Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385837/Gau-877225.inp" -scrdir="/scratch/webmo-1704971/385837/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 877226. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- F4 F2 dimer linear with empirical dispersion -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 0. 0. F 0.41134 -1.33767 0. F -0.97007 3.15468 0. F -1.38141 4.49235 0. Add virtual bond connecting atoms F3 and F1 Dist= 6.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3995 estimate D2E/DX2 ! ! R2 R(1,3) 3.3005 estimate D2E/DX2 ! ! R3 R(3,4) 1.3995 estimate D2E/DX2 ! ! A1 L(2,1,3,-3,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,3,4,-3,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,3,-1,-2) 180.0 estimate D2E/DX2 ! ! A4 L(1,3,4,-1,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 9 0 0.411337 -1.337670 0.000000 3 9 0 -0.970072 3.154680 0.000000 4 9 0 -1.381410 4.492350 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399485 0.000000 3 F 3.300461 4.699947 0.000000 4 F 4.699947 6.099432 1.399485 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 1.650231 2 9 0 -0.000000 0.000000 3.049716 3 9 0 0.000000 0.000000 -1.650231 4 9 0 0.000000 0.000000 -3.049716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.1061655 1.1061655 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 99.5103241235 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 99.5096046583 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.02D-03 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157157184 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.79975 -24.79975 -24.79958 -24.79958 -1.36874 Alpha occ. eigenvalues -- -1.36860 -1.12030 -1.11965 -0.62273 -0.61928 Alpha occ. eigenvalues -- -0.55684 -0.55684 -0.55639 -0.55639 -0.42493 Alpha occ. eigenvalues -- -0.42493 -0.42409 -0.42409 Alpha virt. eigenvalues -- -0.16951 -0.15858 0.09062 0.11807 0.15210 Alpha virt. eigenvalues -- 0.16174 0.16174 0.18667 0.18667 0.20165 Alpha virt. eigenvalues -- 0.23073 0.23073 0.25287 0.31273 0.31273 Alpha virt. eigenvalues -- 0.38026 0.47725 0.65290 1.14742 1.14742 Alpha virt. eigenvalues -- 1.16385 1.16385 1.19034 1.20627 1.28384 Alpha virt. eigenvalues -- 1.28384 1.32649 1.32649 1.39366 1.50534 Alpha virt. eigenvalues -- 1.54267 1.56158 1.64955 1.64955 1.65533 Alpha virt. eigenvalues -- 1.65533 1.82751 1.82751 1.82751 1.82751 Alpha virt. eigenvalues -- 1.84871 1.88596 2.04846 2.04847 2.04847 Alpha virt. eigenvalues -- 2.04847 2.04873 2.05671 2.53505 2.53505 Alpha virt. eigenvalues -- 2.53808 2.53808 3.40454 3.40887 6.08913 Alpha virt. eigenvalues -- 6.13527 6.13527 6.14540 6.14540 6.19494 Alpha virt. eigenvalues -- 6.19494 6.21836 6.22798 6.22798 6.54165 Alpha virt. eigenvalues -- 6.54613 8.82796 8.82796 8.82907 8.82907 Alpha virt. eigenvalues -- 8.87579 8.87579 8.87579 8.87579 9.00981 Alpha virt. eigenvalues -- 9.00981 9.00981 9.00981 9.27306 9.27306 Alpha virt. eigenvalues -- 9.27354 9.27354 9.38582 9.39289 9.68558 Alpha virt. eigenvalues -- 9.70183 66.58445 66.58544 66.69108 66.69881 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.910710 0.080767 0.011471 -0.000696 2 F 0.080767 8.917809 -0.000696 -0.000132 3 F 0.011471 -0.000696 8.910710 0.080767 4 F -0.000696 -0.000132 0.080767 8.917809 Mulliken charges: 1 1 F -0.002252 2 F 0.002252 3 F -0.002252 4 F 0.002252 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.002252 2 F 0.002252 3 F -0.002252 4 F 0.002252 Electronic spatial extent (au): = 815.0906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5196 YY= -19.5196 ZZ= -17.7159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6012 YY= -0.6012 ZZ= 1.2024 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.1092 YYYY= -12.1092 ZZZZ= -649.4017 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0364 XXZZ= -121.3631 YYZZ= -121.3631 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.950960465828D+01 E-N=-1.152754196535D+03 KE= 3.981872792800D+02 Symmetry AG KE= 1.717158700845D+02 Symmetry B1G KE= 8.498225139939D-31 Symmetry B2G KE= 1.368095014476D+01 Symmetry B3G KE= 1.368095014476D+01 Symmetry AU KE= 8.518581047703D-31 Symmetry B1U KE= 1.718494504054D+02 Symmetry B2U KE= 1.363002925027D+01 Symmetry B3U KE= 1.363002925027D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000010231 0.000033273 0.000000000 2 9 -0.000027687 0.000090038 -0.000000000 3 9 0.000010231 -0.000033273 -0.000000000 4 9 0.000027687 -0.000090038 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090038 RMS 0.000040998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129009 RMS 0.000070092 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45706 R2 0.00000 0.01268 R3 0.00000 0.00000 0.45706 A1 0.00000 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00000 0.00772 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00772 0.00772 0.01268 Eigenvalues --- 0.45706 0.45706 RFO step: Lambda=-1.35135943D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00392366 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.17D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64464 -0.00009 0.00000 -0.00021 -0.00021 2.64444 R2 6.23697 -0.00013 0.00000 -0.01017 -0.01017 6.22679 R3 2.64464 -0.00009 0.00000 -0.00021 -0.00021 2.64444 A1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005059 0.001800 NO RMS Displacement 0.003924 0.001200 NO Predicted change in Energy=-6.756797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000791 0.002573 0.000000 2 9 0 0.410514 -1.334993 0.000000 3 9 0 -0.969281 3.152107 -0.000000 4 9 0 -1.380586 4.489673 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399376 0.000000 3 F 3.295078 4.694454 0.000000 4 F 4.694454 6.093831 1.399376 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 1.647539 2 9 0 0.000000 0.000000 3.046915 3 9 0 0.000000 0.000000 -1.647539 4 9 0 0.000000 0.000000 -3.046915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.1085581 1.1085581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 99.5641149704 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 99.5633944263 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.02D-03 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157158518 A.U. after 6 cycles NFock= 6 Conv=0.85D-09 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000033115 0.000107691 0.000000000 2 9 -0.000004793 0.000015585 -0.000000000 3 9 0.000033115 -0.000107691 -0.000000000 4 9 0.000004793 -0.000015585 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107691 RMS 0.000046476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128973 RMS 0.000049520 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.33D-06 DEPred=-6.76D-07 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 5.0454D-01 3.0531D-02 Trust test= 1.98D+00 RLast= 1.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63734 R2 -0.00891 0.00036 R3 0.18028 -0.00891 0.63734 A1 -0.00000 -0.00000 -0.00000 0.00230 A2 0.00000 0.00000 0.00000 -0.00000 0.00772 A3 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A4 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A4 A3 0.00230 A4 -0.00000 0.00772 ITU= 1 0 Eigenvalues --- 0.00017 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.45706 0.81782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.96720508D-05. Use linear search instead of GDIIS. RFO step: Lambda=-9.08131649D-08 EMin= 1.70318208D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01374179 RMS(Int)= 0.00000001 SLEqS3 Cycle: 121 Max:0.405498E-08 RMS:0.177038E-08 Conv:0.841453E-14 SLEqS3 Cycle: 121 Max:0.405757E-08 RMS:0.177149E-08 Conv:0.841453E-14 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.42D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64444 -0.00002 -0.00041 0.00000 -0.00041 2.64403 R2 6.22679 -0.00013 -0.02035 -0.01560 -0.03595 6.19085 R3 2.64444 -0.00002 -0.00041 0.00000 -0.00041 2.64403 A1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.017570 0.001800 NO RMS Displacement 0.013742 0.001200 NO Predicted change in Energy=-4.539163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.003587 0.011664 0.000000 2 9 0 0.407655 -1.325696 0.000000 3 9 0 -0.966486 3.143016 -0.000000 4 9 0 -1.377727 4.480375 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399160 0.000000 3 F 3.276056 4.675216 0.000000 4 F 4.675216 6.074376 1.399160 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 0.000000 1.638028 2 9 0 -0.000000 0.000000 3.037188 3 9 0 0.000000 0.000000 -1.638028 4 9 0 0.000000 0.000000 -3.037188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.1169768 1.1169768 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 99.7467831602 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 99.7460587774 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.00D-03 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157163137 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000078838 0.000256383 0.000000000 2 9 0.000040225 -0.000130812 -0.000000000 3 9 0.000078838 -0.000256383 -0.000000000 4 9 -0.000040225 0.000130812 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256383 RMS 0.000122935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000136857 RMS 0.000088414 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.62D-06 DEPred=-4.54D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.0454D-01 1.0785D-01 Trust test= 1.02D+00 RLast= 3.