Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485836/Gau-15706.inp" -scrdir="/scratch/webmo-13362/485836/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15707. 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; --- NF3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.47 B2 1.47 B3 1.47 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) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.47 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 7 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.470000 3 9 0 1.385929 0.000000 -0.490000 4 9 0 -0.692965 -1.200250 -0.490000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.470000 0.000000 3 F 1.470000 2.400500 0.000000 4 F 1.470000 2.400500 2.400500 0.000000 Stoichiometry F3N Framework group C3V[C3(N),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 7 0 0.000000 0.000000 0.389118 2 9 0 0.000000 1.385929 -0.100882 3 9 0 -1.200250 -0.692965 -0.100882 4 9 0 1.200250 -0.692965 -0.100882 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7988071 8.7988071 4.6163284 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.6051037363 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= 60 RedAO= T EigKep= 4.44D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (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=2565322. 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) = -354.040885449 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.77319 -24.77319 -24.77319 -14.63384 -1.29659 Alpha occ. eigenvalues -- -1.21984 -1.21984 -0.82768 -0.59843 -0.59843 Alpha occ. eigenvalues -- -0.53708 -0.46657 -0.46657 -0.44537 -0.44537 Alpha occ. eigenvalues -- -0.43389 -0.34407 Alpha virt. eigenvalues -- -0.10882 -0.02514 -0.02514 0.60765 0.60765 Alpha virt. eigenvalues -- 0.63714 0.64732 1.02416 1.02416 1.04678 Alpha virt. eigenvalues -- 1.04678 1.07745 1.24912 1.26835 1.28548 Alpha virt. eigenvalues -- 1.28548 1.38764 1.38764 1.43900 1.53183 Alpha virt. eigenvalues -- 1.53183 1.77736 1.77736 1.80193 1.80221 Alpha virt. eigenvalues -- 1.80582 1.80582 1.86960 1.86960 1.88130 Alpha virt. eigenvalues -- 1.93008 2.07084 2.07084 2.39621 2.53030 Alpha virt. eigenvalues -- 2.53030 2.88492 2.92075 2.92075 3.62677 Alpha virt. eigenvalues -- 3.83749 3.83749 4.26502 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.167842 0.093231 0.093231 0.093231 2 F 0.093231 9.115731 -0.012403 -0.012403 3 F 0.093231 -0.012403 9.115731 -0.012403 4 F 0.093231 -0.012403 -0.012403 9.115731 Mulliken charges: 1 1 N 0.552464 2 F -0.184155 3 F -0.184155 4 F -0.184155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.552464 2 F -0.184155 3 F -0.184155 4 F -0.184155 Electronic spatial extent (au): = 233.9064 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0870 Tot= 0.0870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7004 YY= -19.7004 ZZ= -19.6988 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= -0.0005 ZZ= 0.0010 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0374 ZZZ= -2.7970 XYY= 0.0000 XXY= 0.0374 XXZ= -0.6541 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6541 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.4434 YYYY= -88.4434 ZZZZ= -18.3561 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4177 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -29.4811 XXZZ= -17.9255 YYZZ= -17.9255 XXYZ= 0.4177 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.216051037363D+02 E-N=-1.084801363812D+03 KE= 3.512478162088D+02 Symmetry A' KE= 2.435561618735D+02 Symmetry A" KE= 1.076916543353D+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 7 -0.016393337 0.028394093 -0.011591840 2 9 0.014685028 -0.025435214 -0.048295542 3 9 -0.040638464 -0.025435214 0.029943691 4 9 0.042346774 0.022476335 0.029943691 ------------------------------------------------------------------- Cartesian Forces: Max 0.048295542 RMS 0.029992381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061491237 RMS 0.045791272 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 0.35740 R2 0.00000 0.35740 R3 0.00000 0.00000 0.35740 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 0.00230 ITU= 0 Eigenvalues --- 0.07852 0.25000 0.25000 0.35740 0.35740 Eigenvalues --- 0.35740 RFO step: Lambda=-6.24967874D-02 EMin= 7.85153846D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.15221008 