Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485833/Gau-15580.inp" -scrdir="/scratch/webmo-13362/485833/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15581. 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; ---- CH3F ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 F 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.09 B2 1.49 B3 1.09 B4 1.09 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.49 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,5) 1.09 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(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 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= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090000 3 9 0 1.404785 0.000000 -0.496667 4 1 0 -0.513831 -0.889981 -0.363333 5 1 0 -0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090000 0.000000 3 F 1.490000 2.119182 0.000000 4 H 1.090000 1.779963 2.119182 0.000000 5 H 1.090000 1.779963 2.119182 1.779963 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] Deg. of freedom 3 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 6 0 -0.000000 -0.000000 -0.684444 2 1 0 -0.000000 1.027662 -1.047778 3 9 0 0.000000 0.000000 0.805556 4 1 0 -0.889981 -0.513831 -1.047778 5 1 0 0.889981 -0.513831 -1.047778 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742734 22.5480037 22.5480037 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.5509529808 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 7.78D-03 NBF= 26 10 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 26 10 ExpMin= 1.61D-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) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1088618. 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) = -139.727663417 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.65639 -10.26105 -1.13323 -0.70344 -0.45855 Alpha occ. eigenvalues -- -0.45855 -0.45102 -0.33409 -0.33409 Alpha virt. eigenvalues -- 0.07628 0.10772 0.16057 0.16057 0.49559 Alpha virt. eigenvalues -- 0.54260 0.54260 0.84355 0.84635 0.84635 Alpha virt. eigenvalues -- 0.95771 1.18286 1.25711 1.25711 1.52881 Alpha virt. eigenvalues -- 1.52881 1.75182 1.86429 1.86429 1.93852 Alpha virt. eigenvalues -- 2.15427 2.15427 2.34139 2.34139 2.90202 Alpha virt. eigenvalues -- 3.91894 4.21720 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.812158 0.363629 0.239203 0.363629 0.363629 2 H 0.363629 0.582549 -0.024460 -0.040807 -0.040807 3 F 0.239203 -0.024460 9.171617 -0.024460 -0.024460 4 H 0.363629 -0.040807 -0.024460 0.582549 -0.040807 5 H 0.363629 -0.040807 -0.024460 -0.040807 0.582549 Mulliken charges: 1 1 C -0.142247 2 H 0.159896 3 F -0.337441 4 H 0.159896 5 H 0.159896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337441 3 F -0.337441 Electronic spatial extent (au): = 80.0030 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.1352 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6238 YY= -11.6238 ZZ= -11.7691 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0485 YY= 0.0485 ZZ= -0.0969 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5212 ZZZ= 4.5681 XYY= 0.0000 XXY= -0.5212 XXZ= 1.3110 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.3110 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9437 YYYY= -15.9437 ZZZZ= -54.5506 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.6287 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.3146 XXZZ= -11.5189 YYZZ= -11.5189 XXYZ= 0.6287 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.555095298076D+01 E-N=-4.016903257920D+02 KE= 1.385665460961D+02 Symmetry A' KE= 1.301339461213D+02 Symmetry A" KE= 8.432599974880D+00 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 6 0.040980046 -0.000000000 -0.014488634 2 1 0.005019801 0.000000000 0.001659288 3 9 -0.052801790 -0.000000000 0.018668252 4 1 0.003400972 -0.002803895 -0.002919453 5 1 0.003400972 0.002803895 -0.002919453 ------------------------------------------------------------------- Cartesian Forces: Max 0.052801790 RMS 0.018456566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056004756 RMS 0.015144910 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34813 R2 0.00000 0.33450 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00235 D2 0.00000 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.05086 0.05718 0.08643 0.16000 0.16000 Eigenvalues --- 0.33450 0.34813 0.34813 0.34813 RFO step: Lambda=-9.96764369D-03 EMin= 5.08565162D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05042978 RMS(Int)= 0.00072214 Iteration 2 RMS(Cart)= 0.00040536 RMS(Int)= 0.00058494 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00058494 ClnCor: largest displacement from symmetrization is 4.08D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 0.00166 0.00000 0.00463 0.00482 2.06463 R2 2.81569 -0.05600 0.00000 -0.16259 -0.16259 2.65311 R3 2.05980 0.00166 0.00000 0.00463 0.00482 2.06463 R4 2.05980 0.00166 0.00000 0.00463 0.00482 2.06463 A1 1.91063 -0.00114 0.00000 -0.02567 -0.02593 1.88470 A2 1.91063 0.00046 0.00000 0.02512 0.02520 1.93584 A3 1.91063 0.00280 0.00000 0.02797 0.02520 1.93584 A4 1.91063 -0.00179 0.00000 -0.02698 -0.02593 1.88470 A5 1.91063 -0.00349 0.00000 -0.02849 -0.02593 1.88470 A6 1.91063 0.00315 0.00000 0.02804 0.02520 1.93584 D1 -2.09440 0.00221 0.00000 0.03258 0.03249 -2.06191 D2 2.09440 -0.00182 0.00000 -0.03176 -0.03249 2.06191 D3 -2.09440 -0.00421 0.00000 -0.06507 -0.06498 -2.15937 D4 2.09440 -0.00239 0.00000 -0.03332 -0.03249 2.06191 Item Value Threshold Converged? Maximum Force 0.056005 0.000450 NO RMS Force 0.015145 0.000300 NO Maximum Displacement 0.151396 0.001800 NO RMS Displacement 0.050030 0.001200 NO Predicted change in Energy=-5.184416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001001 -0.000000 -0.000354 2 1 0 0.029329 0.000000 1.091832 3 9 0 1.324670 0.000000 -0.468342 4 1 0 -0.490253 -0.899944 -0.377770 5 1 0 -0.490253 0.899944 -0.377770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092553 0.000000 3 F 1.403963 2.027819 0.000000 4 H 1.092553 1.799887 2.027819 0.000000 5 H 1.092553 1.799887 2.027819 1.799887 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -0.645756 2 1 0 0.000000 1.039166 -0.983110 3 9 0 -0.000000 -0.000000 0.758207 4 1 0 -0.899944 -0.519583 -0.983110 5 1 0 0.899944 -0.519583 -0.983110 --------------------------------------------------------------------- Rotational constants (GHZ): 154.7894470 25.1661541 25.1661541 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.9996967290 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 6.67D-03 NBF= 26 10 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 26 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/485833/Gau-15581.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) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) ExpMin= 1.61D-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=1088618. 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) = -139.733419733 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0074 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 6 0.018711031 0.000000000 -0.006615348 2 1 -0.003385350 0.000000000 0.001532084 3 9 -0.008238967 -0.000000000 0.002912915 4 1 -0.003543357 -0.000273675 0.001085175 5 1 -0.003543357 0.000273675 0.001085175 ------------------------------------------------------------------- Cartesian Forces: Max 0.018711031 RMS 0.005840404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008738745 RMS 0.002833203 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.76D-03 DEPred=-5.18D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8339D-01 Trust test= 1.11D+00 RLast= 1.94D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34783 R2 0.00848 0.27057 R3 -0.00029 0.00848 0.34783 R4 -0.00029 0.00848 -0.00029 0.34783 A1 0.00069 -0.01391 0.00069 0.00069 0.15858 A2 -0.00070 0.01960 -0.00070 -0.00070 0.00162 A3 -0.00060 -0.00085 -0.00060 -0.00060 0.00081 A4 0.00066 -0.00829 0.00066 0.00066 -0.00120 A5 0.00059 0.00658 0.00059 0.00059 -0.00061 A6 -0.00059 -0.00387 -0.00059 -0.00059 0.00069 D1 0.00007 -0.01888 0.00007 0.00007 -0.00073 D2 -0.00006 0.01576 -0.00006 -0.00006 0.00061 D3 -0.00014 0.03658 -0.00014 -0.00014 0.00142 D4 -0.00008 0.02082 -0.00008 -0.00008 0.00081 A2 A3 A4 A5 A6 A2 0.15834 A3 -0.00137 0.16060 A4 0.00154 0.00027 0.15915 A5 0.00133 -0.00117 0.00008 0.16191 A6 -0.00133 0.00090 0.00008 -0.00154 0.16123 D1 0.00024 0.00184 -0.00117 -0.00234 0.00207 D2 -0.00019 -0.00154 0.00098 0.00195 -0.00173 D3 -0.00046 -0.00356 0.00227 0.00453 -0.00402 D4 -0.00027 -0.00202 0.00129 0.00257 -0.00228 D1 D2 D3 D4 D1 0.00386 D2 -0.00127 0.00341 D3 -0.00293 0.00245 0.00802 D4 -0.00166 0.00139 0.00322 0.00418 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05237 0.06049 0.08933 0.16000 0.16116 Eigenvalues --- 0.27510 0.34813 0.34813 0.35023 RFO step: Lambda=-8.64541884D-04 EMin= 5.23660977D-02 Quartic linear search produced a step of 0.07913. Iteration 1 RMS(Cart)= 0.01249137 RMS(Int)= 0.00067091 Iteration 2 RMS(Cart)= 0.00037611 RMS(Int)= 0.00051703 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00051703 ClnCor: largest displacement from symmetrization is 8.34D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 0.00144 0.00038 0.00451 0.00493 2.06956 R2 2.65311 -0.00874 -0.01287 -0.02906 -0.04193 2.61118 R3 2.06463 0.00144 0.00038 0.00451 0.00493 2.06956 R4 2.06463 0.00144 0.00038 0.00451 0.00493 2.06956 A1 1.88470 0.00074 -0.00205 0.02644 0.02461 1.90931 A2 1.93584 -0.00020 0.00199 -0.02494 -0.02388 1.91196 A3 1.93584 -0.00177 0.00199 -0.02474 -0.02388 1.91196 A4 1.88470 0.00117 -0.00205 0.02630 0.02461 1.90931 A5 1.88470 0.00231 -0.00205 