Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385836/Gau-875046.inp" -scrdir="/scratch/webmo-1704971/385836/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 875048. 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). 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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 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 B1 F 1 B2 2 A1 F 3 B3 1 A2 2 D1 0 Variables: B1 1.39903 B2 2.76279 B3 1.40058 A1 100.27952 A2 178.99589 D1 180. Add virtual bond connecting atoms F3 and F1 Dist= 5.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.399 estimate D2E/DX2 ! ! R2 R(1,3) 2.7628 estimate D2E/DX2 ! ! R3 R(3,4) 1.4006 estimate D2E/DX2 ! ! A1 A(2,1,3) 100.2795 estimate D2E/DX2 ! ! A2 L(1,3,4,2,-1) 181.0041 estimate D2E/DX2 ! ! A3 L(1,3,4,2,-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 0.000000 0.000000 1.399029 3 9 0 2.718446 0.000000 -0.493022 4 9 0 4.091955 0.000000 -0.767067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399029 0.000000 3 F 2.762792 3.312070 0.000000 4 F 4.163231 4.629911 1.400581 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.815757 -1.494856 -0.000000 2 9 0 -0.425727 -2.139837 -0.000000 3 9 0 -0.000000 1.144758 0.000000 4 9 0 -0.390030 2.489936 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.3299595 1.8414799 1.7360744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.2515868244 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.2506457627 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.55D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622051 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.80188 -24.80100 -24.79695 -24.79650 -1.37073 Alpha occ. eigenvalues -- -1.36524 -1.12176 -1.11706 -0.62318 -0.61771 Alpha occ. eigenvalues -- -0.55848 -0.55810 -0.55354 -0.55341 -0.42641 Alpha occ. eigenvalues -- -0.42619 -0.42169 -0.42160 Alpha virt. eigenvalues -- -0.16633 -0.15978 0.08911 0.12238 0.14393 Alpha virt. eigenvalues -- 0.15627 0.17079 0.18937 0.19681 0.23222 Alpha virt. eigenvalues -- 0.23680 0.24967 0.26861 0.29737 0.35020 Alpha virt. eigenvalues -- 0.41424 0.42850 0.51885 1.14718 1.15569 Alpha virt. eigenvalues -- 1.16851 1.17164 1.19326 1.20930 1.29178 Alpha virt. eigenvalues -- 1.29477 1.30675 1.31540 1.34167 1.43047 Alpha virt. eigenvalues -- 1.54767 1.59412 1.64986 1.65744 1.65805 Alpha virt. eigenvalues -- 1.66886 1.82518 1.83070 1.83251 1.85476 Alpha virt. eigenvalues -- 1.86749 1.92971 2.04811 2.04825 2.05090 Alpha virt. eigenvalues -- 2.05202 2.05363 2.06909 2.53530 2.53785 Alpha virt. eigenvalues -- 2.53841 2.53933 3.37322 3.41285 6.04194 Alpha virt. eigenvalues -- 6.13428 6.14028 6.14856 6.15284 6.16786 Alpha virt. eigenvalues -- 6.20265 6.21699 6.21803 6.23238 6.53312 Alpha virt. eigenvalues -- 6.55143 8.82701 8.82897 8.83140 8.83283 Alpha virt. eigenvalues -- 8.87662 8.87884 8.87911 8.91174 9.00891 Alpha virt. eigenvalues -- 9.01253 9.01281 9.01758 9.27173 9.27328 Alpha virt. eigenvalues -- 9.27629 9.27661 9.38507 9.39206 9.68786 Alpha virt. eigenvalues -- 9.70062 66.58802 66.60304 66.68615 66.69897 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.878140 0.092703 0.010798 -0.001110 2 F 0.092703 8.914112 0.005486 -0.000050 3 F 0.010798 0.005486 8.890314 0.095855 4 F -0.001110 -0.000050 0.095855 8.910070 Mulliken charges: 1 1 F 0.019469 2 F -0.012251 3 F -0.002454 4 F -0.004764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.019469 2 F -0.012251 3 F -0.002454 4 F -0.004764 Electronic spatial extent (au): = 534.7169 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0042 Y= -0.0685 Z= -0.0000 Tot= 0.0686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7793 YY= -18.5422 ZZ= -19.5138 XY= 0.1296 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1658 YY= 0.4029 ZZ= -0.5687 XY= 0.1296 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3724 YYY= 2.7026 ZZZ= -0.0000 XYY= -2.1443 XXY= -0.9361 XXZ= -0.0000 XZZ= 0.0077 YZZ= -0.0380 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.0202 YYYY= -408.1348 ZZZZ= -12.0988 XXXY= 19.4660 XXXZ= 0.0000 YYYX= 18.2160 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -75.2673 XXZZ= -8.9065 YYZZ= -73.9220 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.2368 N-N= 1.092506457627D+02 E-N=-1.172257636717D+03 KE= 3.981858699601D+02 Symmetry A' KE= 3.708752864935D+02 Symmetry A" KE= 2.731058346663D+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 -0.000004813 -0.000000000 -0.000366172 2 9 -0.000026156 0.000000000 0.000395407 3 9 0.000099186 -0.000000000 -0.000054181 4 9 -0.000068217 -0.000000000 0.000024946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395407 RMS 0.000160516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394069 RMS 0.000167382 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 0.45782 R2 0.00000 0.02451 R3 0.00000 0.00000 0.45524 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00758 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00758 ITU= 0 Eigenvalues --- 0.00758 0.00758 0.02451 0.25000 0.45524 Eigenvalues --- 0.45782 RFO step: Lambda=-5.82930496D-07 EMin= 7.57818337D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283179 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64378 0.00039 0.00000 0.00086 0.00086 2.64464 R2 5.22092 0.00004 0.00000 0.00148 0.00148 5.22240 R3 2.64671 -0.00007 0.00000 -0.00016 -0.00016 2.64656 A1 1.75021 0.00007 0.00000 0.00029 0.00029 1.75050 A2 3.15912 -0.00003 0.00000 -0.00457 -0.00457 3.15455 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.005360 0.001800 NO RMS Displacement 