Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456300/Gau-12952.inp" -scrdir="/scratch/webmo-13362/456300/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12953. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; --- F4S --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Variables: B1 1.74 B2 1.74 B3 1.74 B4 1.74 A1 90. A2 90. A3 120. D1 -180. D2 -90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.74 estimate D2E/DX2 ! ! R2 R(1,3) 1.74 estimate D2E/DX2 ! ! R3 R(1,4) 1.74 estimate D2E/DX2 ! ! R4 R(1,5) 1.74 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A6 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A7 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,4) -90.0 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= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.740000 3 9 0 1.740000 0.000000 0.000000 4 9 0 -1.740000 0.000000 0.000000 5 9 0 0.000000 1.506884 -0.870000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.740000 0.000000 3 F 1.740000 2.460732 0.000000 4 F 1.740000 2.460732 3.480000 0.000000 5 F 1.740000 3.013768 2.460732 2.460732 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.000000 0.301154 2 9 0 0.000000 1.506884 -0.568846 3 9 0 1.740000 -0.000000 0.301154 4 9 0 -1.740000 0.000000 0.301154 5 9 0 -0.000000 -1.506884 -0.568846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8169143 3.7805877 2.5103458 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.3912602882 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 6.30D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10413944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.419653757 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19744 -24.77051 -24.77051 -24.71273 -24.71273 Alpha occ. eigenvalues -- -8.21902 -6.18354 -6.18275 -6.17778 -1.25838 Alpha occ. eigenvalues -- -1.22495 -1.18346 -1.17559 -0.80150 -0.59106 Alpha occ. eigenvalues -- -0.57437 -0.54275 -0.48243 -0.47112 -0.46411 Alpha occ. eigenvalues -- -0.45762 -0.42636 -0.41648 -0.41495 -0.40433 Alpha occ. eigenvalues -- -0.34398 Alpha virt. eigenvalues -- -0.15896 -0.09594 0.00218 0.23319 0.28299 Alpha virt. eigenvalues -- 0.30142 0.32122 0.51976 0.54665 0.59870 Alpha virt. eigenvalues -- 0.68467 0.76663 1.04422 1.08440 1.10480 Alpha virt. eigenvalues -- 1.12844 1.13208 1.16380 1.19406 1.20500 Alpha virt. eigenvalues -- 1.29107 1.29999 1.31968 1.36099 1.48172 Alpha virt. eigenvalues -- 1.48831 1.70238 1.76435 1.77306 1.77511 Alpha virt. eigenvalues -- 1.77886 1.79839 1.80490 1.80541 1.81847 Alpha virt. eigenvalues -- 1.84146 1.85929 1.85980 1.88720 1.89526 Alpha virt. eigenvalues -- 1.91870 1.94944 1.96583 1.99913 2.18531 Alpha virt. eigenvalues -- 2.24571 2.40747 2.60364 3.69364 3.72941 Alpha virt. eigenvalues -- 3.99966 4.12106 4.34515 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.254817 0.134679 0.077021 0.077021 0.134679 2 F 0.134679 9.178415 -0.011119 -0.011119 -0.002067 3 F 0.077021 -0.011119 9.316502 0.000820 -0.011119 4 F 0.077021 -0.011119 0.000820 9.316502 -0.011119 5 F 0.134679 -0.002067 -0.011119 -0.011119 9.178415 Mulliken charges: 1 1 S 1.321783 2 F -0.288788 3 F -0.372104 4 F -0.372104 5 F -0.288788 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.321783 2 F -0.288788 3 F -0.372104 4 F -0.372104 5 F -0.288788 Electronic spatial extent (au): = 445.9088 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.6386 Tot= 0.6386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5917 YY= -32.1597 ZZ= -30.1449 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6263 YY= 0.8057 ZZ= 2.8205 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8137 XYY= 0.0000 XXY= -0.0000 XXZ= -2.5449 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6038 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.7634 YYYY= -148.8179 ZZZZ= -51.5519 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -57.6761 XXZZ= -41.5689 YYZZ= -32.9470 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.713912602882D+02 E-N=-2.439227130281D+03 KE= 7.928176238122D+02 Symmetry A1 KE= 5.091609291480D+02 Symmetry A2 KE= 1.275018725196D+01 Symmetry B1 KE= 1.354017706496D+02 Symmetry B2 KE= 1.355047367626D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.006062157 -0.003499988 2 9 0.000000000 0.016600169 -0.060022806 3 9 -0.030386962 0.016571589 0.009567612 4 9 0.030386962 0.016571589 0.009567612 5 9 0.000000000 -0.043681190 0.044387571 ------------------------------------------------------------------- Cartesian Forces: Max 0.060022806 RMS 0.026311789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060022806 RMS 0.033404060 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31476 R2 0.00000 0.31476 R3 0.00000 0.00000 0.31476 R4 0.00000 0.00000 0.00000 0.31476 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00502 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A7 D1 D2 A7 0.00502 D1 0.00000 0.00502 D2 0.00000 0.00000 0.00502 ITU= 0 Eigenvalues --- 0.04236 0.09689 0.10549 0.25000 0.25000 Eigenvalues --- 0.31476 0.31476 0.31476 0.31476 RFO step: Lambda=-5.81783515D-02 EMin= 4.23587322D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.11271217 RMS(Int)= 0.00905592 Iteration 2 RMS(Cart)= 0.00803137 RMS(Int)= 0.00352187 Iteration 3 RMS(Cart)= 0.00002424 RMS(Int)= 0.00352181 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00352181 ClnCor: largest displacement from symmetrization is 1.81D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28812 -0.06002 0.00000 -0.09076 -0.08173 3.20639 R2 3.28812 -0.03039 0.00000 -0.04595 -0.04604 3.24209 R3 3.28812 -0.03039 0.00000 -0.04595 -0.04604 3.24209 R4 3.28812 -0.06002 0.00000 -0.09076 -0.08173 3.20639 A1 1.57080 -0.00786 0.00000 -0.05005 -0.05841 1.51239 A2 1.57080 -0.00786 0.00000 -0.05005 -0.05841 1.51239 A3 2.09440 -0.05458 0.00000 -0.09988 -0.09774 1.99666 A4 1.57080 -0.01180 0.00000 -0.05857 -0.05841 1.51239 A5 1.57080 -0.01180 0.00000 -0.05857 -0.05841 1.51239 A6 3.14159 -0.01573 0.00000 -0.10010 -0.11681 3.02478 A7 3.14159 -0.03633 0.00000 -0.19305 -0.18172 2.95988 D1 1.57080 -0.01589 0.00000 -0.09161 -0.09086 1.47994 D2 -1.57080 0.01589 0.00000 0.09161 0.09086 -1.47994 Item Value Threshold Converged? Maximum Force 0.060023 0.000450 NO RMS Force 0.033404 0.000300 NO Maximum Displacement 0.173159 0.001800 NO RMS Displacement 0.110872 0.001200 NO Predicted change in Energy=-2.573919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.080291 -0.046356 2 9 0 0.000000 0.002592 1.648368 3 9 0 1.705648 0.079815 0.046081 4 9 0 -1.705648 0.079815 0.046081 5 9 0 -0.000000 1.428824 -0.821940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.696750 0.000000 3 F 1.715638 2.341479 0.000000 4 F 1.715638 2.341479 3.411296 0.000000 5 F 1.696750 2.852466 2.341479 2.341479 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 0.382159 2 9 0 0.000000 1.426233 -0.536982 3 9 0 1.705648 -0.000000 0.197285 4 9 0 -1.705648 0.000000 0.197285 5 9 0 -0.000000 -1.426233 -0.536982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3540987 3.9593506 2.6905835 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 279.4685631875 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 5.26D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/456300/Gau-12953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10413944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.444480263 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.028655126 0.016544045 2 9 0.000000000 0.005317406 -0.047675404 3 9 -0.026976543 0.002328438 0.001344324 4 9 0.026976543 0.002328438 0.001344324 5 9 0.000000000 -0.038629408 0.028442710 ------------------------------------------------------------------- Cartesian Forces: Max 0.047675404 RMS 0.021858919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047358744 RMS 0.022665368 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.48D-02 DEPred=-2.57D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6734D-01 Trust test= 9.65D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26858 R2 -0.02876 0.29773 R3 -0.02876 -0.01703 0.29773 R4 -0.04618 -0.02876 -0.02876 0.26858 A1 -0.02814 -0.01691 -0.01691 -0.02814 0.23328 A2 -0.02814 -0.01691 -0.01691 -0.02814 -0.01672 A3 -0.02830 -0.02257 -0.02257 -0.02830 -0.02072 A4 -0.02663 -0.01645 -0.01645 -0.02663 -0.01613 A5 -0.02663 -0.01645 -0.01645 -0.02663 -0.01613 A6 0.00688 0.00176 0.00176 0.00688 0.00242 A7 0.02066 0.00577 0.00577 0.02066 0.00760 D1 0.00957 0.00266 0.00266 0.00957 0.00351 D2 -0.00957 -0.00266 -0.00266 -0.00957 -0.00351 A2 A3 A4 A5 A6 A2 0.23328 A3 -0.02072 0.26079 A4 -0.01613 -0.01707 0.23467 A5 -0.01613 -0.01707 -0.01533 0.23467 A6 0.00242 0.01854 0.00358 0.00358 0.01130 A7 0.00760 0.05295 0.01084 0.01084 0.01745 D1 0.00351 0.02464 0.00502 0.00502 0.00814 D2 -0.00351 -0.02464 -0.00502 -0.00502 -0.00814 A7 D1 D2 A7 0.05350 D1 0.02262 0.01557 D2 -0.02262 -0.01055 0.01557 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08827 0.10591 0.10721 0.15871 0.25000 Eigenvalues --- 0.29252 0.31476 0.31476 0.31848 RFO step: Lambda=-2.19419541D-02 EMin= 8.82710425D-02 Quartic linear search produced a step of 0.67051. Iteration 1 RMS(Cart)= 0.13876560 RMS(Int)= 0.01715863 Iteration 2 RMS(Cart)= 0.01541596 RMS(Int)= 0.00165877 Iteration 3 RMS(Cart)= 0.00007184 RMS(Int)= 0.00165822 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00165822 ClnCor: largest displacement from symmetrization is 8.40D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20639 -0.04736 -0.05480 -0.17715 -0.22789 2.97850 R2 3.24209 -0.02653 -0.03087 -0.10633 -0.13722 3.10487 R3 3.24209 -0.02653 -0.03087 -0.10633 -0.13722 3.10487 R4 3.20639 -0.04736 -0.05480 -0.17715 -0.22789 2.97850 A1 1.51239 -0.00298 -0.03916 0.04276 -0.00032 1.51207 A2 1.51239 -0.00298 -0.03916 0.04276 -0.00032 1.51207 A3 1.99666 -0.02395 -0.06553 -0.09600 -0.16013 1.83653 A4 1.51239 -0.00511 -0.03916 0.03844 -0.00032 1.51207 A5 1.51239 -0.00511 -0.03916 0.03844 -0.00032 1.51207 A6 3.02478 -0.00596 -0.07832 0.08552 -0.00064 3.02414 A7 2.95988 -0.00922 -0.12184 0.14338 0.02769 2.98757 D1 1.47994 -0.00324 -0.06092 0.07446 0.01385 1.49378 D2 -1.47994 0.00324 0.06092 -0.07446 -0.01385 -1.49378 Item Value Threshold Converged? Maximum Force 0.047359 0.000450 NO RMS Force 0.022665 0.000300 NO Maximum Displacement 0.316254 0.001800 NO RMS Displacement 0.143047 0.001200 NO Predicted change in Energy=-1.960895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.084097 -0.048554 2 9 0 0.000000 0.118558 1.514519 3 9 0 1.635330 0.053445 0.030856 4 9 0 -1.635330 0.053445 0.030856 5 9 0 -0.000000 1.370891 -0.654585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.576155 0.000000 3 F 1.643024 2.209026 0.000000 4 F 1.643024 2.209026 3.270660 0.000000 5 F 1.576155 2.504665 2.209026 2.209026 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 0.386260 2 9 0 0.000000 1.252333 -0.570781 3 9 0 1.635330 -0.000000 0.227440 4 9 0 -1.635330 0.000000 0.227440 5 9 0 -0.000000 -1.252333 -0.570781 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4214255 4.1861936 3.1349731 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 297.2843183828 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.58D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/456300/Gau-12953.