0.02616 0.02461 1.90931 A6 1.93584 -0.00200 0.00199 -0.02475 -0.02388 1.91196 D1 -2.06191 -0.00149 0.00257 -0.03379 -0.03086 -2.09277 D2 2.06191 0.00128 -0.00257 0.03382 0.03086 2.09277 D3 -2.15937 0.00295 -0.00514 0.06746 0.06173 -2.09764 D4 2.06191 0.00167 -0.00257 0.03364 0.03086 2.09277 Item Value Threshold Converged? Maximum Force 0.008739 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.035859 0.001800 NO RMS Displacement 0.012761 0.001200 NO Predicted change in Energy=-4.325747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019977 0.000000 -0.007063 2 1 0 0.021428 0.000000 1.088100 3 9 0 1.322726 -0.000000 -0.467654 4 1 0 -0.495079 -0.894616 -0.372801 5 1 0 -0.495079 0.894616 -0.372801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095164 0.000000 3 F 1.381775 2.028238 0.000000 4 H 1.095164 1.789231 2.028238 0.000000 5 H 1.095164 1.789231 2.028238 1.789231 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] Deg. of freedom 3 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 6 0 -0.000000 -0.000000 -0.630273 2 1 0 0.000000 1.033013 -0.993959 3 9 0 0.000000 0.000000 0.751502 4 1 0 -0.894616 -0.516507 -0.993959 5 1 0 0.894616 -0.516507 -0.993959 --------------------------------------------------------------------- Rotational constants (GHZ): 156.6387071 25.6637765 25.6637765 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.3095440436 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 6.55D-03 NBF= 26 10 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 26 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/485833/Gau-15581.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) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) ExpMin= 1.61D-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=1088618. 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) = -139.733902991 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 6 0.000868873 -0.000000000 -0.000307193 2 1 -0.000678489 -0.000000000 0.000785429 3 9 0.001680941 0.000000000 -0.000594302 4 1 -0.000935662 -0.000445437 0.000058033 5 1 -0.000935662 0.000445437 0.000058033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680941 RMS 0.000695692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782907 RMS 0.000668172 Search for a local minimum. Step number 3 out of a maximum of 24 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 DE= -4.83D-04 DEPred=-4.33D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2900D-01 Trust test= 1.12D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34628 R2 0.01512 0.34809 R3 -0.00185 0.01512 0.34628 R4 -0.00185 0.01512 -0.00185 0.34628 A1 -0.00506 0.03126 -0.00506 -0.00506 0.14118 A2 0.00534 -0.03199 0.00534 0.00534 0.01920 A3 0.00400 -0.02929 0.00400 0.00400 0.01608 A4 -0.00469 0.03058 -0.00469 -0.00469 -0.01797 A5 -0.00372 0.02866 -0.00372 -0.00372 -0.01570 A6 0.00381 -0.02902 0.00381 0.00381 0.01562 D1 -0.00116 0.00202 -0.00116 -0.00116 -0.00257 D2 0.00098 -0.00218 0.00098 0.00098 0.00209 D3 0.00230 -0.00509 0.00230 0.00230 0.00496 D4 0.00132 -0.00290 0.00132 0.00132 0.00286 A2 A3 A4 A5 A6 A2 0.14074 A3 -0.01706 0.14769 A4 0.01859 0.01478 0.14308 A5 0.01699 0.01133 -0.01415 0.14996 A6 -0.01673 -0.01162 0.01422 0.01051 0.14912 D1 0.00171 0.00415 -0.00324 -0.00501 0.00450 D2 -0.00135 -0.00345 0.00267 0.00419 -0.00375 D3 -0.00325 -0.00808 0.00628 0.00978 -0.00878 D4 -0.00190 -0.00463 0.00361 0.00559 -0.00502 D1 D2 D3 D4 D1 0.00469 D2 -0.00201 0.00407 D3 -0.00462 0.00397 0.01149 D4 -0.00261 0.00225 0.00517 0.00527 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04760 0.05451 0.08641 0.15722 0.16000 Eigenvalues --- 0.32364 0.34813 0.34813 0.37428 RFO step: Lambda=-2.54884633D-05 EMin= 4.76037917D-02 Quartic linear search produced a step of 0.04472. Iteration 1 RMS(Cart)= 0.00298433 RMS(Int)= 0.00003647 Iteration 2 RMS(Cart)= 0.00001113 RMS(Int)= 0.00003385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003385 ClnCor: largest displacement from symmetrization is 9.42D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06956 0.00078 0.00022 0.00212 0.00234 2.07190 R2 2.61118 0.00178 -0.00188 0.00494 0.00306 2.61424 R3 2.06956 0.00078 0.00022 0.00212 0.00234 2.07190 R4 2.06956 0.00078 0.00022 0.00212 0.00234 2.07190 A1 1.90931 0.00015 0.00110 0.00277 0.00391 1.91322 A2 1.91196 -0.00006 -0.00107 -0.00272 -0.00391 1.90804 A3 1.91196 -0.00038 -0.00107 -0.00285 -0.00391 1.90804 A4 1.90931 0.00024 0.00110 0.00282 0.00391 1.91322 A5 1.90931 0.00047 0.00110 0.00287 0.00391 1.91322 A6 1.91196 -0.00043 -0.00107 -0.00285 -0.00391 1.90804 D1 -2.09277 -0.00030 -0.00138 -0.00345 -0.00478 -2.09755 D2 2.09277 0.00025 0.00138 0.00340 0.00478 2.09755 D3 -2.09764 0.00057 0.00276 0.00686 0.00956 -2.08808 D4 2.09277 0.00033 0.00138 0.00346 0.00478 2.09755 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.007089 