0.002832 0.001200 NO Predicted change in Energy=-2.914652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000611 -0.000000 0.000193 2 9 0 0.000474 0.000000 1.399677 3 9 0 2.718080 -0.000000 -0.495858 4 9 0 4.092459 0.000000 -0.765071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399485 0.000000 3 F 2.763575 3.313373 0.000000 4 F 4.163995 4.629307 1.400498 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.819372 -1.493570 0.000000 2 9 0 -0.421502 -2.140710 0.000000 3 9 0 -0.000000 1.145743 -0.000000 4 9 0 -0.397869 2.488537 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2514348 1.8412995 1.7356562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.2332701818 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.2323294342 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.55D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001172 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622398 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000005829 -0.000000000 -0.000037509 2 9 -0.000022624 0.000000000 0.000062217 3 9 0.000040716 -0.000000000 -0.000033449 4 9 -0.000012264 0.000000000 0.000008741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062217 RMS 0.000027122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062929 RMS 0.000039594 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= -3.47D-07 DEPred=-2.91D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.89D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49868 R2 -0.02151 0.02229 R3 -0.00519 0.00393 0.45580 A1 -0.04032 -0.00439 0.00738 0.24134 A2 0.01168 0.00204 -0.00221 0.00396 0.00597 A3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00758 ITU= 0 0 Eigenvalues --- 0.00512 0.00758 0.02157 0.23539 0.45521 Eigenvalues --- 0.50678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.60348526D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25200 -1.25200 Iteration 1 RMS(Cart)= 0.00347108 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.99D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64464 0.00006 0.00108 -0.00068 0.00040 2.64504 R2 5.22240 0.00003 0.00185 0.00064 0.00249 5.22489 R3 2.64656 -0.00001 -0.00020 0.00012 -0.00008 2.64648 A1 1.75050 0.00006 0.00036 0.00011 0.00047 1.75096 A2 3.15455 -0.00002 -0.00572 0.00008 -0.00564 3.14891 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006640 0.001800 NO RMS Displacement 0.003471 0.001200 NO Predicted change in Energy=-1.301754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.001507 -0.000000 0.000670 2 9 0 0.000856 0.000000 1.400364 3 9 0 2.717791 0.000000 -0.499372 4 9 0 4.093262 0.000000 -0.762722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399696 0.000000 3 F 2.764891 3.315227 0.000000 4 F 4.165321 4.628901 1.400455 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.823592 -1.492260 0.000000 2 9 0 -0.416225 -2.141876 0.000000 3 9 0 0.000000 1.147119 0.000000 4 9 0 -0.407366 2.487017 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.1702076 1.8407304 1.7348826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.2125095220 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.2115692758 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.55D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001416 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622504 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.000005753 0.000000000 0.000113597 2 9 -0.000018507 -0.000000000 -0.000094642 3 9 0.000009918 -0.000000000 -0.000016548 4 9 0.000014341 0.000000000 -0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113597 RMS 0.000043609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096148 RMS 0.000046463 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= -1.06D-07 DEPred=-1.30D-07 R= 8.15D-01 Trust test= 8.15D-01 RLast= 6.19D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71400 R2 -0.03392 0.01928 R3 -0.04221 0.00634 0.46214 A1 -0.06159 -0.01019 0.01157 0.23020 A2 0.00313 0.00427 -0.00087 0.00807 0.00550 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00758 ITU= 0 0 0 Eigenvalues --- 0.00337 0.00758 0.01856 0.22362 0.45527 Eigenvalues --- 0.73029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.23220408D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.78305 -0.78305 0.00000 Iteration 1 RMS(Cart)= 0.00258265 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.97D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64504 -0.00010 0.00031 -0.00026 0.00005 2.64510 R2 5.22489 0.00003 0.00195 0.00077 0.00272 5.22761 R3 2.64648 0.00001 -0.00006 0.00004 -0.00002 2.64646 A1 1.75096 0.00005 0.00037 0.00014 0.00050 1.75147 A2 3.14891 -0.00001 -0.00442 0.00033 -0.00408 3.14483 A3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004940 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-6.161059D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.002338 -0.000000 0.001187 2 9 0 0.000797 0.000000 1.400908 3 9 0 2.717846 0.000000 -0.501986 4 9 0 4.094097 0.000000 -0.761169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399724 0.000000 3 F 2.766330 3.317131 0.000000 4 F 4.166769 4.629220 1.400444 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.826495 -1.491592 0.000000 2 9 0 -0.412411 -2.143007 0.000000 3 9 0 0.000000 1.148387 -0.000000 4 9 0 -0.414084 2.486213 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.1192724 1.8397856 1.7338748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.1924169446 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.1914772507 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.55D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000996 