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10413944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.457740912 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 -0.018290071 -0.010559777 2 9 0.000000000 0.003998488 0.015409397 3 9 0.017158326 -0.000526295 -0.000303857 4 9 -0.017158326 -0.000526295 -0.000303857 5 9 0.000000000 0.015344173 -0.004241907 ------------------------------------------------------------------- Cartesian Forces: Max 0.018290071 RMS 0.010140563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017019233 RMS 0.009377717 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.33D-02 DEPred=-1.96D-02 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 8.4853D-01 1.2308D+00 Trust test= 6.76D-01 RLast= 4.10D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30624 R2 0.00343 0.32350 R3 0.00343 0.00874 0.32350 R4 -0.00853 0.00343 0.00343 0.30624 A1 0.00844 0.00482 0.00482 0.00844 0.21630 A2 0.00844 0.00482 0.00482 0.00844 -0.03370 A3 -0.03191 -0.02165 -0.02165 -0.03191 -0.00217 A4 0.01156 0.00660 0.00660 0.01156 -0.03185 A5 0.01156 0.00660 0.00660 0.01156 -0.03185 A6 0.00975 0.00472 0.00472 0.00975 0.00799 A7 0.01445 0.00438 0.00438 0.01445 0.02315 D1 0.00513 0.00093 0.00093 0.00513 0.01061 D2 -0.00513 -0.00093 -0.00093 -0.00513 -0.01061 A2 A3 A4 A5 A6 A2 0.21630 A3 -0.00217 0.25186 A4 -0.03185 0.00146 0.22028 A5 -0.03185 0.00146 -0.02972 0.22028 A6 0.00799 0.01710 0.00929 0.00929 0.01137 A7 0.02315 0.04448 0.02624 0.02624 0.01583 D1 0.01061 0.02027 0.01200 0.01200 0.00720 D2 -0.01061 -0.02027 -0.01200 -0.01200 -0.00720 A7 D1 D2 A7 0.04566 D1 0.01866 0.01361 D2 -0.01866 -0.00859 0.01361 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08098 0.10408 0.11857 0.25000 0.25157 Eigenvalues --- 0.30844 0.31476 0.31476 0.35072 RFO step: Lambda=-9.23923407D-04 EMin= 8.09765331D-02 Quartic linear search produced a step of -0.19419. Iteration 1 RMS(Cart)= 0.02985245 RMS(Int)= 0.00018975 Iteration 2 RMS(Cart)= 0.00032872 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000887 ClnCor: largest displacement from symmetrization is 2.97D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97850 0.01580 0.04425 -0.00842 0.03569 3.01419 R2 3.10487 0.01702 0.02665 0.01533 0.04198 3.14684 R3 3.10487 0.01702 0.02665 0.01533 0.04198 3.14684 R4 2.97850 0.01580 0.04425 -0.00842 0.03569 3.01419 A1 1.51207 0.00095 0.00006 0.00678 0.00694 1.51901 A2 1.51207 0.00095 0.00006 0.00678 0.00694 1.51901 A3 1.83653 -0.00588 0.03110 -0.05515 -0.02406 1.81247 A4 1.51207 0.00120 0.00006 0.00699 0.00694 1.51901 A5 1.51207 0.00120 0.00006 0.00699 0.00694 1.51901 A6 3.02414 0.00190 0.00012 0.01357 0.01388 3.03802 A7 2.98757 0.00396 -0.00538 0.02713 0.02161 3.00917 D1 1.49378 0.00179 -0.00269 0.01340 0.01080 1.50459 D2 -1.49378 -0.00179 0.00269 -0.01340 -0.01080 -1.50459 Item Value Threshold Converged? Maximum Force 0.017019 0.000450 NO RMS Force 0.009378 0.000300 NO Maximum Displacement 0.045414 0.001800 NO RMS Displacement 0.029997 0.001200 NO Predicted change in Energy=-1.605789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.086743 -0.050081 2 9 0 0.000000 0.137356 1.529140 3 9 0 1.659362 0.034304 0.019805 4 9 0 -1.659362 0.034304 0.019805 5 9 0 -0.000000 1.392952 -0.645616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.595041 0.000000 3 F 1.665238 2.245482 0.000000 4 F 1.665238 2.245482 3.318724 0.000000 5 F 1.595041 2.511191 2.245482 2.245482 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 0.388889 2 9 0 -0.000000 1.255596 -0.594796 3 9 0 1.659362 -0.000000 0.249117 4 9 0 -1.659362 0.000000 0.249117 5 9 0 -0.000000 -1.255596 -0.594796 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2753395 4.0348041 3.0717226 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 293.4076460786 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.58D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/456300/Gau-12953.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10413944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.459389872 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 -0.002660346 -0.001535952 2 9 0.000000000 0.001586903 0.000331449 3 9 0.003490050 -0.000003526 -0.000002036 4 9 -0.003490050 -0.000003526 -0.000002036 5 9 0.000000000 0.001080495 0.001208574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490050 RMS 0.001613563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004555506 RMS 0.001886822 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-03 DEPred=-1.61D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 1.4270D+00 2.6387D-01 Trust test= 1.03D+00 RLast= 8.80D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33711 R2 0.01585 0.31028 R3 0.01585 -0.00449 0.31028 R4 0.02235 0.01585 0.01585 0.33711 A1 0.00271 -0.00629 -0.00629 0.00271 0.21049 A2 0.00271 -0.00629 -0.00629 0.00271 -0.03951 A3 -0.00629 0.02303 0.02303 -0.00629 0.00849 A4 0.00562 -0.00544 -0.00544 0.00562 -0.03806 A5 0.00562 -0.00544 -0.00544 0.00562 -0.03806 A6 0.01270 0.00529 0.00529 0.01270 0.00669 A7 0.02124 0.00729 0.00729 0.02124 0.02111 D1 0.00846 0.00278 0.00278 0.00846 0.00984 D2 -0.00846 -0.00278 -0.00278 -0.00846 -0.00984 A2 A3 A4 A5 A6 A2 0.21049 A3 0.00849 0.20957 A4 -0.03806 0.01367 0.21365 A5 -0.03806 0.01367 -0.03635 0.21365 A6 0.00669 0.02137 0.00802 0.00802 0.01197 A7 0.02111 0.05208 0.02438 0.02438 0.01762 D1 0.00984 0.02317 0.01133 0.01133 0.00807 D2 -0.00984 -0.02317 -0.01133 -0.01133 -0.00807 A7 D1 D2 A7 0.05087 D1 0.02116 0.01481 D2 -0.02116 -0.00979 0.01481 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07342 0.09499 0.12014 0.23600 0.25000 Eigenvalues --- 0.30226 0.31476 0.31476 0.38135 RFO step: Lambda=-1.84474915D-04 EMin= 7.34245927D-02 Quartic linear search produced a step of 0.20731. Iteration 1 RMS(Cart)= 0.02452456 RMS(Int)= 0.00024041 Iteration 2 RMS(Cart)= 0.00018661 RMS(Int)= 0.00013959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013959 ClnCor: largest displacement from symmetrization is 3.04D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01419 0.00055 0.00740 -0.00937 -0.00212 3.01207 R2 3.14684 0.00348 0.00870 0.00570 0.01441 3.16125 R3 3.14684 0.00348 0.00870 0.00570 0.01441 3.16125 R4 3.01419 0.00055 0.00740 -0.00937 -0.00212 3.01207 A1 1.51901 0.00007 