Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/416721/Gau-28047.inp" -scrdir="/scratch/webmo-13362/416721/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28048. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Sep-2019 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ CHFCl2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.76 B2 1.76 B3 1.49 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) 1.76 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.49 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 17 0 0.000000 0.000000 1.760000 3 17 0 1.659344 0.000000 -0.586667 4 9 0 -0.702393 1.216580 -0.496667 5 1 0 -0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.760000 0.000000 3 Cl 1.760000 2.874068 0.000000 4 F 1.490000 2.658189 2.658189 0.000000 5 H 1.090000 2.358948 2.358948 2.119182 0.000000 Stoichiometry CHCl2F Framework group CS[SG(CHF),X(Cl2)] Deg. of freedom 6 Full point group CS NOp 2 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 -0.201185 0.523541 0.000000 2 17 0 -0.201185 -0.492595 1.437034 3 17 0 -0.201185 -0.492595 -1.437034 4 9 0 1.015395 1.383793 0.000000 5 1 0 -1.091166 1.152853 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1594471 3.3685878 2.2880822 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.4299206842 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 70 RedAO= T EigKep= 6.68D-03 NBF= 43 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 43 27 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4882083. 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) = -1058.91151244 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57650-101.57650 -24.71041 -10.39888 -9.49429 Alpha occ. eigenvalues -- -9.49428 -7.25865 -7.25862 -7.24813 -7.24812 Alpha occ. eigenvalues -- -7.24775 -7.24775 -1.18896 -0.92740 -0.85260 Alpha occ. eigenvalues -- -0.67468 -0.53643 -0.50906 -0.49647 -0.39824 Alpha occ. eigenvalues -- -0.39781 -0.36133 -0.34173 -0.34063 -0.32453 Alpha virt. eigenvalues -- -0.02300 0.02008 0.03189 0.09231 0.31358 Alpha virt. eigenvalues -- 0.37391 0.40515 0.40801 0.41434 0.43268 Alpha virt. eigenvalues -- 0.46357 0.47387 0.48847 0.51680 0.60908 Alpha virt. eigenvalues -- 0.76071 0.77841 0.81743 0.83418 0.84313 Alpha virt. eigenvalues -- 0.85024 0.86778 0.95092 0.96104 1.02443 Alpha virt. eigenvalues -- 1.03179 1.14323 1.24650 1.28441 1.35029 Alpha virt. eigenvalues -- 1.52535 1.57034 1.78047 1.85172 1.85829 Alpha virt. eigenvalues -- 1.87378 2.07054 2.10414 2.27512 2.29544 Alpha virt. eigenvalues -- 2.88891 3.91420 4.10993 4.25065 4.31628 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.000418 0.240821 0.240821 0.197132 0.352001 2 Cl 0.240821 16.891018 -0.081564 -0.030874 -0.054692 3 Cl 0.240821 -0.081564 16.891018 -0.030874 -0.054692 4 F 0.197132 -0.030874 -0.030874 9.173511 -0.026337 5 H 0.352001 -0.054692 -0.054692 -0.026337 0.540551 Mulliken charges: 1 1 C -0.031193 2 Cl 0.035291 3 Cl 0.035291 4 F -0.282558 5 H 0.243169 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.211976 2 Cl 0.035291 3 Cl 0.035291 4 F -0.282558 Electronic spatial extent (au): = 475.2898 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5818 Y= 0.2894 Z= -0.0000 Tot= 1.6081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7114 YY= -35.6511 ZZ= -35.9211 XY= -2.2643 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0498 YY= 0.1101 ZZ= -0.1599 XY= -2.2643 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3149 YYY= 5.3339 ZZZ= 0.0000 XYY= -0.9751 XXY= 2.9248 XXZ= -0.0000 XZZ= 2.1796 YZZ= -1.6637 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -74.8636 YYYY= -139.0966 ZZZZ= -328.5271 XXXY= -25.1448 XXXZ= 0.0000 YYYX= -26.0255 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -35.3074 XXZZ= -71.4173 YYZZ= -74.1462 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -6.7434 N-N= 2.074299206842D+02 E-N=-2.929753607946D+03 KE= 1.055017093391D+03 Symmetry A' KE= 5.877090256721D+02 Symmetry A" KE= 4.673080677188D+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 6 -0.022784047 0.044648018 -0.016110754 2 17 -0.007485396 0.002478505 0.004973377 3 17 0.002193812 0.002478505 -0.008715091 4 9 0.030897885 -0.055700907 0.021848104 5 1 -0.002822255 0.006095880 -0.001995636 ------------------------------------------------------------------- Cartesian Forces: Max 0.055700907 RMS 0.022404835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067327622 RMS 0.018555849 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 0.29539 R2 0.00000 0.29539 R3 0.00000 0.00000 0.33450 R4 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.25000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.25000 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 0.00237 D2 0.00000 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.07082 0.07773 0.10660 0.18250 0.18426 Eigenvalues --- 0.29539 0.29539 0.33450 0.34813 RFO step: Lambda=-1.57098416D-02 EMin= 7.08210701D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07205254 RMS(Int)= 0.00129855 Iteration 2 RMS(Cart)= 0.00099918 RMS(Int)= 0.00074233 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00074233 ClnCor: largest displacement from symmetrization is 1.98D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.00497 0.00000 0.01599 0.01599 3.34190 R2 3.32592 0.00497 0.00000 0.01599 0.01599 3.34190 R3 2.81569 -0.06733 0.00000 -0.19225 -0.19225 2.62344 R4 2.05980 -0.00298 0.00000 -0.00820 -0.00820 2.05161 A1 1.91063 0.00665 0.00000 0.07269 0.07207 1.98270 A2 1.91063 -0.00272 0.00000 -0.02333 -0.02348 1.88716 A3 1.91063 0.00106 0.00000 0.01281 0.01128 1.92191 A4 1.91063 -0.00272 0.00000 -0.02333 -0.02348 1.88716 A5 1.91063 0.00106 0.00000 0.01281 0.01128 1.92191 A6 1.91063 -0.00333 0.00000 -0.05166 -0.05248 1.85815 D1 2.09440 0.00480 0.00000 0.06045 0.05927 2.15366 D2 -2.09440 -0.00944 0.00000 -0.10471 -0.10529 -2.19968 D3 2.09440 -0.00472 0.00000 -0.05236 -0.05264 2.04175 D4 -2.09440 0.00472 0.00000 0.05236 0.05264 -2.04175 Item Value Threshold Converged? Maximum Force 0.067328 0.000450 NO RMS Force 0.018556 0.000300 NO Maximum Displacement 0.162088 0.001800 NO RMS Displacement 0.072046 0.001200 NO Predicted change in Energy=-8.388257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013497 0.003982 0.009544 2 17 0 -0.050367 0.022857 1.776749 3 17 0 1.658346 0.022857 -0.639736 4 9 0 -0.648594 1.130807 -0.458625 5 1 0 -0.529762 -0.853904 -0.374598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.768460 0.000000 3 Cl 1.768460 2.959577 0.000000 4 F 1.388265 2.565604 2.565604 0.000000 5 H 1.085663 2.372093 2.372093 1.990040 0.000000 Stoichiometry CHCl2F Framework group CS[SG(CHF),X(Cl2)] Deg. of freedom 6 Full point group CS NOp 2 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 -0.188740 0.502850 -0.000000 2 17 0 -0.188740 -0.465486 1.479789 3 17 0 -0.188740 -0.465486 -1.479789 4 9 0 0.953676 1.291624 -0.000000 5 1 0 -1.033495 1.184799 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9668446 3.1913680 2.2921963 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.3180482369 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 70 RedAO= T EigKep= 5.51D-03 NBF= 43 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 43 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/416721/Gau-28048.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.002175 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=4882083. 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) = -1058.92123875 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0036 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 -0.019298392 0.023438154 -0.013646024 2 17 0.001366750 -0.002008951 0.004349771 3 17 0.004556587 -0.002008951 -0.000161339 4 9 0.010307317 -0.014468222 0.007288374 5 1 0.003067739 -0.004952030 0.002169219 ------------------------------------------------------------------- Cartesian Forces: Max 0.023438154 RMS 0.010214263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019117215 RMS 0.005858173 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= -9.73D-03 DEPred=-8.39D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 5.0454D-01 7.7645D-01 Trust test= 1.16D+00 RLast= 2.59D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.29391 R2 -0.00149 0.29391 R3 0.01816 0.01816 0.23061 R4 0.00067 0.00067 0.00448 0.34919 A1 -0.00543 -0.00543 0.05297 0.00102 0.23166 A2 0.00172 0.00172 -0.01355 0.00002 0.00543 A3 -0.00038 -0.00038 -0.00628 -0.00100 -0.00014 A4 0.00172 0.00172 -0.01355 0.00002 0.00543 A5 -0.00038 -0.00038 -0.00628 -0.00100 -0.00014 A6 0.00224 0.00224 -0.00467 0.00143 0.00561 D1 0.00020 0.00020 -0.01647 -0.00160 0.00233 D2 -0.00067 -0.00067 0.05066 0.00488 -0.00728 D3 -0.00033 -0.00033 0.02533 0.00244 -0.00364 D4 0.00033 0.00033 -0.02533 -0.00244 0.00364 A2 A3 A4 A5 A6 A2 0.24848 A3 -0.00025 0.16091 A4 -0.00152 -0.00025 0.24848 A5 -0.00025 0.00091 -0.00025 0.16091 A6 -0.00116 -0.00153 -0.00116 -0.00153 0.16100 D1 -0.00111 0.00134 -0.00111 0.00134 -0.00300 D2 0.00344 -0.00409 0.00344 -0.00409 0.00919 D3 0.00172 -0.00204 0.00172 -0.00204 0.00460 D4 -0.00172 0.00204 -0.00172 0.00204 -0.00460 D1 D2 D3 D4 D1 0.00400 D2 -0.00495 0.01734 D3 -0.00247 0.00749 0.00610 D4 0.00247 -0.00749 -0.00375 0.00610 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08508 0.09033 0.10162 0.17903 0.17978 Eigenvalues --- 0.23261 0.29539 0.30273 0.34966 RFO step: Lambda=-2.63832921D-03 EMin= 8.50755810D-02 Quartic linear search produced a step of 0.15969. Iteration 1 RMS(Cart)= 0.02237227 RMS(Int)= 0.00132789 Iteration 2 RMS(Cart)= 0.00106074 RMS(Int)= 0.00091044 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00091044 ClnCor: largest displacement from symmetrization is 1.09D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34190 0.00428 0.00255 0.01648 0.01903 3.36094 R2 3.34190 0.00428 0.00255 0.01648 0.01903 3.36094 R3 2.62344 -0.01912 -0.03070 -0.06462 -0.09532 2.52812 R4 2.05161 0.00161 -0.00131 0.00537 0.00406 2.05567 A1 1.98270 -0.00042 0.01151 -0.03206 -0.02209 1.96061 A2 1.88716 0.00058 -0.00375 0.01995 0.01668 1.90384 A3 1.92191 -0.00277 0.00180 -0.03260 -0.03229 1.88962 A4 1.88716 0.00058 -0.00375 0.01995 0.01668 1.90384 A5 1.92191 -0.00277 0.00180 -0.03260 -0.03229 1.88962 A6 1.85815 0.00537 -0.00838 0.06645 0.05789 1.91604 D1 2.15366 0.00019 0.00946 -0.01470 -0.00629 2.14737 D2 -2.19968 0.00453 -0.01681 0.08811 0.06984 -2.12985 D3 2.04175 0.00226 -0.00841 0.04405 0.03492 2.07667 D4 -2.04175 -0.00226 0.00841 -0.04405 -0.03492 -2.07667 Item Value Threshold Converged? Maximum Force 0.019117 0.000450 NO RMS Force 0.005858 0.000300 NO Maximum Displacement 0.049181 0.001800 NO RMS Displacement 0.022491 0.001200 NO Predicted change in Energy=-1.490526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006868 0.030008 -0.004857 2 17 0 -0.051371 0.017597 1.773075 3 17 0 1.654547 0.017597 -0.639458 4 9 0 -0.637119 1.122684 -0.450511 5 1 0 -0.516069 -0.861287 -0.364916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.778532 0.000000 3 Cl 1.778532 2.954737 0.000000 4 F 1.337821 2.551206 2.551206 0.000000 5 H 1.087812 2.357835 2.357835 1.989504 0.000000 Stoichiometry CHCl2F Framework group CS[SG(CHF),X(Cl2)] Deg. of freedom 6 Full point group CS NOp 2 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 -0.176944 0.519713 -0.000000 2 17 0 -0.176944 -0.470518 1.477368 3 17 0 -0.176944 -0.470518 -1.477368 4 9 0 0.905972 1.305244 -0.000000 5 1 0 -1.075986 1.132133 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0507201 3.2047351 2.3047769 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.2300468767 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 70 RedAO= T EigKep= 5.15D-03 NBF= 43 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 43 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/416721/Gau-28048.