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622544 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 -0.000004628 0.000000000 0.000133408 2 9 -0.000015200 -0.000000000 -0.000119042 3 9 0.000001496 -0.000000000 -0.000006904 4 9 0.000018333 0.000000000 -0.000007462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133408 RMS 0.000052172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120600 RMS 0.000053688 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= -3.95D-08 DEPred=-6.16D-08 R= 6.41D-01 Trust test= 6.41D-01 RLast= 4.93D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.71215 R2 -0.01979 0.01432 R3 -0.04329 0.00423 0.46255 A1 -0.03629 -0.01942 0.00782 0.21301 A2 -0.01389 0.00559 0.00207 0.01063 0.00756 A3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.00758 ITU= 0 0 0 0 Eigenvalues --- 0.00264 0.00758 0.01586 0.21288 0.45527 Eigenvalues --- 0.72296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.08189977D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.95519 -0.95519 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00232808 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.18D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64510 -0.00012 0.00005 -0.00015 -0.00010 2.64500 R2 5.22761 0.00002 0.00260 0.00102 0.00361 5.23122 R3 2.64646 0.00002 -0.00002 0.00002 0.00000 2.64646 A1 1.75147 0.00004 0.00048 0.00019 0.00067 1.75214 A2 3.14483 0.00000 -0.00390 0.00070 -0.00320 3.14163 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004124 0.001800 NO RMS Displacement 0.002328 0.001200 NO Predicted change in Energy=-5.409538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.003279 -0.000000 0.001815 2 9 0 0.000180 0.000000 1.401484 3 9 0 2.718328 0.000000 -0.504168 4 9 0 4.095173 0.000000 -0.760191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399673 0.000000 3 F 2.768243 3.319615 0.000000 4 F 4.168689 4.630530 1.400446 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.828590 -1.491492 -0.000000 2 9 0 -0.409455 -2.144431 0.000000 3 9 0 0.000000 1.149835 -0.000000 4 9 0 -0.419136 2.486088 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0877700 1.8381532 1.7323205 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.1657675227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.1648285806 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000741 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622582 A.U. after 6 cycles NFock= 6 Conv=0.86D-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 -0.000002168 0.000000000 0.000095045 2 9 -0.000011919 -0.000000000 -0.000085041 3 9 0.000001641 0.000000000 -0.000000146 4 9 0.000012446 -0.000000000 -0.000009857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095045 RMS 0.000037268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086636 RMS 0.000039447 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-08 DEPred=-5.41D-08 R= 7.12D-01 Trust test= 7.12D-01 RLast= 4.88D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50781 R2 0.00144 0.01063 R3 -0.00872 0.00074 0.45670 A1 0.00242 -0.02651 0.00149 0.19964 A2 -0.00262 0.00439 0.00023 0.00934 0.00982 A3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.00758 ITU= 0 0 0 0 0 Eigenvalues --- 0.00245 0.00758 0.01395 0.20365 0.45527 Eigenvalues --- 0.50929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.97034137D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.74875 -0.74875 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187396 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64500 -0.00009 -0.00007 -0.00012 -0.00019 2.64481 R2 5.23122 0.00002 0.00271 0.00112 0.00383 5.23505 R3 2.64646 0.00001 0.00000 0.00002 0.00002 2.64648 A1 1.75214 0.00003 0.00050 0.00023 0.00073 1.75287 A2 3.14163 0.00001 -0.00240 0.00132 -0.00108 3.14055 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002338 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-4.485193D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.004105 -0.000000 0.002403 2 9 0 -0.001058 0.000000 1.401972 3 9 0 2.719273 0.000000 -0.505145 4 9 0 4.096291 0.000000 -0.760290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399573 0.000000 3 F 2.770269 3.322242 0.000000 4 F 4.170724 4.632887 1.400456 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.829003 -1.492194 -0.000000 2 9 0 -0.408522 -2.145902 0.000000 3 9 0 0.000000 1.151127 -0.000000 4 9 0 -0.420480 2.486969 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0909476 1.8360091 1.7304265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.1364788785 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.1355407591 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000183 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622639 A.U. after 6 cycles NFock= 6 Conv=0.35D-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 0.000001519 0.000000000 0.000020846 2 9 -0.000009633 -0.000000000 -0.000013710 3 9 0.000007771 0.000000000 0.000001985 4 9 0.000000343 -0.000000000 -0.000009121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020846 RMS 0.000008491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028764 RMS 0.000015646 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.67D-08 DEPred=-4.49D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.05D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52518 R2 0.00883 0.00866 R3 -0.01169 -0.00046 0.45720 A1 0.03156 -0.03152 -0.00333 0.18929 A2 0.02610 0.00184 -0.00464 0.00595 0.00944 A3 0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00758 