0.00144 0.00362 0.00525 1.52425 A2 1.51901 0.00007 0.00144 0.00362 0.00525 1.52425 A3 1.81247 -0.00456 -0.00499 -0.02955 -0.03460 1.77787 A4 1.51901 -0.00000 0.00144 0.00369 0.00525 1.52425 A5 1.51901 -0.00000 0.00144 0.00369 0.00525 1.52425 A6 3.03802 0.00014 0.00288 0.00725 0.01049 3.04851 A7 3.00917 0.00065 0.00448 0.01346 0.01760 3.02678 D1 1.50459 0.00038 0.00224 0.00668 0.00880 1.51339 D2 -1.50459 -0.00038 -0.00224 -0.00668 -0.00880 -1.51339 Item Value Threshold Converged? Maximum Force 0.004556 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.048199 0.001800 NO RMS Displacement 0.024568 0.001200 NO Predicted change in Energy=-1.315097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.088346 -0.051006 2 9 0 0.000000 0.162862 1.522992 3 9 0 1.668297 0.018602 0.010740 4 9 0 -1.668297 0.018602 0.010740 5 9 0 -0.000000 1.400381 -0.620453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.593918 0.000000 3 F 1.672862 2.256310 0.000000 4 F 1.672862 2.256310 3.336595 0.000000 5 F 1.593918 2.475037 2.256310 2.256310 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 0.390476 2 9 0 -0.000000 1.237519 -0.614075 3 9 0 1.668297 -0.000000 0.266984 4 9 0 -1.668297 0.000000 0.266984 5 9 0 -0.000000 -1.237519 -0.614075 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3095779 3.9587850 3.0826392 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8716629740 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.47D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/456300/Gau-12953.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10413944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.459524444 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 -0.000034347 -0.000019830 2 9 0.000000000 -0.000044073 0.000128972 3 9 -0.000130818 -0.000005618 -0.000003244 4 9 0.000130818 -0.000005618 -0.000003244 5 9 -0.000000000 0.000089656 -0.000102654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130818 RMS 0.000069779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190883 RMS 0.000087737 Search for a local minimum. Step number 5 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-04 DEPred=-1.32D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.4270D+00 1.4407D-01 Trust test= 1.02D+00 RLast= 4.80D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31222 R2 -0.00198 0.30018 R3 -0.00198 -0.01458 0.30018 R4 -0.00255 -0.00198 -0.00198 0.31222 A1 0.00436 -0.01153 -0.01153 0.00436 0.20850 A2 0.00436 -0.01153 -0.01153 0.00436 -0.04150 A3 -0.01509 0.01553 0.01553 -0.01509 0.01968 A4 0.00736 -0.01120 -0.01120 0.00736 -0.03972 A5 0.00736 -0.01120 -0.01120 0.00736 -0.03972 A6 0.01024 0.00406 0.00406 0.01024 0.00711 A7 0.01619 0.00840 0.00840 0.01619 0.02196 D1 0.00610 0.00402 0.00402 0.00610 0.01011 D2 -0.00610 -0.00402 -0.00402 -0.00610 -0.01011 A2 A3 A4 A5 A6 A2 0.20850 A3 0.01968 0.20506 A4 -0.03972 0.02613 0.21243 A5 -0.03972 0.02613 -0.03757 0.21243 A6 0.00711 0.02064 0.00863 0.00863 0.01229 A7 0.02196 0.04573 0.02561 0.02561 0.01873 D1 0.01011 0.01904 0.01173 0.01173 0.00856 D2 -0.01011 -0.01904 -0.01173 -0.01173 -0.00856 A7 D1 D2 A7 0.05486 D1 0.02307 0.01576 D2 -0.02307 -0.01073 0.01576 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07180 0.09406 0.12207 0.24633 0.25000 Eigenvalues --- 0.29090 0.31476 0.31476 0.31803 RFO step: Lambda=-1.21795611D-07 EMin= 7.17959471D-02 Quartic linear search produced a step of -0.03713. Iteration 1 RMS(Cart)= 0.00099725 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000419 ClnCor: largest displacement from symmetrization is 1.61D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01207 0.00012 0.00008 0.00045 0.00053 3.01260 R2 3.16125 -0.00013 -0.00053 0.00002 -0.00051 3.16074 R3 3.16125 -0.00013 -0.00053 0.00002 -0.00051 3.16074 R4 3.01207 0.00012 0.00008 0.00045 0.00053 3.01260 A1 1.52425 0.00000 -0.00019 -0.00000 -0.00020 1.52405 A2 1.52425 0.00000 -0.00019 -0.00000 -0.00020 1.52405 A3 1.77787 0.00019 0.00128 0.00011 0.00140 1.77926 A4 1.52425 0.00001 -0.00019 -0.00001 -0.00020 1.52405 A5 1.52425 0.00001 -0.00019 -0.00001 -0.00020 1.52405 A6 3.04851 0.00000 -0.00039 -0.00000 -0.00041 3.04810 A7 3.02678 -0.00001 -0.00065 -0.00003 -0.00067 3.02610 D1 1.51339 -0.00001 -0.00033 -0.00001 -0.00034 1.51305 D2 -1.51339 0.00001 0.00033 0.00001 0.00034 -1.51305 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-2.784598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.088325 -0.050995 2 9 0 0.000000 0.161828 1.523458 3 9 0 1.667978 0.019167 0.011066 4 9 0 -1.667978 0.019167 0.011066 5 9 0 -0.000000 1.400267 -0.621582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594201 0.000000 3 F 1.672590 2.256066 0.000000 4 F 1.672590 2.256066 3.335957 0.000000 5 F 1.594201 2.476878 2.256066 2.256066 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.000000 0.390457 2 9 0 -0.000000 1.238439 -0.613408 3 9 0 1.667978 -0.000000 0.266335 4 9 0 -1.667978 0.000000 0.266335 5 9 0 -0.000000 -1.238439 -0.613408 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3062827 3.9614267 3.0817715 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8672961967 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/456300/Gau-12953.