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.42612 R2 -0.02296 0.00046 R3 0.96906 -0.02296 1.42612 A1 0.00000 -0.00000 0.00000 0.00230 A2 0.00000 -0.00000 0.00000 0.00000 0.00772 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A4 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= 1 1 0 Eigenvalues --- 0.00001 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.45706 2.39562 Eigenvalue 1 is 1.49D-05 Eigenvector: R2 R3 R1 A1 A2 1 0.99991 0.00958 0.00958 0.00000 0.00000 A3 A4 1 -0.00000 -0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.81243277D-05. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda=-1.90094915D-07 EMin= 1.00000000D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03343781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64403 0.00014 -0.00082 0.00003 -0.00078 2.64325 R2 6.19085 -0.00013 -0.07189 -0.01579 -0.08768 6.10317 R3 2.64403 0.00014 -0.00082 0.00003 -0.00078 2.64325 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A4 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.042653 0.001800 NO RMS Displacement 0.033438 0.001200 NO Predicted change in Energy=-1.123956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.010405 0.033839 0.000000 2 9 0 0.400714 -1.303125 0.000000 3 9 0 -0.959667 3.120841 -0.000000 4 9 0 -1.370787 4.457804 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.398746 0.000000 3 F 3.229656 4.628402 0.000000 4 F 4.628402 6.027148 1.398746 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 1.614828 2 9 0 0.000000 -0.000000 3.013574 3 9 0 -0.000000 -0.000000 -1.614828 4 9 0 -0.000000 -0.000000 -3.013574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.1378411 1.1378411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 100.1936522057 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 100.1929182406 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 9.66D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157174680 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000167546 0.000544861 -0.000000000 2 9 0.000126097 -0.000410069 0.000000000 3 9 0.000167546 -0.000544861 -0.000000000 4 9 -0.000126097 0.000410069 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544861 RMS 0.000291262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000429019 RMS 0.000235433 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-05 DEPred=-1.12D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-02 DXNew= 5.0454D-01 2.6307D-01 Trust test= 1.03D+00 RLast= 8.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25566 R2 0.00285 -0.00016 R3 -0.20140 0.00285 0.25566 A1 -0.00000 0.00000 -0.00000 0.00230 A2 -0.00000 0.00000 -0.00000 0.00000 0.00772 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A4 0.00000 -0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= 1 1 1 0 Eigenvalues --- -0.00046 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.05456 0.45706 Use linear search instead of GDIIS. RFO step: Lambda=-5.23547777D-04 EMin=-4.57240589D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.06891777 RMS(Int)= 0.03735912 Iteration 2 RMS(Cart)= 0.03735912 RMS(Int)= 0.00000003 SLEqS3 Cycle: 121 Max:0.115295E-07 RMS:0.719732E-08 Conv:0.292561E-13 SLEqS3 Cycle: 121 Max:0.111856E-07 RMS:0.704456E-08 Conv:0.292561E-13 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.72D-07 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64325 0.00043 0.00000 0.01861 0.01861 2.66186 R2 6.10317 -0.00014 0.00000 -0.29884 -0.29884 5.80432 R3 2.64325 0.00043 0.00000 0.01861 0.01861 2.66186 A1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000235 0.000300 YES Maximum Displacement 0.142822 0.001800 NO RMS Displacement 0.106150 0.001200 NO Predicted change in Energy=-7.817667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.033646 0.109416 -0.000000 2 9 0 0.380369 -1.236961 -0.000000 3 9 0 -0.936427 3.045263 -0.000000 4 9 0 -1.350441 4.391641 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.408596 0.000000 3 F 3.071516 4.480111 0.000000 4 F 4.480111 5.888707 1.408596 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 1.535758 2 9 0 0.000000 -0.000000 2.944353 3 9 0 -0.000000 -0.000000 -1.535758 4 9 0 -0.000000 -0.000000 -2.944353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2060975 1.2060975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 101.2286720335 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 101.2279040794 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 8.94D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157099239 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.001890240 -0.006147067 -0.000000000 2 9 -0.001918281 0.006238259 0.000000000 3 9 -0.001890240 0.006147067 0.000000000 4 9 0.001918281 -0.006238259 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006238259 RMS 0.003740658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006526536 RMS 0.003488767 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 7.54D-05 DEPred=-7.82D-05 R=-9.65D-01 Trust test=-9.65D-01 RLast= 3.00D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40747 R2 -0.00098 0.00003 R3 -0.04959 -0.00098 0.40747 A1 -0.00000 -0.00000 -0.00000 0.00230 A2 -0.00000 -0.00000 -0.00000 0.00000 0.00772 A3 0.00000 0.00000 0.00000 -0.00000 -0.00000 A4 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.35788 0.45706 RFO step: Lambda=-1.38506799D-04 EMin= 2.45345344D-05 Quartic linear search produced a step of -0.77643. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.167 Iteration 1 RMS(Cart)= 0.02585253 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-07 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66186 -0.00653 -0.01445 -0.00094 -0.01539 2.64647 R2 5.80432 -0.00010 0.23203 -0.14999 0.08204 5.88636 R3 2.66186 -0.00653 -0.01445 -0.00094 -0.01539 2.64647 A1 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006527 0.000450 NO RMS Force 0.003489 0.000300 NO Maximum Displacement 0.039206 0.001800 NO RMS Displacement 0.025853 0.001200 NO Predicted change in Energy=-3.026720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.027266 0.088670 -0.000000 2 9 0 0.384355 -1.249924 -0.000000 3 9 0 -0.942806 3.066010 -0.000000 4 9 0 -1.354427 4.404604 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.400452 0.000000 3 F 3.114927 4.515379 0.000000 4 F 4.515379 5.915830 1.400452 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 1.557463 2 9 0 0.000000 0.000000 2.957915 3 9 0 0.000000 0.000000 -1.557463 4 9 0 0.000000 0.000000 -2.957915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.1902120 1.1902120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 101.2052671159 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 101.2045083876 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 8.90D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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 (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (DLTG) (DLTG) (DLTU) (DLTU) (?A) (?A) (?A) (?A) (DLTG) (DLTG) (DLTU) (DLTU) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (?A) (?A) (?A) (?A) (SGG) (?A) (SGU) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157203816 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000203708 -0.000662458 0.000000000 2 9 -0.000241258 0.000784572 -0.000000000 3 9 -0.000203708 0.000662458 -0.000000000 4 9 0.000241258 -0.000784572 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784572 RMS 0.000438578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000820828 RMS 0.000441400 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 DE= -2.91D-05 DEPred=-3.03D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.5227D-01 6.5057D-01 Trust test= 9.63D-01 RLast= 2.17D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37892 R2 -0.00129 0.00002 R3 -0.07814 -0.00129 0.37892 A1 -0.00000 -0.00000 -0.00000 0.00230 A2 -0.00000 0.00000 -0.00000 -0.00000 0.00772 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.30079 0.45706 RFO step: Lambda=-7.59276349D-05 EMin= 1.16230587D-05 Quartic linear search produced a step of 0.78292. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.07577263 RMS(Int)= 0.08389895 SLEqS3 Cycle: 121 Max:0.287507E-05 RMS:0.115002E-05 Conv:0.191166E-06 SLEqS3 Cycle: 121 Max:0.186661 RMS:0.797282E-01 Conv:0.191166E-06 Iteration 2 RMS(Cart)= 0.00083973 RMS(Int)= 0.08271566 SLEqS3 Cycle: 121 Max:0.185264 RMS:0.791389E-01 Conv:0.189664E-06 SLEqS3 Cycle: 121 Max:0.185262 RMS:0.791381E-01 Conv:0.189664E-06 Iteration 3 RMS(Cart)= 0.00082283 RMS(Int)= 0.08156459 SLEqS3 Cycle: 121 Max:0.183903 RMS:0.785698E-01 Conv:0.188205E-06 SLEqS3 Cycle: 121 Max:0.183902 RMS:0.785692E-01 Conv:0.188205E-06 Iteration 4 RMS(Cart)= 0.00080646 RMS(Int)= 0.08044472 SLEqS3 Cycle: 121 Max:0.182580 RMS:0.780214E-01 Conv:0.186785E-06 SLEqS3 Cycle: 121 Max:0.182579 RMS:0.780208E-01 Conv:0.186785E-06 Iteration 5 RMS(Cart)= 0.00079052 RMS(Int)= 0.07935518 SLEqS3 Cycle: 121 Max:0.181295 RMS:0.774931E-01 Conv:0.185405E-06 SLEqS3 Cycle: 121 Max:0.181294 RMS:0.774924E-01 Conv:0.185405E-06 Iteration 6 RMS(Cart)= 0.00077487 RMS(Int)= 0.07829527 SLEqS3 Cycle: 121 Max:0.180044 RMS:0.769829E-01 Conv:0.184063E-06 SLEqS3 Cycle: 121 Max:0.180042 RMS:0.769824E-01 Conv:0.184063E-06 Iteration 7 RMS(Cart)= 0.00075991 RMS(Int)= 0.07726379 SLEqS3 Cycle: 121 Max:0.178827 RMS:0.764914E-01 Conv:0.182758E-06 SLEqS3 Cycle: 121 Max:0.178826 RMS:0.764906E-01 Conv:0.182758E-06 Iteration 8 RMS(Cart)= 0.00074526 RMS(Int)= 0.07626003 SLEqS3 Cycle: 121 Max:0.177644 RMS:0.760172E-01 Conv:0.181488E-06 SLEqS3 Cycle: 121 Max:0.177643 RMS:0.760168E-01 Conv:0.181488E-06 Iteration 9 RMS(Cart)= 0.00073076 RMS(Int)= 0.07528354 SLEqS3 Cycle: 121 Max:0.175116 RMS:0.749730E-01 Conv:0.178844E-06 SLEqS3 Cycle: 121 Max:0.175115 RMS:0.749727E-01 Conv:0.178844E-06 Iteration 10 RMS(Cart)= 0.00071077 RMS(Int)= 0.07434127 SLEqS3 Cycle: 121 Max:0.171527 RMS:0.734795E-01 Conv:0.175115E-06 SLEqS3 Cycle: 121 Max:0.171526 RMS:0.734792E-01 Conv:0.175115E-06 Iteration 11 RMS(Cart)= 0.00068649 RMS(Int)= 0.07343836 SLEqS3 Cycle: 121 Max:0.168072 RMS:0.720465E-01 Conv:0.171526E-06 SLEqS3 Cycle: 121 Max:0.168071 RMS:0.720463E-01 Conv:0.171526E-06 Iteration 12 RMS(Cart)= 0.00066293 RMS(Int)= 0.07257329 SLEqS3 Cycle: 121 Max:0.164745 RMS:0.706710E-01 Conv:0.168071E-06 SLEqS3 Cycle: 121 Max:0.164745 RMS:0.706707E-01 Conv:0.168071E-06 Iteration 13 RMS(Cart)= 0.00064061 RMS(Int)= 0.07174384 SLEqS3 Cycle: 121 Max:0.161541 RMS:0.693503E-01 Conv:0.164745E-06 SLEqS3 Cycle: 121 Max:0.161541 RMS:0.693501E-01 Conv:0.164745E-06 Iteration 14 RMS(Cart)= 0.00061904 RMS(Int)= 0.07094852 SLEqS3 Cycle: 121 Max:0.158456 RMS:0.680824E-01 Conv:0.161541E-06 SLEqS3 Cycle: 121 Max:0.158455 RMS:0.680823E-01 Conv:0.161541E-06 Iteration 15 RMS(Cart)= 0.00059836 RMS(Int)= 0.07018564 SLEqS3 Cycle: 121 Max:0.155483 RMS:0.668649E-01 Conv:0.158455E-06 SLEqS3 Cycle: 121 Max:0.155483 RMS:0.668648E-01 Conv:0.158455E-06 Iteration 16 RMS(Cart)= 0.00057851 RMS(Int)= 0.06945366 SLEqS3 Cycle: 121 Max:0.152619 RMS:0.656957E-01 Conv:0.155483E-06 SLEqS3 Cycle: 121 Max:0.152619 RMS:0.656956E-01 Conv:0.155483E-06 Iteration 17 RMS(Cart)= 0.00055942 RMS(Int)= 0.06875113 SLEqS3 Cycle: 121 Max:0.149859 RMS:0.645727E-01 Conv:0.152619E-06 SLEqS3 Cycle: 121 Max:0.149859 RMS:0.645725E-01 Conv:0.152619E-06 Iteration 18 RMS(Cart)= 0.00054110 RMS(Int)= 0.06807664 SLEqS3 Cycle: 121 Max:0.147200 RMS:0.634938E-01 Conv:0.149859E-06 SLEqS3 Cycle: 121 Max:0.147199 RMS:0.634938E-01 Conv:0.149859E-06 Iteration 19 RMS(Cart)= 0.00052338 RMS(Int)= 0.06742900 SLEqS3 Cycle: 121 Max:0.144636 RMS:0.624575E-01 Conv:0.147199E-06 SLEqS3 Cycle: 121 Max:0.144636 RMS:0.624575E-01 Conv:0.147199E-06 Iteration 20 RMS(Cart)= 0.00050639 RMS(Int)= 0.06680691 SLEqS3 Cycle: 121 Max:0.142165 RMS:0.614616E-01 Conv:0.144636E-06 SLEqS3 Cycle: 121 Max:0.142163 RMS:0.614610E-01 Conv:0.144636E-06 Iteration 21 RMS(Cart)= 0.00049042 RMS(Int)= 0.06620872 SLEqS3 Cycle: 121 Max:0.139780 RMS:0.605040E-01 Conv:0.142163E-06 SLEqS3 Cycle: 121 Max:0.139780 RMS:0.605040E-01 Conv:0.142163E-06 Iteration 22 RMS(Cart)= 0.00047437 RMS(Int)= 0.06563417 SLEqS3 Cycle: 121 Max:0.137482 RMS:0.595840E-01 Conv:0.139780E-06 SLEqS3 Cycle: 121 Max:0.137482 RMS:0.595840E-01 Conv:0.139780E-06 Iteration 23 RMS(Cart)= 0.00045931 RMS(Int)= 0.06508170 SLEqS3 Cycle: 121 Max:0.135266 RMS:0.586997E-01 Conv:0.137482E-06 SLEqS3 Cycle: 121 Max:0.135266 RMS:0.586998E-01 Conv:0.137482E-06 Iteration 24 RMS(Cart)= 0.00044472 RMS(Int)= 0.06455040 SLEqS3 Cycle: 121 Max:0.133128 RMS:0.578494E-01 Conv:0.135266E-06 SLEqS3 Cycle: 121 Max:0.133128 RMS:0.578495E-01 Conv:0.135266E-06 Iteration 25 RMS(Cart)= 0.00043076 RMS(Int)= 0.06403922 SLEqS3 Cycle: 121 Max:0.131065 RMS:0.570317E-01 Conv:0.133128E-06 SLEqS3 Cycle: 121 Max:0.131065 RMS:0.570318E-01 Conv:0.133128E-06 Iteration 26 RMS(Cart)= 0.00041730 RMS(Int)= 0.06354727 SLEqS3 Cycle: 121 Max:0.129074 RMS:0.562451E-01 Conv:0.131065E-06 SLEqS3 Cycle: 121 Max:0.129074 RMS:0.562451E-01 Conv:0.131065E-06 Iteration 27 RMS(Cart)= 0.00040439 RMS(Int)= 0.06307360 SLEqS3 Cycle: 121 Max:0.127150 RMS:0.554877E-01 Conv:0.129074E-06 SLEqS3 Cycle: 121 Max:0.127150 RMS:0.554877E-01 Conv:0.129074E-06 Iteration 28 RMS(Cart)= 0.00039224 RMS(Int)= 0.06261707 SLEqS3 Cycle: 121 Max:0.125294 RMS:0.547590E-01 Conv:0.127150E-06 SLEqS3 Cycle: 121 Max:0.125294 RMS:0.547590E-01 Conv:0.127150E-06 Iteration 29 RMS(Cart)= 0.00038017 RMS(Int)= 0.06217735 SLEqS3 Cycle: 121 Max:0.123501 RMS:0.540579E-01 Conv:0.125294E-06 SLEqS3 Cycle: 121 Max:0.123502 RMS:0.540579E-01 Conv:0.125294E-06 Iteration 30 RMS(Cart)= 0.00036848 RMS(Int)= 0.06175374 SLEqS3 Cycle: 121 Max:0.121771 RMS:0.533829E-01 Conv:0.123502E-06 SLEqS3 Cycle: 121 Max:0.121771 RMS:0.533831E-01 Conv:0.123502E-06 Iteration 31 RMS(Cart)= 0.00035731 RMS(Int)= 0.06134542 SLEqS3 Cycle: 121 Max:0.120099 RMS:0.527332E-01 Conv:0.121771E-06 SLEqS3 Cycle: 121 Max:0.120099 RMS:0.527333E-01 Conv:0.121771E-06 Iteration 32 RMS(Cart)= 0.00034656 RMS(Int)= 0.06095170 SLEqS3 Cycle: 121 Max:0.118483 RMS:0.521071E-01 Conv:0.120099E-06 SLEqS3 Cycle: 121 Max:0.118483 RMS:0.521072E-01 Conv:0.120099E-06 Iteration 33 RMS(Cart)= 0.00033639 RMS(Int)= 0.06057174 SLEqS3 Cycle: 121 Max:0.116922 RMS:0.515042E-01 Conv:0.118483E-06 SLEqS3 Cycle: 121 Max:0.116922 RMS:0.515043E-01 Conv:0.118483E-06 Iteration 34 RMS(Cart)= 0.00032632 RMS(Int)= 0.06020522 SLEqS3 Cycle: 121 Max:0.115414 RMS:0.509235E-01 Conv:0.116922E-06 SLEqS3 Cycle: 121 Max:0.115414 RMS:0.509236E-01 Conv:0.116922E-06 Iteration 35 RMS(Cart)= 0.00031660 RMS(Int)= 0.05985156 SLEqS3 Cycle: 121 Max:0.113956 RMS:0.503640E-01 Conv:0.115414E-06 SLEqS3 Cycle: 121 Max:0.113956 RMS:0.503641E-01 Conv:0.115414E-06 Iteration 36 RMS(Cart)= 0.00030726 RMS(Int)= 0.05951018 SLEqS3 Cycle: 121 Max:0.112547 RMS:0.498249E-01 Conv:0.113956E-06 SLEqS3 Cycle: 121 Max:0.112547 RMS:0.498250E-01 Conv:0.113956E-06 Iteration 37 RMS(Cart)= 0.00029821 RMS(Int)= 0.05918060 SLEqS3 Cycle: 121 Max:0.111185 RMS:0.493054E-01 Conv:0.112547E-06 SLEqS3 Cycle: 121 Max:0.111185 RMS:0.493053E-01 Conv:0.112547E-06 Iteration 38 RMS(Cart)= 0.00028955 RMS(Int)= 0.05886223 SLEqS3 Cycle: 121 Max:0.109868 RMS:0.488044E-01 Conv:0.111185E-06 SLEqS3 