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-1.389784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022201 0.000000 -0.007849 2 1 0 0.019368 0.000000 1.088548 3 9 0 1.326478 -0.000000 -0.468981 4 1 0 -0.497007 -0.894386 -0.371979 5 1 0 -0.497007 0.894386 -0.371979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096401 0.000000 3 F 1.383394 2.033330 0.000000 4 H 1.096401 1.788773 2.033330 0.000000 5 H 1.096401 1.788773 2.033330 1.788773 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] Deg. of freedom 3 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 6 0 -0.000000 -0.000000 -0.630341 2 1 0 -0.000000 1.032749 -0.998478 3 9 0 0.000000 0.000000 0.753053 4 1 0 -0.894386 -0.516374 -0.998478 5 1 0 0.894386 -0.516374 -0.998478 --------------------------------------------------------------------- Rotational constants (GHZ): 156.7189858 25.5748197 25.5748197 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2581093551 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 6.59D-03 NBF= 26 10 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 26 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/485833/Gau-15581.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) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1088618. 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) = -139.733915912 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0074 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 6 0.000089726 -0.000000000 -0.000031723 2 1 0.000036733 0.000000000 -0.000007755 3 9 -0.000194993 -0.000000000 0.000068940 4 1 0.000034267 -0.000004272 -0.000014731 5 1 0.000034267 0.000004272 -0.000014731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194993 RMS 0.000061134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206821 RMS 0.000057673 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.29D-05 DEPred=-1.39D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.4853D-01 4.9990D-02 Trust test= 9.30D-01 RLast= 1.67D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34575 R2 0.01889 0.35868 R3 -0.00238 0.01889 0.34575 R4 -0.00238 0.01889 -0.00238 0.34575 A1 -0.00667 0.01213 -0.00667 -0.00667 0.13581 A2 0.00757 -0.00827 0.00757 0.00757 0.02451 A3 0.00499 -0.02044 0.00499 0.00499 0.02146 A4 -0.00594 0.01555 -0.00594 -0.00594 -0.02335 A5 -0.00405 0.02445 -0.00405 -0.00405 -0.02113 A6 0.00457 -0.02240 0.00457 0.00457 0.02101 D1 -0.00229 -0.01154 -0.00229 -0.00229 -0.00241 D2 0.00174 0.00900 0.00174 0.00174 0.00193 D3 0.00410 0.02094 0.00410 0.00410 0.00462 D4 0.00236 0.01195 0.00236 0.00236 0.00269 A2 A3 A4 A5 A6 A2 0.13578 A3 -0.02300 0.14343 A4 0.02417 0.01969 0.13788 A5 0.02328 0.01501 -0.01886 0.14716 A6 -0.02282 -0.01561 0.01903 0.01379 0.14545 D1 0.00069 0.00562 -0.00377 -0.00735 0.00635 D2 -0.00050 -0.00462 0.00307 0.00606 -0.00523 D3 -0.00130 -0.01082 0.00724 0.01416 -0.01223 D4 -0.00080 -0.00620 0.00417 0.00810 -0.00700 D1 D2 D3 D4 D1 0.00701 D2 -0.00389 0.00560 D3 -0.00899 0.00751 0.01972 D4 -0.00511 0.00426 0.00986 0.00795 ITU= 1 1 1 0 Eigenvalues --- 0.04819 0.05456 0.08600 0.15712 0.16000 Eigenvalues --- 0.32150 0.34813 0.34813 0.38860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.33230322D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96461 0.03539 Iteration 1 RMS(Cart)= 0.00018073 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 8.23D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07190 -0.00001 -0.00008 0.00008 -0.00000 2.07190 R2 2.61424 -0.00021 -0.00011 -0.00040 -0.00051 2.61373 R3 2.07190 -0.00001 -0.00008 0.00008 -0.00000 2.07190 R4 2.07190 -0.00001 -0.00008 0.00008 -0.00000 2.07190 A1 1.91322 -0.00001 -0.00014 0.00001 -0.00013 1.91309 A2 1.90804 0.00000 0.00014 -0.00001 0.00013 1.90817 A3 1.90804 0.00002 0.00014 -0.00001 0.00013 1.90817 A4 1.91322 -0.00001 -0.00014 0.00001 -0.00013 1.91309 A5 1.91322 -0.00003 -0.00014 0.00001 -0.00013 1.91309 A6 1.90804 0.00002 0.00014 -0.00001 0.00013 1.90817 D1 -2.09755 0.00002 0.00017 -0.00001 0.00016 -2.09740 D2 2.09755 -0.00001 -0.00017 0.00001 -0.00016 2.09740 D3 -2.08808 -0.00003 -0.00034 0.00002 -0.00031 -2.08839 D4 2.09755 -0.00002 -0.00017 0.00001 -0.00016 2.09740 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-6.708495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3834 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6193 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3227 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.3227 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6193 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6193 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3227 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.1809 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.1809 