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00217 0.00758 0.00876 0.19205 0.45526 Eigenvalues --- 0.53154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.90541265D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.98216 -0.98216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00248847 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.13D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64481 -0.00002 -0.00019 -0.00002 -0.00020 2.64460 R2 5.23505 0.00001 0.00376 0.00056 0.00432 5.23937 R3 2.64648 0.00000 0.00002 0.00000 0.00002 2.64650 A1 1.75287 0.00003 0.00072 0.00015 0.00087 1.75375 A2 3.14055 0.00002 -0.00106 0.00209 0.00103 3.14158 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003764 0.001800 NO RMS Displacement 0.002488 0.001200 NO Predicted change in Energy=-4.452720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.004859 -0.000000 0.002974 2 9 0 -0.003050 0.000000 1.402437 3 9 0 2.720770 0.000000 -0.504961 4 9 0 4.097539 0.000000 -0.761509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399464 0.000000 3 F 2.772553 3.325262 0.000000 4 F 4.173021 4.636539 1.400467 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.827731 -1.493749 -0.000000 2 9 0 -0.409610 -2.147573 0.000000 3 9 0 -0.000000 1.152364 -0.000000 4 9 0 -0.418121 2.488958 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.1288938 1.8331645 1.7280245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.1012003944 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.1002632375 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000375 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622723 A.U. after 6 cycles NFock= 6 Conv=0.57D-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 0.000006868 -0.000000000 -0.000059301 2 9 -0.000008344 0.000000000 0.000064839 3 9 0.000014188 0.000000000 0.000000767 4 9 -0.000012711 -0.000000000 -0.000006305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064839 RMS 0.000026205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063221 RMS 0.000029025 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 1 2 3 4 5 6 7 DE= -8.47D-08 DEPred=-4.45D-08 R= 1.90D+00 Trust test= 1.90D+00 RLast= 4.53D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.79160 R2 0.00015 0.00852 R3 -0.05755 0.00104 0.46510 A1 0.05008 -0.03441 -0.00644 0.18270 A2 0.03935 0.00010 -0.00690 0.00247 0.00649 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.00758 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00449 0.00758 0.18526 0.45527 Eigenvalues --- 0.80754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.17390791D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.94912 -0.94912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00300333 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64460 0.00006 -0.00019 0.00008 -0.00011 2.64449 R2 5.23937 0.00000 0.00410 -0.00044 0.00366 5.24302 R3 2.64650 -0.00001 0.00002 -0.00001 0.00001 2.64651 A1 1.75375 0.00003 0.00083 -0.00001 0.00082 1.75457 A2 3.14158 0.00002 0.00098 0.00187 0.00285 3.14442 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004252 0.001800 NO RMS Displacement 0.003002 0.001200 NO Predicted change in Energy=-3.586966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.005325 -0.000000 0.003374 2 9 0 -0.005299 0.000000 1.402778 3 9 0 2.722436 0.000000 -0.503684 4 9 0 4.098590 0.000000 -0.763528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399404 0.000000 3 F 2.774489 3.327933 0.000000 4 F 4.174956 4.640560 1.400471 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.825122 -1.495716 -0.000000 2 9 0 -0.412415 -2.149041 0.000000 3 9 0 0.000000 1.153238 -0.000000 4 9 0 -0.412707 2.491519 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.1911362 1.8303552 1.7257317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.0685267803 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.0675904789 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000828 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622820 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 0.000012490 -0.000000000 -0.000104461 2 9 -0.000008421 0.000000000 0.000110017 3 9 0.000015746 0.000000000 -0.000002705 4 9 -0.000019815 -0.000000000 -0.000002852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110017 RMS 0.000044627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108410 RMS 0.000046338 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -9.68D-08 DEPred=-3.59D-08 R= 2.70D+00 Trust test= 2.70D+00 RLast= 4.71D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.94552 R2 -0.01150 0.00929 R3 -0.08403 0.00302 0.46965 A1 0.05543 -0.03641 -0.00733 0.17714 A2 0.02091 0.00003 -0.00372 -0.00217 0.00334 A3 -0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00758 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00294 0.00758 0.18058 0.45527 Eigenvalues --- 0.96457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.31676680D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.88023 -0.88023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00295189 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64449 0.00011 -0.00010 0.00013 0.00003 2.64452 R2 5.24302 -0.00000 0.00322 -0.00077 0.00245 5.24547 R3 2.64651 -0.00002 0.00001 -0.00002 -0.00001 2.64650 A1 1.75457 0.00003 0.00072 -0.00004 0.00068 1.75525 A2 3.14442 0.00001 0.00251 0.00101 0.00351 3.14794 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004102 0.001800 NO RMS Displacement 0.002951 0.001200 NO Predicted change in Energy=-2.658398D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.005471 -0.000000 