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10413944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -797.459524700 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.000010129 0.000005848 2 9 -0.000000000 0.000005105 -0.000019971 3 9 -0.000024294 -0.000000246 -0.000000142 4 9 0.000024294 -0.000000246 -0.000000142 5 9 -0.000000000 -0.000014743 0.000014406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024294 RMS 0.000012020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024408 RMS 0.000013885 Search for a local minimum. Step number 6 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.56D-07 DEPred=-2.78D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 2.01D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31816 R2 0.00171 0.28841 R3 0.00171 -0.02636 0.28841 R4 0.00340 0.00171 0.00171 0.31816 A1 0.00805 -0.00763 -0.00763 0.00805 0.20720 A2 0.00805 -0.00763 -0.00763 0.00805 -0.04280 A3 -0.00598 0.01884 0.01884 -0.00598 0.01947 A4 0.01101 -0.00657 -0.00657 0.01101 -0.04094 A5 0.01101 -0.00657 -0.00657 0.01101 -0.04094 A6 0.00937 0.00405 0.00405 0.00937 0.00721 A7 0.01206 0.00509 0.00509 0.01206 0.02193 D1 0.00382 0.00181 0.00181 0.00382 0.01003 D2 -0.00382 -0.00181 -0.00181 -0.00382 -0.01003 A2 A3 A4 A5 A6 A2 0.20720 A3 0.01947 0.22275 A4 -0.04094 0.02585 0.21128 A5 -0.04094 0.02585 -0.03872 0.21128 A6 0.00721 0.02054 0.00877 0.00877 0.01231 A7 0.02193 0.04520 0.02568 0.02568 0.01883 D1 0.01003 0.01866 0.01170 0.01170 0.00858 D2 -0.01003 -0.01866 -0.01170 -0.01170 -0.00858 A7 D1 D2 A7 0.05549 D1 0.02332 0.01585 D2 -0.02332 -0.01083 0.01585 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.07469 0.09861 0.12200 0.24187 0.25000 Eigenvalues --- 0.28343 0.31476 0.31476 0.32799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94884 0.05116 Iteration 1 RMS(Cart)= 0.00008586 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.13D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01260 -0.00002 -0.00003 -0.00004 -0.00006 3.01254 R2 3.16074 -0.00002 0.00003 -0.00011 -0.00008 3.16065 R3 3.16074 -0.00002 0.00003 -0.00011 -0.00008 3.16065 R4 3.01260 -0.00002 -0.00003 -0.00004 -0.00006 3.01254 A1 1.52405 -0.00000 0.00001 0.00000 0.00001 1.52406 A2 1.52405 -0.00000 0.00001 0.00000 0.00001 1.52406 A3 1.77926 -0.00002 -0.00007 -0.00005 -0.00012 1.77915 A4 1.52405 -0.00000 0.00001 0.00000 0.00001 1.52406 A5 1.52405 -0.00000 0.00001 0.00000 0.00001 1.52406 A6 3.04810 -0.00000 0.00002 0.00000 0.00002 3.04812 A7 3.02610 -0.00000 0.00003 0.00001 0.00004 3.02615 D1 1.51305 -0.00000 0.00002 0.00000 0.00002 1.51307 D2 -1.51305 0.00000 -0.00002 -0.00000 -0.00002 -1.51307 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.583054D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6726 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6726 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5942 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.3216 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.3216 -DE/DX = 0.0 ! ! A3 A(2,1,5) 101.9443 -DE/DX = 0.0 ! ! A4 A(3,1,5) 87.3216 -DE/DX = 0.0 ! ! A5 A(4,1,5) 87.3216 -DE/DX = 0.0 ! ! A6 L(3,1,4,2,-1) 174.6432 -DE/DX = 0.0 ! ! A7 L(3,1,4,2,-2) 173.383 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 86.6915 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -86.6915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 -0.088325 -0.050995 2 9 0 0.000000 0.161828 1.523458 3 9 0 1.667978 0.019167 0.011066 4 9 0 -1.667978 0.019167 0.011066 5 9 0 -0.000000 1.400267 -0.621582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594201 0.000000 3 F 1.672590 2.256066 0.000000 4 F 1.672590 2.256066 3.335957 0.000000 5 F 1.594201 2.476878 2.256066 2.256066 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.000000 0.390457 2 9 0 -0.000000 1.238439 -0.613408 3 9 0 1.667978 -0.000000 0.266335 4 9 0 -1.667978 0.000000 0.266335 5 9 0 -0.000000 -1.238439 -0.613408 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3062827 3.9614267 3.0817715 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19357 -24.77405 -24.77405 -24.70212 -24.70212 Alpha occ. eigenvalues -- -8.21384 -6.17946 -6.17805 -6.17181 -1.32222 Alpha occ. eigenvalues -- -1.26048 -1.19440 -1.17966 -0.78965 -0.61597 Alpha occ. eigenvalues -- -0.59430 -0.57943 -0.50832 -0.49114 -0.47588 Alpha occ. eigenvalues -- -0.47358 -0.42570 -0.41709 -0.40575 -0.39771 Alpha occ. eigenvalues -- -0.34279 Alpha virt. eigenvalues -- -0.07938 -0.00769 0.05864 0.25351 0.29956 Alpha virt. eigenvalues -- 0.30260 0.30586 0.54170 0.56903 0.57829 Alpha virt. eigenvalues -- 0.80853 0.84302 1.07953 1.09456 1.10547 Alpha virt. eigenvalues -- 1.12455 1.12693 1.17992 1.18733 1.19761 Alpha virt. eigenvalues -- 1.29227 1.30479 1.34392 1.41902 1.44837 Alpha virt. eigenvalues -- 1.45631 1.73007 1.73326 1.73721 1.74130 Alpha virt. eigenvalues -- 1.76637 1.79790 1.80365 1.83031 1.84573 Alpha virt. eigenvalues -- 1.85311 1.96422 1.97148 1.98566 1.99010 Alpha virt. eigenvalues -- 1.99613 2.03690 2.04304 2.14840 2.37922 Alpha virt. eigenvalues -- 2.42510 2.72811 2.80277 3.77380 3.89114 Alpha virt. eigenvalues -- 4.08391 4.37769 4.90073 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120509 0.182373 0.097611 0.097611 0.182373 2 F 0.182373 9.155911 -0.024317 -0.024317 -0.011304 3 F 0.097611 -0.024317 9.331289 0.001150 -0.024317 4 F 0.097611 -0.024317 0.001150 9.331289 -0.024317 5 F 0.182373 -0.011304 -0.024317 -0.024317 9.155911 Mulliken charges: 1 1 S 1.319523 2 F -0.278346 3 F -0.381415 4 F -0.381415 5 F -0.278346 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319523 2 F -0.278346 3 F -0.381415 4 F -0.381415 5 F -0.278346 Electronic spatial extent (au): = 387.0660 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.8855 Tot= 0.8855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2613 YY= -30.7811 ZZ= -30.0526 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8963 YY= 1.5839 ZZ= 2.3124 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -4.2138 XYY= -0.0000 XXY= 0.0000 XXZ= -3.0165 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.5808 YYYY= -106.3167 ZZZZ= -57.3303 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -48.0309 XXZZ= -40.3739 YYZZ= -26.2535 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.928672961967D+02 E-N=-2.482258786719D+03 KE= 7.933120894250D+02 Symmetry A1 KE= 5.090211768360D+02 Symmetry A2 KE= 1.280166991999D+01 Symmetry B1 KE= 1.355084527209D+02 Symmetry B2 KE= 1.359807899482D+02 B after Tr= -0.000000 