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -119.6381 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.1809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022201 -0.000000 -0.007849 2 1 0 0.019368 0.000000 1.088548 3 9 0 1.326478 -0.000000 -0.468981 4 1 0 -0.497007 -0.894386 -0.371979 5 1 0 -0.497007 0.894386 -0.371979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096401 0.000000 3 F 1.383394 2.033330 0.000000 4 H 1.096401 1.788773 2.033330 0.000000 5 H 1.096401 1.788773 2.033330 1.788773 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 -0.000000 -0.630341 2 1 0 0.000000 1.032749 -0.998478 3 9 0 -0.000000 0.000000 0.753053 4 1 0 -0.894386 -0.516374 -0.998478 5 1 0 0.894386 -0.516374 -0.998478 --------------------------------------------------------------------- Rotational constants (GHZ): 156.7189858 25.5748197 25.5748197 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.66560 -10.25497 -1.17281 -0.69534 -0.47567 Alpha occ. eigenvalues -- -0.47196 -0.47196 -0.33252 -0.33252 Alpha virt. eigenvalues -- 0.10576 0.13209 0.16458 0.16458 0.51732 Alpha virt. eigenvalues -- 0.54823 0.54823 0.84211 0.84211 0.85090 Alpha virt. eigenvalues -- 0.95631 1.17160 1.26250 1.26250 1.52268 Alpha virt. eigenvalues -- 1.52268 1.80105 1.83333 1.83333 2.08460 Alpha virt. eigenvalues -- 2.18256 2.18256 2.43057 2.43057 2.97884 Alpha virt. eigenvalues -- 4.04029 4.21350 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.762896 0.365644 0.258982 0.365644 0.365644 2 H 0.365644 0.608550 -0.031268 -0.043005 -0.043005 3 F 0.258982 -0.031268 9.145264 -0.031268 -0.031268 4 H 0.365644 -0.043005 -0.031268 0.608550 -0.043005 5 H 0.365644 -0.043005 -0.031268 -0.043005 0.608550 Mulliken charges: 1 1 C -0.118811 2 H 0.143085 3 F -0.310443 4 H 0.143085 5 H 0.143085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310443 3 F -0.310443 Electronic spatial extent (au): = 75.1560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.7153 Tot= 1.7153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6872 YY= -11.6872 ZZ= -12.0131 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1086 YY= 0.1086 ZZ= -0.2173 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.4449 ZZZ= 4.9504 XYY= 0.0000 XXY= -0.4449 XXZ= 1.4847 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.4847 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3896 YYYY= -16.3896 ZZZZ= -49.6342 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5199 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -5.4632 XXZZ= -10.8688 YYZZ= -10.8688 XXYZ= 0.5199 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.725810935509D+01 E-N=-4.050792689726D+02 KE= 1.387141397017D+02 Symmetry A' KE= 1.302803098626D+02 Symmetry A" KE= 8.433829839041D+00 B after Tr= 0.054440 0.000000 -0.019247 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 F,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.09640071 B2=1.38339409 B3=1.09640071 B4=1.09640071 A1=109.61929413 A2=109.32274211 A3=109.32274211 D1=120.1809381 D2=-120.1809381 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C1H3F1\CESCHWARZ\16-Jun-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH3F\\0,1\C,0.02220 11386,0.,-0.0078492878\H,0.0193676366,0.,1.0885477629\F,1.3264775929,0 .,-0.4689806505\H,-0.4970066393,-0.8943864817,-0.3719792458\H,-0.49700 66393,0.8943864817,-0.3719792458\\Version=ES64L-G16RevC.01\State=1-A1\ HF=-139.7339159\RMSD=4.650e-09\RMSF=6.113e-05\Dipole=-0.6362657,0.,0.2 249539\Quadrupole=-0.1346054,0.0807632,0.0538421,0.,0.0761443,0.\PG=C0 3V [C3(C1F1),3SGV(H1)]\\@ The archive entry for this job was punched. ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:03:20 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-13362/485833/Gau-15581.chk" ---- CH3F ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0222011386,0.,-0.0078492878 H,0,0.0193676366,0.,1.0885477629 F,0,1.3264775929,0.,-0.4689806505 H,0,-0.4970066393,-0.8943864817,-0.3719792458 H,0,-0.4970066393,0.8943864817,-0.3719792458 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.6193 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.3227 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.3227 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6193 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6193 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.3227 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.1809 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.1809 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -119.6381 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.1809 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 6 0 0.022201 0.000000 -0.007849 2 1 0 0.019368 0.000000 1.088548 3 9 0 1.326478 -0.000000 -0.468981 4 1 0 -0.497007 -0.894386 -0.371979 5 1 0 -0.497007 0.894386 -0.371979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096401 