610759 -1.890914 3 9 0 1.447850 -1.230491 0.099788 4 9 0 -0.251874 -0.210486 1.962494 5 9 0 -0.575878 -2.415191 0.125866 6 9 0 -1.381505 1.291523 -0.035306 7 9 0 -2.313837 -0.844374 0.290922 8 9 0 0.937853 1.025123 -0.311164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.942949 0.000000 3 F 1.997894 2.891122 0.000000 4 F 1.943470 3.885987 2.720137 0.000000 5 F 1.997624 2.706254 2.345137 2.887716 0.000000 6 F 1.991572 2.782981 3.792632 2.742864 3.796675 7 F 1.993190 2.812172 3.786279 2.729040 2.348449 8 F 1.993728 2.720384 2.348781 2.848105 3.783931 6 7 8 6 F 0.000000 7 F 2.353237 0.000000 8 F 2.350848 3.798818 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.001311 0.001490 0.000731 2 9 0 0.018292 -0.013735 -1.942084 3 9 0 1.345336 1.471829 0.153301 4 9 0 -0.064887 -0.013886 1.943012 5 9 0 1.823973 -0.810945 -0.090657 6 9 0 -1.949495 -0.399196 -0.012261 7 9 0 -0.207575 -1.979961 0.055726 8 9 0 -0.973362 1.737118 -0.111339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5186887 1.5177425 1.3398438 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 430.7043934715 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951498330 A.U. after 20 cycles Convg = 0.7395D-08 -V/T = 2.0157 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000426502 -0.000847983 -0.000291623 2 9 0.000402917 -0.000016521 0.000445521 3 9 -0.001098936 0.001078284 0.000909822 4 9 0.000901284 -0.000869220 -0.000582053 5 9 0.000045073 0.001322128 -0.000227102 6 9 0.000097072 -0.000606492 -0.000152059 7 9 0.000724414 0.000442502 0.000126268 8 9 -0.000645323 -0.000502699 -0.000228775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322128 RMS 0.000649099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001409359 RMS 0.000401819 Search for a local minimum. Step number 17 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 13 14 11 15 16 17 DE= 5.80D-05 DEPred=-2.73D-05 R=-2.12D+00 Trust test=-2.12D+00 RLast= 5.61D-01 DXMaxT set to 2.65D-01 ITU= -1 0 0 0 0 0 1 1 -1 1 1 -1 1 1 1 1 0 Eigenvalues --- -0.02036 0.00013 0.00049 0.01522 0.01848 Eigenvalues --- 0.07141 0.11947 0.12570 0.17402 0.19740 Eigenvalues --- 0.22260 0.25871 0.26425 0.26768 0.26976 Eigenvalues --- 0.27943 0.33115 0.77538 Use linear search instead of GDIIS. RFO step: Lambda=-2.06376717D-02 EMin=-2.03573064D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.44D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.57D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.265) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07921059 RMS(Int)= 0.01508880 Iteration 2 RMS(Cart)= 0.01300623 RMS(Int)= 0.00414811 Iteration 3 RMS(Cart)= 0.00008736 RMS(Int)= 0.00414661 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00414661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67164 -0.00048 0.00000 0.05317 0.05317 3.72481 R2 3.77547 -0.00141 0.00000 -0.22392 -0.22392 3.55155 R3 3.67263 -0.00061 0.00000 -0.02885 -0.02885 3.64378 R4 3.77496 -0.00133 0.00000 -0.26170 -0.26170 3.51326 R5 3.76353 -0.00057 0.00000 -0.08565 -0.08565 3.67787 R6 3.76658 -0.00078 0.00000 -0.10456 -0.10456 3.66202 