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999914 0.000000 0.000000 -0.013149 Ang= -1.51 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=4882083. 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) = -1058.92264351 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0035 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 -0.002236035 -0.004376228 -0.001581116 2 17 0.000536514 -0.000597607 0.005276417 3 17 0.005153492 -0.000597607 -0.001252975 4 9 -0.003853233 0.006898806 -0.002724647 5 1 0.000399262 -0.001327365 0.000282321 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898806 RMS 0.003219606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008357512 RMS 0.003050385 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-03 DEPred=-1.49D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 8.4853D-01 4.6149D-01 Trust test= 9.42D-01 RLast= 1.54D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.29041 R2 -0.00499 0.29041 R3 0.06056 0.06056 0.37607 R4 -0.00024 -0.00024 0.01031 0.34883 A1 0.00287 0.00287 -0.03342 0.00337 0.21169 A2 -0.00292 -0.00292 0.03082 -0.00125 0.01646 A3 0.00477 0.00477 -0.02577 0.00024 -0.01187 A4 -0.00292 -0.00292 0.03082 -0.00125 0.01646 A5 0.00477 0.00477 -0.02577 0.00024 -0.01187 A6 -0.00833 -0.00833 0.03562 -0.00114 0.02976 D1 -0.00165 -0.00165 -0.01410 -0.00183 0.00612 D2 0.00279 0.00279 0.00425 0.00538 -0.01477 D3 0.00140 0.00140 0.00212 0.00269 -0.00739 D4 -0.00140 -0.00140 -0.00212 -0.00269 0.00739 A2 A3 A4 A5 A6 A2 0.24241 A3 0.00603 0.15578 A4 -0.00759 0.00603 0.24241 A5 0.00603 -0.00422 0.00603 0.15578 A6 -0.01408 0.00906 -0.01408 0.00906 0.13914 D1 -0.00312 0.00262 -0.00312 0.00262 -0.00562 D2 0.00768 -0.00883 0.00768 -0.00883 0.01887 D3 0.00384 -0.00442 0.00384 -0.00442 0.00944 D4 -0.00384 0.00442 -0.00384 0.00442 -0.00944 D1 D2 D3 D4 D1 0.00357 D2 -0.00272 0.01280 D3 -0.00136 0.00522 0.00496 D4 0.00136 -0.00522 -0.00261 0.00496 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07952 0.08007 0.09964 0.18071 0.18210 Eigenvalues --- 0.24239 0.29539 0.34817 0.43383 RFO step: Lambda=-2.96475559D-04 EMin= 7.95180748D-02 Quartic linear search produced a step of -0.09205. Iteration 1 RMS(Cart)= 0.00812272 RMS(Int)= 0.00006514 Iteration 2 RMS(Cart)= 0.00003155 RMS(Int)= 0.00005800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005800 ClnCor: largest displacement from symmetrization is 8.58D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36094 0.00527 -0.00175 0.01764 0.01589 3.37683 R2 3.36094 0.00527 -0.00175 0.01764 0.01589 3.37683 R3 2.52812 0.00836 0.00877 0.00531 0.01408 2.54220 R4 2.05567 0.00081 -0.00037 0.00216 0.00179 2.05745 A1 1.96061 -0.00051 0.00203 -0.00631 -0.00417 1.95644 A2 1.90384 0.00046 -0.00154 0.00507 0.00350 1.90734 A3 1.88962 -0.00056 0.00297 -0.00784 -0.00478 1.88484 A4 1.90384 0.00046 -0.00154 0.00507 0.00350 1.90734 A5 1.88962 -0.00056 0.00297 -0.00784 -0.00478 1.88484 A6 1.91604 0.00073 -0.00533 0.01216 0.00683 1.92287 D1 2.14737 -0.00004 0.00058 -0.00132 -0.00068 2.14669 D2 -2.12985 0.00128 -0.00643 0.01697 0.01064 -2.11920 D3 2.07667 0.00064 -0.00321 0.00849 0.00532 2.08199 D4 -2.07667 -0.00064 0.00321 -0.00849 -0.00532 -2.08199 Item Value Threshold Converged? Maximum Force 0.008358 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.014903 0.001800 NO RMS Displacement 0.008127 0.001200 NO Predicted change in Energy=-1.603365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009588 0.031851 -0.006780 2 17 0 -0.050636 0.014336 1.779603 3 17 0 1.660948 0.014336 -0.640941 4 9 0 -0.643398 1.130571 -0.454951 5 1 0 -0.514205 -0.864495 -0.363598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.786941 0.000000 3 Cl 1.786941 2.964549 0.000000 4 F 1.345272 2.567212 2.567212 0.000000 5 H 1.088758 2.362320 2.362320 2.001331 0.000000 Stoichiometry CHCl2F Framework group CS[SG(CHF),X(Cl2)] Deg. of freedom 6 Full point group CS NOp 2 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 -0.177146 0.523426 -0.000000 2 17 0 -0.177146 -0.474582 1.482275 3 17 0 -0.177146 -0.474582 -1.482275 4 9 0 0.907782 1.318844 -0.000000 5 1 0 -1.084201 1.125627 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9475656 3.1838743 2.2833044 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2278928546 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 70 RedAO= T EigKep= 5.25D-03 NBF= 43 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 43 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/416721/Gau-28048.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001729 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4882083. 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) = -1058.92282592 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 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 -0.001659568 -0.000914057 -0.001173492 2 17 0.000330524 0.000149367 0.001209442 3 17 0.001250448 0.000149367 -0.000091526 4 9 -0.000010811 0.000418977 -0.000007645 5 1 0.000089407 0.000196346 0.000063220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659568 RMS 0.000747512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200016 RMS 0.000519879 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.82D-04 DEPred=-1.60D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 8.4853D-01 9.5390D-02 Trust test= 1.14D+00 RLast= 3.