0.003574 2 9 0 -0.007321 0.000000 1.402990 3 9 0 2.723896 -0.000000 -0.501925 4 9 0 4.099297 0.000000 -0.765698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399418 0.000000 3 F 2.775784 3.329902 0.000000 4 F 4.176230 4.644084 1.400465 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.822111 -1.497535 -0.000000 2 9 0 -0.415829 -2.150125 -0.000000 3 9 0 -0.000000 1.153711 0.000000 4 9 0 -0.406282 2.493949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2575311 1.8281096 1.7239513 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.0434082150 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.0424725328 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000970 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622910 A.U. after 6 cycles NFock= 6 Conv=0.83D-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 0.000016972 -0.000000000 -0.000095875 2 9 -0.000009251 0.000000000 0.000102486 3 9 0.000010132 -0.000000000 -0.000006237 4 9 -0.000017853 -0.000000000 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102486 RMS 0.000041362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100902 RMS 0.000043354 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -8.97D-08 DEPred=-2.66D-08 R= 3.37D+00 Trust test= 3.37D+00 RLast= 4.34D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.77067 R2 -0.00880 0.00990 R3 -0.05395 0.00252 0.46448 A1 0.03183 -0.03719 -0.00323 0.17132 A2 -0.00372 0.00137 0.00048 -0.00813 0.00271 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00758 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00152 0.00253 0.00758 0.17801 0.45527 Eigenvalues --- 0.78175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-2.97091900D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.57064 -0.57064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00181543 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.92D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64452 0.00010 0.00001 0.00012 0.00013 2.64465 R2 5.24547 -0.00001 0.00140 -0.00059 0.00081 5.24628 R3 2.64650 -0.00002 -0.00001 -0.00002 -0.00003 2.64647 A1 1.75525 0.00003 0.00039 0.00004 0.00042 1.75567 A2 3.14794 0.00000 0.00201 0.00040 0.00241 3.15035 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002607 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-1.485465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.005354 -0.000000 0.003597 2 9 0 -0.008475 0.000000 1.403081 3 9 0 2.724677 0.000000 -0.500659 4 9 0 4.099553 0.000000 -0.767078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399488 0.000000 3 F 2.776210 3.330817 0.000000 4 F 4.176626 4.646018 1.400452 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.820110 -1.498498 0.000000 2 9 0 -0.418138 -2.150653 0.000000 3 9 0 0.000000 1.153814 -0.000000 4 9 0 -0.401972 2.495337 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2998376 1.8270171 1.7231167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.0314461847 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.0305107636 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000643 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622965 A.U. after 6 cycles NFock= 6 Conv=0.59D-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 0.000018795 -0.000000000 -0.000045720 2 9 -0.000009877 0.000000000 0.000053400 3 9 0.000000172 -0.000000000 -0.000007616 4 9 -0.000009090 -0.000000000 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053400 RMS 0.000021473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051837 RMS 0.000024696 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 4 5 6 7 8 9 10 DE= -5.50D-08 DEPred=-1.49D-08 R= 3.70D+00 Trust test= 3.70D+00 RLast= 2.58D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53229 R2 0.01200 0.00951 R3 -0.01380 -0.00107 0.45772 A1 -0.04698 -0.03500 0.01028 0.15934 A2 -0.00478 0.00273 0.00059 -0.01438 0.00400 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.00758 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00154 0.00272 0.00758 0.16201 0.45526 Eigenvalues --- 0.54133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.03768994D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.33648 -0.33648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068885 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64465 0.00005 0.00004 0.00009 0.00013 2.64478 R2 5.24628 -0.00001 0.00027 -0.00034 -0.00007 5.24620 R3 2.64647 -0.00001 -0.00001 -0.00001 -0.00002 2.64645 A1 1.75567 0.00003 0.00014 0.00015 0.00029 1.75596 A2 3.15035 -0.00000 0.00081 0.00008 0.00089 3.15124 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-7.334997D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3995 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.7762 -DE/DX = 0.0 ! ! R3 R(3,4) 1.4005 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.5928 -DE/DX = 0.0 ! ! A2 L(1,3,4,2,-1) 180.5017 -DE/DX = 0.0 ! ! A3 L(1,3,4,2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.005354 -0.000000 0.003597 2 9 0 -0.008475 0.000000 1.403081 3 9 0 2.724677 0.000000 -0.500659 4 9 0 4.099553 0.000000 -0.767078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399488 0.000000 3 F 2.776210 3.330817 0.000000 4 F 4.176626 4.646018 1.400452 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.820110 -1.498498 -0.000000 2 9 0 -0.418138 -2.150653 -0.000000 3 9 0 -0.000000 1.153814 0.000000 4 9 0 -0.401972 2.495337 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2998376 1.8270171 1.7231167 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.80184 -24.80099 -24.79697 -24.79655 -1.37044 Alpha occ. eigenvalues -- -1.36534 -1.12180 -1.11708 -0.62304 -0.61772 Alpha occ. eigenvalues -- -0.55833 -0.55800 -0.55359 -0.55348 -0.42640 Alpha occ. eigenvalues -- -0.42621 -0.42174 -0.42163 Alpha virt. eigenvalues -- -0.16655 -0.15980 0.08896 0.12231 0.14395 Alpha virt. eigenvalues -- 0.15632 0.17041 0.18924 0.19664 0.23192 Alpha virt. eigenvalues -- 0.23647 0.24942 0.26823 0.29736 0.34954 Alpha virt. eigenvalues -- 0.41350 0.42806 0.51881 1.14720 1.15574 Alpha virt. eigenvalues -- 1.16944 1.17146 1.19303 1.20928 1.29170 Alpha virt. eigenvalues -- 1.29487 1.30665 1.31507 1.34128 1.42805 Alpha virt. eigenvalues -- 1.54754 1.59402 1.64992 1.65787 1.65802 Alpha virt. eigenvalues -- 1.66848 1.82539 1.83061 1.83247 1.85492 Alpha virt. eigenvalues -- 1.86699 1.92809 2.04742 2.04815 2.05090 Alpha virt. eigenvalues -- 2.05193 2.05363 2.06912 2.53477 2.53711 Alpha virt. eigenvalues -- 2.53852 2.53939 3.37309 3.41251 6.04254 Alpha virt. eigenvalues -- 6.13442 6.13973 6.14836 6.15269 6.16793 Alpha virt. eigenvalues -- 6.20268 6.21668 6.21785 6.23181 6.53173 Alpha virt. eigenvalues -- 6.55083 8.82677 8.82883 8.83141 8.83271 Alpha virt. eigenvalues -- 8.87662 8.87878 8.87904 8.91080 9.00887 Alpha virt. eigenvalues -- 9.01251 9.01278 9.01756 9.27169 9.27315 Alpha virt. eigenvalues -- 9.27626 9.27654 9.38448 9.39179 9.68843 Alpha virt. eigenvalues -- 9.70016 66.58796 66.60279 66.68634 66.69882 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.878138 0.092938 0.010741 -0.001051 2 F 0.092938 8.913971 0.005256 -0.000041 3 F 0.010741 0.005256 8.890481 0.095980 4 F -0.001051 -0.000041 0.095980 8.909763 Mulliken charges: 1 1 F 0.019234 2 F -0.012124 3 F -0.002458 4 F -0.004651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.019234 2 F -0.012124 3 F -0.002458 4 F -0.004651 Electronic spatial extent (au): = 538.4193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0040 Y= -0.0669 Z= -0.0000 Tot= 0.0670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7790 YY= -18.5409 ZZ= -19.5144 XY= 0.1267 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1658 YY= 0.4038 ZZ= -0.5696 XY= 0.1267 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3789 YYY= 2.6811 ZZZ= -0.0000 XYY= -2.1885 XXY= -0.9158 XXZ= -0.0000 XZZ= 0.0075 YZZ= -0.0362 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3386 YYYY= -411.0863 ZZZZ= -12.0997 XXXY= 20.2109 XXXZ= -0.0000 YYYX= 18.9253 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.7742 XXZZ= -8.9564 YYZZ= -74.4361 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 6.4963 N-N= 1.090305107636D+02 E-N=-1.171817059420D+03 KE= 3.981849464227D+02 Symmetry A' KE= 3.708744837918D+02 Symmetry A" KE= 2.731046263093D+01 B after Tr= 0.000000 0.000000 -0.000010 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: F F,1,B1 F,1,B2,2,A1 F,3,B3,1,A2,2,D1,0 Variables: B1=1.39948761 B2=2.77620976 B3=1.40045151 A1=100.5927629 A2=179.49832275 D1=180. 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\\0,1 \F,-0.0053537249,0.,0.0035965694\F,-0.0084748193,0.,1.403080701\F,2.72 46768321,0.,-0.5006591023\F,4.0995533633,0.,-0.7670778811\\Version=ES6 4L-G16RevC.01\State=1-A'\HF=-399.157623\RMSD=5.905e-09\RMSF=2.147e-05\ Dipole=-0.0240559,0.,0.0108047\Quadrupole=0.1847186,-0.423511,0.238792 4,0.,-0.1263668,0.\PG=CS [SG(F4)]\\@ The archive entry for this job was punched. NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 3 minutes 38.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 17:29:47 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-1704971/385836/Gau-875048.chk" -- F4 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). F,0,-0.0053537249,0.,0.0035965694 F,0,-0.0084748193,0.,1.403080701 F,0,2.7246768321,0.,-0.5006591023 F,0,4.0995533633,0.,-0.7670778811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.7762 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.4005 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 100.5928 calculate D2E/DX2 analytically ! ! A2 L(1,3,4,2,-1) 180.5017 calculate D2E/DX2 analytically ! ! A3 L(1,3,4,2,-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 -0.005354 -0.000000 0.003597 2 9 0 -0.008475 0.000000 1.403081 3 9 0 2.724677 0.000000 -0.500659 4 9 0 4.099553 0.000000 -0.767078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 1.399488 0.000000 3 F 2.776210 3.330817 0.000000 4 F 4.176626 4.646018 1.400452 0.000000 Stoichiometry F4 Framework group CS[SG(F4)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.820110 -1.498498 -0.000000 2 9 0 -0.418138 -2.150653 0.000000 3 9 0 0.000000 1.153814 -0.000000 4 9 0 -0.401972 2.495337 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.2998376 1.8270171 1.7231167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.0314461847 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 109.0305107636 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 76 32 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385836/Gau-875048.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32426361. 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) = -399.157622965 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -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 0.12343155D+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=32374208. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.08D-14 6.67D-09 XBig12= 1.26D+01 2.39D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.08D-14 6.67D-09 XBig12= 1.04D+01 8.73D-01. 12 vectors produced by pass 2 Test12= 1.08D-14 6.67D-09 XBig12= 5.44D-01 3.37D-01. 12 vectors produced by pass 3 Test12= 1.08D-14 6.67D-09 XBig12= 8.54D-03 2.66D-02. 