0.020761 0.011987 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 Variables: B1=1.59420088 B2=1.67259035 B3=1.67259035 B4=1.59420088 A1=87.32162276 A2=87.32162276 A3=101.9442885 D1=-173.38303649 D2=-86.69151824 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\F4S1\ZDANOVSKAIA\13-Feb-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F4S\\0,1\S,0.,-0.088 325328,-0.0509946519\F,0.,0.1618281217,1.5234575357\F,1.6679784982,0.0 191673136,0.0110662537\F,-1.6679784982,0.0191673136,0.0110662537\F,0., 1.4002669883,-0.6215815034\\Version=ES64L-G16RevC.01\State=1-A1\HF=-79 7.4595247\RMSD=5.198e-09\RMSF=1.202e-05\Dipole=0.,-0.301701,-0.1741871 \Quadrupole=-2.8968164,1.5838056,1.3130108,0.,0.,0.2345152\PG=C02V [C2 (S1),SGV(F2),SGV'(F2)]\\@ The archive entry for this job was punched. SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 1 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:32:48 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=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-13362/456300/Gau-12953.chk" --- F4S --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.,-0.088325328,-0.0509946519 F,0,0.,0.1618281217,1.5234575357 F,0,1.6679784982,0.0191673136,0.0110662537 F,0,-1.6679784982,0.0191673136,0.0110662537 F,0,0.,1.4002669883,-0.6215815034 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6726 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6726 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5942 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.3216 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.3216 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 101.9443 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 87.3216 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 87.3216 calculate D2E/DX2 analytically ! ! A6 L(3,1,4,2,-1) 174.6432 calculate D2E/DX2 analytically ! ! A7 L(3,1,4,2,-2) 173.383 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 86.6915 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) -86.6915 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 16 0 0.000000 -0.088325 -0.050995 2 9 0 0.000000 0.161828 1.523458 3 9 0 1.667978 0.019167 0.011066 4 9 0 -1.667978 0.019167 0.011066 5 9 0 -0.000000 1.400267 -0.621582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594201 0.000000 3 F 1.672590 2.256066 0.000000 4 F 1.672590 2.256066 3.335957 0.000000 5 F 1.594201 2.476878 2.256066 2.256066 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000000 0.000000 0.390457 2 9 0 -0.000000 1.238439 -0.613408 3 9 0 1.667978 -0.000000 0.266335 4 9 0 -1.667978 0.000000 0.266335 5 9 0 -0.000000 -1.238439 -0.613408 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3062827 3.9614267 3.0817715 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8672961967 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/456300/Gau-12953.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10413944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -797.459524700 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 79 NOA= 26 NOB= 26 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=10397666. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.15D-14 8.33D-09 XBig12= 2.36D+01 3.33D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.15D-14 8.33D-09 XBig12= 4.78D+00 5.45D-01. 12 vectors produced by pass 2 Test12= 1.15D-14 8.33D-09 XBig12= 1.23D-01 1.55D-01. 12 vectors produced by pass 3 Test12= 1.15D-14 8.33D-09 XBig12= 2.09D-03 1.73D-02. 12 vectors produced by pass 4 Test12= 1.15D-14 8.33D-09 XBig12= 1.42D-05 1.20D-03. 12 vectors produced by pass 5 Test12= 1.15D-14 8.33D-09 XBig12= 7.58D-08 7.13D-05. 9 vectors produced by pass 6 Test12= 1.15D-14 8.33D-09 XBig12= 1.58D-10 2.77D-06. 3 vectors produced by pass 7 Test12= 1.15D-14 8.33D-09 XBig12= 3.10D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 12 vectors. Isotropic polarizability for W= 0.000000 22.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19357 -24.77405 -24.77405 -24.70212 -24.70212 Alpha occ. eigenvalues -- -8.21384 -6.17946 -6.17805 -6.17181 -1.32222 Alpha occ. eigenvalues -- -1.26048 -1.19440 -1.17966 -0.78965 -0.61597 Alpha occ. eigenvalues -- -0.59430 -0.57943 -0.50832 -0.49114 -0.47588 Alpha occ. eigenvalues -- -0.47358 -0.42570 -0.41709 -0.40575 -0.39771 Alpha occ. eigenvalues -- -0.34279 Alpha virt. eigenvalues -- -0.07938 -0.00769 0.05864 0.25351 0.29956 Alpha virt. eigenvalues -- 0.30260 0.30586 0.54170 0.56903 0.57829 Alpha virt. eigenvalues -- 0.80853 0.84302 1.07953 1.09456 1.10547 Alpha virt. eigenvalues -- 1.12455 1.12693 1.17992 1.18733 1.19761 Alpha virt. eigenvalues -- 1.29227 1.30479 1.34392 1.41902 1.44837 Alpha virt. eigenvalues -- 1.45631 1.73007 1.73326 1.73721 1.74130 Alpha virt. eigenvalues -- 1.76637 1.79790 1.80365 1.83031 1.84573 Alpha virt. eigenvalues -- 1.85311 1.96422 1.97148 1.98566 1.99010 Alpha virt. eigenvalues -- 1.99613 2.03690 2.04304 2.14840 2.37922 Alpha virt. eigenvalues -- 2.42510 2.72811 2.80277 3.77380 3.89114 Alpha virt. eigenvalues -- 4.08391 4.37769 4.90073 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120509 0.182374 0.097610 0.097610 0.182374 2 F 0.182374 9.155911 -0.024317 -0.024317 -0.011304 3 F 0.097610 -0.024317 9.331289 0.001150 -0.024317 4 F 0.097610 -0.024317 0.001150 9.331289 -0.024317 5 F 0.182374 -0.011304 -0.024317 -0.024317 9.155911 Mulliken charges: 1 1 S 1.319523 2 F -0.278346 3 F -0.381415 4 F -0.381415 5 F -0.278346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319523 2 F -0.278346 3 F -0.381415 4 F -0.381415 5 F -0.278346 APT charges: 1 1 S 2.216103 2 F -0.478180 3 F -0.629871 4 F -0.629871 5 F -0.478180 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.216103 2 F -0.478180 3 F -0.629871 4 F -0.629871 5 F -0.478180 Electronic spatial extent (au): = 387.0660 