Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485844/Gau-16151.inp" -scrdir="/scratch/webmo-13362/485844/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16152. 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-2020 ****************************************** -------------------------------------------- #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; --- F3P --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.78 B2 1.78 B3 1.78 A1 109.47122 A2 109.47122 D1 120. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,3) 1.78 estimate D2E/DX2 ! ! R3 R(1,4) 1.78 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.780000 3 9 0 1.678200 0.000000 -0.593333 4 9 0 -0.839100 -1.453364 -0.593333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.780000 0.000000 3 F 1.780000 2.906728 0.000000 4 F 1.780000 2.906728 2.906728 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.381429 2 9 0 0.000000 1.678200 -0.211905 3 9 0 -1.453364 -0.839100 -0.211905 4 9 0 1.453364 -0.839100 -0.211905 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7873881 5.7873881 3.1484106 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 164.6414494669 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.62D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3258877. 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) = -640.885829128 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.29288 -24.72464 -24.72464 -24.72464 -6.73686 Alpha occ. eigenvalues -- -4.89948 -4.89948 -4.89551 -1.19495 -1.17678 Alpha occ. eigenvalues -- -1.17678 -0.66264 -0.51321 -0.51321 -0.46483 Alpha occ. eigenvalues -- -0.43677 -0.43677 -0.42410 -0.42410 -0.41519 Alpha occ. eigenvalues -- -0.32653 Alpha virt. eigenvalues -- -0.09630 -0.03908 -0.03908 0.20889 0.26966 Alpha virt. eigenvalues -- 0.28192 0.28192 0.54858 0.54858 0.60751 Alpha virt. eigenvalues -- 0.70341 0.70341 1.09742 1.09742 1.13577 Alpha virt. eigenvalues -- 1.19001 1.20196 1.20196 1.28442 1.28442 Alpha virt. eigenvalues -- 1.29041 1.53821 1.53821 1.73482 1.77269 Alpha virt. eigenvalues -- 1.81092 1.81092 1.81923 1.81923 1.81963 Alpha virt. eigenvalues -- 1.82050 1.84630 1.84630 1.94901 1.99077 Alpha virt. eigenvalues -- 1.99077 2.18758 2.47734 2.47734 3.49918 Alpha virt. eigenvalues -- 3.75971 3.75971 4.10244 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.497497 0.141580 0.141580 0.141580 2 F 0.141580 9.222590 -0.002457 -0.002457 3 F 0.141580 -0.002457 9.222590 -0.002457 4 F 0.141580 -0.002457 -0.002457 9.222590 Mulliken charges: 1 1 P 1.077764 2 F -0.359255 3 F -0.359255 4 F -0.359255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.077764 2 F -0.359255 3 F -0.359255 4 F -0.359255 Electronic spatial extent (au): = 346.6350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8934 Tot= 0.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4499 YY= -29.4499 ZZ= -25.7874 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2208 YY= -1.2208 ZZ= 2.4416 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.6683 ZZZ= -5.4212 XYY= -0.0000 XXY= 3.6683 XXZ= -0.2210 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2210 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9587 YYYY= -147.9587 ZZZZ= -38.1436 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.2575 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -49.3196 XXZZ= -29.7311 YYZZ= -29.7311 XXYZ= -0.2575 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.646414494669D+02 E-N=-1.854452483415D+03 KE= 6.369913907711D+02 Symmetry A' KE= 5.008953614368D+02 Symmetry A" KE= 1.360960293343D+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 15 0.004488309 -0.007773979 0.003173714 2 9 0.010726742 -0.018579262 -0.070200756 3 9 -0.062610327 -0.018579262 0.033513521 4 9 0.047395276 0.044932503 0.033513521 ------------------------------------------------------------------- Cartesian Forces: Max 0.070200756 RMS 0.036805623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070200756 RMS 0.054501834 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27758 R2 0.00000 0.27758 R3 0.00000 0.00000 0.27758 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00767 ITU= 0 Eigenvalues --- 0.08223 0.25000 0.25000 0.27758 0.27758 Eigenvalues --- 0.27758 RFO step: Lambda=-7.45787722D-02 EMin= 8.22343805D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.17590657 RMS(Int)= 0.01895680 Iteration 2 RMS(Cart)= 0.01895494 RMS(Int)= 0.01090122 Iteration 3 RMS(Cart)= 0.00016882 RMS(Int)= 0.01090008 Iteration 4 RMS(Cart)= 0.00000507 RMS(Int)= 0.01090008 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.01090008 ClnCor: largest displacement from symmetrization is 