0.000000 3 F 1.383394 2.033330 0.000000 4 H 1.096401 1.788773 2.033330 0.000000 5 H 1.096401 1.788773 2.033330 1.788773 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] Deg. of freedom 3 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 6 0 -0.000000 -0.000000 -0.630341 2 1 0 -0.000000 1.032749 -0.998478 3 9 0 0.000000 0.000000 0.753053 4 1 0 -0.894386 -0.516374 -0.998478 5 1 0 0.894386 -0.516374 -0.998478 --------------------------------------------------------------------- Rotational constants (GHZ): 156.7189858 25.5748197 25.5748197 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 36 basis functions, 68 primitive gaussians, 36 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2581093551 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 6.59D-03 NBF= 26 10 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 26 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/485833/Gau-15581.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) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1088618. 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) = -139.733915912 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 36 NOA= 9 NOB= 9 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1089767. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.03D-15 8.33D-09 XBig12= 6.44D+00 1.75D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.03D-15 8.33D-09 XBig12= 7.03D-01 3.07D-01. 12 vectors produced by pass 2 Test12= 2.03D-15 8.33D-09 XBig12= 4.72D-03 2.24D-02. 12 vectors produced by pass 3 Test12= 2.03D-15 8.33D-09 XBig12= 5.91D-06 7.63D-04. 12 vectors produced by pass 4 Test12= 2.03D-15 8.33D-09 XBig12= 4.67D-09 2.94D-05. 5 vectors produced by pass 5 Test12= 2.03D-15 8.33D-09 XBig12= 1.95D-12 4.67D-07. 1 vectors produced by pass 6 Test12= 2.03D-15 8.33D-09 XBig12= 1.06D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 66 with 12 vectors. Isotropic polarizability for W= 0.000000 12.80 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) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.66560 -10.25497 -1.17281 -0.69534 -0.47567 Alpha occ. eigenvalues -- -0.47196 -0.47196 -0.33252 -0.33252 Alpha virt. eigenvalues -- 0.10576 0.13209 0.16458 0.16458 0.51732 Alpha virt. eigenvalues -- 0.54823 0.54823 0.84211 0.84211 0.85090 Alpha virt. eigenvalues -- 0.95631 1.17160 1.26250 1.26250 1.52268 Alpha virt. eigenvalues -- 1.52268 1.80105 1.83333 1.83333 2.08460 Alpha virt. eigenvalues -- 2.18256 2.18256 2.43057 2.43057 2.97884 Alpha virt. eigenvalues -- 4.04029 4.21350 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.762896 0.365644 0.258982 0.365644 0.365644 2 H 0.365644 0.608550 -0.031268 -0.043005 -0.043005 3 F 0.258982 -0.031268 9.145264 -0.031268 -0.031268 4 H 0.365644 -0.043005 -0.031268 0.608550 -0.043005 5 H 0.365644 -0.043005 -0.031268 -0.043005 0.608550 Mulliken charges: 1 1 C -0.118811 2 H 0.143085 3 F -0.310443 4 H 0.143085 5 H 0.143085 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310443 3 F -0.310443 APT charges: 1 1 C 0.602330 2 H -0.049180 3 F -0.454784 4 H -0.049181 5 H -0.049181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.454787 3 F -0.454784 Electronic spatial extent (au): = 75.1560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.7153 Tot= 1.7153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6872 YY= -11.6872 ZZ= -12.0131 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1086 YY= 0.1086 ZZ= -0.2173 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.4449 ZZZ= 4.9504 XYY= 0.0000 XXY= -0.4449 XXZ= 1.4847 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.4847 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.3896 YYYY= -16.3896 ZZZZ= -49.6342 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.5199 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.4632 XXZZ= -10.8688 YYZZ= -10.8688 XXYZ= 0.5199 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.725810935509D+01 E-N=-4.050792687366D+02 KE= 1.387141395941D+02 Symmetry A' KE= 1.302803097729D+02 Symmetry A" KE= 8.433829821196D+00 Exact polarizability: 12.840 -0.000 12.840 0.000 -0.000 12.729 Approx polarizability: 15.325 -0.000 15.325 -0.000 -0.000 16.647 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 --- -5.7369 -0.0148 -0.0028 0.0293 15.3176 15.3586 Low frequencies --- 1091.3301 1204.7330 1204.7335 Diagonal vibrational polarizability: 0.1768544 0.1768400 2.2717873 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1091.3301 1204.7330 1204.7335 Red. masses -- 7.4008 1.2550 1.2550 Frc consts -- 5.1933 1.0732 1.0732 IR Inten -- 91.7666 0.7414 0.7415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.55 0.00 -0.13 -0.00 0.13 0.00 0.00 2 1 0.00 -0.02 0.42 -0.00 0.12 0.75 -0.27 -0.00 -0.00 3 9 0.00 0.00 -0.41 -0.00 0.05 0.00 -0.05 -0.00 -0.00 