RMS(Int)= 0.04965679 Iteration 2 RMS(Cart)= 0.04737977 RMS(Int)= 0.02054507 Iteration 3 RMS(Cart)= 0.00204414 RMS(Int)= 0.02046064 Iteration 4 RMS(Cart)= 0.00010022 RMS(Int)= 0.02046052 Iteration 5 RMS(Cart)= 0.00000463 RMS(Int)= 0.02046052 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.02046052 ClnCor: largest displacement from symmetrization is 9.57D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 -0.04830 0.00000 -0.08944 -0.08642 2.69148 R2 2.77790 -0.04830 0.00000 -0.08944 -0.08642 2.69148 R3 2.77790 -0.04830 0.00000 -0.08944 -0.08642 2.69148 A1 1.91063 -0.00628 0.00000 -0.11691 -0.16321 1.74742 A2 1.91063 -0.04393 0.00000 -0.15997 -0.16321 1.74742 A3 1.91063 -0.04393 0.00000 -0.15997 -0.16321 1.74742 D1 -2.09440 0.06149 0.00000 0.33911 0.30879 -1.78561 Item Value Threshold Converged? Maximum Force 0.061491 0.000450 NO RMS Force 0.045791 0.000300 NO Maximum Displacement 0.198938 0.001800 NO RMS Displacement 0.187769 0.001200 NO Predicted change in Energy=-3.277035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.060780 0.105274 -0.042978 2 9 0 0.041244 -0.071437 1.366600 3 9 0 1.302191 -0.071437 -0.416648 4 9 0 -0.589230 -1.163449 -0.416648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.424270 0.000000 3 F 1.424270 2.184025 0.000000 4 F 1.424270 2.184025 2.184025 0.000000 Stoichiometry F3N Framework group C3V[C3(N),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 7 0 -0.000000 0.000000 0.525894 2 9 0 0.000000 1.260947 -0.136343 3 9 0 -1.092012 -0.630474 -0.136343 4 9 0 1.092012 -0.630474 -0.136343 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0591401 10.0591401 5.5767996 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.0991392773 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= 60 RedAO= T EigKep= 2.48D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/485836/Gau-15707.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) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=2565322. 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) = -354.067966846 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0073 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 7 0.021683942 -0.037557690 0.015332863 2 9 -0.004002252 0.006932103 -0.023358435 3 9 -0.023356627 0.006932103 0.004012786 4 9 0.005674936 0.023693484 0.004012786 ------------------------------------------------------------------- Cartesian Forces: Max 0.037557690 RMS 0.018131317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024264240 RMS 0.016725173 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= -2.71D-02 DEPred=-3.28D-02 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 5.0454D-01 1.3338D+00 Trust test= 8.26D-01 RLast= 4.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33618 R2 -0.02122 0.33618 R3 -0.02122 -0.02122 0.33618 A1 -0.03989 -0.03989 -0.03989 0.19280 A2 -0.01728 -0.01728 -0.01728 -0.04860 0.25058 A3 -0.01728 -0.01728 -0.01728 -0.04860 0.00058 D1 -0.03496 -0.03496 -0.03496 -0.01258 -0.07671 A3 D1 A3 0.25058 D1 -0.07671 0.10368 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15615 0.25000 0.27470 0.31974 0.35740 Eigenvalues --- 0.35740 RFO step: Lambda=-6.31199143D-03 EMin= 1.56153980D-01 Quartic linear search produced a step of 0.01567. Iteration 1 RMS(Cart)= 0.04068669 RMS(Int)= 0.00078106 Iteration 2 RMS(Cart)= 0.00068406 RMS(Int)= 0.00046549 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00046549 ClnCor: largest displacement from symmetrization is 8.08D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69148 -0.02426 -0.00135 -0.07743 -0.07859 2.61290 R2 2.69148 -0.02426 -0.00135 -0.07743 -0.07859 2.61290 R3 2.69148 -0.02426 -0.00135 -0.07743 -0.07859 2.61290 A1 1.74742 0.00287 -0.00256 0.02428 0.02025 1.76767 A2 1.74742 0.00834 -0.00256 0.02258 0.02025 1.76767 A3 1.74742 0.00834 -0.00256 0.02258 0.02025 1.76767 D1 -1.78561 -0.00668 0.00484 -0.03525 -0.03082 -1.81643 Item Value Threshold Converged? Maximum Force 0.024264 0.000450 NO RMS Force 0.016725 0.000300 NO Maximum Displacement 0.053436 0.001800 NO RMS Displacement 0.040841 0.001200 NO Predicted change in Energy=-3.244269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.046874 0.081188 -0.033145 2 9 0 0.041006 -0.071025 1.338323 3 9 0 1.275452 -0.071025 -0.407447 4 9 0 -0.576216 -1.140086 -0.407447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.382685 0.000000 3 F 1.382685 2.138122 0.000000 4 F 1.382685 2.138122 2.138122 0.000000 Stoichiometry F3N Framework group C3V[C3(N),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 7 0 0.000000 0.000000 0.494628 2 9 0 0.000000 1.234446 -0.128237 3 9 0 -1.069061 -0.617223 -0.128237 4 9 0 1.069061 -0.617223 -0.128237 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5755699 10.5755699 5.8188203 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4751322616 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= 60 RedAO= T EigKep= 2.15D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/485836/Gau-15707.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) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=2565322. 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) = -354.071214378 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0067 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 7 0.002357630 -0.004083535 0.001667096 2 9 -0.001279270 0.002215761 0.002235357 3 9 0.001681092 0.002215761 -0.001951227 4 9 -0.002759451 -0.000347988 -0.001951227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083535 RMS 0.002229382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004922455 RMS 0.003365178 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 1 2 3 DE= -3.25D-03 DEPred=-3.24D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.4853D-01 4.3170D-01 Trust test= 1.00D+00 RLast= 1.44D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35387 R2 -0.00353 0.35387 R3 -0.00353 -0.00353 0.35387 A1 0.00365 0.00365 0.00365 0.17663 A2 0.01210 0.01210 0.01210 -0.05576 0.24594 A3 0.01210 0.01210 0.01210 -0.05576 -0.00406 D1 -0.01730 -0.01730 -0.01730 -0.02666 -0.08104 A3 D1 A3 0.24594 D1 -0.08104 0.08914 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15271 0.25000 0.28169 0.35740 0.35740 Eigenvalues --- 0.36769 RFO step: Lambda=-2.71610732D-04 EMin= 1.52706205D-01 Quartic linear search produced a step of -0.01188. Iteration 1 RMS(Cart)= 0.01360721 RMS(Int)= 0.00016417 Iteration 2 RMS(Cart)= 0.00010974 RMS(Int)= 0.00011146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011146 ClnCor: largest displacement from symmetrization is 2.61D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61290 0.00189 0.00093 0.00221 0.00250 2.61540 R2 2.61290 0.00189 0.00093 0.00221 0.00250 2.61540 R3 2.61290 0.00189 0.00093 0.00221 0.00250 2.61540 A1 1.76767 0.00159 -0.00024 0.01222 0.01377 1.78144 A2 1.76767 0.00492 -0.00024 0.01547 0.01377 1.78144 A3 1.76767 0.00492 -0.00024 0.01547 0.01377 1.78144 D1 -1.81643 -0.00419 0.00037 -0.02075 -0.02191 -1.83834 Item Value Threshold Converged? Maximum Force 0.004922 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.015616 0.001800 NO RMS Displacement 0.013019 0.001200 NO Predicted change in Energy=-1.346411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.042103 0.072925 -0.029771 2 9 0 0.038122 -0.066029 1.344904 3 9 0 1.280695 -0.066029 -0.412360 4 9 0 -0.583165 -1.142129 -0.412360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.384007 0.000000 3 F 1.384007 2.152200 0.000000 4 F 1.384007 2.152200 2.152200 0.000000 Stoichiometry F3N Framework group C3V[C3(N),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 7 0 -0.000000 -0.000000 0.484013 2 9 0 0.000000 1.242573 -0.125485 3 9 0 -1.076100 -0.621287 -0.125485 4 9 0 1.076100 -0.621287 -0.125485 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4902743 10.4902743 5.7429469 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0126080775 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= 60 RedAO= T EigKep= 2.22D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/485836/Gau-15707.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2565322. 