2.01D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 -0.07020 0.00000 -0.13707 -0.13159 3.23212 R2 3.36371 -0.07020 0.00000 -0.13707 -0.13159 3.23212 R3 3.36371 -0.07020 0.00000 -0.13707 -0.13159 3.23212 A1 1.91063 -0.00555 0.00000 -0.07886 -0.11268 1.79795 A2 1.91063 -0.03886 0.00000 -0.11586 -0.11268 1.79795 A3 1.91063 -0.03886 0.00000 -0.11586 -0.11268 1.79795 D1 -2.09440 0.05439 0.00000 0.23848 0.22868 -1.86572 Item Value Threshold Converged? Maximum Force 0.070201 0.000450 NO RMS Force 0.054502 0.000300 NO Maximum Displacement 0.214328 0.001800 NO RMS Displacement 0.184934 0.001200 NO Predicted change in Energy=-3.736141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.049233 0.085274 -0.034813 2 9 0 0.038234 -0.066222 1.666582 3 9 0 1.584014 -0.066222 -0.519481 4 9 0 -0.734656 -1.404907 -0.519481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.710365 0.000000 3 F 1.710365 2.677369 0.000000 4 F 1.710365 2.677369 2.677369 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.470610 2 9 0 0.000000 1.545780 -0.261450 3 9 0 -1.338685 -0.772890 -0.261450 4 9 0 1.338685 -0.772890 -0.261450 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4095466 6.4095466 3.7109361 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 173.3332112441 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 5.86D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/485844/Gau-16152.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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=3258877. 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) = -640.929711144 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0060 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 15 0.018334091 -0.031755578 0.012964160 2 9 0.003525457 -0.006106271 -0.058835479 3 9 -0.054295469 -0.006106271 0.022935659 4 9 0.032435920 0.043968120 0.022935659 ------------------------------------------------------------------- Cartesian Forces: Max 0.058835479 RMS 0.031684134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057805780 RMS 0.041818860 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.39D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1318D+00 Trust test= 1.17D+00 RLast= 3.77D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23390 R2 -0.04367 0.23390 R3 -0.04367 -0.04367 0.23390 A1 -0.04440 -0.04440 -0.04440 0.21781 A2 -0.03197 -0.03197 -0.03197 -0.03457 0.22694 A3 -0.03197 -0.03197 -0.03197 -0.03457 -0.02306 D1 -0.02325 -0.02325 -0.02325 0.00699 -0.02192 A3 D1 A3 0.22694 D1 -0.02192 0.06770 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09116 0.15906 0.25000 0.25805 0.27758 Eigenvalues --- 0.27758 RFO step: Lambda=-1.65582404D-02 EMin= 9.11647352D-02 Quartic linear search produced a step of 1.06050. Iteration 1 RMS(Cart)= 0.19525275 RMS(Int)= 0.05964271 Iteration 2 RMS(Cart)= 0.04869790 RMS(Int)= 0.01548176 Iteration 3 RMS(Cart)= 0.00069735 RMS(Int)= 0.01547612 Iteration 4 RMS(Cart)= 0.00002403 RMS(Int)= 0.01547611 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.01547611 ClnCor: largest displacement from symmetrization is 8.50D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23212 -0.05781 -0.13955 -0.13744 -0.25832 2.97380 R2 3.23212 -0.05781 -0.13955 -0.13744 -0.25832 2.97380 R3 3.23212 -0.05781 -0.13955 -0.13744 -0.25832 2.97380 A1 1.79795 -0.00792 -0.11950 0.12571 -0.07717 1.72078 A2 1.79795 -0.02739 -0.11950 0.00581 -0.07717 1.72078 A3 1.79795 -0.02739 -0.11950 0.00581 -0.07717 1.72078 D1 -1.86572 0.02558 0.24251 -0.13847 0.11833 -1.74739 Item Value Threshold Converged? Maximum Force 0.057806 0.000450 NO RMS Force 0.041819 0.000300 NO Maximum Displacement 0.297079 0.001800 NO RMS Displacement 0.208920 0.001200 NO Predicted change in Energy=-4.007816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.060788 0.105288 -0.042984 2 9 0 0.068254 -0.118219 1.509375 3 9 0 1.445804 -0.118219 -0.438775 4 9 0 -0.620521 -1.311212 -0.438775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.573666 0.000000 3 F 1.573666 2.385986 0.000000 4 F 1.573666 2.385986 2.385986 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.489071 2 9 0 -0.000000 1.377550 -0.271706 3 9 0 -1.192993 -0.688775 -0.271706 4 9 0 1.192993 -0.688775 -0.271706 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6930131 7.6930131 4.6726612 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.0833645092 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.62D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/485844/Gau-16152.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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=3258877. 