R7 3.76760 -0.00075 0.00000 -0.12230 -0.12230 3.64530 A1 1.64712 -0.00013 0.00000 -0.01915 -0.02337 1.62374 A2 1.51386 0.00000 0.00000 0.04044 0.04471 1.55857 A3 1.57126 0.00009 0.00000 -0.00215 0.00050 1.57176 A4 1.59151 0.00022 0.00000 0.07559 0.06545 1.65697 A5 1.52567 -0.00018 0.00000 -0.08062 -0.07030 1.45537 A6 1.52320 -0.00052 0.00000 -0.04630 -0.04368 1.47951 A7 1.25455 0.00031 0.00000 0.13671 0.13364 1.38819 A8 2.51072 -0.00013 0.00000 -0.03315 -0.03100 2.47972 A9 2.49810 0.00040 0.00000 0.13962 0.13506 2.63316 A10 1.25822 -0.00015 0.00000 0.01533 0.01512 1.27335 A11 1.64444 -0.00021 0.00000 -0.01735 -0.01768 1.62677 A12 1.54236 0.00043 0.00000 0.02634 0.02616 1.56852 A13 1.53178 0.00029 0.00000 0.00314 0.01107 1.54285 A14 1.61723 -0.00001 0.00000 0.01263 0.00814 1.62536 A15 2.51771 -0.00018 0.00000 -0.10406 -0.10346 2.41425 A16 1.25831 0.00011 0.00000 0.01066 0.00882 1.26713 A17 2.49399 0.00014 0.00000 0.14407 0.14231 2.63630 A18 1.26350 -0.00029 0.00000 -0.11426 -0.11245 1.15105 A19 1.26182 0.00003 0.00000 -0.04372 -0.04206 1.21976 A20 2.52479 -0.00026 0.00000 -0.15800 -0.15451 2.37028 D1 1.66997 -0.00016 0.00000 -0.04604 -0.04306 1.62691 D2 -1.70106 0.00011 0.00000 0.04159 0.04281 -1.65826 D3 1.72616 0.00018 0.00000 0.10212 0.11194 1.83809 D4 -1.66574 0.00006 0.00000 -0.00517 0.00355 -1.66219 D5 1.47388 0.00015 0.00000 0.08044 0.07962 1.55349 D6 1.50424 -0.00007 0.00000 0.01840 0.02662 1.53086 D7 -1.41605 0.00028 0.00000 0.07693 0.08248 -1.33357 D8 -1.56471 -0.00002 0.00000 0.02885 0.03141 -1.53330 D9 1.58570 0.00015 0.00000 0.02571 0.02860 1.61430 D10 1.54296 0.00015 0.00000 0.03033 0.03288 1.57583 D11 1.49638 -0.00044 0.00000 -0.02969 -0.02896 1.46742 D12 -1.45086 0.00026 0.00000 0.03618 0.03189 -1.41897 D13 1.43900 -0.00057 0.00000 -0.10375 -0.10798 1.33102 D14 -1.50568 0.00055 0.00000 0.05185 0.04734 -1.45833 D15 -3.10825 0.00003 0.00000 0.03885 0.03681 -3.07144 D16 -0.22192 -0.00025 0.00000 -0.08372 -0.08532 -0.30723 D17 0.24969 0.00021 0.00000 0.08210 0.07893 0.32862 D18 2.99232 -0.00020 0.00000 -0.07327 -0.08053 2.91180 D19 -3.03174 0.00009 0.00000 0.03088 0.02505 -3.00669 D20 -3.07448 0.00009 0.00000 0.03550 0.02932 -3.04516 D21 -1.65739 -0.00022 0.00000 0.00266 0.00492 -1.65246 D22 -1.66091 0.00032 0.00000 0.02003 0.02266 -1.63825 D23 1.75537 -0.00034 0.00000 0.03025 0.03158 1.78695 D24 1.55333 0.00037 0.00000 0.03048 0.02745 1.58078 D25 -1.52607 -0.00046 0.00000 -0.02097 -0.02229 -1.54836 D26 -1.56881 -0.00046 0.00000 -0.01635 -0.01802 -1.58683 D27 -3.06894 0.00005 0.00000 0.01044 0.00479 -3.06415 D28 3.00175 -0.00013 0.00000 -0.05122 -0.05388 2.94787 D29 2.95901 -0.00013 0.00000 -0.04660 -0.04961 2.90941 D30 -0.04274 0.00000 0.00000 0.00462 0.00427 -0.03847 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.241881 0.001800 NO RMS Displacement 0.083884 0.001200 NO Predicted change in Energy=-4.946731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.357021 -0.488968 0.040618 2 9 0 -0.436893 -0.620616 -1.924441 3 9 0 1.405305 -1.137986 0.112237 4 9 0 -0.175118 -0.293286 1.950223 5 9 0 -0.674884 -2.317268 0.153230 