4 1 0.01 0.01 0.42 -0.06 0.23 -0.38 -0.16 0.06 0.65 5 1 -0.01 0.01 0.42 0.06 0.23 -0.38 -0.16 -0.06 -0.65 4 5 6 E E A1 Frequencies -- 1523.4458 1523.4465 1531.6319 Red. masses -- 1.0526 1.0526 1.1556 Frc consts -- 1.4393 1.4393 1.5972 IR Inten -- 1.4324 1.4318 9.1463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.00 -0.06 0.00 0.00 -0.00 0.00 -0.11 2 1 0.00 -0.15 -0.32 0.73 0.00 0.00 0.00 0.21 0.53 3 9 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 4 1 -0.38 0.51 0.16 0.07 -0.38 0.28 -0.19 -0.11 0.53 5 1 0.38 0.51 0.16 0.07 0.38 -0.28 0.19 -0.11 0.53 7 8 9 A1 E E Frequencies -- 3038.3324 3112.0270 3112.0272 Red. masses -- 1.0278 1.1075 1.1075 Frc consts -- 5.5901 6.3197 6.3197 IR Inten -- 32.0250 52.7165 52.7231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.00 -0.10 0.00 -0.10 -0.00 0.00 2 1 -0.00 0.55 -0.18 0.00 0.77 -0.25 -0.02 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.47 -0.27 -0.18 0.34 0.17 0.13 0.57 0.34 0.22 5 1 0.47 -0.27 -0.18 -0.34 0.17 0.13 0.57 -0.34 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 34.02188 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.515779 70.567113 70.567113 X 0.000000 0.258879 0.965910 Y 0.000000 0.965910 -0.258879 Z 1.000000 -0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.52133 1.22740 1.22740 Rotational constants (GHZ): 156.71899 25.57482 25.57482 Zero-point vibrational energy 103726.4 (Joules/Mol) 24.79122 (Kcal/Mol) Vibrational temperatures: 1570.18 1733.34 1733.34 2191.90 2191.90 (Kelvin) 2203.68 4371.48 4477.51 4477.51 Zero-point correction= 0.039507 (Hartree/Particle) Thermal correction to Energy= 0.042412 Thermal correction to Enthalpy= 0.043356 Thermal correction to Gibbs Free Energy= 0.018085 Sum of electronic and zero-point Energies= -139.694409 Sum of electronic and thermal Energies= -139.691504 Sum of electronic and thermal Enthalpies= -139.690560 Sum of electronic and thermal Free Energies= -139.715831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.614 6.858 53.188 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.504 Rotational 0.889 2.981 16.506 Vibrational 24.836 0.897 0.177 Q Log10(Q) Ln(Q) Total Bot 0.480450D-08 -8.318352 -19.153713 Total V=0 0.714062D+10 9.853736 22.689066 Vib (Bot) 0.681684D-18 -18.166417 -41.829720 Vib (V=0) 0.101314D+01 0.005671 0.013059 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779994D+07 6.892091 15.869627 Rotational 0.903594D+03 2.955973 6.806380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089737 -0.000000000 -0.000031727 2 1 0.000036731 0.000000000 -0.000007751 3 9 -0.000194995 -0.000000000 0.000068941 4 1 0.000034263 -0.000004275 -0.000014732 5 1 0.000034263 0.000004275 -0.000014732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194995 RMS 0.000061135 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206824 RMS 0.000057673 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33763 R2 0.01615 0.38073 R3 0.00373 0.01615 0.33763 R4 0.00373 0.01615 0.00373 0.33763 A1 -0.00183 0.00661 0.00050 -0.00058 0.02778 A2 0.00454 -0.00276 0.00429 -0.00803 -0.00949 A3 0.00718 -0.01627 -0.00905 0.00656 -0.01347 A4 0.00141 0.01034 -0.00167 -0.00273 -0.01029 A5 -0.00164 0.02019 -0.00126 -0.00292 -0.01988 A6 -0.00965 -0.01831 0.00720 0.00774 0.02536 D1 -0.00142 -0.01274 -0.00224 0.00734 -0.02190 D2 0.00118 0.01045 -0.00574 0.00154 0.01357 D3 -0.00405 0.02421 -0.00411 0.00117 0.00440 D4 -0.00522 0.01377 0.00162 -0.00037 -0.00917 A2 A3 A4 A5 A6 A2 0.03912 A3 -0.02322 0.07920 A4 -0.00122 0.02630 0.05429 A5 0.02443 -0.04309 -0.03632 0.10578 A6 -0.02970 -0.02556 -0.03280 -0.03118 0.09409 D1 -0.01173 0.01470 -0.01991 0.03157 0.00732 D2 -0.01097 0.00588 -0.01867 0.01391 -0.00377 D3 -0.01579 -0.00403 0.00540 0.01500 -0.00511 D4 -0.00482 -0.00992 0.02407 0.00109 -0.00134 D1 D2 D3 D4 D1 0.04627 D2 0.00157 0.02878 D3 0.00103 0.01210 0.02476 D4 -0.00054 -0.01668 0.01266 0.02935 ITU= 0 Eigenvalues --- 0.05080 0.06433 0.09123 0.14270 0.16938 Eigenvalues --- 0.33294 0.33526 0.33551 0.40088 Angle between quadratic step and forces= 35.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018007 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07189 R2 2.61424 -0.00021 0.00000 -0.00048 -0.00048 2.61376 R3 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07189 R4 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07189 A1 1.91322 -0.00001 0.00000 -0.00014 -0.00014 1.91308 A2 1.90804 0.00000 0.00000 0.00014 0.00014 1.90818 A3 1.90804 0.00002 0.00000 0.00014 0.00014 1.90818 A4 1.91322 -0.00001 0.00000 -0.00014 -0.00014 1.91308 A5 1.91322 -0.00003 0.00000 -0.00014 -0.00014 1.91308 A6 1.90804 0.00002 0.00000 0.00014 0.00014 1.90818 D1 -2.09755 0.00002 0.00000 0.00017 0.00017 -2.09738 D2 2.09755 -0.00001 0.00000 -0.00017 -0.00017 2.09738 D3 -2.08808 -0.00003 0.00000 -0.00034 -0.00034 -2.08842 