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) = -640.955301323 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 15 -0.014263436 0.024704995 -0.010085772 2 9 0.002605359 -0.004512615 0.015519178 3 9 0.015500074 -0.004512615 -0.002716703 4 9 -0.003841998 -0.015679765 -0.002716703 ------------------------------------------------------------------- Cartesian Forces: Max 0.024704995 RMS 0.011970431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016163616 RMS 0.011079723 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.56D-02 DEPred=-4.01D-02 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 8.4853D-01 1.4452D+00 Trust test= 6.39D-01 RLast= 4.82D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27840 R2 0.00082 0.27840 R3 0.00082 0.00082 0.27840 A1 -0.00704 -0.00704 -0.00704 0.19593 A2 0.00534 0.00534 0.00534 -0.04111 0.23129 A3 0.00534 0.00534 0.00534 -0.04111 -0.01871 D1 -0.01137 -0.01137 -0.01137 -0.02229 -0.03987 A3 D1 A3 0.23129 D1 -0.03987 0.04193 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13681 0.23356 0.25000 0.27758 0.27758 Eigenvalues --- 0.28585 RFO step: Lambda=-1.54385046D-03 EMin= 1.36809201D-01 Quartic linear search produced a step of -0.12254. Iteration 1 RMS(Cart)= 0.02867174 RMS(Int)= 0.00076582 Iteration 2 RMS(Cart)= 0.00095319 RMS(Int)= 0.00009331 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00009331 ClnCor: largest displacement from symmetrization is 2.57D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97380 0.01616 0.03165 0.01514 0.04737 3.02117 R2 2.97380 0.01616 0.03165 0.01514 0.04737 3.02117 R3 2.97380 0.01616 0.03165 0.01514 0.04737 3.02117 A1 1.72078 -0.00197 0.00946 -0.03966 -0.03191 1.68887 A2 1.72078 -0.00530 0.00946 -0.04252 -0.03191 1.68887 A3 1.72078 -0.00530 0.00946 -0.04252 -0.03191 1.68887 D1 -1.74739 0.00393 -0.01450 0.05609 0.04266 -1.70472 Item Value Threshold Converged? Maximum Force 0.016164 0.000450 NO RMS Force 0.011080 0.000300 NO Maximum Displacement 0.053649 0.001800 NO RMS Displacement 0.028771 0.001200 NO Predicted change in Energy=-1.599197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.077179 0.133678 -0.054574 2 9 0 0.073230 -0.126838 1.515606 3 9 0 1.453337 -0.126838 -0.436160 4 9 0 -0.616823 -1.322046 -0.436160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.598735 0.000000 3 F 1.598735 2.390415 0.000000 4 F 1.598735 2.390415 2.390415 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.518790 2 9 0 0.000000 1.380107 -0.288217 3 9 0 -1.195207 -0.690053 -0.288217 4 9 0 1.195207 -0.690053 -0.288217 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5039178 7.5039178 4.6553633 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8479686775 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.65D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/485844/Gau-16152.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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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=3258877. 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) = -640.956277558 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 15 0.004526616 -0.007840330 0.003200801 2 9 -0.001511350 0.002617736 -0.001052915 3 9 -0.001496481 0.002617736 -0.001073943 4 9 -0.001518785 0.002604858 -0.001073943 ------------------------------------------------------------------- Cartesian Forces: Max 0.007840330 RMS 0.003200810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005821758 RMS 0.003715093 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.76D-04 DEPred=-1.60D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.4270D+00 3.2323D-01 Trust test= 6.10D-01 RLast= 1.08D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30188 R2 0.02430 0.30188 R3 0.02430 0.02430 0.30188 A1 -0.00185 -0.00185 -0.00185 0.18529 A2 -0.01320 -0.01320 -0.01320 -0.04457 0.25244 A3 -0.01320 -0.01320 -0.01320 -0.04457 0.00244 D1 0.00610 0.00610 0.00610 -0.02285 -0.05938 A3 D1 A3 0.25244 D1 -0.05938 0.05870 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14314 0.25000 0.26685 0.27758 0.27758 Eigenvalues --- 0.36391 RFO step: Lambda=-1.91539706D-04 EMin= 1.43135464D-01 Quartic linear search produced a step of -0.23757. Iteration 1 RMS(Cart)= 0.01875475 RMS(Int)= 0.00024694 Iteration 2 RMS(Cart)= 0.00023760 RMS(Int)= 0.00006095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006095 ClnCor: largest displacement from symmetrization is 1.64D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02117 -0.00160 -0.01125 0.00828 -0.00335 3.01782 R2 3.02117 -0.00160 -0.01125 0.00828 -0.00335 3.01782 R3 3.02117 -0.00160 -0.01125 0.00828 -0.00335 3.01782 A1 1.68887 0.00234 0.00758 0.01093 0.01939 1.70826 A2 1.68887 