Cycle: 121 Max:0.109868 RMS:0.488045E-01 Conv:0.111185E-06 Iteration 39 RMS(Cart)= 0.00028105 RMS(Int)= 0.05855476 SLEqS3 Cycle: 121 Max:0.108594 RMS:0.483216E-01 Conv:0.109868E-06 SLEqS3 Cycle: 121 Max:0.108594 RMS:0.483216E-01 Conv:0.109868E-06 Iteration 40 RMS(Cart)= 0.00027293 RMS(Int)= 0.05825764 SLEqS3 Cycle: 121 Max:0.107362 RMS:0.478560E-01 Conv:0.108594E-06 SLEqS3 Cycle: 121 Max:0.107362 RMS:0.478560E-01 Conv:0.108594E-06 Iteration 41 RMS(Cart)= 0.00026504 RMS(Int)= 0.05797049 SLEqS3 Cycle: 121 Max:0.106171 RMS:0.474070E-01 Conv:0.107362E-06 SLEqS3 Cycle: 121 Max:0.106171 RMS:0.474071E-01 Conv:0.107362E-06 Iteration 42 RMS(Cart)= 0.00025735 RMS(Int)= 0.05769297 SLEqS3 Cycle: 121 Max:0.105018 RMS:0.469738E-01 Conv:0.106171E-06 SLEqS3 Cycle: 121 Max:0.105018 RMS:0.469739E-01 Conv:0.106171E-06 Iteration 43 RMS(Cart)= 0.00025004 RMS(Int)= 0.05742457 SLEqS3 Cycle: 121 Max:0.103903 RMS:0.465558E-01 Conv:0.105018E-06 SLEqS3 Cycle: 121 Max:0.103903 RMS:0.465559E-01 Conv:0.105018E-06 Iteration 44 RMS(Cart)= 0.00024297 RMS(Int)= 0.05716491 SLEqS3 Cycle: 121 Max:0.102823 RMS:0.461523E-01 Conv:0.103903E-06 SLEqS3 Cycle: 121 Max:0.102823 RMS:0.461524E-01 Conv:0.103903E-06 Iteration 45 RMS(Cart)= 0.00023616 RMS(Int)= 0.05691364 SLEqS3 Cycle: 121 Max:0.101777 RMS:0.457627E-01 Conv:0.102823E-06 SLEqS3 Cycle: 121 Max:0.101777 RMS:0.457627E-01 Conv:0.102823E-06 Iteration 46 RMS(Cart)= 0.00022959 RMS(Int)= 0.05667038 SLEqS3 Cycle: 121 Max:0.100764 RMS:0.453864E-01 Conv:0.101777E-06 SLEqS3 Cycle: 121 Max:0.100764 RMS:0.453864E-01 Conv:0.101777E-06 Iteration 47 RMS(Cart)= 0.00022320 RMS(Int)= 0.05643487 SLEqS3 Cycle: 121 Max:0.997832E-01 RMS:0.450229E-01 Conv:0.100764E-06 SLEqS3 Cycle: 121 Max:0.997834E-01 RMS:0.450230E-01 Conv:0.100764E-06 Iteration 48 RMS(Cart)= 0.00021704 RMS(Int)= 0.05620679 SLEqS3 Cycle: 121 Max:0.988330E-01 RMS:0.446717E-01 Conv:0.997834E-07 SLEqS3 Cycle: 121 Max:0.988331E-01 RMS:0.446718E-01 Conv:0.997834E-07 Iteration 49 RMS(Cart)= 0.00021110 RMS(Int)= 0.05598582 SLEqS3 Cycle: 121 Max:0.979118E-01 RMS:0.443322E-01 Conv:0.988331E-07 SLEqS3 Cycle: 121 Max:0.979122E-01 RMS:0.443324E-01 Conv:0.988331E-07 Iteration 50 RMS(Cart)= 0.00020536 RMS(Int)= 0.05577168 SLEqS3 Cycle: 121 Max:0.970194E-01 RMS:0.440041E-01 Conv:0.979122E-07 SLEqS3 Cycle: 121 Max:0.970199E-01 RMS:0.440042E-01 Conv:0.979122E-07 Iteration 51 RMS(Cart)= 0.00019983 RMS(Int)= 0.05556409 SLEqS3 Cycle: 121 Max:0.961541E-01 RMS:0.436869E-01 Conv:0.970196E-07 SLEqS3 Cycle: 121 Max:0.961540E-01 RMS:0.436868E-01 Conv:0.970196E-07 Iteration 52 RMS(Cart)= 0.00019451 RMS(Int)= 0.05536276 SLEqS3 Cycle: 121 Max:0.953147E-01 RMS:0.433798E-01 Conv:0.961540E-07 SLEqS3 Cycle: 121 Max:0.953149E-01 RMS:0.433799E-01 Conv:0.961540E-07 Iteration 53 RMS(Cart)= 0.00018925 RMS(Int)= 0.05516757 SLEqS3 Cycle: 121 Max:0.945010E-01 RMS:0.430830E-01 Conv:0.953149E-07 SLEqS3 Cycle: 121 Max:0.945012E-01 RMS:0.430830E-01 Conv:0.953149E-07 Iteration 54 RMS(Cart)= 0.00018424 RMS(Int)= 0.05497821 SLEqS3 Cycle: 121 Max:0.937112E-01 RMS:0.427955E-01 Conv:0.945012E-07 SLEqS3 Cycle: 121 Max:0.937113E-01 RMS:0.427956E-01 Conv:0.945012E-07 Iteration 55 RMS(Cart)= 0.00017949 RMS(Int)= 0.05479436 SLEqS3 Cycle: 121 Max:0.929448E-01 RMS:0.425173E-01 Conv:0.937113E-07 SLEqS3 Cycle: 121 Max:0.929450E-01 RMS:0.425173E-01 Conv:0.937113E-07 Iteration 56 RMS(Cart)= 0.00017479 RMS(Int)= 0.05461591 SLEqS3 Cycle: 121 Max:0.922011E-01 RMS:0.422479E-01 Conv:0.929450E-07 SLEqS3 Cycle: 121 Max:0.922012E-01 RMS:0.422479E-01 Conv:0.929450E-07 Iteration 57 RMS(Cart)= 0.00017025 RMS(Int)= 0.05444266 SLEqS3 Cycle: 121 Max:0.914791E-01 RMS:0.419869E-01 Conv:0.922012E-07 SLEqS3 Cycle: 121 Max:0.914793E-01 RMS:0.419870E-01 Conv:0.922012E-07 Iteration 58 RMS(Cart)= 0.00016586 RMS(Int)= 0.05427440 SLEqS3 Cycle: 121 Max:0.907765E-01 RMS:0.417336E-01 Conv:0.914792E-07 SLEqS3 Cycle: 121 Max:0.907782E-01 RMS:0.417342E-01 Conv:0.914792E-07 Iteration 59 RMS(Cart)= 0.00016162 RMS(Int)= 0.05411094 SLEqS3 Cycle: 121 Max:0.900974E-01 RMS:0.414893E-01 Conv:0.907782E-07 SLEqS3 Cycle: 121 Max:0.900975E-01 RMS:0.414894E-01 Conv:0.907782E-07 Iteration 60 RMS(Cart)= 0.00015749 RMS(Int)= 0.05395214 SLEqS3 Cycle: 121 Max:0.894362E-01 RMS:0.412520E-01 Conv:0.900975E-07 SLEqS3 Cycle: 121 Max:0.894363E-01 RMS:0.412520E-01 Conv:0.900975E-07 Iteration 61 RMS(Cart)= 0.00015351 RMS(Int)= 0.05379779 SLEqS3 Cycle: 121 Max:0.887937E-01 RMS:0.410219E-01 Conv:0.894363E-07 SLEqS3 Cycle: 121 Max:0.887938E-01 RMS:0.410219E-01 Conv:0.894363E-07 Iteration 62 RMS(Cart)= 0.00014966 RMS(Int)= 0.05364775 SLEqS3 Cycle: 121 Max:0.881695E-01 RMS:0.407988E-01 Conv:0.887938E-07 SLEqS3 Cycle: 121 Max:0.881696E-01 RMS:0.407988E-01 Conv:0.887938E-07 Iteration 63 RMS(Cart)= 0.00014592 RMS(Int)= 0.05350186 SLEqS3 Cycle: 121 Max:0.875625E-01 RMS:0.405823E-01 Conv:0.881696E-07 SLEqS3 Cycle: 121 Max:0.875626E-01 RMS:0.405823E-01 Conv:0.881696E-07 Iteration 64 RMS(Cart)= 0.00014236 RMS(Int)= 0.05335991 SLEqS3 Cycle: 121 Max:0.869721E-01 RMS:0.403721E-01 Conv:0.875626E-07 SLEqS3 Cycle: 121 Max:0.869722E-01 RMS:0.403722E-01 Conv:0.875626E-07 Iteration 65 RMS(Cart)= 0.00013893 RMS(Int)= 0.05322175 SLEqS3 Cycle: 121 Max:0.863980E-01 RMS:0.401682E-01 Conv:0.869722E-07 SLEqS3 Cycle: 121 Max:0.863981E-01 RMS:0.401682E-01 Conv:0.869722E-07 Iteration 66 RMS(Cart)= 0.00013555 RMS(Int)= 0.05308729 SLEqS3 Cycle: 121 Max:0.858395E-01 RMS:0.399702E-01 Conv:0.863981E-07 SLEqS3 Cycle: 121 Max:0.858396E-01 RMS:0.399703E-01 Conv:0.863981E-07 Iteration 67 RMS(Cart)= 0.00013227 RMS(Int)= 0.05295642 SLEqS3 Cycle: 121 Max:0.852960E-01 RMS:0.397779E-01 Conv:0.858396E-07 SLEqS3 Cycle: 121 Max:0.852962E-01 RMS:0.397780E-01 Conv:0.858396E-07 Iteration 68 RMS(Cart)= 0.00012914 RMS(Int)= 0.05282895 SLEqS3 Cycle: 121 Max:0.847671E-01 RMS:0.395911E-01 Conv:0.852962E-07 SLEqS3 Cycle: 121 Max:0.847671E-01 RMS:0.395912E-01 Conv:0.852962E-07 Iteration 69 RMS(Cart)= 0.00012610 RMS(Int)= 0.05270479 SLEqS3 Cycle: 121 Max:0.842522E-01 RMS:0.394097E-01 Conv:0.847672E-07 SLEqS3 Cycle: 121 Max:0.842523E-01 RMS:0.394097E-01 Conv:0.847672E-07 Iteration 70 RMS(Cart)= 0.00012310 RMS(Int)= 0.05258385 SLEqS3 Cycle: 121 Max:0.837511E-01 RMS:0.392333E-01 Conv:0.842523E-07 SLEqS3 Cycle: 121 Max:0.837509E-01 RMS:0.392333E-01 Conv:0.842523E-07 Iteration 71 RMS(Cart)= 0.00012026 RMS(Int)= 0.05246597 SLEqS3 Cycle: 121 Max:0.832625E-01 RMS:0.390618E-01 Conv:0.837509E-07 SLEqS3 Cycle: 121 Max:0.832626E-01 RMS:0.390618E-01 Conv:0.837509E-07 Iteration 72 RMS(Cart)= 0.00011748 RMS(Int)= 0.05235108 SLEqS3 Cycle: 121 Max:0.827868E-01 RMS:0.388950E-01 Conv:0.832626E-07 SLEqS3 Cycle: 121 Max:0.827869E-01 RMS:0.388950E-01 Conv:0.832626E-07 Iteration 73 RMS(Cart)= 0.00011478 RMS(Int)= 0.05223906 SLEqS3 Cycle: 121 Max:0.823232E-01 RMS:0.387328E-01 Conv:0.827869E-07 SLEqS3 Cycle: 121 Max:0.823233E-01 RMS:0.387328E-01 Conv:0.827869E-07 Iteration 74 RMS(Cart)= 0.00011219 RMS(Int)= 0.05212980 SLEqS3 Cycle: 121 Max:0.818713E-01 RMS:0.385749E-01 Conv:0.823233E-07 SLEqS3 Cycle: 121 Max:0.818714E-01 RMS:0.385749E-01 Conv:0.823233E-07 Iteration 75 RMS(Cart)= 0.00010968 RMS(Int)= 0.05202321 SLEqS3 Cycle: 121 Max:0.814309E-01 RMS:0.384213E-01 Conv:0.818714E-07 SLEqS3 Cycle: 121 Max:0.814310E-01 RMS:0.384213E-01 Conv:0.818714E-07 Iteration 76 RMS(Cart)= 0.00010721 RMS(Int)= 0.05191923 SLEqS3 Cycle: 121 Max:0.810015E-01 RMS:0.382718E-01 Conv:0.814310E-07 SLEqS3 Cycle: 121 Max:0.810015E-01 RMS:0.382718E-01 Conv:0.814310E-07 Iteration 77 RMS(Cart)= 0.00010483 RMS(Int)= 0.05181775 SLEqS3 Cycle: 121 Max:0.805826E-01 RMS:0.381262E-01 Conv:0.810016E-07 SLEqS3 Cycle: 121 Max:0.805827E-01 RMS:0.381262E-01 Conv:0.810016E-07 Iteration 78 RMS(Cart)= 0.00010254 RMS(Int)= 0.05171869 SLEqS3 Cycle: 121 Max:0.801744E-01 RMS:0.379844E-01 Conv:0.805827E-07 SLEqS3 Cycle: 121 Max:0.801742E-01 RMS:0.379844E-01 Conv:0.805827E-07 Iteration 79 RMS(Cart)= 0.00010028 RMS(Int)= 0.05162199 SLEqS3 Cycle: 121 Max:0.797756E-01 RMS:0.378462E-01 Conv:0.801742E-07 SLEqS3 Cycle: 121 Max:0.797756E-01 RMS:0.378463E-01 Conv:0.801742E-07 Iteration 80 RMS(Cart)= 0.00009812 RMS(Int)= 0.05152755 SLEqS3 Cycle: 121 Max:0.793865E-01 RMS:0.377116E-01 Conv:0.797756E-07 