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) = -354.071298118 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0067 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 7 -0.001056197 0.001829387 -0.000746844 2 9 0.000485068 -0.000840163 -0.000503427 3 9 -0.000312946 -0.000840163 0.000625136 4 9 0.000884075 -0.000149062 0.000625136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829387 RMS 0.000846748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764693 RMS 0.001160384 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 1 2 3 4 DE= -8.37D-05 DEPred=-1.35D-04 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 8.4853D-01 9.8005D-02 Trust test= 6.22D-01 RLast= 3.27D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35530 R2 -0.00211 0.35530 R3 -0.00211 -0.00211 0.35530 A1 0.00430 0.00430 0.00430 0.18111 A2 0.02393 0.02393 0.02393 -0.04085 0.29621 A3 0.02393 0.02393 0.02393 -0.04085 0.04621 D1 -0.03121 -0.03121 -0.03121 -0.03345 -0.10755 A3 D1 A3 0.29621 D1 -0.10755 0.09578 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15156 0.25000 0.30643 0.35740 0.35740 Eigenvalues --- 0.46282 RFO step: Lambda=-4.58279837D-07 EMin= 1.51558459D-01 Quartic linear search produced a step of -0.26581. Iteration 1 RMS(Cart)= 0.00338975 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00001919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001919 ClnCor: largest displacement from symmetrization is 1.41D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61540 -0.00039 -0.00066 0.00067 -0.00003 2.61536 R2 2.61540 -0.00039 -0.00066 0.00067 -0.00003 2.61536 R3 2.61540 -0.00039 -0.00066 0.00067 -0.00003 2.61536 A1 1.78144 -0.00054 -0.00366 -0.00032 -0.00384 1.77760 A2 1.78144 -0.00176 -0.00366 -0.00012 -0.00384 1.77760 A3 1.78144 -0.00176 -0.00366 -0.00012 -0.00384 1.77760 D1 -1.83834 0.00157 0.00582 0.00041 0.00619 -1.83215 Item Value Threshold Converged? Maximum Force 0.001765 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.004524 0.001800 NO RMS Displacement 0.003416 0.001200 NO Predicted change in Energy=-1.240717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.043485 0.075319 -0.030749 2 9 0 0.038910 -0.067394 1.343396 3 9 0 1.279536 -0.067394 -0.411114 4 9 0 -0.581403 -1.141808 -0.411114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.383991 0.000000 3 F 1.383991 2.148827 0.000000 4 F 1.383991 2.148827 2.148827 0.000000 Stoichiometry F3N Framework group C3V[C3(N),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 7 0 -0.000000 -0.000000 0.487123 2 9 0 0.000000 1.240626 -0.126291 3 9 0 -1.074414 -0.620313 -0.126291 4 9 0 1.074414 -0.620313 -0.126291 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5085881 10.5085881 5.7609890 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1072539457 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= 60 RedAO= T EigKep= 2.20D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/485836/Gau-15707.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2565322. 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) = -354.071310700 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0067 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 7 0.000034569 -0.000059876 0.000024444 2 9 -0.000007219 0.000012504 -0.000032494 3 9 -0.000033042 0.000012504 0.000004025 4 9 0.000005692 0.000034867 0.000004025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059876 RMS 0.000027645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033982 RMS 0.000025090 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.26D-05 DEPred=-1.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-03 DXNew= 8.4853D-01 2.7270D-02 Trust test= 1.01D+00 RLast= 9.09D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35628 R2 -0.00112 0.35628 R3 -0.00112 -0.00112 0.35628 A1 0.00467 0.00467 0.00467 0.17937 A2 0.02193 0.02193 0.02193 -0.04427 0.29146 A3 0.02193 0.02193 0.02193 -0.04427 0.04146 D1 -0.02520 -0.02520 -0.02520 -0.03227 -0.10850 A3 D1 A3 0.29146 D1 -0.10850 0.10037 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15391 0.25000 0.31231 0.35740 0.35740 Eigenvalues --- 0.45080 RFO step: Lambda=-1.24306747D-08 EMin= 1.53909345D-01 Quartic linear search produced a step of -0.00995. Iteration 1 RMS(Cart)= 0.00005921 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.10D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61536 -0.00003 0.00000 -0.00011 -0.00011 2.61525 R2 2.61536 -0.00003 0.00000 -0.00011 -0.00011 2.61525 R3 2.61536 -0.00003 0.00000 -0.00011 -0.00011 2.61525 A1 1.77760 0.00001 0.00004 0.00002 0.00006 1.77766 A2 1.77760 0.00002 0.00004 0.00002 0.00006 1.77766 A3 1.77760 0.00002 0.00004 0.00002 0.00006 1.77766 D1 -1.83215 -0.00002 -0.00006 -0.00003 -0.00009 -1.83224 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-7.501251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 -DE/DX = 0.0 ! ! R2 R(1,3) 1.384 -DE/DX = 0.0 ! ! R3 R(1,4) 1.384 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.8489 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.8489 -DE/DX = 0.0 ! ! A3 A(3,1,4) 101.8489 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -104.9744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.043485 0.075319 -0.030749 2 9 0 0.038910 -0.067394 1.343396 3 9 0 1.279536 -0.067394 -0.411114 4 9 0 -0.581403 -1.141808 -0.411114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.383991 0.000000 3 F 1.383991 2.148827 0.000000 4 F 1.383991 2.148827 2.148827 0.000000 Stoichiometry F3N Framework group C3V[C3(N),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 7 0 0.000000 -0.000000 0.487123 2 9 0 -0.000000 1.240626 -0.126291 3 9 0 -1.074414 -0.620313 -0.126291 4 9 0 1.074414 -0.620313 -0.126291 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5085881 10.5085881 5.7609890 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76572 -24.76572 -24.76572 -14.62709 -1.35870 Alpha occ. eigenvalues -- -1.23345 -1.23345 -0.81873 -0.61984 -0.61984 Alpha occ. eigenvalues -- -0.57101 -0.47940 -0.47940 -0.43594 -0.43594 Alpha occ. eigenvalues -- -0.42227 -0.35153 Alpha virt. eigenvalues -- 0.01958 0.01958 0.02258 0.58306 0.58306 Alpha virt. eigenvalues -- 0.61684 0.66975 1.01707 1.01707 1.04367 Alpha virt. eigenvalues -- 1.04367 1.05575 1.22730 1.30393 1.31074 Alpha virt. eigenvalues -- 1.31074 1.35994 1.35994 1.41554 1.53149 Alpha virt. eigenvalues -- 1.53149 1.75694 1.81598 1.82055 1.82055 Alpha virt. eigenvalues -- 1.84346 1.84346 2.07326 2.07326 2.08574 Alpha virt. eigenvalues -- 2.10590 2.10590 2.12815 2.57313 2.57313 Alpha virt. eigenvalues -- 2.61043 2.94693 2.94693 2.99526 3.54784 Alpha virt. eigenvalues -- 3.96265 3.96265 5.04320 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.112204 0.094404 0.094404 0.094404 2 F 0.094404 9.163784 -0.028330 -0.028330 3 F 0.094404 -0.028330 9.163784 -0.028330 4 F 0.094404 -0.028330 -0.028330 9.163784 Mulliken charges: 1 1 N 0.604583 2 F -0.201528 3 F -0.201528 4 F -0.201528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.604583 2 F -0.201528 3 F -0.201528 4 F -0.201528 Electronic spatial extent (au): = 199.4742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0950 Tot= 0.0950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5690 YY= -19.5690 ZZ= -19.5075 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0205 YY= -0.0205 ZZ= 0.0410 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.2785 ZZZ= -3.4915 XYY= -0.0000 XXY= 0.2785 XXZ= -0.8972 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8972 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.6088 YYYY= -73.6088 ZZZZ= -21.6568 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.5594 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -24.5363 XXZZ= -15.4718 YYZZ= -15.4718 XXYZ= 0.5594 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.321072539457D+02 E-N=-1.105999180229D+03 KE= 3.517123175088D+02 Symmetry A' KE= 2.435532754652D+02 Symmetry A" KE= 1.081590420437D+02 B after Tr= -0.005131 0.008886 -0.003628 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Variables: B1=1.38399086 B2=1.38399086 B3=1.38399086 A1=101.84892349 A2=101.84892349 D1=104.97436487 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\F3N1\CESCHWARZ\16-Jun-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\NF3\\0,1\N,-0.0434854 116,0.0753189423,-0.0307488294\F,0.038910068,-0.0673942147,1.343396225 4\F,1.2795361304,-0.0673942147,-0.4111139779\F,-0.5814029632,-1.141807 9013,-0.4111139779\\Version=ES64L-G16RevC.01\State=1-A1\HF=-354.071310 7\RMSD=6.946e-09\RMSF=2.764e-05\Dipole=-0.0176244,0.0305264,-0.0124623 \Quadrupole=-0.0050782,0.0152346,-0.0101564,-0.0175914,0.0071817,-0.01 2439\PG=C03V [C3(N1),3SGV(F1)]\\@ The archive entry for this job was punched. I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:05:04 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-13362/485836/Gau-15707.chk" --- NF3 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0434854116,0.0753189423,-0.0307488294 F,0,0.038910068,-0.0673942147,1.3433962254 