0.00582 0.00758 0.01257 0.01939 1.70826 A3 1.68887 0.00582 0.00758 0.01257 0.01939 1.70826 D1 -1.70472 -0.00396 -0.01014 -0.01452 -0.02553 -1.73026 Item Value Threshold Converged? Maximum Force 0.005822 0.000450 NO RMS Force 0.003715 0.000300 NO Maximum Displacement 0.024906 0.001800 NO RMS Displacement 0.018369 0.001200 NO Predicted change in Energy=-1.888778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.069570 0.120498 -0.049193 2 9 0 0.069022 -0.119550 1.523530 3 9 0 1.459405 -0.119550 -0.442769 4 9 0 -0.626170 -1.323657 -0.442769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.596963 0.000000 3 F 1.596963 2.408215 0.000000 4 F 1.596963 2.408215 2.408215 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 -0.000000 0.505011 2 9 0 -0.000000 1.390383 -0.280562 3 9 0 -1.204107 -0.695192 -0.280562 4 9 0 1.204107 -0.695192 -0.280562 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4898707 7.4898707 4.5867994 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5991797579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.68D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/485844/Gau-16152.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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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=3258877. 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) = -640.956426319 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 15 -0.000244550 0.000423572 -0.000172923 2 9 0.000279787 -0.000484605 -0.001063945 3 9 -0.000909834 -0.000484605 0.000618434 4 9 0.000874597 0.000545637 0.000618434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063945 RMS 0.000619437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533358 RMS 0.001131841 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.49D-04 DEPred=-1.89D-04 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 1.4270D+00 1.2775D-01 Trust test= 7.88D-01 RLast= 4.26D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31150 R2 0.03392 0.31150 R3 0.03392 0.03392 0.31150 A1 0.00337 0.00337 0.00337 0.18754 A2 0.00824 0.00824 0.00824 -0.03508 0.28437 A3 0.00824 0.00824 0.00824 -0.03508 0.03437 D1 -0.00916 -0.00916 -0.00916 -0.02682 -0.07592 A3 D1 A3 0.28437 D1 -0.07592 0.06593 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14654 0.25000 0.27758 0.27758 0.33964 Eigenvalues --- 0.39324 RFO step: Lambda=-9.16023035D-06 EMin= 1.46539847D-01 Quartic linear search produced a step of -0.18839. Iteration 1 RMS(Cart)= 0.00468019 RMS(Int)= 0.00002451 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00002261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002261 ClnCor: largest displacement from symmetrization is 4.25D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01782 -0.00095 0.00063 -0.00281 -0.00217 3.01565 R2 3.01782 -0.00095 0.00063 -0.00281 -0.00217 3.01565 R3 3.01782 -0.00095 0.00063 -0.00281 -0.00217 3.01565 A1 1.70826 -0.00059 -0.00365 -0.00022 -0.00385 1.70440 A2 1.70826 -0.00153 -0.00365 -0.00023 -0.00385 1.70440 A3 1.70826 -0.00153 -0.00365 -0.00023 -0.00385 1.70440 D1 -1.73026 0.00110 0.00481 0.00030 0.00517 -1.72509 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.005381 0.001800 NO RMS Displacement 0.004674 0.001200 NO Predicted change in Energy=-1.294466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.070827 0.122677 -0.050083 2 9 0 0.069996 -0.121236 1.520683 3 9 0 1.457045 -0.121236 -0.440901 4 9 0 -0.623529 -1.322457 -0.440901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.595816 0.000000 3 F 1.595816 2.402440 0.000000 4 F 1.595816 2.402440 2.402440 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.507296 2 9 0 0.000000 1.387049 -0.281831 3 9 0 -1.201220 -0.693525 -0.281831 4 9 0 1.201220 -0.693525 -0.281831 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5067291 7.5067291 4.6088753 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8239636875 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.67D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/485844/Gau-16152.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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3258877. 