Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254189/Gau-5236.inp" -scrdir="/scratch/webmo-13362/254189/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5237. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ---------------------- F3Cl trifluorochloride ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.71 B2 1.71 B3 1.71 A1 90. A2 90. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.71 estimate D2E/DX2 ! ! R2 R(1,3) 1.71 estimate D2E/DX2 ! ! R3 R(1,4) 1.71 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.710000 3 9 0 1.710000 0.000000 0.000000 4 9 0 -1.710000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.710000 0.000000 3 F 1.710000 2.418305 0.000000 4 F 1.710000 2.418305 3.420000 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.349773 2 9 0 0.000000 0.000000 -1.360227 3 9 0 0.000000 1.710000 0.349773 4 9 0 0.000000 -1.710000 0.349773 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4658831 4.5486014 3.2566600 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.0245333912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 6.63D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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) = -759.462526554 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79141 -24.77341 -24.70175 -24.70175 -9.68253 Alpha occ. eigenvalues -- -7.44876 -7.44624 -7.42948 -1.26124 -1.18146 Alpha occ. eigenvalues -- -1.17925 -0.88967 -0.58986 -0.58565 -0.52932 Alpha occ. eigenvalues -- -0.46879 -0.43853 -0.41843 -0.41487 -0.40022 Alpha occ. eigenvalues -- -0.37278 -0.33491 Alpha virt. eigenvalues -- -0.17122 -0.04028 0.28650 0.35024 0.38393 Alpha virt. eigenvalues -- 0.40126 0.59062 0.64054 0.66382 0.76053 Alpha virt. eigenvalues -- 0.81243 1.05706 1.11580 1.12955 1.17532 Alpha virt. eigenvalues -- 1.20339 1.23558 1.26162 1.26426 1.34060 Alpha virt. eigenvalues -- 1.49398 1.55529 1.78798 1.79336 1.80090 Alpha virt. eigenvalues -- 1.81235 1.82863 1.83850 1.84013 1.86496 Alpha virt. eigenvalues -- 1.88099 1.90121 1.93751 1.95131 1.95590 Alpha virt. eigenvalues -- 2.25021 2.27136 2.58262 3.63241 3.76054 Alpha virt. eigenvalues -- 4.28824 4.30391 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.817080 0.093762 0.024404 0.024404 2 F 0.093762 9.198888 -0.015451 -0.015451 3 F 0.024404 -0.015451 9.378995 0.001352 4 F 0.024404 -0.015451 0.001352 9.378995 Mulliken charges: 1 1 Cl 1.040349 2 F -0.261748 3 F -0.389301 4 F -0.389301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.040349 2 F -0.261748 3 F -0.389301 4 F -0.389301 Electronic spatial extent (au): = 323.7689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7730 Tot= 0.7730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5002 YY= -31.5256 ZZ= -25.0937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8730 YY= -4.1525 ZZ= 2.2795 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4386 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1038 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.8258 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5179 YYYY= -198.5712 ZZZZ= -79.7360 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.1931 XXZZ= -17.2068 YYZZ= -45.4768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.900245333912D+02 E-N=-2.186675762437D+03 KE= 7.560889600285D+02 Symmetry A1 KE= 5.483858030583D+02 Symmetry A2 KE= 6.290437144314D+00 Symmetry B1 KE= 5.969004645032D+01 Symmetry B2 KE= 1.417226733756D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 17 0.000000000 0.000000000 0.011730501 2 9 0.000000000 0.000000000 -0.024674014 3 9 0.007751602 0.000000000 0.006471757 4 9 -0.007751602 0.000000000 0.006471757 ------------------------------------------------------------------- Cartesian Forces: Max 0.024674014 RMS 0.008899221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024674014 RMS 0.011294644 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.34713 R2 0.00000 0.34713 R3 0.00000 0.00000 0.34713 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00238 A4 0.00000 0.00238 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00235 0.08492 0.25000 0.34713 0.34713 Eigenvalues --- 0.34713 