F,0,1.2795361304,-0.0673942147,-0.4111139779 F,0,-0.5814029632,-1.1418079013,-0.4111139779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.384 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.384 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.8489 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.8489 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 101.8489 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -104.9744 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 7 0 -0.043485 0.075319 -0.030749 2 9 0 0.038910 -0.067394 1.343396 3 9 0 1.279536 -0.067394 -0.411114 4 9 0 -0.581403 -1.141808 -0.411114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.383991 0.000000 3 F 1.383991 2.148827 0.000000 4 F 1.383991 2.148827 2.148827 0.000000 Stoichiometry F3N Framework group C3V[C3(N),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 7 0 -0.000000 0.000000 0.487123 2 9 0 0.000000 1.240626 -0.126291 3 9 0 -1.074414 -0.620313 -0.126291 4 9 0 1.074414 -0.620313 -0.126291 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5085881 10.5085881 5.7609890 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1072539457 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= 60 RedAO= T EigKep= 2.20D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/485836/Gau-15707.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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2565322. 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) = -354.071310700 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 60 NOA= 17 NOB= 17 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=2565679. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.12D-15 1.11D-08 XBig12= 1.10D+01 1.99D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.12D-15 1.11D-08 XBig12= 2.59D+00 6.38D-01. 9 vectors produced by pass 2 Test12= 8.12D-15 1.11D-08 XBig12= 1.03D-01 1.32D-01. 9 vectors produced by pass 3 Test12= 8.12D-15 1.11D-08 XBig12= 6.65D-04 6.10D-03. 9 vectors produced by pass 4 Test12= 8.12D-15 1.11D-08 XBig12= 8.68D-06 8.45D-04. 9 vectors produced by pass 5 Test12= 8.12D-15 1.11D-08 XBig12= 2.24D-08 3.72D-05. 7 vectors produced by pass 6 Test12= 8.12D-15 1.11D-08 XBig12= 8.47D-11 3.56D-06. 3 vectors produced by pass 7 Test12= 8.12D-15 1.11D-08 XBig12= 1.52D-13 1.16D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 13.44 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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76572 -24.76572 -24.76572 -14.62709 -1.35870 Alpha occ. eigenvalues -- -1.23345 -1.23345 -0.81873 -0.61984 -0.61984 Alpha occ. eigenvalues -- -0.57101 -0.47940 -0.47940 -0.43594 -0.43594 Alpha occ. eigenvalues -- -0.42227 -0.35153 Alpha virt. eigenvalues -- 0.01958 0.01958 0.02258 0.58306 0.58306 Alpha virt. eigenvalues -- 0.61684 0.66975 1.01707 1.01707 1.04367 Alpha virt. eigenvalues -- 1.04367 1.05575 1.22730 1.30393 1.31074 Alpha virt. eigenvalues -- 1.31074 1.35994 1.35994 1.41554 1.53149 Alpha virt. eigenvalues -- 1.53149 1.75694 1.81598 1.82055 1.82055 Alpha virt. eigenvalues -- 1.84346 1.84346 2.07326 2.07326 2.08574 Alpha virt. eigenvalues -- 2.10590 2.10590 2.12815 2.57313 2.57313 Alpha virt. eigenvalues -- 2.61043 2.94693 2.94693 2.99526 3.54784 Alpha virt. eigenvalues -- 3.96264 3.96264 5.04320 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.112204 0.094404 0.094404 0.094404 2 F 0.094404 9.163784 -0.028330 -0.028330 3 F 0.094404 -0.028330 9.163784 -0.028330 4 F 0.094404 -0.028330 -0.028330 9.163784 Mulliken charges: 1 1 N 0.604583 2 F -0.201528 3 F -0.201528 4 F -0.201528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.604583 2 F -0.201528 3 F -0.201528 4 F -0.201528 APT charges: 1 1 N 1.180073 2 F -0.393355 3 F -0.393357 4 F -0.393357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.180073 2 F -0.393355 3 F -0.393357 4 F -0.393357 Electronic spatial extent (au): = 199.4742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0950 Tot= 0.0950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5690 YY= -19.5690 ZZ= -19.5075 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0205 YY= -0.0205 ZZ= 0.0410 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2785 ZZZ= -3.4915 XYY= 0.0000 XXY= 0.2785 XXZ= -0.8972 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8972 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.6088 YYYY= -73.6088 ZZZZ= -21.6568 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5594 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -24.5363 XXZZ= -15.4718 YYZZ= -15.4718 XXYZ= 0.5594 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.321072539457D+02 E-N=-1.105999180993D+03 KE= 3.517123180444D+02 Symmetry A' KE= 2.435532757364D+02 Symmetry A" KE= 1.081590423080D+02 Exact polarizability: 15.608 -0.000 15.608 -0.000 -0.000 9.116 Approx polarizability: 25.206 -0.000 25.206 -0.000 0.000 13.