SLEqS3 Cycle: 121 Max:0.793866E-01 RMS:0.377117E-01 Conv:0.797756E-07 Iteration 81 RMS(Cart)= 0.00009601 RMS(Int)= 0.05143530 SLEqS3 Cycle: 121 Max:0.790069E-01 RMS:0.375805E-01 Conv:0.793866E-07 SLEqS3 Cycle: 121 Max:0.790069E-01 RMS:0.375805E-01 Conv:0.793866E-07 Iteration 82 RMS(Cart)= 0.00009397 RMS(Int)= 0.05134517 SLEqS3 Cycle: 121 Max:0.786362E-01 RMS:0.374526E-01 Conv:0.790069E-07 SLEqS3 Cycle: 121 Max:0.786362E-01 RMS:0.374526E-01 Conv:0.790069E-07 Iteration 83 RMS(Cart)= 0.00009198 RMS(Int)= 0.05125710 SLEqS3 Cycle: 121 Max:0.782742E-01 RMS:0.373279E-01 Conv:0.786362E-07 SLEqS3 Cycle: 121 Max:0.782743E-01 RMS:0.373279E-01 Conv:0.786362E-07 Iteration 84 RMS(Cart)= 0.00009005 RMS(Int)= 0.05117102 SLEqS3 Cycle: 121 Max:0.779209E-01 RMS:0.372063E-01 Conv:0.782743E-07 SLEqS3 Cycle: 121 Max:0.779209E-01 RMS:0.372064E-01 Conv:0.782743E-07 Iteration 85 RMS(Cart)= 0.00008814 RMS(Int)= 0.05108691 SLEqS3 Cycle: 121 Max:0.775758E-01 RMS:0.370878E-01 Conv:0.779209E-07 SLEqS3 Cycle: 121 Max:0.775759E-01 RMS:0.370878E-01 Conv:0.779209E-07 Iteration 86 RMS(Cart)= 0.00008628 RMS(Int)= 0.05100470 SLEqS3 Cycle: 121 Max:0.772387E-01 RMS:0.369722E-01 Conv:0.775759E-07 SLEqS3 Cycle: 121 Max:0.772387E-01 RMS:0.369722E-01 Conv:0.775759E-07 Iteration 87 RMS(Cart)= 0.00008451 RMS(Int)= 0.05092431 SLEqS3 Cycle: 121 Max:0.769092E-01 RMS:0.368593E-01 Conv:0.772387E-07 SLEqS3 Cycle: 121 Max:0.769093E-01 RMS:0.368593E-01 Conv:0.772387E-07 Iteration 88 RMS(Cart)= 0.00008279 RMS(Int)= 0.05084567 SLEqS3 Cycle: 121 Max:0.765872E-01 RMS:0.367491E-01 Conv:0.769093E-07 SLEqS3 Cycle: 121 Max:0.765873E-01 RMS:0.367491E-01 Conv:0.769093E-07 Iteration 89 RMS(Cart)= 0.00008111 RMS(Int)= 0.05076874 SLEqS3 Cycle: 121 Max:0.762726E-01 RMS:0.366416E-01 Conv:0.765873E-07 SLEqS3 Cycle: 121 Max:0.762726E-01 RMS:0.366416E-01 Conv:0.765873E-07 Iteration 90 RMS(Cart)= 0.00007946 RMS(Int)= 0.05069349 SLEqS3 Cycle: 121 Max:0.759650E-01 RMS:0.365366E-01 Conv:0.762726E-07 SLEqS3 Cycle: 121 Max:0.759651E-01 RMS:0.365367E-01 Conv:0.762726E-07 Iteration 91 RMS(Cart)= 0.00007784 RMS(Int)= 0.05061987 SLEqS3 Cycle: 121 Max:0.756644E-01 RMS:0.364342E-01 Conv:0.759651E-07 SLEqS3 Cycle: 121 Max:0.756644E-01 RMS:0.364342E-01 Conv:0.759651E-07 Iteration 92 RMS(Cart)= 0.00007628 RMS(Int)= 0.05054784 SLEqS3 Cycle: 121 Max:0.753704E-01 RMS:0.363341E-01 Conv:0.756644E-07 SLEqS3 Cycle: 121 Max:0.753704E-01 RMS:0.363341E-01 Conv:0.756644E-07 Iteration 93 RMS(Cart)= 0.00007476 RMS(Int)= 0.05047733 SLEqS3 Cycle: 121 Max:0.750828E-01 RMS:0.362363E-01 Conv:0.753704E-07 SLEqS3 Cycle: 121 Max:0.750829E-01 RMS:0.362363E-01 Conv:0.753704E-07 Iteration 94 RMS(Cart)= 0.00007328 RMS(Int)= 0.05040832 SLEqS3 Cycle: 121 Max:0.748016E-01 RMS:0.361408E-01 Conv:0.750829E-07 SLEqS3 Cycle: 121 Max:0.748016E-01 RMS:0.361408E-01 Conv:0.750829E-07 Iteration 95 RMS(Cart)= 0.00007184 RMS(Int)= 0.05034075 SLEqS3 Cycle: 121 Max:0.745264E-01 RMS:0.360475E-01 Conv:0.748016E-07 SLEqS3 Cycle: 121 Max:0.745264E-01 RMS:0.360475E-01 Conv:0.748016E-07 Iteration 96 RMS(Cart)= 0.00007045 RMS(Int)= 0.05027457 SLEqS3 Cycle: 121 Max:0.742570E-01 RMS:0.359562E-01 Conv:0.745264E-07 SLEqS3 Cycle: 121 Max:0.742571E-01 RMS:0.359562E-01 Conv:0.745264E-07 Iteration 97 RMS(Cart)= 0.00006910 RMS(Int)= 0.05020974 SLEqS3 Cycle: 121 Max:0.739934E-01 RMS:0.358669E-01 Conv:0.742571E-07 SLEqS3 Cycle: 121 Max:0.739934E-01 RMS:0.358670E-01 Conv:0.742571E-07 Iteration 98 RMS(Cart)= 0.00006779 RMS(Int)= 0.05014621 SLEqS3 Cycle: 121 Max:0.737352E-01 RMS:0.357797E-01 Conv:0.739934E-07 SLEqS3 Cycle: 121 Max:0.737352E-01 RMS:0.357797E-01 Conv:0.739934E-07 Iteration 99 RMS(Cart)= 0.00006651 RMS(Int)= 0.05008396 SLEqS3 Cycle: 121 Max:0.734822E-01 RMS:0.356942E-01 Conv:0.737352E-07 SLEqS3 Cycle: 121 Max:0.734824E-01 RMS:0.356943E-01 Conv:0.737352E-07 Iteration100 RMS(Cart)= 0.00006527 RMS(Int)= 0.05002295 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07565910 RMS(Int)= 0.07436543 Iteration 2 RMS(Cart)= 0.07436543 RMS(Int)= 0.00000001 SLEqS3 Cycle: 121 Max:0.815261E-08 RMS:0.309262E-08 Conv:0.149751E-13 SLEqS3 Cycle: 121 Max:0.861852E-08 RMS:0.327427E-08 Conv:0.149751E-13 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 2 IFail=0 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.43D-07 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64647 -0.00082 0.00252 -0.00300 -0.00018 2.64630 R2 5.88636 -0.00013 -0.16974 -0.25223 -0.39675 5.48961 R3 2.64647 -0.00082 0.00252 -0.00300 -0.00018 2.64630 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.189781 0.001800 NO RMS Displacement 0.150025 0.001200 NO Predicted change in Energy=-4.935652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.058121 0.189009 -0.000000 2 9 0 0.353473 -1.149496 -0.000000 3 9 0 -0.911952 2.965670 -0.000000 4 9 0 -1.323546 4.304176 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.400359 0.000000 3 F 2.904974 4.305334 0.000000 4 F 4.305334 5.705693 1.400359 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 -0.000000 1.452487 2 9 0 -0.000000 -0.000000 2.852846 3 9 0 0.000000 -0.000000 -1.452487 4 9 0 0.000000 -0.000000 -2.852846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2978122 1.2978122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 103.3969422455 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 103.3961344122 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.48D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157228606 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000229777 -0.000747236 -0.000000000 2 9 -0.000229254 0.000745536 0.000000000 3 9 -0.000229777 0.000747236 -0.000000000 4 9 0.000229254 -0.000745536 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747236 RMS 0.000450840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000779988 RMS 0.000416921 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.48D-05 DEPred=-4.94D-05 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 4.2426D-01 1.1903D+00 Trust test= 5.02D-01 RLast= 3.97D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27559 R2 0.00006 0.00033 R3 -0.18147 0.00006 0.27559 A1 0.00000 -0.00000 0.00000 0.00230 A2 -0.00000 -0.00000 -0.00000 -0.00000 0.00772 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00033 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.09412 0.45706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.29504845D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97842 0.02158 Iteration 1 RMS(Cart)= 0.00313581 RMS(Int)= 0.00000000 SLEqS3 Cycle: 121 Max:0.337506E-08 RMS:0.210831E-08 Conv:0.387385E-14 SLEqS3 Cycle: 121 Max:0.387537E-08 RMS:0.240207E-08 Conv:0.387385E-14 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.19D-07 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64630 -0.00078 0.00000 -0.00830 -0.00829 2.63800 R2 5.48961 0.00000 0.00856 0.00001 0.00857 5.49817 R3 2.64630 -0.00078 0.00000 -0.00830 -0.00829 2.63800 A1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.004095 0.001800 NO RMS Displacement 0.003136 0.001200 NO Predicted change in Energy=-6.476127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057454 0.186842 -0.000000 2 9 0 0.352850 -1.147469 -0.000000 3 9 0 -0.912618 2.967838 -0.000000 4 9 0 -1.322922 4.302149 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.395971 0.000000 3 F 2.909509 4.305480 0.000000 4 F 4.305480 5.701452 1.395971 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000000 -0.000000 1.454754 2 9 0 -0.000000 -0.000000 2.850726 3 9 0 -0.000000 -0.000000 -1.454754 4 9 0 -0.000000 -0.000000 -2.850726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2985095 1.2985095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 103.5712797567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 103.5704726043 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.35D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -399.157215180 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000710084 0.002309195 -0.000000000 2 9 0.000709187 -0.002306281 0.000000000 3 9 0.000710084 -0.002309195 0.000000000 4 9 -0.000709187 0.002306281 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309195 RMS 0.001393944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002412857 