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26264 R2 -0.03275 0.26264 R3 0.04698 0.04698 0.39374 R4 0.00174 0.00174 0.01760 0.35102 A1 0.01048 0.01048 -0.00818 0.00732 0.19247 A2 -0.00810 -0.00810 0.01938 -0.00250 0.02644 A3 0.00610 0.00610 -0.02494 -0.00064 -0.01927 A4 -0.00810 -0.00810 0.01938 -0.00250 0.02644 A5 0.00610 0.00610 -0.02494 -0.00064 -0.01927 A6 -0.01524 -0.01524 0.02405 -0.00189 0.04522 D1 0.01687 0.01687 0.00495 0.00162 0.00494 D2 0.00137 0.00137 0.02321 0.00980 -0.01455 D3 0.00068 0.00068 0.01161 0.00490 -0.00727 D4 -0.00068 -0.00068 -0.01161 -0.00490 0.00727 A2 A3 A4 A5 A6 A2 0.23730 A3 0.00932 0.15481 A4 -0.01270 0.00932 0.23730 A5 0.00932 -0.00519 0.00932 0.15481 A6 -0.02182 0.01319 -0.02182 0.01319 0.12888 D1 -0.00033 -0.00101 -0.00033 -0.00101 -0.00205 D2 0.00799 -0.01203 0.00799 -0.01203 0.02330 D3 0.00400 -0.00602 0.00400 -0.00602 0.01165 D4 -0.00400 0.00602 -0.00400 0.00602 -0.01165 D1 D2 D3 D4 D1 0.00507 D2 -0.00000 0.02339 D3 -0.00000 0.01052 0.00761 D4 0.00000 -0.01052 -0.00526 0.00761 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07067 0.07884 0.10604 0.17938 0.18246 Eigenvalues --- 0.21966 0.29539 0.34691 0.42932 RFO step: Lambda=-1.75043791D-05 EMin= 7.06700418D-02 Quartic linear search produced a step of 0.16317. Iteration 1 RMS(Cart)= 0.00304467 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37683 0.00120 0.00259 0.00373 0.00632 3.38315 R2 3.37683 0.00120 0.00259 0.00373 0.00632 3.38315 R3 2.54220 0.00035 0.00230 -0.00310 -0.00080 2.54140 R4 2.05745 -0.00022 0.00029 -0.00096 -0.00067 2.05679 A1 1.95644 -0.00038 -0.00068 -0.00481 -0.00550 1.95093 A2 1.90734 -0.00012 0.00057 -0.00148 -0.00091 1.90642 A3 1.88484 0.00027 -0.00078 0.00282 0.00204 1.88688 A4 1.90734 -0.00012 0.00057 -0.00148 -0.00091 1.90642 A5 1.88484 0.00027 -0.00078 0.00282 0.00204 1.88688 A6 1.92287 0.00009 0.00111 0.00232 0.00343 1.92630 D1 2.14669 -0.00062 -0.00011 -0.00787 -0.00798 2.13871 D2 -2.11920 0.00014 0.00174 0.00251 0.00425 -2.11495 D3 2.08199 0.00007 0.00087 0.00126 0.00212 2.08412 D4 -2.08199 -0.00007 -0.00087 -0.00126 -0.00212 -2.08412 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.004953 0.001800 NO RMS Displacement 0.003047 0.001200 NO Predicted change in Energy=-1.211762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012210 0.030706 -0.008634 2 17 0 -0.048380 0.015234 1.781221 3 17 0 1.663225 0.015234 -0.639353 4 9 0 -0.643360 1.131202 -0.454924 5 1 0 -0.516155 -0.865778 -0.364977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790287 0.000000 3 Cl 1.790287 2.964586 0.000000 4 F 1.344848 2.568995 2.568995 0.000000 5 H 1.088405 2.366677 2.366677 2.003048 0.000000 Stoichiometry CHCl2F Framework group CS[SG(CHF),X(Cl2)] Deg. of freedom 6 Full point group CS NOp 2 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 -0.177804 0.528450 0.000000 2 17 0 -0.177804 -0.475509 1.482293 3 17 0 -0.177804 -0.475509 -1.482293 4 9 0 0.910649 1.318317 0.000000 5 1 0 -1.083693 1.131766 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9257106 3.1827394 2.2814426 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.0621453089 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 70 RedAO= T EigKep= 5.25D-03 NBF= 43 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 43 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/416721/Gau-28048.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000745 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4882083. 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) = -1058.92283685 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0035 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 0.000209465 0.000137539 0.000148114 2 17 -0.000037369 -0.000079771 0.000002716 3 17 -0.000009896 -0.000079771 -0.000036137 4 9 -0.000138470 -0.000083178 -0.000097913 5 1 -0.000023730 0.000105182 -0.000016780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209465 RMS 0.000099281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224701 RMS 0.000098344 Search for a local minimum. Step number 5 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 5 DE= -1.09D-05 DEPred=-1.21D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.4890D-02 Trust test= 9.03D-01 RLast= 1.50D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.25654 R2 -0.03885 0.25654 R3 0.04021 0.04021 0.37507 R4 0.00607 0.00607 0.01726 0.35042 A1 0.04326 0.04326 0.01904 0.00566 0.15682 A2 0.00451 0.00451 0.02131 -0.00426 0.01870 A3 -0.00444 -0.00444 -0.02708 0.00078 -0.01186 A4 0.00451 0.00451 0.02131 -0.00426 0.01870 A5 -0.00444 -0.00444 -0.02708 0.00078 -0.01186 A6 -0.01192 -0.01192 0.01876 -0.00218 0.05776 D1 -0.02686 -0.02686 -0.02139 0.00311 0.01832 D2 -0.00840 -0.00840 0.02234 0.01096 -0.00496 D3 -0.00420 -0.00420 0.01117 0.00548 -0.00248 D4 0.00420 0.00420 -0.01117 -0.00548 0.00248 A2 A3 A4 A5 A6 A2 0.23246 A3 0.01356 0.15119 A4 -0.01754 0.01356 0.23246 A5 0.01356 -0.00881 0.01356 0.15119 A6 -0.02187 0.01306 -0.02187 0.01306 0.12661 D1 0.00554 -0.00714 0.00554 -0.00714 -0.01583 D2 0.01071 -0.01479 0.01071 -0.01479 0.02300 D3 0.00535 -0.00739 0.00535 -0.00739 0.01150 D4 -0.00535 0.00739 -0.00535 0.00739 -0.01150 D1 D2 D3 D4 D1 0.02925 D2 -0.00979 0.02467 D3 -0.00489 0.01116 0.00793 D4 0.00489 -0.01116 -0.00558 0.00793 ITU= 1 1 1 1 0 Eigenvalues --- 0.07286 0.07825 0.11704 0.18268 0.18359 Eigenvalues --- 0.21161 0.29539 0.34372 0.40655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.99851741D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88762 0.11238 Iteration 1 RMS(Cart)= 0.00073617 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38315 0.00000 -0.00071 0.00068 -0.00003 3.38313 R2 3.38315 0.00000 -0.00071 0.00068 -0.00003 3.38313 R3 2.54140 0.00003 0.00009 0.00001 0.00010 2.54149 R4 2.05679 -0.00007 0.00007 -0.00028 -0.00021 2.05658 A1 1.95093 0.00002 0.00062 -0.00010 0.00052 1.95146 A2 1.90642 0.00013 0.00010 0.00069 0.00079 1.90721 A3 1.88688 -0.00004 -0.00023 -0.00017 -0.00040 1.88648 A4 1.90642 0.00013 0.00010 0.00069 0.00079 1.90721 A5 1.88688 -0.00004 -0.00023 -0.00017 -0.00040 1.88648 A6 1.92630 -0.00022 -0.00039 -0.00098 -0.00137 1.92494 D1 2.13871 0.00020 0.00090 0.00076 0.00165 2.14037 D2 -2.11495 0.00002 -0.00048 0.00031 -0.00017 -2.11512 D3 2.08412 0.00001 -0.00024 0.00016 -0.00008 2.08403 D4 -2.08412 -0.00001 0.00024 -0.00016 0.00008 -2.08403 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-4.502059D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7903 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3448 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0884 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.7803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2301 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 108.1103 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2301 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 108.1103 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3691 -DE/DX = -0.0002 ! ! D1 D(2,1,4,3) 122.5392 -DE/DX = 0.0002 ! ! D2 D(2,1,5,3) -121.178 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 119.411 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -119.411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012210 0.030706 -0.008634 2 17 0 -0.048380 0.015234 1.781221 3 17 0 1.663225 0.015234 -0.639353 4 9 0 -0.643360 1.131202 -0.454924 5 1 0 -0.516155 -0.865778 -0.364977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790287 0.000000 3 Cl 1.790287 2.964586 0.000000 4 F 1.344848 2.568995 2.568995 0.000000 5 H 1.088405 2.366677 2.366677 2.003048 0.000000 Stoichiometry CHCl2F Framework group CS[SG(CHF),X(Cl2)] Deg. of freedom 6 Full point group CS NOp 2 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 -0.177804 0.528450 0.000000 2 17 0 -0.177804 -0.475509 1.482293 3 17 0 -0.177804 -0.475509 -1.482293 4 9 0 0.910649 1.318317 0.000000 5 1 0 -1.083693 1.131766 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9257106 3.1827394 2.2814426 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56854-101.56854 -24.74150 -10.39889 -9.48625 Alpha occ. eigenvalues -- -9.48623 -7.25048 -7.25046 -7.24008 -7.24007 Alpha occ. eigenvalues -- -7.23989 -7.23989 -1.26226 -0.90921 -0.84595 Alpha occ. eigenvalues -- -0.68262 -0.56888 -0.52799 -0.52123 -0.41151 Alpha occ. eigenvalues -- -0.40686 -0.35595 -0.33610 -0.33476 -0.32242 Alpha virt. eigenvalues -- -0.02788 0.02047 0.09038 0.11029 0.31750 Alpha virt. eigenvalues -- 0.37647 0.40668 0.41838 0.42010 0.43690 Alpha virt. eigenvalues -- 0.46683 0.48826 0.50239 0.51788 0.59872 Alpha virt. eigenvalues -- 0.77150 0.77512 0.83045 0.84097 0.84899 Alpha virt. eigenvalues -- 0.85305 0.87223 0.95137 0.95362 1.01080 Alpha virt. eigenvalues -- 1.02492 1.13343 1.24624 1.28746 1.34841 Alpha virt. eigenvalues -- 1.50059 1.52574 1.77540 1.81437 1.88112 Alpha virt. eigenvalues -- 2.04580 2.05442 2.13729 2.40283 2.42335 Alpha virt. eigenvalues -- 2.97331 3.99305 4.20444 4.25398 4.31441 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.938346 0.244756 0.244756 0.225718 0.355674 2 Cl 0.244756 16.920169 -0.068874 -0.039049 -0.057199 3 Cl 0.244756 -0.068874 16.920169 -0.039049 -0.057199 4 F 0.225718 -0.039049 -0.039049 9.105946 -0.032660 5 H 0.355674 -0.057199 -0.057199 -0.032660 0.561622 Mulliken charges: 1 1 C -0.009250 2 Cl 0.000197 3 Cl 0.000197 4 F -0.220906 5 H 0.229763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220512 2 Cl 0.000197 3 Cl 0.000197 4 F -0.220906 Electronic spatial extent (au): = 475.8500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1133 Y= 0.8371 Z= -0.0000 Tot= 1.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5420 YY= -35.2724 ZZ= -36.5791 XY= -1.6934 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2558 YY= 0.5255 ZZ= -0.7813 XY= -1.6934 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5724 YYY= 6.8166 ZZZ= -0.0000 XYY= -0.1701 XXY= 3.3635 XXZ= -0.0000 XZZ= 2.2206 YZZ= -1.1951 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.4419 YYYY= -129.9919 ZZZZ= -349.7727 XXXY= -20.4826 XXXZ= -0.0000 YYYX= -20.9510 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.4854 XXZZ= -74.0567 YYZZ= -77.0578 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.5409 N-N= 2.090621453089D+02 E-N=-2.933008449904D+03 KE= 1.055178702175D+03 Symmetry A' KE= 5.879899143117D+02 Symmetry A" KE= 4.671887878633D+02 B after Tr= 0.008766 0.009900 0.006199 Rot= 0.999991 -0.002456 0.000000 0.003473 Ang= -0.49 deg. Final structure in terms of initial Z-matrix: C Cl,1,B1 Cl,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.79028714 B2=1.79028714 B3=1.34484843 B4=1.088405 A1=111.7803024 A2=109.23006856 A3=108.1103194 D1=-120.99894072 D2=118.87312178 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C1H1Cl2F1\JZHOU\24-Sep-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CHFCl2\\0,1\C,-0.0122 096726,0.0307062842,-0.0086335423\Cl,-0.0483798376,0.0152337879,1.7812 213043\Cl,1.6632249382,0.0152337879,-0.6393533831\F,-0.6433597298,1.13 12024072,-0.4549240277\H,-0.5161554488,-0.8657776348,-0.364977018\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-1058.9228369\RMSD=8.707e-09\RMSF= 9.928e-05\Dipole=-0.2743814,-0.4328817,-0.1940169\Quadrupole=0.0926564 ,0.1514588,-0.2441153,1.0249618,0.4762672,0.7247574\PG=CS [SG(C1H1F1), X(Cl2)]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 44.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:14:06 2019. 