12 vectors produced by pass 4 Test12= 1.08D-14 6.67D-09 XBig12= 1.50D-04 4.15D-03. 11 vectors produced by pass 5 Test12= 1.08D-14 6.67D-09 XBig12= 1.71D-06 4.22D-04. 4 vectors produced by pass 6 Test12= 1.08D-14 6.67D-09 XBig12= 5.54D-09 1.51D-05. 2 vectors produced by pass 7 Test12= 1.08D-14 6.67D-09 XBig12= 1.06D-11 5.99D-07. 2 vectors produced by pass 8 Test12= 1.08D-14 6.67D-09 XBig12= 1.34D-14 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 14.01 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.80184 -24.80099 -24.79697 -24.79655 -1.37044 Alpha occ. eigenvalues -- -1.36534 -1.12180 -1.11708 -0.62304 -0.61772 Alpha occ. eigenvalues -- -0.55833 -0.55800 -0.55359 -0.55348 -0.42640 Alpha occ. eigenvalues -- -0.42621 -0.42174 -0.42163 Alpha virt. eigenvalues -- -0.16655 -0.15980 0.08896 0.12231 0.14395 Alpha virt. eigenvalues -- 0.15632 0.17041 0.18924 0.19664 0.23192 Alpha virt. eigenvalues -- 0.23647 0.24942 0.26823 0.29736 0.34954 Alpha virt. eigenvalues -- 0.41350 0.42806 0.51881 1.14720 1.15574 Alpha virt. eigenvalues -- 1.16944 1.17146 1.19303 1.20928 1.29170 Alpha virt. eigenvalues -- 1.29487 1.30665 1.31507 1.34128 1.42805 Alpha virt. eigenvalues -- 1.54754 1.59402 1.64992 1.65787 1.65802 Alpha virt. eigenvalues -- 1.66848 1.82539 1.83061 1.83247 1.85492 Alpha virt. eigenvalues -- 1.86699 1.92809 2.04742 2.04815 2.05090 Alpha virt. eigenvalues -- 2.05193 2.05363 2.06912 2.53477 2.53711 Alpha virt. eigenvalues -- 2.53852 2.53939 3.37309 3.41251 6.04254 Alpha virt. eigenvalues -- 6.13442 6.13973 6.14836 6.15269 6.16793 Alpha virt. eigenvalues -- 6.20268 6.21668 6.21785 6.23181 6.53173 Alpha virt. eigenvalues -- 6.55083 8.82677 8.82883 8.83141 8.83271 Alpha virt. eigenvalues -- 8.87662 8.87878 8.87904 8.91080 9.00887 Alpha virt. eigenvalues -- 9.01251 9.01278 9.01756 9.27169 9.27315 Alpha virt. eigenvalues -- 9.27626 9.27654 9.38448 9.39179 9.68843 Alpha virt. eigenvalues -- 9.70016 66.58796 66.60279 66.68634 66.69882 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.878137 0.092938 0.010741 -0.001051 2 F 0.092938 8.913972 0.005256 -0.000041 3 F 0.010741 0.005256 8.890482 0.095980 4 F -0.001051 -0.000041 0.095980 8.909762 Mulliken charges: 1 1 F 0.019234 2 F -0.012125 3 F -0.002459 4 F -0.004651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.019234 2 F -0.012125 3 F -0.002459 4 F -0.004651 APT charges: 1 1 F -0.009831 2 F 0.004508 3 F 0.022022 4 F -0.016699 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.009831 2 F 0.004508 3 F 0.022022 4 F -0.016699 Electronic spatial extent (au): = 538.4193 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0040 Y= -0.0669 Z= 0.0000 Tot= 0.0670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7790 YY= -18.5409 ZZ= -19.5144 XY= 0.1267 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1658 YY= 0.4038 ZZ= -0.5696 XY= 0.1267 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3789 YYY= 2.6811 ZZZ= -0.0000 XYY= -2.1885 XXY= -0.9158 XXZ= -0.0000 XZZ= 0.0075 YZZ= -0.0362 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3386 YYYY= -411.0863 ZZZZ= -12.0997 XXXY= 20.2109 XXXZ= 0.0000 YYYX= 18.9253 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.7742 XXZZ= -8.9564 YYZZ= -74.4361 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4963 N-N= 1.090305107636D+02 E-N=-1.171817059854D+03 KE= 3.981849465313D+02 Symmetry A' KE= 3.708744838716D+02 Symmetry A" KE= 2.731046265962D+01 Exact polarizability: 14.554 0.697 18.765 0.000 -0.000 8.717 Approx polarizability: 22.322 1.668 27.336 -0.000 -0.000 9.803 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 --- -1.9255 0.0008 0.0014 0.0017 3.1550 13.0885 Low frequencies --- 20.6933 43.1721 49.0429 Diagonal vibrational polarizability: 0.0198147 0.5372488 0.0008473 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 20.6394 43.1589 49.0428 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0048 0.0209 0.0269 IR Inten -- 0.0001 0.0001 0.0207 Atom AN X Y Z X Y Z X Y Z 1 9 0.22 -0.18 -0.00 -0.00 -0.00 -0.26 0.01 -0.46 0.00 2 9 -0.23 0.68 -0.00 -0.00 -0.00 -0.00 -0.06 -0.33 0.00 3 9 0.36 -0.14 0.00 0.00 0.00 0.80 0.44 0.52 -0.00 4 9 -0.35 -0.36 -0.00 -0.00 0.00 -0.53 -0.39 0.27 0.00 4 5 6 A' A' A' Frequencies -- 55.3727 1025.8704 1030.7831 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0343 11.7802 11.8933 IR Inten -- 0.0350 0.3815 0.0090 Atom AN X Y Z X Y Z X Y Z 1 9 -0.41 0.60 0.00 -0.01 -0.01 0.00 -0.63 -0.33 -0.00 2 9 0.04 -0.24 0.00 0.01 0.00 0.00 0.63 0.33 -0.00 3 9 0.55 -0.07 -0.00 0.20 -0.68 -0.00 -0.00 0.01 0.00 4 9 -0.18 -0.28 0.00 -0.20 0.68 0.00 0.00 -0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 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 -- 59.562735 987.807526 1047.370261 X -0.097877 0.995199 0.000000 Y 0.995199 0.097877 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.45416 0.08768 0.08270 Rotational constants (GHZ): 30.29984 1.82702 1.72312 Zero-point vibrational energy 13307.7 (Joules/Mol) 3.18061 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.70 62.10 70.56 79.67 1476.00 (Kelvin) 1483.07 Zero-point correction= 0.005069 (Hartree/Particle) Thermal correction to Energy= 0.011375 Thermal correction to Enthalpy= 0.012319 Thermal correction to Gibbs Free Energy= -0.028468 Sum of electronic and zero-point Energies= -399.152554 Sum of electronic and thermal Energies= -399.146248 Sum of electronic and thermal Enthalpies= -399.145304 Sum of electronic and thermal Free Energies= -399.186091 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.138 14.575 85.843 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 