RMS 0.001289727 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 1.34D-05 DEPred=-6.48D-06 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.45D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.42099 R2 -0.00012 0.00033 R3 -0.03607 -0.00012 0.42099 A1 0.00000 0.00000 0.00000 0.00230 A2 -0.00000 -0.00000 -0.00000 0.00000 0.00772 A3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= -1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.38493 0.45706 RFO step: Lambda=-1.08750372D-07 EMin= 3.26622296D-04 Quartic linear search produced a step of -0.75312. Iteration 1 RMS(Cart)= 0.00721786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.28D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 0.00241 0.00624 0.00001 0.00626 2.64426 R2 5.49817 -0.00000 -0.00645 0.01824 0.01178 5.50996 R3 2.63800 0.00241 0.00624 0.00001 0.00626 2.64426 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.011614 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-1.657529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.056538 0.183862 -0.000000 2 9 0 0.354740 -1.153615 -0.000000 3 9 0 -0.913534 2.970818 -0.000000 4 9 0 -1.324812 4.308294 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399283 0.000000 3 F 2.915744 4.315028 0.000000 4 F 4.315028 5.714311 1.399283 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 1.457872 2 9 0 0.000000 -0.000000 2.857155 3 9 0 -0.000000 -0.000000 -1.457872 4 9 0 -0.000000 -0.000000 -2.857155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2927317 1.2927317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 103.3334519807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 103.3326466522 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.51D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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 (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (DLTG) (DLTG) (DLTU) (DLTU) (?A) (?A) (DLTG) (DLTG) (DLTU) (DLTU) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (?A) (?A) (SGG) (?A) (?A) (?A) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -399.157230137 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000001093 0.000003556 -0.000000000 2 9 -0.000001259 0.000004095 0.000000000 3 9 0.000001093 -0.000003556 0.000000000 4 9 0.000001259 -0.000004095 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004095 RMS 0.000002316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008004 RMS 0.000003794 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 8 7 9 DE= -1.53D-06 DEPred=-1.66D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 3.5676D-01 6.1664D-02 Trust test= 9.24D-01 RLast= 2.06D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41564 R2 -0.00073 0.00034 R3 -0.04142 -0.00073 0.41564 A1 0.00000 0.00000 0.00000 0.00230 A2 -0.00000 -0.00000 -0.00000 0.00000 0.00772 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= 1 -1 1 1 -1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.37422 0.45706 RFO step: Lambda=-1.87308453D-07 EMin= 3.32677154D-04 Quartic linear search produced a step of -0.04340. Iteration 1 RMS(Cart)= 0.00913319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.91D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64426 -0.00000 0.00009 -0.00015 -0.00006 2.64420 R2 5.50996 -0.00001 -0.00088 -0.02322 -0.02411 5.48585 R3 2.64426 -0.00000 0.00009 -0.00015 -0.00006 2.64420 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011576 0.001800 NO RMS Displacement 0.009133 0.001200 NO Predicted change in Energy=-9.673722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.058413 0.189958 -0.000000 2 9 0 0.352856 -1.147489 -0.000000 3 9 0 -0.911660 2.964721 -0.000000 4 9 0 -1.322928 4.302169 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399252 0.000000 3 F 2.902988 4.302241 0.000000 4 F 4.302241 5.701493 1.399252 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 1.451494 2 9 0 0.000000 -0.000000 2.850746 3 9 0 -0.000000 -0.000000 -1.451494 4 9 0 -0.000000 -0.000000 -2.850746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2996969 1.2996969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 103.4753111700 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 103.4745027498 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.43D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -399.157230194 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000003987 0.000012964 -0.000000000 2 9 0.000005028 -0.000016351 0.000000000 3 9 0.000003987 -0.000012964 0.000000000 4 9 -0.000005028 0.000016351 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016351 RMS 0.000008912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017106 RMS 0.000009241 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 DE= -5.65D-08 DEPred=-9.67D-08 R= 5.84D-01 Trust test= 5.84D-01 RLast= 2.41D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41734 R2 -0.00003 0.00048 R3 -0.03972 -0.00003 0.41734 A1 -0.00000 -0.00000 -0.00000 0.00230 A2 0.00000 -0.00000 0.00000 0.00000 0.00772 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A4 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= 0 1 -1 1 1 -1 1 1 Eigenvalues --- 0.00048 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.37761 0.45706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-2.77807854D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69305 0.30695 Iteration 1 RMS(Cart)= 0.00281397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.46D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64420 0.00002 0.00002 0.00003 0.00005 2.64425 R2 5.48585 0.00000 0.00740 -0.00000 0.00740 5.49325 R3 2.64420 0.00002 0.00002 0.00003 0.00005 2.64425 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003580 0.001800 NO RMS Displacement 0.002814 0.001200 NO Predicted change in Energy=-1.389044D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057837 0.188087 -0.000000 2 9 0 0.353438 -1.149383 -0.000000 3 9 0 -0.912235 2.966592 -0.000000 4 9 0 -1.323511 4.304063 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399277 0.000000 3 F 2.906904 4.306180 0.000000 4 F 4.306180 5.705457 1.399277 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 1.453452 2 9 0 0.000000 0.000000 2.852728 3 9 0 0.000000 0.000000 -1.453452 4 9 0 0.000000 0.000000 -2.852728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2975425 1.2975425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 103.4309087830 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 103.4301013143 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -399.157230207 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000000009 0.000000028 0.000000000 2 9 -0.000000045 0.000000148 -0.000000000 3 9 0.000000009 -0.000000028 -0.000000000 4 9 0.000000045 -0.000000148 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000148 RMS 0.000000064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000184 RMS 0.000000108 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 10 11 DE= -1.31D-08 DEPred=-1.39D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 7.40D-03 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41842 R2 -0.00002 0.00050 R3 -0.03864 -0.00002 0.41842 A1 0.00000 -0.00000 0.00000 0.00230 A2 -0.00000 0.00000 -0.00000 0.00000 0.00772 A3 0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A4 A3 0.00230 A4 0.00000 0.00772 ITU= 0 0 1 -1 1 1 -1 1 Eigenvalues --- 0.00050 0.00230 0.00230 0.00772 0.00772 Eigenvalues --- 0.37978 0.45706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-7.86517319D-13. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.95072 0.04928 0.00000 Iteration 1 RMS(Cart)= 0.00013798 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64425 -0.00000 -0.00000 0.00000 -0.00000 2.64425 R2 5.49325 -0.00000 -0.00036 -0.00000 -0.00036 5.49289 R3 2.64425 -0.00000 -0.00000 0.00000 -0.00000 2.64425 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-3.356024D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 -DE/DX = 0.0 ! ! R2 R(1,3) 2.9069 -DE/DX = 0.0 ! ! R3 R(3,4) 1.3993 -DE/DX = 0.0 ! ! A1 L(2,1,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,3,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,3,-1,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,3,4,-1,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057837 0.188087 -0.000000 2 9 0 0.353438 -1.149383 -0.000000 3 9 0 -0.912235 2.966592 -0.000000 4 9 0 -1.323511 4.304063 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399277 0.000000 3 F 2.906904 4.306180 0.000000 4 F 4.306180 5.705457 1.399277 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000000 1.453452 2 9 0 0.000000 -0.000000 2.852728 3 9 0 -0.000000 -0.000000 -1.453452 4 9 0 -0.000000 -0.000000 -2.852728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2975425 1.2975425 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.80017 -24.80017 -24.79991 -24.79991 -1.36941 Alpha occ. eigenvalues -- -1.36892 -1.12139 -1.11938 -0.62575 -0.61748 Alpha occ. eigenvalues -- -0.55760 -0.55760 -0.55645 -0.55645 -0.42588 Alpha occ. eigenvalues -- -0.42588 -0.42386 -0.42386 Alpha virt. eigenvalues -- -0.17311 -0.15493 0.09549 0.11955 0.15883 Alpha virt. eigenvalues -- 0.15883 0.16027 0.18906 0.18906 0.20460 Alpha virt. eigenvalues -- 0.23288 0.23288 0.26807 0.33064 0.33064 Alpha virt. eigenvalues -- 0.40294 0.50529 0.70696 1.14622 1.14622 Alpha virt. eigenvalues -- 1.16776 1.16776 1.17394 1.22697 1.29293 Alpha virt. eigenvalues -- 1.29293 1.32608 1.32608 1.41496 1.50575 Alpha virt. eigenvalues -- 1.54489 1.56526 1.64875 1.64875 1.65688 Alpha virt. eigenvalues -- 1.65688 1.82707 1.82707 1.82709 1.82709 Alpha virt. eigenvalues -- 1.85205 1.88678 2.04815 2.04815 2.04818 Alpha virt. eigenvalues -- 2.04818 2.05177 2.06556 2.53564 2.53564 Alpha virt. eigenvalues -- 2.53820 2.53820 3.37856 3.43067 6.10809 Alpha virt. eigenvalues -- 6.13402 6.13402 6.14741 6.14741 6.19969 Alpha virt. eigenvalues -- 6.19969 6.23083 6.23083 6.25966 6.52636 Alpha virt. eigenvalues -- 6.56338 8.82808 8.82808 8.82938 8.82938 Alpha virt. eigenvalues -- 8.87537 8.87537 8.87538 8.87538 9.00946 Alpha virt. eigenvalues -- 9.00946 9.00947 9.00947 9.27283 9.27283 Alpha virt. eigenvalues -- 9.27342 9.27342 9.38871 9.40032 9.68600 Alpha virt. eigenvalues -- 9.70165 66.58440 66.58477 66.69060 66.69834 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.913383 0.056130 0.027640 -0.003259 2 F 0.056130 8.953778 -0.003259 -0.000542 3 F 0.027640 -0.003259 8.913383 0.056130 4 F -0.003259 -0.000542 0.056130 8.953778 Mulliken charges: 1 1 F 0.006107 2 F -0.006107 3 F 0.006107 4 F -0.006107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.006107 2 F -0.006107 3 F 0.006107 4 F -0.006107 Electronic spatial extent (au): = 701.0508 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5124 YY= -19.5124 ZZ= -17.6710 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6138 YY= -0.6138 ZZ= 1.2276 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.0955 YYYY= -12.0955 ZZZZ= -554.3761 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -4.0318 XXZZ= -104.0035 YYZZ= -104.0035 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.034301013143D+02 E-N=-1.160581750993D+03 KE= 3.981892626151D+02 Symmetry AG KE= 1.716395524095D+02 Symmetry B1G KE= 9.807514351603D-30 Symmetry B2G KE= 1.370895043993D+01 Symmetry B3G KE= 1.370895043993D+01 Symmetry AU KE= 9.257383355621D-30 Symmetry B1U KE= 1.719246481536D+02 Symmetry B2U KE= 1.360358058609D+01 Symmetry B3U KE= 1.360358058609D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\F4\ESSELMAN\16-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\F4 F2 d imer linear with empirical dispersion\\0,1\F,-0.0578372599,0.188087020 6,0.\F,0.353438493,-1.1493834789,0.\F,-0.9122351201,2.9665924994,0.\F, -1.323510873,4.3040629989,0.\\Version=ES64L-G16RevC.01\State=1-SGG\HF= -399.1572302\RMSD=1.138e-09\RMSF=6.423e-08\Dipole=0.,0.,0.\Quadrupole= -0.3380754,0.7944206,-0.4563452,-0.3846138,0.,0.\PG=D*H [C*(F1F1.F1F1) ]\\@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 4 minutes 40.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 17:47:09 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" -------------------------------------------- F4 F2 dimer linear with empirical dispersion -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). F,0,-0.0578372599,0.1880870206,0. F,0,0.353438493,-1.1493834789,0. F,0,-0.9122351201,2.9665924994,0. F,0,-1.323510873,4.3040629989,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.9069 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.3993 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,3,4,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,1,3,-1,-2) 180.0 calculate D2E/DX2 analytically ! ! A4 L(1,3,4,-1,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.057837 0.188087 -0.000000 2 9 0 0.353438 -1.149383 -0.000000 3 9 0 -0.912235 2.966592 -0.000000 4 9 0 -1.323511 4.304063 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399277 0.000000 3 F 2.906904 4.306180 0.000000 4 F 4.306180 5.705457 1.399277 0.000000 Stoichiometry F4 Framework group D*H[C*(FF.FF)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 1.453452 2 9 0 0.000000 0.000000 2.852728 3 9 0 0.000000 0.000000 -1.453452 4 9 0 0.000000 0.000000 -2.852728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.2975425 1.2975425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 103.4309087830 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 103.4301013143 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 26 4 12 12 4 26 12 12 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 4 26 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385837/Gau-877226.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=32432409. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -399.157230207 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12283772D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32380280. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.80D-14 1.11D-08 XBig12= 1.94D+01 3.35D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.80D-14 1.11D-08 XBig12= 1.39D+01 1.17D+00. 9 vectors produced by pass 2 Test12= 1.80D-14 1.11D-08 XBig12= 5.48D-01 3.03D-01. 9 vectors produced by pass 3 Test12= 1.80D-14 1.11D-08 XBig12= 1.02D-02 2.89D-02. 9 vectors produced by pass 4 Test12= 1.80D-14 1.11D-08 XBig12= 1.37D-04 3.65D-03. 9 vectors produced by pass 5 Test12= 1.80D-14 1.11D-08 XBig12= 3.54D-06 4.35D-04. 5 vectors produced by pass 6 Test12= 1.80D-14 1.11D-08 XBig12= 1.86D-08 4.24D-05. 2 vectors produced by pass 7 Test12= 1.80D-14 1.11D-08 XBig12= 2.74D-11 1.21D-06. 1 vectors produced by pass 8 Test12= 1.80D-14 1.11D-08 XBig12= 3.09D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 13.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -24.80017 -24.80017 -24.79991 -24.79991 -1.36941 Alpha occ. eigenvalues -- -1.36892 -1.12139 -1.11938 -0.62575 -0.61748 Alpha occ. eigenvalues -- -0.55760 -0.55760 -0.55645 -0.55645 -0.42588 Alpha occ. eigenvalues -- -0.42588 -0.42386 -0.42386 Alpha virt. eigenvalues -- -0.17311 -0.15493 0.09549 0.11955 0.15883 Alpha virt. eigenvalues -- 0.15883 0.16027 0.18906 0.18906 0.20460 Alpha virt. eigenvalues -- 0.23288 0.23288 0.26807 0.33064 0.33064 Alpha virt. eigenvalues -- 0.40294 0.50529 0.70696 1.14622 1.14622 Alpha virt. eigenvalues -- 1.16776 1.16776 1.17394 1.22697 1.29293 Alpha virt. eigenvalues -- 1.29293 1.32608 1.32608 1.41496 1.50575 Alpha virt. eigenvalues -- 1.54489 1.56526 1.64875 1.64875 1.65688 Alpha virt. eigenvalues -- 1.65688 1.82707 1.82707 1.82709 1.82709 Alpha virt. eigenvalues -- 1.85205 1.88678 2.04815 2.04815 2.04818 Alpha virt. eigenvalues -- 2.04818 2.05177 2.06556 2.53564 2.53564 Alpha virt. eigenvalues -- 2.53820 2.53820 3.37856 3.43067 6.10809 Alpha virt. eigenvalues -- 6.13402 6.13402 6.14741 6.14741 6.19969 Alpha virt. eigenvalues -- 6.19969 6.23083 6.23083 6.25966 6.52636 Alpha virt. eigenvalues -- 6.56338 8.82808 8.82808 8.82938 8.82938 Alpha virt. eigenvalues -- 8.87537 8.87537 8.87538 8.87538 9.00946 Alpha virt. eigenvalues -- 9.00946 9.00947 9.00947 9.27283 9.27283 Alpha virt. eigenvalues -- 9.27342 9.27342 9.38871 9.40032 9.68600 Alpha virt. eigenvalues -- 9.70165 66.58440 66.58477 66.69060 66.69834 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.913383 0.056130 0.027640 -0.003259 