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-13362/416721/Gau-28048.chk" ------ CHFCl2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0122096726,0.0307062842,-0.0086335423 Cl,0,-0.0483798376,0.0152337879,1.7812213043 Cl,0,1.6632249382,0.0152337879,-0.6393533831 F,0,-0.6433597298,1.1312024072,-0.4549240277 H,0,-0.5161554488,-0.8657776348,-0.364977018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7903 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7903 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3448 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.7803 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2301 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.1103 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.2301 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.1103 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3691 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 122.5392 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -121.178 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 119.411 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -119.411 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 -0.012210 0.030706 -0.008634 2 17 0 -0.048380 0.015234 1.781221 3 17 0 1.663225 0.015234 -0.639353 4 9 0 -0.643360 1.131202 -0.454924 5 1 0 -0.516155 -0.865778 -0.364977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790287 0.000000 3 Cl 1.790287 2.964586 0.000000 4 F 1.344848 2.568995 2.568995 0.000000 5 H 1.088405 2.366677 2.366677 2.003048 0.000000 Stoichiometry CHCl2F Framework group CS[SG(CHF),X(Cl2)] Deg. of freedom 6 Full point group CS NOp 2 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 -0.177804 0.528450 0.000000 2 17 0 -0.177804 -0.475509 1.482293 3 17 0 -0.177804 -0.475509 -1.482293 4 9 0 0.910649 1.318317 0.000000 5 1 0 -1.083693 1.131766 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9257106 3.1827394 2.2814426 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.0621453089 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+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= 70 RedAO= T EigKep= 5.25D-03 NBF= 43 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 43 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/416721/Gau-28048.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4882083. 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) = -1058.92283685 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 70 NOA= 25 NOB= 25 NVA= 45 NVB= 45 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=4879788. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 7.50D-15 6.67D-09 XBig12= 3.32D+01 3.00D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 7.50D-15 6.67D-09 XBig12= 3.78D+00 6.14D-01. 15 vectors produced by pass 2 Test12= 7.50D-15 6.67D-09 XBig12= 5.25D-02 6.06D-02. 15 vectors produced by pass 3 Test12= 7.50D-15 6.67D-09 XBig12= 2.68D-04 6.28D-03. 15 vectors produced by pass 4 Test12= 7.50D-15 6.67D-09 XBig12= 6.57D-07 2.36D-04. 13 vectors produced by pass 5 Test12= 7.50D-15 6.67D-09 XBig12= 1.36D-09 1.31D-05. 5 vectors produced by pass 6 Test12= 7.50D-15 6.67D-09 XBig12= 1.50D-12 2.99D-07. 1 vectors produced by pass 7 Test12= 7.50D-15 6.67D-09 XBig12= 1.31D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 94 with 15 vectors. Isotropic polarizability for W= 0.000000 30.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56854-101.56854 -24.74150 -10.39889 -9.48625 Alpha occ. eigenvalues -- -9.48623 -7.25048 -7.25046 -7.24008 -7.24007 Alpha occ. eigenvalues -- -7.23989 -7.23989 -1.26226 -0.90921 -0.84595 Alpha occ. eigenvalues -- -0.68262 -0.56888 -0.52799 -0.52123 -0.41151 Alpha occ. eigenvalues -- -0.40686 -0.35595 -0.33610 -0.33476 -0.32242 Alpha virt. eigenvalues -- -0.02788 0.02047 0.09038 0.11029 0.31750 Alpha virt. eigenvalues -- 0.37647 0.40668 0.41838 0.42010 0.43690 Alpha virt. eigenvalues -- 0.46683 0.48826 0.50239 0.51788 0.59872 Alpha virt. eigenvalues -- 0.77150 0.77512 0.83045 0.84097 0.84899 Alpha virt. eigenvalues -- 0.85305 0.87223 0.95137 0.95362 1.01080 Alpha virt. eigenvalues -- 1.02492 1.13343 1.24624 1.28746 1.34841 Alpha virt. eigenvalues -- 1.50059 1.52574 1.77540 1.81437 1.88112 Alpha virt. eigenvalues -- 2.04580 2.05442 2.13729 2.40283 2.42335 Alpha virt. eigenvalues -- 2.97331 3.99305 4.20444 4.25398 4.31441 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.938346 0.244756 0.244756 0.225718 0.355674 2 Cl 0.244756 16.920169 -0.068874 -0.039049 -0.057199 3 Cl 0.244756 -0.068874 16.920169 -0.039049 -0.057199 4 F 0.225718 -0.039049 -0.039049 9.105946 -0.032660 5 H 0.355674 -0.057199 -0.057199 -0.032660 0.561622 Mulliken charges: 1 1 C -0.009250 2 Cl 0.000197 3 Cl 0.000197 4 F -0.220906 5 H 0.229763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220512 2 Cl 0.000197 3 Cl 0.000197 4 F -0.220906 APT charges: 1 1 C 1.324925 2 Cl -0.366184 3 Cl -0.366184 4 F -0.529203 5 H -0.063354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.261572 2 Cl -0.366184 3 Cl -0.366184 4 F -0.529203 Electronic spatial extent (au): = 475.8500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1133 Y= 0.8371 Z= -0.0000 Tot= 1.