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) = -640.956439534 A.U. after 7 cycles NFock= 7 Conv=0.20D-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 15 0.000016573 -0.000028706 0.000011719 2 9 0.000000310 -0.000000536 -0.000036908 3 9 -0.000034694 -0.000000536 0.000012595 4 9 0.000017812 0.000029778 0.000012595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036908 RMS 0.000021063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036220 RMS 0.000025414 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.32D-05 DEPred=-1.29D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-03 DXNew= 1.4270D+00 2.7721D-02 Trust test= 1.02D+00 RLast= 9.24D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30663 R2 0.02906 0.30663 R3 0.02906 0.02906 0.30663 A1 0.00133 0.00133 0.00133 0.18680 A2 0.00860 0.00860 0.00860 -0.03646 0.28246 A3 0.00860 0.00860 0.00860 -0.03646 0.03246 D1 -0.01016 -0.01016 -0.01016 -0.02604 -0.07529 A3 D1 A3 0.28246 D1 -0.07529 0.06609 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14608 0.25000 0.27758 0.27758 0.33101 Eigenvalues --- 0.38254 RFO step: Lambda= 0.00000000D+00 EMin= 1.46075210D-01 Quartic linear search produced a step of 0.01661. Iteration 1 RMS(Cart)= 0.00007862 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.83D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01565 -0.00004 -0.00004 -0.00006 -0.00010 3.01556 R2 3.01565 -0.00004 -0.00004 -0.00006 -0.00010 3.01556 R3 3.01565 -0.00004 -0.00004 -0.00006 -0.00010 3.01556 A1 1.70440 -0.00001 -0.00006 0.00003 -0.00003 1.70437 A2 1.70440 -0.00001 -0.00006 0.00003 -0.00003 1.70437 A3 1.70440 -0.00001 -0.00006 0.00003 -0.00003 1.70437 D1 -1.72509 0.00001 0.00009 -0.00004 0.00004 -1.72505 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-6.032691D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5958 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5958 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5958 -DE/DX = 0.0 ! ! A1 A(2,1,3) 97.655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 97.655 -DE/DX = 0.0 ! ! A3 A(3,1,4) 97.655 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -98.8402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.070827 0.122677 -0.050083 2 9 0 0.069996 -0.121236 1.520683 3 9 0 1.457045 -0.121236 -0.440901 4 9 0 -0.623529 -1.322457 -0.440901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.595816 0.000000 3 F 1.595816 2.402440 0.000000 4 F 1.595816 2.402440 2.402440 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.507296 2 9 0 0.000000 1.387049 -0.281831 3 9 0 -1.201220 -0.693525 -0.281831 4 9 0 1.201220 -0.693525 -0.281831 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5067291 7.5067291 4.6088753 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.25734 -24.72952 -24.72952 -24.72952 -6.70620 Alpha occ. eigenvalues -- -4.86998 -4.86998 -4.86298 -1.26159 -1.21266 Alpha occ. eigenvalues -- -1.21266 -0.66536 -0.54691 -0.54691 -0.51189 Alpha occ. eigenvalues -- -0.47078 -0.47078 -0.43557 -0.43557 -0.42181 Alpha occ. eigenvalues -- -0.32259 Alpha virt. eigenvalues -- -0.00404 -0.00404 0.10786 0.22809 0.29766 Alpha virt. eigenvalues -- 0.30878 0.30878 0.59159 0.59159 0.61599 Alpha virt. eigenvalues -- 0.86262 0.86262 1.13455 1.13455 1.14709 Alpha virt. eigenvalues -- 1.18329 1.18329 1.27063 1.28362 1.34944 Alpha virt. eigenvalues -- 1.34944 1.48885 1.48885 1.76992 1.77326 Alpha virt. eigenvalues -- 1.79905 1.79905 1.81433 1.81433 1.87126 Alpha virt. eigenvalues -- 1.87920 1.88103 1.88103 2.06587 2.06587 Alpha virt. eigenvalues -- 2.11526 2.61494 2.85386 2.85386 3.51319 Alpha virt. eigenvalues -- 3.86460 3.86460 4.53863 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.372647 0.208146 0.208146 0.208146 2 F 0.208146 9.155624 -0.014732 -0.014732 3 F 0.208146 -0.014732 9.155624 -0.014732 4 F 0.208146 -0.014732 -0.014732 9.155624 Mulliken charges: 1 1 P 1.002917 2 F -0.334306 3 F -0.334306 4 F -0.334306 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.002917 2 F -0.334306 3 F -0.334306 4 F -0.334306 Electronic spatial extent (au): = 267.1828 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1340 Tot= 1.1340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4007 YY= -27.4007 ZZ= -26.2215 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3931 YY= -0.3931 ZZ= 0.7861 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1865 ZZZ= -8.3813 XYY= -0.0000 XXY= 2.1865 XXZ= -1.0131 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0131 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.7025 YYYY= -104.7025 ZZZZ= -51.7238 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0886 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -34.9008 XXZZ= -24.6441 YYZZ= -24.6441 XXYZ= 0.0886 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.878239636875D+02 E-N=-1.901076609069D+03 KE= 6.376238199299D+02 Symmetry A' KE= 5.008588975858D+02 Symmetry A" KE= 1.367649223441D+02 B after Tr= 0.021718 -0.037617 0.015357 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Variables: B1=1.5958158 B2=1.5958158 B3=1.5958158 A1=97.65500846 A2=97.65500846 D1=98.84020684 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\F3P1\CESCHWARZ\16-Jun-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F3P\\0,1\P,-0.0708273 708,0.1226766048,-0.0500825142\F,0.069995904,-0.1212364621,1.520682681 1\F,1.4570453491,-0.1212364621,-0.4409014558\F,-0.6235288185,-1.322456 5178,-0.4409014558\\Version=ES64L-G16RevC.01\State=1-A1\HF=-640.956439 5\RMSD=2.002e-09\RMSF=2.106e-05\Dipole=-0.2103144,0.3642752,-0.1487147 \Quadrupole=-0.0974106,0.2922317,-0.1948211,-0.3374401,0.1377593,-0.23 86062\PG=C03V [C3(P1),3SGV(F1)]\\@ The archive entry for this job was punched. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:11:41 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-13362/485844/Gau-16152.chk" --- F3P --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.0708273708,0.1226766048,-0.0500825142 F,0,0.069995904,-0.1212364621,1.5206826811 F,0,1.4570453491,-0.1212364621,-0.4409014558 F,0,-0.6235288185,-1.3224565178,-0.4409014558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5958 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5958 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 97.655 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 97.655 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 97.655 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -98.8402 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 15 0 -0.070827 0.122677 -0.050083 2 9 0 0.069996 -0.121236 1.520683 3 9 0 1.457045 -0.121236 -0.440901 4 9 0 -0.623529 -1.322457 -0.440901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 F 1.595816 0.000000 3 F 1.595816 2.402440 0.000000 4 F 1.595816 2.402440 2.402440 0.000000 Stoichiometry F3P Framework group C3V[C3(P),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.507296 2 9 0 0.000000 1.387049 -0.281831 3 9 0 -1.201220 -0.693525 -0.281831 4 9 0 1.201220 -0.693525 -0.281831 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5067291 7.5067291 4.6088753 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8239636875 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.67D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/485844/Gau-16152.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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3258877. 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) = -640.956439534 A.U. after 1 cycles NFock= 1 Conv=0.55D-09 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 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=3260822. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.00D-14 1.11D-08 XBig12= 1.79D+01 3.36D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.00D-14 1.11D-08 XBig12= 2.56D+00 5.93D-01. 9 vectors produced by pass 2 Test12= 1.00D-14 1.11D-08 XBig12= 7.62D-02 1.16D-01. 9 vectors produced by pass 3 Test12= 1.00D-14 1.11D-08 XBig12= 1.34D-03 1.25D-02. 9 vectors produced by pass 4 Test12= 1.00D-14 1.11D-08 XBig12= 4.20D-06 7.17D-04. 9 vectors produced by pass 5 Test12= 1.00D-14 1.11D-08 XBig12= 1.80D-08 3.70D-05. 5 vectors produced by pass 6 Test12= 1.00D-14 1.11D-08 XBig12= 3.43D-11 1.75D-06. 3 vectors produced by pass 7 Test12= 1.00D-14 1.11D-08 XBig12= 6.52D-14 1.17D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 20.13 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.25734 -24.72952 -24.72952 -24.72952 -6.70620 Alpha occ. eigenvalues -- -4.86998 -4.86998 -4.86298 -1.26159 -1.21266 Alpha occ. eigenvalues -- -1.21266 -0.66536 -0.54691 -0.54691 -0.51189 Alpha occ. eigenvalues -- -0.47078 -0.47078 -0.43557 -0.43557 -0.42181 Alpha occ. eigenvalues -- -0.32259 Alpha virt. eigenvalues -- -0.00404 -0.00404 0.10786 0.22809 0.29766 Alpha virt. eigenvalues -- 0.30878 0.30878 0.59159 0.59159 0.61599 Alpha virt. eigenvalues -- 0.86262 0.86262 1.13455 1.13455 1.14709 Alpha virt. eigenvalues -- 1.18329 1.18329 1.27063 1.28362 1.34944 Alpha virt. eigenvalues -- 1.34944 1.48885 1.48885 1.76992 1.77326 Alpha virt. eigenvalues -- 1.79905 1.79905 1.81433 1.81433 1.87126 Alpha virt. eigenvalues -- 1.87920 1.88103 1.88103 2.06587 2.06587 Alpha virt. eigenvalues -- 2.11526 2.61494 2.85386 2.85386 3.51319 Alpha virt. eigenvalues -- 3.86460 3.86460 4.53863 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.372647 0.208146 0.208146 0.208146 2 F 0.208146 9.155624 -0.014732 -0.014732 3 F 0.208146 -0.014732 9.155624 -0.014732 4 F 0.208146 -0.014732 -0.014732 9.155624 Mulliken charges: 1 1 P 1.002917 2 F -0.334306 3 F -0.334306 4 F -0.334306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.002917 2 F -0.334306 3 F -0.334306 4 F -0.334306 APT charges: 1 1 P 1.655072 2 F -0.551693 3 F -0.551691 4 F -0.551691 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.655072 2 F -0.551693 3 F -0.551691 4 F -0.551691 Electronic spatial extent (au): = 267.1828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.1340 Tot= 1.1340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4007 YY= -27.4007 ZZ= -26.2215 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3931 YY= -0.3931 ZZ= 0.7861 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1865 ZZZ= -8.3813 XYY= 0.0000 XXY= 2.1865 XXZ= -1.0131 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0131 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.7025 YYYY= -104.7025 ZZZZ= -51.7238 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0886 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -34.9008 XXZZ= -24.6441 YYZZ= -24.6441 XXYZ= 0.0886 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.878239636875D+02 E-N=-1.901076609168D+03 KE= 6.376238199613D+02 Symmetry A' KE= 5.008588975797D+02 Symmetry A" KE= 1.367649223816D+02 Exact polarizability: 21.783 -0.000 21.785 0.000 -0.000 16.832 Approx polarizability: 33.264 -0.000 33.264 -0.000 -0.000 22.045 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 --- -7.1028 -7.0593 -0.0182 -0.0023 0.0813 4.6119 Low frequencies --- 316.4096 316.4110 454.0278 Diagonal vibrational polarizability: 6.8019913 6.8015282 7.4592887 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 E E A1 Frequencies -- 316.4096 316.4110 454.0278 Red. masses -- 19.8053 19.8053 21.0887 Frc consts -- 1.1682 1.1682 2.5613 IR Inten -- 4.3152 4.3158 25.7983 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.26 0.00 -0.26 -0.00 -0.00 -0.00 -0.00 0.42 2 9 0.00 0.39 0.16 0.67 -0.00 -0.00 0.00 -0.47 -0.23 3 9 0.46 -0.40 -0.08 -0.12 -0.46 0.14 0.41 0.24 -0.23 4 9 -0.46 -0.40 -0.08 -0.12 0.46 -0.14 -0.41 0.24 -0.23 4 5 6 E E A1 Frequencies -- 875.3491 875.3540 886.6170 Red. masses -- 22.7052 22.7052 22.3873 Frc consts -- 10.2503 10.2505 10.3687 IR Inten -- 160.6317 160.6422 119.5115 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.56 -0.00 0.56 -0.00 0.00 -0.00 0.00 0.53 2 9 -0.00 -0.58 0.34 -0.02 0.00 -0.00 0.00 0.39 -0.29 3 9 -0.24 -0.16 -0.17 -0.44 -0.24 -0.30 -0.34 -0.20 -0.29 4 9 0.24 -0.16 -0.17 -0.44 0.24 0.30 0.34 -0.20 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 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: 87.96897 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 240.416455 240.416455 391.579526 X 0.271751 0.962368 0.000000 Y 0.962368 -0.271751 -0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.36027 0.36027 0.22119 Rotational constants (GHZ): 7.50673 7.50673 4.60888 Zero-point vibrational energy 22275.5 (Joules/Mol) 5.32397 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 455.24 455.24 653.24 1259.43 1259.44 (Kelvin) 1275.64 Zero-point correction= 0.008484 (Hartree/Particle) Thermal correction to Energy= 0.012553 Thermal correction to Enthalpy= 0.013497 Thermal correction to Gibbs Free Energy= -0.017709 Sum of electronic and zero-point Energies= -640.947955 Sum of electronic and thermal Energies= -640.943887 Sum of electronic and thermal Enthalpies= -640.942943 Sum of electronic and thermal Free Energies= -640.974149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.877 12.186 65.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.336 Rotational 0.889 2.981 22.446 Vibrational 6.099 6.224 3.896 Vibration 1 0.703 1.642 1.329 Vibration 2 0.703 1.642 1.329 Vibration 3 0.812 1.352 0.784 Q Log10(Q) Ln(Q) Total Bot 0.139837D+09 8.145623 18.755991 Total V=0 0.111717D+13 12.048118 27.741816 Vib (Bot) 0.240202D-03 -3.619423 -8.334031 Vib (Bot) 1 0.595380D+00 -0.225206 -0.518556 Vib (Bot) 2 0.595377D+00 -0.225208 -0.518561 Vib (Bot) 3 0.376464D+00 -0.424276 -0.976932 Vib (V=0) 0.191898D+01 0.283071 0.651795 Vib (V=0) 1 0.127748D+01 0.106355 0.244890 Vib (V=0) 2 0.127748D+01 0.106354 0.244889 Vib (V=0) 3 0.112588D+01 0.051492 0.118565 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324301D+08 7.510948 17.294597 Rotational 0.179514D+05 4.254099 9.795424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000016567 -0.000028696 0.000011715 2 9 0.000000311 -0.000000538 -0.000036903 3 9 -0.000034689 -0.000000538 0.000012594 4 9 0.000017811 0.000029772 0.000012594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036903 RMS 0.000021059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036214 RMS 0.000025412 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 0.34150 R2 0.01678 0.34151 R3 0.01678 0.01678 0.34151 A1 0.00694 0.00693 -0.00399 0.07169 A2 0.01440 -0.00449 0.01562 -0.00889 0.28893 A3 -0.00449 0.01440 0.01562 -0.00889 0.04431 D1 -0.00864 -0.00863 -0.00083 -0.07041 -0.04322 A3 D1 A3 0.28893 D1 -0.04322 0.08546 ITU= 0 Eigenvalues --- 0.14170 0.24039 0.31961 0.32895 0.34041 Eigenvalues --- 0.38846 Angle between quadratic step and forces= 8.