2 F 0.056130 8.953778 -0.003259 -0.000542 3 F 0.027640 -0.003259 8.913383 0.056130 4 F -0.003259 -0.000542 0.056130 8.953778 Mulliken charges: 1 1 F 0.006107 2 F -0.006107 3 F 0.006107 4 F -0.006107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.006107 2 F -0.006107 3 F 0.006107 4 F -0.006107 APT charges: 1 1 F 0.002863 2 F -0.002863 3 F 0.002863 4 F -0.002863 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.002863 2 F -0.002863 3 F 0.002863 4 F -0.002863 Electronic spatial extent (au): = 701.0508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5124 YY= -19.5124 ZZ= -17.6710 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6138 YY= -0.6138 ZZ= 1.2276 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.0955 YYYY= -12.0955 ZZZZ= -554.3762 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0318 XXZZ= -104.0035 YYZZ= -104.0035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.034301013143D+02 E-N=-1.160581750781D+03 KE= 3.981892625920D+02 Symmetry AG KE= 1.716395523993D+02 Symmetry B1G KE= 2.552921316114D-29 Symmetry B2G KE= 1.370895044259D+01 Symmetry B3G KE= 1.370895044259D+01 Symmetry AU KE= 9.294069519453D-29 Symmetry B1U KE= 1.719246481372D+02 Symmetry B2U KE= 1.360358058516D+01 Symmetry B3U KE= 1.360358058516D+01 Exact polarizability: 8.499 -0.000 8.499 -0.000 0.000 24.684 Approx polarizability: 9.490 -0.000 9.490 0.000 0.000 39.295 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7378 -2.7378 0.0004 0.0004 0.0007 26.1715 Low frequencies --- 27.0778 27.0778 37.9618 Diagonal vibrational polarizability: 0.0006042 0.0006042 0.0003344 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 SGG PIU PIU Frequencies -- 26.1715 27.0778 27.0778 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0077 0.0082 0.0082 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.00 0.50 0.00 0.50 -0.00 0.50 -0.00 0.00 2 9 -0.00 -0.00 0.50 -0.00 -0.50 -0.00 -0.50 0.00 0.00 3 9 -0.00 0.00 -0.50 0.00 0.50 0.00 0.50 -0.00 -0.00 4 9 0.00 -0.00 -0.50 -0.00 -0.50 0.00 -0.50 0.00 -0.00 4 5 6 PIG PIG SGU Frequencies -- 37.9610 37.9610 1030.9441 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0161 0.0161 11.8970 IR Inten -- 0.0000 0.0000 0.0132 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.63 -0.00 0.63 -0.00 -0.00 0.00 0.00 0.50 2 9 -0.00 -0.32 0.00 -0.32 0.00 -0.00 -0.00 -0.00 -0.50 3 9 -0.00 -0.63 -0.00 -0.63 0.00 0.00 0.00 -0.00 0.50 4 9 0.00 0.32 0.00 0.32 -0.00 0.00 -0.00 0.00 -0.50 7 SGG Frequencies -- 1031.8015 Red. masses -- 18.9984 Frc consts -- 11.9168 IR Inten -- 0.0000 Atom AN X Y Z 1 9 0.00 0.00 0.50 2 9 -0.00 -0.00 -0.50 3 9 -0.00 0.00 -0.50 4 9 0.00 -0.00 0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 75.99361 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 1390.891762 1390.891762 X -0.000000 0.992626 -0.121218 Y -0.000000 0.121218 0.992626 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.06227 Rotational constant (GHZ): 1.297543 Zero-point vibrational energy 13272.5 (Joules/Mol) 3.17221 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.66 38.96 38.96 54.62 54.62 (Kelvin) 1483.30 1484.53 Zero-point correction= 0.005055 (Hartree/Particle) Thermal correction to Energy= 0.011855 Thermal correction to Enthalpy= 0.012799 Thermal correction to Gibbs Free Energy= -0.027779 Sum of electronic and zero-point Energies= -399.152175 Sum of electronic and thermal Energies= -399.145375 Sum of electronic and thermal Enthalpies= -399.144431 Sum of electronic and thermal Free Energies= -399.185010 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.439 15.573 85.405 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.592 1.987 17.449 Vibrational 5.958 10.605 29.056 Vibration 1 0.593 1.985 6.100 Vibration 2 0.593 1.984 6.033 Vibration 3 0.593 1.984 6.033 Vibration 4 0.594 1.982 5.363 Vibration 5 0.594 1.982 5.363 Q Log10(Q) Ln(Q) Total Bot 0.599207D+13 12.777577 29.421458 Total V=0 0.126714D+16 15.102825 34.775539 Vib (Bot) 0.961273D+02 1.982847 4.565674 Vib (Bot) 1 0.791268D+01 0.898324 2.068466 Vib (Bot) 2 0.764750D+01 0.883519 2.034378 Vib (Bot) 3 0.764750D+01 0.883519 2.034378 Vib (Bot) 4 0.545125D+01 0.736496 1.695846 Vib (Bot) 5 0.545125D+01 0.736496 1.695846 Vib (V=0) 0.203280D+05 4.308095 9.919755 Vib (V=0) 1 0.842846D+01 0.925748 2.131614 Vib (V=0) 2 0.816382D+01 0.911894 2.099713 Vib (V=0) 3 0.816382D+01 0.911894 2.099713 Vib (V=0) 4 0.597414D+01 0.776275 1.787439 Vib (V=0) 5 0.597414D+01 0.776275 1.787439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260387D+08 7.415620 17.075095 Rotational 0.239392D+04 3.379110 7.780689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000000011 0.000000037 0.000000000 2 9 -0.000000043 0.000000140 -0.000000000 3 9 0.000000011 -0.000000037 -0.000000000 4 9 0.000000043 -0.000000140 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000140 RMS 0.000000062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000186 RMS 0.000000105 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38223 R2 -0.00004 0.00049 R3 0.00016 -0.00004 0.38223 A1 0.00000 0.00000 -0.00000 0.00167 A2 0.00000 -0.00000 -0.00000 0.00017 0.00167 A3 -0.00000 -0.00000 0.00000 0.00000 0.00000 A4 0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 A4 A3 0.00152 A4 0.00016 0.00152 ITU= 0 Eigenvalues --- 0.00049 0.00136 0.00149 0.00168 0.00184 Eigenvalues --- 0.38208 0.38239 Angle between quadratic step and forces= 48.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014249 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64425 -0.00000 0.00000 -0.00000 -0.00000 2.64425 R2 5.49325 -0.00000 0.00000 -0.00038 -0.00038 5.49288 R3 2.64425 -0.00000 0.00000 -0.00000 -0.00000 2.64425 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.500165D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 -DE/DX = 0.0 ! ! R2 R(1,3) 2.9069 -DE/DX = 0.0 ! ! R3 R(3,4) 1.3993 -DE/DX = 0.0 ! ! A1 L(2,1,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,3,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,3,-1,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,3,4,-1,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.138942D+02 0.205890D+01 0.229084D+01 aniso 0.161850D+02 0.239837D+01 0.266854D+01 xx 0.989737D+01 0.146664D+01 0.163186D+01 yx -0.454697D+01 -0.673792D+00 -0.749695D+00 yy 0.232859D+02 0.345062D+01 0.383933D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.849917D+01 0.125945D+01 0.140132D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\F4\ESSELMAN\16-Jun-2026 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d, p) Freq\\F4 F2 dimer linear with empirical dispersion\\0,1\F,-0.057837 2599,0.1880870206,0.\F,0.353438493,-1.1493834789,0.\F,-0.9122351201,2. 9665924994,0.\F,-1.323510873,4.3040629989,0.\\Version=ES64L-G16RevC.01 \State=1-SGG\HF=-399.1572302\RMSD=7.798e-10\RMSF=6.197e-08\ZeroPoint=0 .0050552\Thermal=0.0118551\ETot=-399.1453751\HTot=-399.1444309\GTot=-3 99.1850095\Dipole=0.,0.,0.\DipoleDeriv=0.0009517,-0.002174,0.,-0.00217 4,0.0073529,0.,0.,0.,0.0002832,-0.0009517,0.002174,0.,0.002174,-0.0073 529,0.,0.,0.,-0.0002832,0.0009517,-0.002174,0.,-0.002174,0.0073529,0., 0.,0.,0.0002832,-0.0009517,0.002174,0.,0.002174,-0.0073529,0.,0.,0.,-0 .0002832\Polar=9.8973736,-4.5469729,23.2859424,0.,0.,8.4991673\Quadrup ole=-0.3380742,0.7944177,-0.4563435,-0.3846124,0.,0.\PG=D*H [C*(F1F1.F 1F1)]\NImag=0\\0.03356783,-0.10738957,0.34977659,0.,0.,0.00054525,-0.0 3333496,0.10729837,0.,0.03323428,0.10729837,-0.34927518,0.,-0.10731808 ,0.34923254,0.,0.,-0.00034042,0.,0.,0.00023369,-0.00031988,0.00012428, 0.,0.00008702,-0.00003308,0.,0.03356783,0.00012428,-0.00068581,0.,-0.0 0003308,0.00018441,0.,-0.10738957,0.34977659,0.,0.,-0.00028167,0.,0.,0 .00007684,0.,0.,0.00054525,0.00008702,-0.00003308,0.,0.00001365,0.0000 5278,0.,-0.03333496,0.10729837,0.,0.03323428,-0.00003308,0.00018441,0. ,0.00005278,-0.00014177,0.,0.10729837,-0.34927518,0.,-0.10731808,0.349 23254,0.,0.,0.00007684,0.,0.,0.00002988,0.,0.,-0.00034042,0.,0.,0.0002 3369\\0.00000001,-0.00000004,0.,0.00000004,-0.00000014,0.,-0.00000001, 0.00000004,0.,-0.00000004,0.00000014,0.\\\@ The archive entry for this job was punched. FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 17:47:13 2026.