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5700 -0.0338 -0.0021 0.0815 6.6364 6.6549 Low frequencies --- 482.0038 482.0048 643.9763 Diagonal vibrational polarizability: 6.5381081 6.5381026 1.1304058 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 -- 482.0038 482.0048 643.9763 Red. masses -- 18.7247 18.7247 18.2153 Frc consts -- 2.5631 2.5631 4.4507 IR Inten -- 0.5256 0.5256 2.7520 Atom AN X Y Z X Y Z X Y Z 1 7 -0.23 0.00 -0.00 0.00 0.23 0.00 -0.00 -0.00 -0.40 2 9 0.61 0.00 0.00 -0.00 0.50 0.06 -0.00 0.52 0.10 3 9 -0.22 -0.48 0.05 0.48 -0.34 -0.03 -0.45 -0.26 0.10 4 9 -0.22 0.48 -0.05 -0.48 -0.34 -0.03 0.45 -0.26 0.10 4 5 6 E E A1 Frequencies -- 929.9999 930.0022 1062.3854 Red. masses -- 15.2406 15.2406 15.2797 Frc consts -- 7.7664 7.7664 10.1608 IR Inten -- 208.1716 208.1725 39.9198 Atom AN X Y Z X Y Z X Y Z 1 7 0.87 0.00 0.00 -0.00 0.87 0.00 -0.00 -0.00 0.86 2 9 -0.09 -0.00 0.00 0.00 -0.34 0.21 0.00 0.20 -0.21 3 9 -0.27 -0.11 -0.18 -0.11 -0.15 -0.11 -0.17 -0.10 -0.21 4 9 -0.27 0.11 0.18 0.11 -0.15 -0.11 0.17 -0.10 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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: 70.99828 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 171.739646 171.739646 313.269339 X 0.707107 0.707107 0.000000 Y -0.707107 0.707107 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.50433 0.50433 0.27648 Rotational constants (GHZ): 10.50859 10.50859 5.76099 Zero-point vibrational energy 27097.6 (Joules/Mol) 6.47649 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 693.50 693.50 926.54 1338.06 1338.07 (Kelvin) 1528.54 Zero-point correction= 0.010321 (Hartree/Particle) Thermal correction to Energy= 0.013892 Thermal correction to Enthalpy= 0.014836 Thermal correction to Gibbs Free Energy= -0.014795 Sum of electronic and zero-point Energies= -354.060990 Sum of electronic and thermal Energies= -354.057419 Sum of electronic and thermal Enthalpies= -354.056475 Sum of electronic and thermal Free Energies= -354.086106 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.717 10.716 62.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.697 Rotational 0.889 2.981 21.556 Vibrational 6.940 4.755 2.110 Vibration 1 0.838 1.290 0.705 Vibration 2 0.838 1.290 0.705 Q Log10(Q) Ln(Q) Total Bot 0.638459D+07 6.805133 15.669397 Total V=0 0.356808D+12 11.552435 26.600465 Vib (Bot) 0.236730D-04 -4.625747 -10.651175 Vib (Bot) 1 0.346385D+00 -0.460442 -1.060206 Vib (Bot) 2 0.346384D+00 -0.460443 -1.060209 Vib (V=0) 0.132299D+01 0.121555 0.279892 Vib (V=0) 1 0.110826D+01 0.044642 0.102793 Vib (V=0) 2 0.110826D+01 0.044642 0.102792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235140D+08 7.371326 16.973105 Rotational 0.114697D+05 4.059554 9.347468 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000034574 -0.000059884 0.000024448 2 9 -0.000007218 0.000012502 -0.000032512 3 9 -0.000033059 0.000012502 0.000004032 4 9 0.000005702 0.000034881 0.000004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059884 RMS 0.000027652 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034000 RMS 0.000025098 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 0.28218 R2 0.05624 0.28218 R3 0.05624 0.05624 0.28218 A1 0.01741 0.01741 -0.01205 0.11477 A2 0.03832 -0.00813 0.04272 -0.05697 0.40675 A3 -0.00813 0.03833 0.04272 -0.05697 0.02434 D1 -0.02667 -0.02667 -0.01060 -0.09026 -0.05756 A3 D1 A3 0.40675 D1 -0.05756 0.12692 ITU= 0 Eigenvalues --- 0.18677 0.21319 0.23752 0.36679 0.39516 Eigenvalues --- 0.50232 Angle between quadratic step and forces= 14.