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01565 -0.00004 0.00000 -0.00009 -0.00009 3.01556 R2 3.01565 -0.00004 0.00000 -0.00009 -0.00009 3.01556 R3 3.01565 -0.00004 0.00000 -0.00009 -0.00009 3.01556 A1 1.70440 -0.00001 0.00000 -0.00003 -0.00003 1.70437 A2 1.70440 -0.00001 0.00000 -0.00003 -0.00003 1.70437 A3 1.70440 -0.00001 0.00000 -0.00003 -0.00003 1.70437 D1 -1.72509 0.00001 0.00000 0.00004 0.00004 -1.72504 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-5.918755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5958 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5958 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5958 -DE/DX = 0.0 ! ! A1 A(2,1,3) 97.655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 97.655 -DE/DX = 0.0 ! ! A3 A(3,1,4) 97.655 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -98.8402 -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 0.446144D+00 0.113399D+01 0.378257D+01 x -0.210314D+00 -0.534566D+00 -0.178312D+01 y 0.364275D+00 0.925895D+00 0.308845D+01 z -0.148715D+00 -0.377995D+00 -0.126086D+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 0.201334D+02 0.298346D+01 0.331955D+01 aniso 0.495176D+01 0.733776D+00 0.816436D+00 xx 0.206832D+02 0.306493D+01 0.341019D+01 yx 0.190571D+01 0.282398D+00 0.314210D+00 yy 0.184826D+02 0.273884D+01 0.304738D+01 zx -0.778107D+00 -0.115304D+00 -0.128293D+00 zy 0.134772D+01 0.199712D+00 0.222209D+00 zz 0.212344D+02 0.314662D+01 0.350109D+01 ---------------------------------------------------------------------- Dipole orientation: 15 0.00000000 -0.00000000 0.28392671 9 -1.31057179 -2.26997692 -1.20730779 9 2.62114357 0.00000000 -1.20730779 9 -1.31057179 2.26997692 -1.20730779 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.446144D+00 0.113399D+01 0.378257D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.446144D+00 0.113399D+01 0.378257D+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 0.201334D+02 0.298346D+01 0.331955D+01 aniso 0.495176D+01 0.733776D+00 0.816436D+00 xx 0.217837D+02 0.322801D+01 0.359165D+01 yx 0.495842D-03 0.734762D-04 0.817533D-04 yy 0.217843D+02 0.322810D+01 0.359174D+01 zx 0.994977D-04 0.147440D-04 0.164050D-04 zy 0.172335D-03 0.255374D-04 0.284142D-04 zz 0.168322D+02 0.249428D+01 0.277526D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\F3P1\CESCHWARZ\16-Jun-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\F3P\\0,1\P,-0.0708273708,0.1226766048,-0.0500825142\F,0.069995904,- 0.1212364621,1.5206826811\F,1.4570453491,-0.1212364621,-0.4409014558\F ,-0.6235288185,-1.3224565178,-0.4409014558\\Version=ES64L-G16RevC.01\S tate=1-A1\HF=-640.9564395\RMSD=5.512e-10\RMSF=2.106e-05\ZeroPoint=0.00 84843\Thermal=0.0125526\ETot=-640.9438869\HTot=-640.9429428\GTot=-640. 9741487\Dipole=-0.2103144,0.3642752,-0.1487147\DipoleDeriv=1.6513312,- 0.0130349,0.0053419,-0.0130349,1.6663827,-0.0092524,0.0053493,-0.00926 53,1.6475016,-0.270304,0.0504114,-0.1671328,0.0504114,-0.3285141,0.289 4824,-0.0301523,0.0522253,-1.0562623,-1.0309384,0.0660254,0.2387832,0. 2897194,-0.3285097,-0.0489586,0.101796,0.0301275,-0.2956258,-0.3500749 ,-0.1033773,-0.0769922,-0.3270713,-1.0093733,-0.2312717,-0.0769892,-0. 0730942,-0.2956258\Polar=20.6831703,1.9057139,18.4826414,-0.7781074,1. 3477215,21.2344451\Quadrupole=-0.0974106,0.2922317,-0.1948211,-0.33744 01,0.1377593,-0.2386062\PG=C03V [C3(P1),3SGV(F1)]\NImag=0\\0.39848552, -0.01198948,0.41232979,0.00489569,-0.00847958,0.39501264,-0.03760741,0 .01663598,-0.04483850,0.03356874,0.01663598,-0.05681698,0.07766256,-0. 00437465,0.03862015,-0.03104011,0.05376304,-0.30751314,0.02354854,-0.0 4078727,0.33429960,-0.30137425,0.05623434,0.06221460,0.00177250,-0.003 29332,0.01425040,0.31568624,0.07876681,-0.05681695,-0.01020250,-0.0086 8334,0.00934505,-0.00042307,-0.03991283,0.03862015,0.04841651,-0.00223 583,-0.04375017,0.02864416,-0.00804571,-0.01339302,-0.07619506,0.00947 130,0.05218209,-0.05949906,-0.06087990,-0.02227167,0.00226587,-0.00896 819,-0.00675881,-0.01608846,-0.03017003,-0.00086505,0.07332115,-0.0834 1237,-0.29869214,-0.05898068,-0.00357817,0.00885168,-0.01255274,-0.013 02756,0.00885168,0.00081072,0.10001673,0.28098524,-0.02227197,-0.04304 784,-0.04375017,-0.00735429,-0.02882942,-0.01339302,-0.00026958,0.0011 5452,0.00496131,0.02989514,0.07072250,0.05218209\\-0.00001657,0.000028 70,-0.00001171,-0.00000031,0.00000054,0.00003690,0.00003469,0.00000054 ,-0.00001259,-0.00001781,-0.00002977,-0.00001259\\\@ The archive entry for this job was punched. THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:12:00 2020.