6 9 0 -1.383002 1.163525 -0.026507 7 9 0 -2.261925 -0.730947 0.301550 8 9 0 0.809932 1.001766 -0.329532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.971083 0.000000 3 F 1.879400 2.794534 0.000000 4 F 1.928203 3.897267 2.566992 0.000000 5 F 1.859139 2.692951 2.391563 2.752353 0.000000 6 F 1.946247 2.771360 3.618129 2.736557 3.556636 7 F 1.937860 2.880616 3.694604 2.695261 2.248802 8 F 1.929010 2.594308 2.264546 2.800851 3.667932 6 7 8 6 F 0.000000 7 F 2.114037 0.000000 8 F 2.219673 3.582857 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.011326 -0.039825 0.004150 2 9 0 -0.286093 0.328856 1.920852 3 9 0 -1.640642 -0.963096 -0.154113 4 9 0 0.146041 -0.350225 -1.892387 5 9 0 0.533989 -1.763612 0.437266 6 9 0 0.783111 1.722338 -0.222847 7 9 0 1.923731 -0.026664 0.107503 8 9 0 -1.393438 1.286931 -0.220716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6123500 1.5710239 1.4584668 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 444.4002041130 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 767 LenP2D= 3949. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4262545. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.926124437 A.U. after 20 cycles Convg = 0.4173D-08 -V/T = 2.0147 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 767 LenP2D= 3949. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.033158583 0.069286313 -0.018610267 2 9 -0.002107102 -0.005869118 0.012143232 3 9 0.036505667 -0.030396784 0.001874723 4 9 -0.000440418 -0.000593672 0.004346853 5 9 0.007338556 -0.059150646 0.000742913 6 9 -0.004140854 0.038657858 -0.002965683 7 9 -0.031068831 -0.030039848 0.006399345 8 9 0.027071566 0.018105898 -0.003931117 ------------------------------------------------------------------- Cartesian Forces: Max 0.069286313 RMS 0.026434428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056960085 RMS 0.014995438 Search for a local minimum. Step number 18 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 13 14 15 17 18 16 ITU= 0 -1 0 0 0 0 0 1 1 -1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99898. Iteration 1 RMS(Cart)= 0.07835479 RMS(Int)= 0.02867406 Iteration 2 RMS(Cart)= 0.02041179 RMS(Int)= 0.00048722 Iteration 3 RMS(Cart)= 0.00039728 RMS(Int)= 0.00000946 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72481 -0.01163 -0.05770 0.00000 -0.05770 3.66711 R2 3.55155 0.04480 0.21487 0.00000 0.21487 3.76643 R3 3.64378 0.00420 0.02343 0.00000 0.02343 3.66721 R4 3.51326 0.05696 0.25306 0.00000 0.25306 3.76633 R5 3.67787 0.03511 0.08543 0.00000 0.08543 3.76330 R6 3.66202 0.03515 0.10241 0.00000 0.10241 3.76444 R7 3.64530 0.03112 0.11964 0.00000 0.11964 3.76494 A1 1.62374 0.00196 -0.04318 0.00000 -0.04318 1.58057 A2 1.55857 -0.00419 0.00329 0.00000 0.00328 1.56186 A3 1.57176 0.00103 0.00018 0.00000 0.00018 1.57194 A4 1.65697 0.00225 -0.08291 0.00000 -0.08288 1.57408 A5 1.45537 0.00025 0.10878 0.00000 0.10875 1.56412 A6 1.47951 -0.00059 0.08425 0.00000 0.08425 1.56377 A7 1.38819 -0.02082 -0.13188 0.00000 -0.13189 1.25630 A8 2.47972 -0.00276 0.03374 0.00000 0.03375 2.51347 A9 2.63316 -0.02751 -0.12061 