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5420 YY= -35.2724 ZZ= -36.5791 XY= -1.6934 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2558 YY= 0.5255 ZZ= -0.7813 XY= -1.6934 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5724 YYY= 6.8166 ZZZ= -0.0000 XYY= -0.1701 XXY= 3.3635 XXZ= -0.0000 XZZ= 2.2206 YZZ= -1.1951 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.4419 YYYY= -129.9919 ZZZZ= -349.7727 XXXY= -20.4826 XXXZ= -0.0000 YYYX= -20.9510 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -32.4854 XXZZ= -74.0567 YYZZ= -77.0578 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.5409 N-N= 2.090621453089D+02 E-N=-2.933008447266D+03 KE= 1.055178701222D+03 Symmetry A' KE= 5.879899138686D+02 Symmetry A" KE= 4.671887873531D+02 Exact polarizability: 21.482 0.962 27.882 0.000 -0.000 42.933 Approx polarizability: 30.320 2.631 41.564 0.000 0.000 60.702 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 --- -3.9517 -0.0057 -0.0046 -0.0041 6.1760 7.4761 Low frequencies --- 273.6173 361.3127 450.1640 Diagonal vibrational polarizability: 2.1587107 5.1128943 13.8950151 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 273.6172 361.3127 450.1640 Red. masses -- 21.6070 20.2413 17.7094 Frc consts -- 0.9531 1.5569 2.1144 IR Inten -- 0.2149 0.1085 2.4952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.35 0.00 -0.00 -0.00 -0.06 0.49 0.06 -0.00 2 17 0.06 0.16 0.46 0.16 0.24 -0.20 -0.14 -0.17 0.24 3 17 0.06 0.16 -0.46 -0.16 -0.24 -0.20 -0.14 -0.17 -0.24 4 9 -0.15 -0.35 -0.00 -0.00 -0.00 0.78 0.17 0.59 0.00 5 1 -0.18 -0.45 0.00 -0.00 0.00 -0.38 0.38 -0.13 -0.00 4 5 6 A' A" A' Frequencies -- 727.1934 766.2213 1136.1097 Red. masses -- 6.2837 8.0883 9.2090 Frc consts -- 1.9578 2.7978 7.0033 IR Inten -- 49.1604 277.2503 189.7649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 0.53 0.00 -0.00 -0.00 0.73 0.57 0.33 0.00 2 17 0.04 -0.09 0.08 -0.03 0.06 -0.11 -0.00 0.00 -0.00 3 17 0.04 -0.09 -0.08 0.03 -0.06 -0.11 -0.00 0.00 0.00 4 9 0.06 -0.06 -0.00 0.00 0.00 -0.10 -0.37 -0.23 -0.00 5 1 -0.18 0.75 0.00 0.00 0.00 0.66 0.55 0.28 -0.00 7 8 9 A" A' A' Frequencies -- 1283.7123 1356.7921 3173.9876 Red. masses -- 1.0949 1.1432 1.0893 Frc consts -- 1.0631 1.2400 6.4656 IR Inten -- 71.2831 26.1309 8.5131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.08 -0.03 -0.10 0.00 -0.07 0.05 -0.00 2 17 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 17 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 9 -0.00 -0.00 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 5 1 0.00 0.00 1.00 0.57 0.82 -0.00 0.83 -0.55 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 101.94393 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 260.585708 567.040204 791.052639 X 0.000000 0.478817 0.877915 Y 0.000000 0.877915 -0.478817 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33238 0.15275 0.10949 Rotational constants (GHZ): 6.92571 3.18274 2.28144 Zero-point vibrational energy 56996.7 (Joules/Mol) 13.62255 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 393.67 519.85 647.69 1046.27 1102.42 (Kelvin) 1634.61 1846.98 1952.12 4566.66 Zero-point correction= 0.021709 (Hartree/Particle) Thermal correction to Energy= 0.025842 Thermal correction to Enthalpy= 0.026786 Thermal correction to Gibbs Free Energy= -0.006539 Sum of electronic and zero-point Energies= -1058.901128 Sum of electronic and thermal Energies= -1058.896995 Sum of electronic and thermal Enthalpies= -1058.896051 Sum of electronic and thermal Free Energies= -1058.929376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.216 12.611 70.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.775 Rotational 0.889 2.981 26.261 Vibrational 14.438 6.650 4.102 Vibration 1 0.676 1.722 1.573 Vibration 2 0.735 1.552 1.116 Vibration 3 0.809 1.361 0.795 Q Log10(Q) Ln(Q) Total Bot 0.101781D+04 3.007668 6.925412 Total V=0 0.984159D+13 12.993065 29.917638 Vib (Bot) 0.205562D-09 -9.687058 -22.305276 Vib (Bot) 1 0.705010D+00 -0.151804 -0.349543 Vib (Bot) 2 0.506846D+00 -0.295124 -0.679548 Vib (Bot) 3 0.380893D+00 -0.419197 -0.965237 Vib (V=0) 0.198764D+01 0.298339 0.686950 Vib (V=0) 1 0.136431D+01 0.134915 0.310652 Vib (V=0) 2 0.121196D+01 0.083490 0.192242 Vib (V=0) 3 0.112855D+01 0.052522 0.120937 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.404572D+08 7.606996 17.515756 Rotational 0.122386D+06 5.087731 11.714932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209500 0.000137528 0.000148139 2 17 -0.000037374 -0.000079769 0.000002700 3 17 -0.000009913 -0.000079769 -0.000036137 4 9 -0.000138477 -0.000083171 -0.000097918 5 1 -0.000023736 0.000105181 -0.000016784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209500 RMS 0.000099289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224706 RMS 0.000098345 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 0.19631 R2 0.02984 0.19631 R3 0.04028 0.04028 0.40283 R4 0.00512 0.00512 0.01235 0.35445 A1 0.00504 0.00504 -0.00448 0.00018 0.03303 A2 0.00917 -0.00295 0.00881 -0.00111 -0.01250 A3 0.01893 -0.01552 -0.01827 -0.00095 -0.01686 A4 -0.00295 0.00917 0.00881 -0.00111 -0.01250 A5 -0.01552 0.01893 -0.01827 -0.00095 -0.01686 A6 -0.01513 -0.01513 0.02347 0.00406 0.02640 D1 0.01019 0.01019 0.00568 -0.00119 0.02490 D2 -0.00804 -0.00804 0.02657 0.00090 -0.02012 D3 0.01387 -0.02191 0.01329 0.00045 -0.01006 D4 0.02191 -0.01387 -0.01329 -0.00045 0.01006 A2 A3 A4 A5 A6 A2 0.06949 A3 -0.03484 0.09330 A4 0.00150 0.02309 0.06949 A5 0.02309 -0.03625 -0.03484 0.09330 A6 -0.04903 -0.02853 -0.04903 -0.02853 0.13296 D1 0.02973 -0.02831 0.02973 -0.02831 -0.02977 D2 0.02184 -0.01284 0.02184 -0.01284 0.00138 D3 0.03459 -0.00210 -0.01275 -0.01073 0.00069 D4 0.01275 0.01073 -0.03459 0.00210 -0.00069 D1 D2 D3 D4 D1 0.06860 D2 0.00293 0.03907 D3 0.00147 0.01953 0.04119 D4 -0.00147 -0.01953 0.02166 0.04119 ITU= 0 Eigenvalues --- 0.06788 0.07478 0.12763 0.16224 0.18902 Eigenvalues --- 0.19675 0.23283 0.35198 0.42841 Angle between quadratic step and forces= 21.