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.86D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61536 -0.00003 0.00000 -0.00010 -0.00010 2.61527 R2 2.61536 -0.00003 0.00000 -0.00010 -0.00010 2.61527 R3 2.61536 -0.00003 0.00000 -0.00010 -0.00010 2.61527 A1 1.77760 0.00001 0.00000 0.00005 0.00005 1.77765 A2 1.77760 0.00002 0.00000 0.00005 0.00005 1.77765 A3 1.77760 0.00002 0.00000 0.00005 0.00005 1.77765 D1 -1.83215 -0.00002 0.00000 -0.00009 -0.00009 -1.83224 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-6.855879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 -DE/DX = 0.0 ! ! R2 R(1,3) 1.384 -DE/DX = 0.0 ! ! R3 R(1,4) 1.384 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.8489 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.8489 -DE/DX = 0.0 ! ! A3 A(3,1,4) 101.8489 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -104.9744 -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 0.373871D-01 0.950286D-01 0.316981D+00 x -0.176245D-01 -0.447969D-01 -0.149426D+00 y 0.305265D-01 0.775905D-01 0.258814D+00 z -0.124624D-01 -0.316762D-01 -0.105660D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.134443D+02 0.199225D+01 0.221667D+01 aniso 0.649180D+01 0.961985D+00 0.107035D+01 xx 0.141657D+02 0.209914D+01 0.233560D+01 yx 0.249874D+01 0.370275D+00 0.411987D+00 yy 0.112804D+02 0.167158D+01 0.185988D+01 zx -0.102004D+01 -0.151155D+00 -0.168183D+00 zy 0.176677D+01 0.261808D+00 0.291301D+00 zz 0.148870D+02 0.220602D+01 0.245453D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 0.00000000 0.17432060 9 -1.17222174 -2.03034761 -0.98486529 9 2.34444348 -0.00000000 -0.98486529 9 -1.17222174 2.03034761 -0.98486529 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.373871D-01 0.950286D-01 0.316981D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.373871D-01 0.950286D-01 0.316981D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.134443D+02 0.199225D+01 0.221667D+01 aniso 0.649180D+01 0.961985D+00 0.107035D+01 xx 0.156083D+02 0.231291D+01 0.257346D+01 yx -0.398405D-04 -0.590375D-05 -0.656881D-05 yy 0.156083D+02 0.231290D+01 0.257345D+01 zx 0.470923D-04 0.697836D-05 0.776448D-05 zy 0.815663D-04 0.120869D-04 0.134485D-04 zz 0.911647D+01 0.135092D+01 0.150310D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\F3N1\CESCHWARZ\16-Jun-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\NF3\\0,1\N,-0.0434854116,0.0753189423,-0.0307488294\F,0.038910068,- 0.0673942147,1.3433962254\F,1.2795361304,-0.0673942147,-0.4111139779\F ,-0.5814029632,-1.1418079013,-0.4111139779\\Version=ES64L-G16RevC.01\S tate=1-A1\HF=-354.0713107\RMSD=1.390e-09\RMSF=2.765e-05\ZeroPoint=0.01 03209\Thermal=0.0138916\ETot=-354.0574191\HTot=-354.0564749\GTot=-354. 0861055\Dipole=-0.0176245,0.0305265,-0.0124624\DipoleDeriv=1.2610018,0 .2803574,-0.1144502,0.2803574,0.9372729,0.1982336,-0.1144524,0.1982373 ,1.3419458,-0.138802,-0.006223,-0.1093119,-0.006223,-0.1316163,0.18933 38,0.0828536,-0.1435067,-0.9096477,-0.8323138,-0.1373793,0.3280497,0.1 764267,-0.131615,-0.0689777,0.1358844,0.041968,-0.2161428,-0.2898817,- 0.1367466,-0.1042884,-0.4505527,-0.6740471,-0.3185883,-0.1042875,-0.09 66953,-0.2161428\Polar=14.1656695,2.4987425,11.2803702,-1.020044,1.766 768,14.8869805\Quadrupole=-0.0050783,0.0152348,-0.0101565,-0.0175916,0 .0071817,-0.0124391\PG=C03V [C3(N1),3SGV(F1)]\NImag=0\\0.34688579,-0.0 4337884,0.39697535,0.01770985,-0.03067436,0.33436736,-0.06887496,0.010 27553,-0.04155770,0.06623016,0.01027553,-0.08074012,0.07198005,0.00716 191,0.05796030,-0.02923395,0.05063468,-0.20979373,0.00307676,-0.005329 11,0.28399905,-0.21638306,0.05116320,0.02291817,0.00114235,-0.00573015 ,0.04882889,0.26173637,0.07128837,-0.08074039,-0.01430544,-0.01149898, 0.01157039,-0.00201224,-0.00263703,0.05796030,0.01059478,-0.00719011,- 0.06228587,0.05934556,-0.01017059,-0.03710309,-0.06604513,0.00852868,0 .08849284,-0.06162798,-0.01805952,0.00092979,0.00150295,-0.01170717,-0 .02267179,-0.04649576,-0.05715230,-0.00389468,0.10662059,-0.03818469,- 0.23549548,-0.02700043,-0.00593834,0.01120979,-0.04329318,-0.04279664, 0.01120979,0.00883234,0.08691912,0.21307609,0.00092943,-0.01277040,-0. 06228587,-0.02086479,-0.05648006,-0.03710309,-0.00570169,0.00778906,0. 01089562,0.02563651,0.06146110,0.08849284\\-0.00003457,0.00005988,-0.0 0002445,0.00000722,-0.00001250,0.00003251,0.00003306,-0.00001250,-0.00 000403,-0.00000570,-0.00003488,-0.00000403\\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:05:22 2020.