0.00000 -0.12060 2.51255 A10 1.27335 0.00347 -0.01693 0.00000 -0.01693 1.25641 A11 1.62677 -0.00082 -0.04603 0.00000 -0.04603 1.58074 A12 1.56852 0.00037 -0.00118 0.00000 -0.00118 1.56734 A13 1.54285 -0.00476 0.02256 0.00000 0.02254 1.56538 A14 1.62536 0.00437 -0.04722 0.00000 -0.04720 1.57817 A15 2.41425 0.02364 0.09916 0.00000 0.09916 2.51341 A16 1.26713 -0.00581 -0.01059 0.00000 -0.01059 1.25654 A17 2.63630 -0.01829 -0.12399 0.00000 -0.12398 2.51232 A18 1.15105 0.02985 0.10589 0.00000 0.10589 1.25694 A19 1.21976 -0.00564 0.03749 0.00000 0.03749 1.25725 A20 2.37028 0.02420 0.14390 0.00000 0.14390 2.51418 D1 1.62691 0.00325 -0.04293 0.00000 -0.04292 1.58398 D2 -1.65826 -0.00421 0.06926 0.00000 0.06926 -1.58900 D3 1.83809 -0.00756 -0.24615 0.00000 -0.24617 1.59192 D4 -1.66219 -0.00149 0.07896 0.00000 0.07895 -1.58324 D5 1.55349 -0.00558 0.00367 0.00000 0.00366 1.55716 D6 1.53086 -0.00569 0.02948 0.00000 0.02947 1.56033 D7 -1.33357 -0.00168 -0.21285 0.00000 -0.21287 -1.54644 D8 -1.53330 -0.00320 -0.03763 0.00000 -0.03763 -1.57093 D9 1.61430 0.00175 -0.04014 0.00000 -0.04014 1.57416 D10 1.57583 0.00080 -0.00863 0.00000 -0.00864 1.56720 D11 1.46742 -0.00202 0.09276 0.00000 0.09275 1.56017 D12 -1.41897 -0.00006 -0.13511 0.00000 -0.13511 -1.55408 D13 1.33102 0.00280 0.22038 0.00000 0.22039 1.55141 D14 -1.45833 0.00168 -0.10268 0.00000 -0.10268 -1.56101 D15 -3.07144 -0.00137 -0.06559 0.00000 -0.06560 -3.13703 D16 -0.30723 0.00187 0.27563 0.00000 0.27564 -0.03160 D17 0.32862 -0.00019 -0.29181 0.00000 -0.29181 0.03680 D18 2.91180 0.00436 0.20852 0.00000 0.20853 3.12033 D19 -3.00669 0.00325 -0.11910 0.00000 -0.11909 -3.12578 D20 -3.04516 0.00230 -0.08759 0.00000 -0.08759 -3.13275 D21 -1.65246 -0.00131 0.06952 0.00000 0.06951 -1.58295 D22 -1.63825 -0.00093 0.05526 0.00000 0.05525 -1.58301 D23 1.78695 -0.00187 -0.18913 0.00000 -0.18914 1.59781 D24 1.58078 0.00156 -0.01186 0.00000 -0.01186 1.56892 D25 -1.54836 0.00156 -0.01642 0.00000 -0.01641 -1.56477 D26 -1.58683 0.00062 0.01509 0.00000 0.01509 -1.57174 D27 -3.06415 0.00250 -0.06711 0.00000 -0.06710 -3.13126 D28 2.94787 0.00344 0.17271 0.00000 0.17273 3.12060 D29 2.90941 0.00249 0.20422 0.00000 0.20423 3.11363 D30 -0.03847 -0.00095 0.03151 0.00000 0.03150 -0.00696 Item Value Threshold Converged? Maximum Force 0.056960 0.000450 NO RMS Force 0.014995 0.000300 NO Maximum Displacement 0.237014 0.001800 NO RMS Displacement 0.091509 0.001200 NO Predicted change in Energy=-2.285654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383878 -0.427794 0.034977 2 9 0 -0.537152 -0.621736 -1.889763 3 9 0 1.438426 -1.233848 -0.009284 4 9 0 -0.235339 -0.231407 1.959894 5 9 0 -0.577889 -2.401639 0.231353 6 9 0 -1.389100 1.288947 -0.055664 7 9 0 -2.322523 -0.838854 0.237383 8 9 0 0.933850 1.042550 -0.231518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940549 0.000000 3 F 1.993106 2.795316 0.000000 4 F 1.940602 3.881147 2.772009 0.000000 5 F 1.993055 2.769269 2.342470 2.795550 0.000000 6 F 1.991454 2.782165 3.789664 2.775809 3.789574 7 F 1.992055 2.785577 3.789670 2.773513 2.342238 8 F 1.992320 2.771908 2.342216 