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8855 Tot= 0.8855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2613 YY= -30.7811 ZZ= -30.0526 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8963 YY= 1.5839 ZZ= 2.3124 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2138 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0165 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.5808 YYYY= -106.3167 ZZZZ= -57.3303 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -48.0309 XXZZ= -40.3739 YYZZ= -26.2535 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928672961967D+02 E-N=-2.482258787828D+03 KE= 7.933120897734D+02 Symmetry A1 KE= 5.090211770039D+02 Symmetry A2 KE= 1.280166994702D+01 Symmetry B1 KE= 1.355084528514D+02 Symmetry B2 KE= 1.359807899711D+02 Exact polarizability: 27.651 -0.000 22.019 -0.000 0.000 17.250 Approx polarizability: 45.980 -0.000 36.426 0.000 0.000 24.818 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 --- -4.2558 0.0024 0.0034 0.0035 3.4149 5.4529 Low frequencies --- 189.0896 330.4437 435.2065 Diagonal vibrational polarizability: 21.2394988 7.9928484 6.5158591 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B2 A2 Frequencies -- 189.0896 330.4437 435.2065 Red. masses -- 19.0019 20.7749 18.9984 Frc consts -- 0.4003 1.3365 2.1201 IR Inten -- 0.4973 9.8831 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.02 0.00 -0.37 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.36 -0.42 0.00 -0.27 0.16 0.57 0.00 0.00 3 9 0.05 0.00 0.44 -0.00 0.58 0.00 0.00 0.42 0.00 4 9 -0.05 -0.00 0.44 -0.00 0.58 0.00 -0.00 -0.42 0.00 5 9 -0.00 0.36 -0.42 0.00 -0.27 -0.16 -0.57 -0.00 0.00 4 5 6 A1 B1 A1 Frequencies -- 487.8885 495.9072 584.3293 Red. masses -- 21.1913 19.4902 19.0620 Frc consts -- 2.9720 2.8240 3.8347 IR Inten -- 20.4990 2.0767 2.7268 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.41 -0.19 0.00 0.00 -0.00 0.00 -0.07 2 9 -0.00 -0.51 0.03 0.52 -0.00 0.00 -0.00 -0.13 0.12 3 9 -0.10 0.00 -0.37 -0.36 -0.00 -0.29 0.68 -0.00 -0.06 4 9 0.10 -0.00 -0.37 -0.36 -0.00 0.29 -0.68 0.00 -0.06 5 9 -0.00 0.51 0.03 0.52 0.00 0.00 0.00 0.13 0.12 7 8 9 B1 B2 A1 Frequencies -- 807.2843 851.7592 867.0314 Red. masses -- 25.1420 23.0170 23.1296 Frc consts -- 9.6539 9.8386 10.2444 IR Inten -- 508.8530 149.8130 100.8180 Atom AN X Y Z X Y Z X Y Z 1 16 0.69 0.00 -0.00 0.00 0.56 0.00 0.00 -0.00 0.56 2 9 -0.08 -0.00 0.00 -0.00 -0.46 0.37 -0.00 0.38 -0.40 3 9 -0.50 -0.00 0.08 0.00 -0.01 -0.00 0.19 -0.00 -0.08 4 9 -0.50 -0.00 -0.08 -0.00 -0.01 -0.00 -0.19 0.00 -0.08 5 9 -0.08 0.00 0.00 -0.00 -0.46 -0.37 -0.00 -0.38 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 107.96568 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 286.181462 455.578593 585.618117 X 1.000000 0.000000 0.000000 Y -0.000000 1.000000 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30265 0.19012 0.14790 Rotational constants (GHZ): 6.30628 3.96143 3.08177 Zero-point vibrational energy 30199.4 (Joules/Mol) 7.21782 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.06 475.43 626.17 701.96 713.50 (Kelvin) 840.72 1161.50 1225.49 1247.46 Zero-point correction= 0.011502 (Hartree/Particle) Thermal correction to Energy= 0.016404 Thermal correction to Enthalpy= 0.017349 Thermal correction to Gibbs Free Energy= -0.016437 Sum of electronic and zero-point Energies= -797.448022 Sum of electronic and thermal Energies= -797.443120 Sum of electronic and thermal Enthalpies= -797.442176 Sum of electronic and thermal Free Energies= -797.475962 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.294 16.181 71.108 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.946 Rotational 0.889 2.981 24.460 Vibrational 8.516 10.219 6.701 Vibration 1 0.633 1.855 2.237 Vibration 2 0.713 1.615 1.258 Vibration 3 0.796 1.393 0.842 Vibration 4 0.844 1.277 0.689 Vibration 5 0.851 1.259 0.668 Vibration 6 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.363507D+08 7.560513 17.408725 Total V=0 0.709927D+13 12.851214 29.591013 Vib (Bot) 0.166688D-04 -4.778095 -11.001969 Vib (Bot) 1 0.105879D+01 0.024810 0.057127 Vib (Bot) 2 0.565285D+00 -0.247732 -0.570424 Vib (Bot) 3 0.398727D+00 -0.399324 -0.919479 Vib (Bot) 4 0.340469D+00 -0.467922 -1.077431 Vib (Bot) 5 0.332620D+00 -0.478051 -1.100753 Vib (Bot) 6 0.259649D+00 -0.585613 -1.348424 Vib (V=0) 0.325541D+01 0.512606 1.180318 Vib (V=0) 1 0.167091D+01 0.222954 0.513370 Vib (V=0) 2 0.125468D+01 0.098534 0.226884 Vib (V=0) 3 0.113952D+01 0.056721 0.130605 Vib (V=0) 4 0.110491D+01 0.043328 0.099766 Vib (V=0) 5 0.110053D+01 0.041602 0.095792 Vib (V=0) 6 0.106340D+01 0.026696 0.061470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.440943D+08 7.644382 17.601841 Rotational 0.494567D+05 4.694225 10.808853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.000010140 0.000005854 2 9 -0.000000000 0.000005101 -0.000019971 3 9 -0.000024280 -0.000000248 -0.000000143 4 9 0.000024280 -0.000000248 -0.000000143 5 9 0.000000000 -0.000014745 0.000014403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024280 RMS 0.000012017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024396 RMS 0.000013880 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32079 R2 0.02112 0.24044 R3 0.02112 0.02148 0.24044 R4 0.01017 0.02112 0.02112 0.32079 A1 0.01066 0.00792 -0.01099 -0.00108 0.07063 A2 0.01066 -0.01099 0.00792 -0.00108 -0.03708 A3 0.00405 -0.00173 -0.00173 0.00599 0.02120 A4 -0.00066 0.01873 -0.02310 0.01427 -0.02724 A5 -0.00066 -0.02310 0.01873 0.01427 0.02673 A6 0.02131 -0.00307 -0.00307 -0.00217 0.03355 A7 0.00274 -0.00492 -0.00492 0.02805 0.00418 D1 0.01053 0.01223 -0.01610 0.00160 0.06522 D2 -0.01053 0.01610 -0.01223 -0.00160 0.03348 A2 A3 A4 A5 A6 A2 0.07063 A3 0.02120 0.21594 A4 0.02673 0.03786 0.23330 A5 -0.02724 0.03786 -0.17104 0.23330 A6 0.03355 0.04239 -0.00051 -0.00051 0.06710 A7 0.00418 0.06110 0.05916 0.05916 0.00835 D1 -0.03348 0.01707 0.01994 -0.01158 0.03174 D2 -0.06522 -0.01707 0.01158 -0.01994 -0.03174 A7 D1 D2 A7 0.11570 D1 0.01336 0.07004 D2 -0.01336 0.03777 0.07004 ITU= 0 Eigenvalues --- 0.09089 0.12969 0.17221 0.23735 0.24407 Eigenvalues --- 0.29540 0.31784 0.35915 0.42255 Angle between quadratic step and forces= 27.