25.625 Vibrational 5.360 8.613 21.318 Vibration 1 0.593 1.986 6.572 Vibration 2 0.595 1.980 5.109 Vibration 3 0.595 1.978 4.856 Vibration 4 0.596 1.975 4.616 Q Log10(Q) Ln(Q) Total Bot 0.124212D+14 13.094163 30.150424 Total V=0 0.266419D+16 15.425565 35.518675 Vib (Bot) 0.536815D+01 0.729824 1.680482 Vib (Bot) 1 0.100361D+02 1.001565 2.306189 Vib (Bot) 2 0.479277D+01 0.680587 1.567109 Vib (Bot) 3 0.421554D+01 0.624853 1.438777 Vib (Bot) 4 0.373125D+01 0.571854 1.316742 Vib (V=0) 0.115140D+04 3.061226 7.048733 Vib (V=0) 1 0.105486D+02 1.023193 2.355989 Vib (V=0) 2 0.531878D+01 0.725812 1.671244 Vib (V=0) 3 0.474508D+01 0.676244 1.557109 Vib (V=0) 4 0.426460D+01 0.629878 1.450348 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260387D+08 7.415620 17.075095 Rotational 0.888626D+05 4.948719 11.394847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000018794 -0.000000000 -0.000045689 2 9 -0.000009875 0.000000000 0.000053370 3 9 0.000000139 -0.000000000 -0.000007616 4 9 -0.000009058 -0.000000000 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053370 RMS 0.000021460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051808 RMS 0.000024683 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 0.38215 R2 -0.00003 0.00144 R3 0.00002 0.00124 0.37920 A1 0.00081 0.00054 -0.00028 0.00284 A2 -0.00075 -0.00015 0.00006 -0.00116 0.00247 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.00044 ITU= 0 Eigenvalues --- 0.00044 0.00116 0.00165 0.00393 0.37920 Eigenvalues --- 0.38215 Angle between quadratic step and forces= 63.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01236996 RMS(Int)= 0.00010781 Iteration 2 RMS(Cart)= 0.00008268 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64465 0.00005 0.00000 0.00012 0.00012 2.64476 R2 5.24628 -0.00001 0.00000 -0.00949 -0.00949 5.23679 R3 2.64647 -0.00001 0.00000 0.00002 0.00002 2.64649 A1 1.75567 0.00003 0.00000 0.01431 0.01431 1.76998 A2 3.15035 -0.00000 0.00000 0.00558 0.00558 3.15593 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.022246 0.001800 NO RMS Displacement 0.012357 0.001200 NO Predicted change in Energy=-2.395539D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3995 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.7712 -DE/DX = 0.0 ! ! R3 R(3,4) 1.4005 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.4126 -DE/DX = 0.0 ! ! A2 L(1,3,4,2,-1) 180.8213 -DE/DX = 0.0 ! ! A3 L(1,3,4,2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263687D-01 0.670226D-01 0.223563D+00 x -0.240545D-01 -0.611406D-01 -0.203943D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.108022D-01 0.274565D-01 0.915849D-01 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 0.140122D+02 0.207640D+01 0.231031D+01 aniso 0.882244D+01 0.130735D+01 0.145462D+01 xx 0.172854D+02 0.256143D+01 0.284997D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.871738D+01 0.129178D+01 0.143730D+01 zx -0.212768D+01 -0.315290D+00 -0.350808D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.160340D+02 0.237599D+01 0.264364D+01 ---------------------------------------------------------------------- Dipole orientation: 9 0.00205550 -0.00000000 0.01201345 9 2.41218285 0.00000000 1.10079754 9 1.24621854 -0.00000000 -5.08460026 9 1.85129822 0.00000000 -7.66097000 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263687D-01 0.670226D-01 0.223563D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.263687D-01 0.670226D-01 0.223563D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.140122D+02 0.207640D+01 0.231031D+01 aniso 0.882244D+01 0.130735D+01 0.145462D+01 xx 0.146537D+02 0.217146D+01 0.241607D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.871738D+01 0.129178D+01 0.143730D+01 zx 0.945882D+00 0.140165D+00 0.155955D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.186656D+02 0.276596D+01 0.307755D+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\\0,1\F,-0.0053537249,0.,0.0035965694\F,-0.0084748193,0.,1. 403080701\F,2.7246768321,0.,-0.5006591023\F,4.0995533633,0.,-0.7670778 811\\Version=ES64L-G16RevC.01\State=1-A'\HF=-399.157623\RMSD=4.831e-09 \RMSF=2.146e-05\ZeroPoint=0.0050686\Thermal=0.0113749\ETot=-399.146248 \HTot=-399.1453039\GTot=-399.1860905\Dipole=-0.0240545,0.,0.0108022\Di poleDeriv=-0.0241732,0.,0.0117309,0.,0.0008199,0.,0.0064226,0.,-0.0061 406,0.0016133,0.,-0.0011604,0.,0.0023839,0.,-0.001048,0.,0.0095274,0.0 662776,0.,-0.0295937,0.,-0.0003097,0.,-0.01374,0.,0.000099,-0.0437177, 0.,0.0190231,0.,-0.0028941,0.,0.0083653,0.,-0.0034858\Polar=17.2853714 ,0.,8.7173838,-2.1276837,0.,16.0339638\Quadrupole=0.1847258,-0.423512, 0.2387862,0.,-0.126362,0.\PG=CS [SG(F4)]\NImag=0\\0.00144677,0.,0.0001 6259,-0.00126523,0.,0.38193836,-0.00025061,0.,0.00085458,0.00040971,0. ,-0.00006297,0.,0.,0.00006269,0.00123037,0.,-0.38186286,-0.00115313,0. ,0.38214238,0.00008017,0.,0.00027222,-0.00022966,0.,-0.00015406,0.3644 2074,0.,-0.00029131,0.,0.,-0.00000452,0.,0.,0.00086378,-0.00038997,0., -0.00003410,0.00049807,0.,-0.00055776,-0.07067411,0.,0.01490084,-0.001 27633,0.,0.00013843,0.00007057,0.,0.00007682,-0.36427125,0.,0.07056600 ,0.36547700,0.,0.00019169,0.,0.,0.00000480,0.,0.,-0.00056796,0.,0.,0.0 0037147,0.00042482,0.,-0.00004140,-0.00019952,0.,0.00027824,0.07055595 ,0.,-0.01430899,-0.07078126,0.,0.01407214\\-0.00001879,0.,0.00004569,0 .00000987,0.,-0.00005337,-0.00000014,0.,0.00000762,0.00000906,0.,0.000 00006\\\@ The archive entry for this job was punched. THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 1 minutes 11.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 17:29:52 2026.