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060631 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 2.38D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38315 0.00000 0.00000 -0.00019 -0.00019 3.38297 R2 3.38315 0.00000 0.00000 -0.00019 -0.00019 3.38297 R3 2.54140 0.00003 0.00000 0.00014 0.00014 2.54154 R4 2.05679 -0.00007 0.00000 -0.00018 -0.00018 2.05661 A1 1.95093 0.00002 0.00000 0.00051 0.00051 1.95145 A2 1.90642 0.00013 0.00000 0.00063 0.00062 1.90705 A3 1.88688 -0.00004 0.00000 -0.00031 -0.00031 1.88657 A4 1.90642 0.00013 0.00000 0.00063 0.00062 1.90705 A5 1.88688 -0.00004 0.00000 -0.00031 -0.00031 1.88657 A6 1.92630 -0.00022 0.00000 -0.00120 -0.00120 1.92510 D1 2.13871 0.00020 0.00000 0.00143 0.00143 2.14014 D2 -2.11495 0.00002 0.00000 -0.00026 -0.00026 -2.11521 D3 2.08412 0.00001 0.00000 -0.00013 -0.00013 2.08399 D4 -2.08412 -0.00001 0.00000 0.00013 0.00013 -2.08399 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-3.810131D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7903 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3448 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0884 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.7803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2301 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 108.1103 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2301 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 108.1103 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3691 -DE/DX = -0.0002 ! ! D1 D(2,1,4,3) 122.5392 -DE/DX = 0.0002 ! ! D2 D(2,1,5,3) -121.178 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 119.411 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -119.411 -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 0.548009D+00 0.139290D+01 0.464621D+01 x -0.274381D+00 -0.697407D+00 -0.232630D+01 y -0.432882D+00 -0.110028D+01 -0.367012D+01 z -0.194017D+00 -0.493141D+00 -0.164494D+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 0.307657D+02 0.455900D+01 0.507257D+01 aniso 0.191468D+02 0.283727D+01 0.315689D+01 xx 0.328785D+02 0.487208D+01 0.542092D+01 yx -0.865572D+00 -0.128264D+00 -0.142714D+00 yy 0.215128D+02 0.318787D+01 0.354699D+01 zx -0.710965D+01 -0.105354D+01 -0.117222D+01 zy -0.612052D+00 -0.906967D-01 -0.100914D+00 zz 0.379057D+02 0.561705D+01 0.624981D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02758142 -0.05091359 -0.02850760 17 -1.76822998 2.61665019 -1.16866817 17 3.15765845 -0.05185132 -1.16866817 9 -1.18464270 -2.18677702 -0.77549237 1 0.02840272 0.05242966 2.02491885 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.548009D+00 0.139290D+01 0.464621D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.548009D+00 0.139290D+01 0.464621D+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 0.307657D+02 0.455900D+01 0.507257D+01 aniso 0.191468D+02 0.283727D+01 0.315689D+01 xx 0.392034D+02 0.580934D+01 0.646377D+01 yx -0.688465D+01 -0.102020D+01 -0.113513D+01 yy 0.302244D+02 0.447879D+01 0.498333D+01 zx -0.133723D+01 -0.198156D+00 -0.220479D+00 zy -0.246844D+01 -0.365784D+00 -0.406990D+00 zz 0.228692D+02 0.338887D+01 0.377063D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C1H1Cl2F1\JZHOU\24-Sep-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\CHFCl2\\0,1\C,-0.0122096726,0.0307062842,-0.0086335423\Cl,-0.048379 8376,0.0152337879,1.7812213043\Cl,1.6632249382,0.0152337879,-0.6393533 831\F,-0.6433597298,1.1312024072,-0.4549240277\H,-0.5161554488,-0.8657 776348,-0.364977018\\Version=ES64L-G16RevC.01\State=1-A'\HF=-1058.9228 369\RMSD=2.302e-09\RMSF=9.929e-05\ZeroPoint=0.0217089\Thermal=0.025841 7\ETot=-1058.8969952\HTot=-1058.896051\GTot=-1058.9293757\Dipole=-0.27 43811,-0.4328816,-0.1940167\DipoleDeriv=1.4446158,-0.2831818,-0.321547 4,-0.3879347,0.8581757,-0.2743113,-0.3215474,-0.2002398,1.6719841,-0.1 835429,0.0047653,0.0758361,0.0054186,-0.1256056,-0.0121866,0.1562407,0 .0617944,-0.789405,-0.6491523,0.0598488,0.3208585,-0.0096835,-0.125605 6,0.0091709,0.2404539,-0.0161054,-0.3237956,-0.5285708,0.2601655,-0.11 07693,0.4005083,-0.6087921,0.2832021,-0.1107693,0.1839648,-0.4502451,- 0.0833499,-0.0415977,0.035622,-0.0083087,0.0018276,-0.0058751,0.035622 ,-0.029414,-0.1085384\Polar=32.8784533,-0.8655717,21.5128389,-7.109650 8,-0.6120516,37.9057356\Quadrupole=0.0926565,0.1514592,-0.2441158,1.02 49617,0.476268,0.7247574\PG=CS [SG(C1H1F1),X(Cl2)]\NImag=0\\0.36393251 ,0.05743314,0.57413252,0.07018619,0.04061136,0.31430337,-0.03551531,-0 .00454252,0.00144091,0.03257224,-0.00424191,-0.04008757,-0.01419179,-0 .00310360,0.03031723,-0.01030020,-0.02804318,-0.11162661,-0.00187919,- 0.00148263,0.19628895,-0.10595400,-0.02795353,0.01460364,-0.00687614,0 .00007140,0.02249054,0.17691706,-0.01479411,-0.04008757,0.00073128,0.0 0137008,0.00519750,-0.00040866,-0.00243237,0.03031723,0.02634475,0.005 06500,-0.04118791,0.02612235,0.00142794,-0.02406340,-0.05291280,-0.002 43189,0.05194413,-0.10829617,0.09653844,-0.03413732,0.00386660,0.00598 110,-0.01409492,-0.03890294,0.03136383,-0.00080978,0.13252900,0.072646 63,-0.25385114,0.05136892,0.00601928,-0.00145176,0.02756910,0.02799882 ,-0.00145176,-0.00351467,-0.13224107,0.29220199,-0.03413732,0.06826299 ,-0.08415744,-0.01593110,0.03115173,-0.03363333,0.00102640,-0.00474488 ,0.00913621,0.04718982,-0.09350856,0.09916076,-0.11416703,-0.12147553, -0.05209342,0.00595261,0.00129301,0.00378377,-0.02518397,-0.01550742,0 .00125548,0.01080350,0.02557634,0.00185220,0.12259489,-0.11104374,-0.2 4010626,-0.07851978,0.00025676,0.00602459,0.00236537,0.00231567,0.0060 2459,-0.00054638,-0.00164229,-0.03544734,-0.00116128,0.11011360,0.2635 0441,-0.05209342,-0.08589617,-0.07733142,-0.00975296,-0.01690526,-0.02 696562,0.01479221,0.00685415,0.00417097,0.00185220,0.01808521,0.009493 80,0.04520196,0.07786207,0.09063227\\-0.00020950,-0.00013753,-0.000148 14,0.00003737,0.00007977,-0.00000270,0.00000991,0.00007977,0.00003614, 0.00013848,0.00008317,0.00009792,0.00002374,-0.00010518,0.00001678\\\@ The archive entry for this job was punched. I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 37.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:14:25 2019.