2.791461 3.789729 6 7 8 6 F 0.000000 7 F 2.341942 0.000000 8 F 2.342591 3.789923 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000198 -0.000053 0.000215 2 9 0 -0.001511 0.005008 -1.940328 3 9 0 -1.629877 1.147146 0.023785 4 9 0 0.005288 -0.008432 1.940791 5 9 0 0.586419 1.904670 -0.013032 6 9 0 0.643942 -1.884453 -0.002862 7 9 0 1.991610 0.030858 0.005498 8 9 0 -1.594702 -1.194483 -0.015117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5239610 1.5237910 1.3402845 Standard basis: LANL2DZ (5D, 7F) There are 71 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 71 basis functions, 187 primitive gaussians, 71 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.2343301389 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 71 RedAO= T NBF= 71 NBsUse= 71 1.00D-06 NBFU= 71 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4263275. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -709.951551794 A.U. after 20 cycles Convg = 0.7875D-08 -V/T = 2.0156 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 6414 LenC2= 765 LenP2D= 3883. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000141374 -0.000397503 -0.000125423 2 9 -0.000014437 -0.000000235 -0.000140875 3 9 -0.000019490 0.000003573 0.000171212 4 9 0.000096989 -0.000088700 0.000130195 5 9 0.000011842 0.000021959 0.000001042 6 9 -0.000085447 0.000374844 -0.000043633 7 9 -0.000234627 -0.000023872 0.000063960 8 9 0.000103797 0.000109935 -0.000056479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397503 RMS 0.000146317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000368258 RMS 0.000074635 Search for a local minimum. Step number 19 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 13 14 15 17 16 ITU= 0 0 -1 0 0 0 0 0 1 1 -1 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99838. Iteration 1 RMS(Cart)= 0.00010068 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66711 0.00014 -0.00006 0.00000 -0.00006 3.66705 R2 3.76643 -0.00002 0.00022 0.00000 0.00022 3.76664 R3 3.66721 0.00013 0.00002 0.00000 0.00002 3.66723 R4 3.76633 -0.00002 0.00026 0.00000 0.00026 3.76659 R5 3.76330 0.00037 0.00009 0.00000 0.00009 3.76339 R6 3.76444 0.00024 0.00010 0.00000 0.00010 3.76454 R7 3.76494 0.00016 0.00012 0.00000 0.00012 3.76506 A1 1.58057 0.00001 -0.00005 0.00000 -0.00005 1.58052 A2 1.56186 0.00000 0.00001 0.00000 0.00001 1.56186 A3 1.57194 0.00000 0.00000 0.00000 0.00000 1.57194 A4 1.57408 0.00001 -0.00011 0.00000 -0.00011 1.57398 A5 1.56412 -0.00001 0.00013 0.00000 0.00013 1.56426 A6 1.56377 -0.00005 0.00009 0.00000 0.00009 1.56385 A7 1.25630 -0.00003 -0.00013 0.00000 -0.00013 1.25618 A8 2.51347 -0.00007 0.00003 0.00000 0.00003 2.51350 A9 2.51255 0.00000 -0.00013 0.00000 -0.00013 2.51242 A10 1.25641 0.00002 -0.00001 0.00000 -0.00001 1.25640 A11 1.58074 -0.00003 -0.00005 0.00000 -0.00005 1.58069 A12 1.56734 0.00005 0.00000 0.00000 0.00000 1.56734 A13 1.56538 0.00001 0.00004 0.00000 0.00004 1.56543 A14 1.57817 0.00002 -0.00007 0.00000 -0.00007 1.57810 A15 2.51341 0.00010 0.00010 0.00000 0.00010 2.51350 A16 1.25654 0.00002 -0.00001 0.00000 -0.00001 1.25654 A17 2.51232 -0.00001 -0.00013 0.00000 -0.00013 2.51219 A18 1.25694 0.00007 0.00011 0.00000 0.00011 1.25705 A19 1.25725 -0.00009 0.00004 0.00000 0.00004 1.25729 A20 2.51418 -0.00001 0.00014 0.00000 0.00014 2.51432 D1 1.58398 0.00001 -0.00005 0.00000 -0.00005 1.58393 D2 -1.58900 -0.00001 0.00008 0.00000 0.00008 -1.58892 D3 1.59192 0.00003 -0.00023 0.00000 -0.00023 1.59169 D4 -1.58324 -0.00001 0.00009 0.00000 0.00009 -1.58315 D5 1.55716 0.00000 0.00001 0.00000 0.00001 1.55717 D6 1.56033 0.00000 0.00004 0.00000 0.00004 1.56037 D7 -1.54644 0.00001 -0.00020 0.00000 -0.00020 -1.54664 D8 -1.57093 0.00001 -0.00004 0.00000 -0.00004 -1.57097 D9 1.57416 0.00000 -0.00004 0.00000 -0.00004 1.57412 D10 1.56720 0.00000 0.00000 0.00000 0.00000 1.56719 D11 1.56017 -0.00005 0.00010 0.00000 0.00010 1.56028 D12 -1.55408 0.00002 -0.00015 0.00000 -0.00015 -1.55422 D13 1.55141 -0.00007 0.00021 0.00000 0.00021 1.55162 D14 -1.56101 0.00006 -0.00011 0.00000 -0.00011 -1.56112 D15 -3.13703 0.00001 -0.00006 0.00000 -0.00006 -3.13710 D16 -0.03160 -0.00003 0.00028 0.00000 0.00028 -0.03132 D17 0.03680 0.00002 -0.00029 0.00000 -0.00029 0.03651 D18 3.12033 -0.00003 0.00020 0.00000 0.00020 3.12053 D19 -3.12578 0.00002 -0.00013 0.00000 -0.00013 -3.12592 D20 -3.13275 0.00002 -0.00010 0.00000 -0.00010 -3.13284 D21 -1.58295 -0.00001 0.00008 0.00000 0.00008 -1.58287 D22 -1.58301 0.00004 0.00007 0.00000 0.00007 -1.58294 D23 1.59781 -0.00004 -0.00018 0.00000 -0.00018 1.59763 D24 1.56892 0.00005 -0.00002 0.00000 -0.00002 1.56891 D25 -1.56477 -0.00005 -0.00002 0.00000 -0.00002 -1.56480 D26 -1.57174 -0.00005 0.00002 0.00000 0.00002 -1.57172 D27 -3.13126 0.00001 -0.00008 0.00000 -0.00008 -3.13134 D28 3.12060 -0.00001 0.00016 0.00000 0.00016 3.12076 D29 3.11363 -0.00001 0.00020 0.00000 0.00020 3.11383 D30 -0.00696 0.00000 0.00004 0.00000 0.00004 -0.00693 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-4.502874D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9405 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.9931 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9406 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.9931 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9915 -DE/DX = 0.0004 ! ! R6 R(1,7) 1.9921 -DE/DX = 0.0002 ! ! R7 R(1,8) 1.9923 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.5599 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.4878 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0654 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.1884 -DE/DX = 0.0 ! ! A5 A(2,1,8) 89.6177 -DE/DX = 0.0 ! ! A6 A(3,1,4) 89.5973 -DE/DX = -0.0001 ! ! A7 A(3,1,5) 71.9809 -DE/DX = 0.0 ! ! A8 A(3,1,6) 144.0113 -DE/DX = -0.0001 ! ! A9 A(3,1,7) 143.9587 -DE/DX = 0.0 ! ! A10 A(3,1,8) 71.9872 -DE/DX = 0.0 ! ! A11 A(4,1,5) 90.5696 -DE/DX = 0.0 ! ! A12 A(4,1,6) 89.802 -DE/DX = 0.0 ! ! A13 A(4,1,7) 89.6899 -DE/DX = 0.0 ! ! A14 A(4,1,8) 90.4222 -DE/DX = 0.0 ! ! A15 A(5,1,6) 144.0075 -DE/DX = 0.0001 ! ! A16 A(5,1,7) 71.9946 -DE/DX = 0.0 ! ! A17 A(5,1,8) 143.9453 -DE/DX = 0.0 ! ! A18 A(6,1,7) 72.0176 -DE/DX = 0.0001 ! ! A19 A(6,1,8) 72.0351 -DE/DX = -0.0001 ! ! A20 A(7,1,8) 144.0519 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.7554 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -91.0429 -DE/DX = 0.0 ! ! D3 D(2,1,7,3) 91.2106 -DE/DX = 0.0 ! ! D4 D(2,1,8,3) -90.7131 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 89.2185 -DE/DX = 0.0 ! ! D6 D(2,1,7,5) 89.4002 -DE/DX = 0.0 ! ! D7 D(2,1,8,5) -88.6044 -DE/DX = 0.0 ! ! D8 D(2,1,7,6) -90.0076 -DE/DX = 0.0 ! ! D9 D(2,1,8,6) 90.1927 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) 89.7937 -DE/DX = 0.0 ! ! D11 D(3,1,5,4) 89.3912 -DE/DX = 0.0 ! ! D12 D(3,1,6,4) -89.042 -DE/DX = 0.0 ! ! D13 D(3,1,7,4) 88.8893 -DE/DX = -0.0001 ! ! D14 D(3,1,8,4) -89.4392 -DE/DX = 0.0001 ! ! D15 D(3,1,6,5) -179.7387 -DE/DX = 0.0 ! ! D16 D(3,1,7,5) -1.8104 -DE/DX = 0.0 ! ! D17 D(3,1,8,5) 2.1087 -DE/DX = 0.0 ! ! D18 D(3,1,7,6) 178.7818 -DE/DX = 0.0 ! ! D19 D(3,1,8,6) -179.0942 -DE/DX = 0.0 ! ! D20 D(3,1,8,7) -179.4932 -DE/DX = 0.0 ! ! D21 D(4,1,6,5) -90.6966 -DE/DX = 0.0 ! ! D22 D(4,1,7,5) -90.6997 -DE/DX = 0.0 ! ! D23 D(4,1,8,5) 91.5479 -DE/DX = 0.0 ! ! D24 D(4,1,7,6) 89.8925 -DE/DX = 0.0 ! ! D25 D(4,1,8,6) -89.655 -DE/DX = 0.0 ! ! D26 D(4,1,8,7) -90.054 -DE/DX = 0.0 ! ! D27 D(5,1,7,6) -179.4078 -DE/DX = 0.0 ! ! D28 D(5,1,8,6) 178.7971 -DE/DX = 0.0 ! ! D29 D(5,1,8,7) 178.3981 -DE/DX = 0.0 ! ! D30 D(6,1,8,7) -0.3991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.383878 -0.427794 0.034977 2 9 0 -0.537152 -0.621736 -1.889763 3 9 0 1.438426 -1.233848 -0.009284 4 9 0 -0.235339 -0.231407 1.959894 5 9 0 -0.577889 -2.401639 0.231353 6 9 0 -1.389100 1.288947 -0.055664 7 9 0 -2.322523 -0.838854 0.237383 8 9 0 0.933850 1.042550 -0.231518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.940549 0.000000 3 F 1.993106 2.795316 0.000000 4 F 1.940602 3.881147 2.772009 0.000000 5 F 1.993055 2.769269 2.342470 2.795550 0.000000 6 F 1.991454 2.782165 3.789664 2.775809 3.789574 7 F 1.992055 2.785577 3.789670 2.773513 2.342238 8 F 1.992320 2.771908 2.342216 2.791461 3.789729 6 7 8 6 F 0.000000 7 F 2.341942 0.000000 8 F 2.342591 3.789923 0.000000 Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.000198 -0.000053 0.000215 2 9 0 -0.001511 0.005008 -1.940328 3 9 0 -1.629877 1.147146 0.023785 4 9 0 0.005288 -0.008432 1.940791 5 9 0 0.586419 1.904670 -0.013032 6 9 0 0.643942 -1.884453 -0.002862 7 9 0 1.991610 0.030858 0.005498 8 9 0 -1.594702 -1.194483 -0.015117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5239610 1.5237910 1.3402845 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.82803 -24.82789 -24.78709 -24.78707 -24.78702 Alpha occ. eigenvalues -- -24.78693 -24.78692 -1.34623 -1.30413 -1.26952 Alpha occ. eigenvalues -- -1.26948 -1.26835 -1.22919 -1.22898 -0.91013 Alpha occ. eigenvalues -- -0.67907 -0.66472 -0.66471 -0.54143 -0.54142 Alpha occ. eigenvalues -- -0.53679 -0.53602 -0.53589 -0.52315 -0.52315 Alpha occ. eigenvalues -- -0.50666 -0.49252 -0.49237 -0.48708 -0.48706 Alpha occ. eigenvalues -- -0.48142 -0.48127 -0.46651 -0.46648 -0.43843 Alpha virt. eigenvalues -- -0.33357 -0.17736 -0.15167 -0.15163 0.29450 Alpha virt. eigenvalues -- 0.31274 