D4 2.09755 -0.00002 0.00000 -0.00017 -0.00017 2.09738 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-6.530925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3834 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6193 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3227 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.3227 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6193 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6193 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3227 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.1809 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.1809 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -119.6381 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.1809 -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 0.674862D+00 0.171533D+01 0.572172D+01 x -0.636266D+00 -0.161723D+01 -0.539448D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.224954D+00 0.571776D+00 0.190724D+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 0.128030D+02 0.189720D+01 0.211093D+01 aniso 0.110776D+00 0.164153D-01 0.182644D-01 xx 0.127414D+02 0.188808D+01 0.210077D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.128399D+02 0.190267D+01 0.211701D+01 zx 0.347860D-01 0.515476D-02 0.573544D-02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.128276D+02 0.190086D+01 0.211499D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.04449901 1 1.95161192 0.00000000 0.65117935 9 -0.00000000 -0.00000000 -2.65873496 1 -0.97580596 -1.69014550 0.65117935 1 -0.97580596 1.69014550 0.65117935 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.674862D+00 0.171533D+01 0.572172D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.674862D+00 0.171533D+01 0.572172D+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 0.128030D+02 0.189720D+01 0.211093D+01 aniso 0.110776D+00 0.164153D-01 0.182644D-01 xx 0.128399D+02 0.190268D+01 0.211702D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.128399D+02 0.190267D+01 0.211701D+01 zx 0.413922D-04 0.613369D-05 0.682465D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.127291D+02 0.188626D+01 0.209875D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C1H3F1\CESCHWARZ\16-Jun-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\CH3F\\0,1\C,0.0222011386,0.,-0.0078492878\H,0.0193676366,0.,1.088 5477629\F,1.3264775929,0.,-0.4689806505\H,-0.4970066393,-0.8943864817, -0.3719792458\H,-0.4970066393,0.8943864817,-0.3719792458\\Version=ES64 L-G16RevC.01\State=1-A1\HF=-139.7339159\RMSD=7.539e-10\RMSF=6.114e-05\ ZeroPoint=0.0395073\Thermal=0.0424118\ETot=-139.6915041\HTot=-139.6905 599\GTot=-139.7158313\Dipole=-0.6362656,0.,0.2249539\DipoleDeriv=0.899 2863,0.,-0.1679954,0.,0.4241723,0.,-0.1679941,0.,0.4835303,-0.0095643, 0.,-0.0085765,0.,0.0464524,0.,0.0238271,0.,-0.1844274,-0.7902349,0.,0. 1897706,0.,-0.2535096,0.,0.1897576,0.,-0.3206061,-0.0497446,-0.0663182 ,-0.006598,-0.0927694,-0.1085493,-0.0621194,-0.0227968,-0.0714708,0.01 07495,-0.0497446,0.0663182,-0.006598,0.0927694,-0.1085493,0.0621194,-0 .0227968,0.0714708,0.0107495\Polar=12.7414073,0.,12.8398837,0.034786,0 .,12.8276301\Quadrupole=-0.1346054,0.0807632,0.0538421,0.,0.0761443,0. \PG=C03V [C3(C1F1),3SGV(H1)]\NImag=0\\0.50940476,0.,0.59302968,0.02956 469,0.,0.58257417,-0.05365457,0.,-0.02025060,0.06227664,0.,-0.05673965 ,0.,0.,0.04903953,-0.01291270,0.,-0.31183829,0.00367361,0.,0.33765275, -0.25923548,0.,0.06776602,-0.01475266,0.,0.01448777,0.34351929,0.,-0.0 6756099,0.,0.,0.00394348,0.,0.,0.04587154,0.06776703,0.,-0.09151864,0. 04467294,0.,-0.00724259,-0.10523411,0.,0.08307746,-0.09825770,-0.08690 800,-0.03854060,0.00306533,-0.00171824,-0.00262424,-0.03476592,-0.0282 3230,-0.00360288,0.11948198,-0.09289919,-0.23436475,-0.07592780,0.0015 3794,0.00187828,0.00072280,-0.00358600,0.00887269,0.00428632,0.1059032 7,0.24428319,-0.04220980,-0.07804616,-0.08960905,-0.01404796,-0.028273 53,-0.00928594,0.01148996,0.01300011,0.00784199,0.03994708,0.08211938, 0.08520375,-0.09825770,0.08690800,-0.03854060,0.00306533,0.00171824,-0 .00262424,-0.03476592,0.02823230,-0.00360288,0.01047695,-0.01095552,0. 00482112,0.11948198,0.09289919,-0.23436475,0.07592780,-0.00153794,0.00 187828,-0.00072280,0.00358600,0.00887269,-0.00428632,0.01095552,-0.020 66885,0.01120042,-0.10590327,0.24428319,-0.04220980,0.07804616,-0.0896 0905,-0.01404796,0.02827353,-0.00928594,0.01148996,-0.01300011,0.00784 199,0.00482112,-0.01120042,0.00584957,0.03994708,-0.08211938,0.0852037 5\\-0.00008974,0.,0.00003173,-0.00003673,0.,0.00000775,0.00019500,0.,- 0.00006894,-0.00003426,0.00000427,0.00001473,-0.00003426,-0.00000427,0 .00001473\\\@ The archive entry for this job was punched. A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 9.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:03:30 2020.