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.37D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01260 -0.00002 0.00000 -0.00005 -0.00005 3.01255 R2 3.16074 -0.00002 0.00000 -0.00008 -0.00008 3.16065 R3 3.16074 -0.00002 0.00000 -0.00008 -0.00008 3.16065 R4 3.01260 -0.00002 0.00000 -0.00005 -0.00005 3.01255 A1 1.52405 -0.00000 0.00000 0.00001 0.00001 1.52406 A2 1.52405 -0.00000 0.00000 0.00001 0.00001 1.52406 A3 1.77926 -0.00002 0.00000 -0.00014 -0.00014 1.77912 A4 1.52405 -0.00000 0.00000 0.00001 0.00001 1.52406 A5 1.52405 -0.00000 0.00000 0.00001 0.00001 1.52406 A6 3.04810 -0.00000 0.00000 0.00002 0.00002 3.04812 A7 3.02610 -0.00000 0.00000 0.00004 0.00004 3.02615 D1 1.51305 -0.00000 0.00000 0.00002 0.00002 1.51307 D2 -1.51305 0.00000 0.00000 -0.00002 -0.00002 -1.51307 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-4.548078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6726 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6726 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5942 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.3216 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.3216 -DE/DX = 0.0 ! ! A3 A(2,1,5) 101.9443 -DE/DX = 0.0 ! ! A4 A(3,1,5) 87.3216 -DE/DX = 0.0 ! ! A5 A(4,1,5) 87.3216 -DE/DX = 0.0 ! ! A6 L(3,1,4,2,-1) 174.6432 -DE/DX = 0.0 ! ! A7 L(3,1,4,2,-2) 173.383 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 86.6915 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -86.6915 -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 0.348374D+00 0.885479D+00 0.295364D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y -0.301701D+00 -0.766847D+00 -0.255793D+01 z -0.174187D+00 -0.442739D+00 -0.147682D+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 0.223069D+02 0.330554D+01 0.367791D+01 aniso 0.901739D+01 0.133624D+01 0.148677D+01 xx 0.276510D+02 0.409745D+01 0.455903D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.184427D+02 0.273292D+01 0.304079D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy -0.206491D+01 -0.305988D+00 -0.340457D+00 zz 0.208270D+02 0.308625D+01 0.343391D+01 ---------------------------------------------------------------------- Dipole orientation: 16 -0.00000000 -0.00000000 0.19273185 9 0.00000000 2.34031028 -1.70429870 9 3.15202254 -0.00000000 -0.04182438 9 -3.15202254 0.00000000 -0.04182438 9 -0.00000000 -2.34031028 -1.70429870 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.348374D+00 0.885479D+00 0.295364D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.348374D+00 0.885479D+00 0.295364D+01 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 0.223069D+02 0.330554D+01 0.367791D+01 aniso 0.901739D+01 0.133624D+01 0.148677D+01 xx 0.276510D+02 0.409745D+01 0.455903D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.220192D+02 0.326291D+01 0.363048D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.172505D+02 0.255626D+01 0.284422D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\F4S1\ZDANOVSKAIA\13-Feb-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\F4S\\0,1\S,0.,-0.088325328,-0.0509946519\F,0.,0.1618281217,1.52345 75357\F,1.6679784982,0.0191673136,0.0110662537\F,-1.6679784982,0.01916 73136,0.0110662537\F,0.,1.4002669883,-0.6215815034\\Version=ES64L-G16R evC.01\State=1-A1\HF=-797.4595247\RMSD=1.176e-09\RMSF=1.202e-05\ZeroPo int=0.0115023\Thermal=0.0164044\ETot=-797.4431203\HTot=-797.4421762\GT ot=-797.4759618\Dipole=0.,-0.3017008,-0.174187\DipoleDeriv=3.2535054,0 .,0.,0.,1.6738514,-0.0407903,0.,-0.0407903,1.7209521,-0.3371938,0.,0., 0.,-0.2130883,-0.2187108,0.,-0.0002438,-0.8842581,-1.2895588,-0.011889 6,-0.0068645,-0.2109991,-0.3247437,-0.0428094,-0.1218204,-0.0428094,-0 .2753117,-1.2895588,0.0118896,0.0068645,0.2109991,-0.3247437,-0.042809 4,0.1218204,-0.0428094,-0.2753117,-0.3371938,0.,0.,0.,-0.8112758,0.345 1199,0.,0.1266529,-0.2860706\Polar=27.6509534,0.,18.442674,0.,-2.06490 86,20.8270251\Quadrupole=-2.8968166,1.5838056,1.313011,0.,0.,0.234515\ PG=C02V [C2(S1),SGV(F2),SGV'(F2)]\NImag=0\\0.49333608,0.,0.45929573,0. ,0.03105187,0.42344012,-0.06192568,0.,0.,0.09285890,0.,-0.06043251,-0. 07807712,0.,0.03099239,0.,-0.04397892,-0.27935936,0.,0.04357270,0.3142 6436,-0.18474236,-0.04150086,-0.02396053,-0.01801507,0.00302501,0.0215 5953,0.24033522,-0.04418800,-0.06069188,-0.01715397,0.00807286,0.01019 518,-0.00369957,0.00687020,0.04705282,-0.02551195,-0.01715397,-0.04088 418,0.04229730,0.00629259,-0.01339663,0.00396651,-0.00072695,0.0478922 3,-0.18474236,0.04150086,0.02396053,-0.01801507,-0.00302501,-0.0215595 3,-0.01956273,-0.01142204,-0.00659452,0.24033522,0.04418800,-0.0606918 8,-0.01715397,-0.00807286,0.01019518,-0.00369957,0.01142204,0.00981974 ,0.00572060,-0.00687021,0.04705282,0.02551195,-0.01715397,-0.04088418, -0.04229730,0.00629259,-0.01339663,0.00659452,0.00572060,0.00321416,-0 .00396651,-0.00072695,0.04789223,-0.06192568,0.,0.,0.00509692,0.,0.,-0 .01801507,0.04066697,-0.01415735,-0.01801507,-0.04066697,0.01415735,0. 09285890,0.,-0.27747946,0.08133320,0.,0.00904975,0.00780536,0.02018361 ,-0.00637586,0.00586773,-0.02018361,-0.00637586,0.00586773,0.,0.281181 43,0.,0.04723499,-0.06231240,0.,0.02191924,-0.00811175,-0.00816003,0.0 1585989,0.00317442,0.00816003,0.01585989,0.00317442,0.,-0.10087402,0.0 6407532\\0.,-0.00001014,-0.00000585,0.,-0.00000510,0.00001997,0.000024 28,0.00000025,0.00000014,-0.00002428,0.00000025,0.00000014,0.,0.000014 74,-0.00001440\\\@ The archive entry for this job was punched. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:32:55 2020.