0.31276 0.51755 0.51759 0.60456 Alpha virt. eigenvalues -- 0.60474 0.75999 0.76303 0.76308 0.77929 Alpha virt. eigenvalues -- 0.80734 0.81509 0.81539 0.82457 0.82467 Alpha virt. eigenvalues -- 0.86015 0.86016 0.91356 0.91359 1.04044 Alpha virt. eigenvalues -- 1.14233 1.15208 1.15218 1.16084 1.31540 Alpha virt. eigenvalues -- 1.41969 1.42000 1.93566 1.99471 1.99478 Alpha virt. eigenvalues -- 11.71132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 3.890601 0.071792 0.086775 0.071811 0.086764 0.086470 2 F 0.071792 9.328358 -0.010290 0.000475 -0.011006 -0.010649 3 F 0.086775 -0.010290 9.372027 -0.010958 -0.035225 0.000177 4 F 0.071811 0.000475 -0.010958 9.328178 -0.010300 -0.010815 5 F 0.086764 -0.011006 -0.035225 -0.010300 9.372186 0.000177 6 F 0.086470 -0.010649 0.000177 -0.010815 0.000177 9.372947 7 F 0.086587 -0.010548 0.000176 -0.010883 -0.035236 -0.035255 8 F 0.086652 -0.010939 -0.035244 -0.010403 0.000175 -0.035209 7 8 1 I 0.086587 0.086652 2 F -0.010548 -0.010939 3 F 0.000176 -0.035244 4 F -0.010883 -0.010403 5 F -0.035236 0.000175 6 F -0.035255 -0.035209 7 F 9.372786 0.000178 8 F 0.000178 9.372420 Mulliken atomic charges: 1 1 I 2.532547 2 F -0.347192 3 F -0.367437 4 F -0.347105 5 F -0.367535 6 F -0.367844 7 F -0.367803 8 F -0.367631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 2.532547 2 F -0.347192 3 F -0.367437 4 F -0.347105 5 F -0.367535 6 F -0.367844 7 F -0.367803 8 F -0.367631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1017.7749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0056 Y= -0.0008 Z= 0.0050 Tot= 0.0076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4000 YY= -63.3976 ZZ= -58.5424 XY= -0.0003 XZ= 0.0026 YZ= -0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6200 YY= -1.6176 ZZ= 3.2376 XY= -0.0003 XZ= 0.0026 YZ= -0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0228 ZZZ= 0.0092 XYY= -0.0010 XXY= -0.0054 XXZ= -0.0575 XZZ= -0.0171 YZZ= 0.0113 YYZ= 0.0708 XYZ= 0.1218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.6833 YYYY= -378.6182 ZZZZ= -297.8792 XXXY= -0.0103 XXXZ= 0.0063 YYYX= 0.0057 YYYZ= 0.0023 ZZZX= -0.0477 ZZZY= 0.0948 XXYY= -126.2081 XXZZ= -101.8595 YYZZ= -101.8492 XXYZ= -0.1391 YYXZ= 0.0629 ZZXY= 0.0006 N-N= 4.312343301389D+02 E-N=-2.549775320039D+03 KE= 6.990211112382D+02 1|1|UNPC-CHWS-LAP48|FOpt|RB3LYP|LANL2DZ|F7I1|YTW08|08-Feb-2011|0||# op t b3lyp/lanl2dz geom=connectivity||Title Card Required||0,1|I,-0.38387 79441,-0.4277940054,0.0349774184|F,-0.5371522921,-0.6217358797,-1.8897 628181|F,1.438425522,-1.2338484522,-0.009283735|F,-0.2353387935,-0.231 4072933,1.9598940373|F,-0.5778894946,-2.4016388917,0.2313533835|F,-1.3 891001026,1.2889474491,-0.0556640928|F,-2.322522996,-0.8388541993,0.23 73826912|F,0.9338503108,1.0425502324,-0.2315178246||Version=IA32W-G09R evB.01|State=1-A|HF=-709.9515518|RMSD=7.875e-009|RMSF=1.463e-004|Dipol e=0.0022617,0.000913,0.0017056|Quadrupole=-1.1815023,-1.1677706,2.3492 728,0.0277025,0.2845613,0.3526475|PG=C01 [X(F7I1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 13 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 03:05:06 2011.