RFO step: Lambda=-5.30029363D-03 EMin= 2.35051622D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10203571 RMS(Int)= 0.00475893 Iteration 2 RMS(Cart)= 0.00493120 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.96D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23143 -0.02467 0.00000 -0.07001 -0.07001 3.16142 R2 3.23143 0.00775 0.00000 0.02199 0.02199 3.25343 R3 3.23143 0.00775 0.00000 0.02199 0.02199 3.25343 A1 1.57080 -0.00697 0.00000 -0.07727 -0.07727 1.49353 A2 1.57080 -0.00697 0.00000 -0.07727 -0.07727 1.49353 A3 3.14159 -0.01394 0.00000 -0.15454 -0.15454 2.98705 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.024674 0.000450 NO RMS Force 0.011295 0.000300 NO Maximum Displacement 0.178078 0.001800 NO RMS Displacement 0.102854 0.001200 NO Predicted change in Energy=-2.760636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.057186 2 9 0 0.000000 0.000000 1.615765 3 9 0 1.716502 0.000000 0.075711 4 9 0 -1.716502 0.000000 0.075711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.672952 0.000000 3 F 1.721639 2.306111 0.000000 4 F 1.721639 2.306111 3.433004 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.396562 2 9 0 0.000000 0.000000 -1.276390 3 9 0 0.000000 1.716502 0.263665 4 9 0 0.000000 -1.716502 0.263665 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9282788 4.5142065 3.3459062 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.1100284671 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 7.21D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254189/Gau-5237.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) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=3087742. 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) = -759.464917806 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0044 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 17 0.000000000 0.000000000 0.013335874 2 9 0.000000000 0.000000000 -0.007206094 3 9 0.002315486 0.000000000 -0.003064890 4 9 -0.002315486 0.000000000 -0.003064890 ------------------------------------------------------------------- Cartesian Forces: Max 0.013335874 RMS 0.004648327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007206094 RMS 0.004097843 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.39D-03 DEPred=-2.76D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1256D-01 Trust test= 8.66D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27905 R2 0.02086 0.34075 R3 0.02086 -0.00638 0.34075 A1 -0.06351 0.01964 0.01964 0.19388 A2 -0.06351 0.01964 0.01964 -0.05612 0.19388 A3 0.05607 -0.01825 -0.01825 0.03329 0.03329 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.07173 A4 0.00000 0.00238 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.13782 0.25000 0.26657 0.34713 Eigenvalues --- 0.34715 RFO step: Lambda=-5.47912660D-04 EMin= 2.34855562D-03 Quartic linear search produced a step of -0.13379. Iteration 1 RMS(Cart)= 0.02272176 RMS(Int)= 0.00040599 Iteration 2 RMS(Cart)= 0.00040554 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16142 -0.00721 0.00937 -0.03622 -0.02685 3.13457 R2 3.25343 0.00207 -0.00294 0.01090 0.00796 3.26138 R3 3.25343 0.00207 -0.00294 0.01090 0.00796 3.26138 A1 1.49353 0.00351 0.01034 0.01201 0.02235 1.51588 A2 1.49353 0.00351 0.01034 0.01201 0.02235 1.51588 A3 2.98705 0.00702 0.02068 0.02402 0.04470 3.03175 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007206 0.000450 NO RMS Force 0.004098 0.000300 NO Maximum Displacement 0.042769 0.001800 NO RMS Displacement 0.022720 0.001200 NO Predicted change in Energy=-3.670811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.034554 2 9 0 0.000000 0.000000 1.624187 3 9 0 1.723248 0.000000 0.060183 4 9 0 -1.723248 0.000000 0.060183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.658741 0.000000 3 F 1.725851 2.327164 0.000000 4 F 1.725851 2.327164 3.446497 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.378044 2 9 0 0.000000 0.000000 -1.280697 3 9 0 0.000000 1.723248 0.283307 4 9 0 0.000000 -1.723248 0.283307 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8900335 4.4789307 3.3239499 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9099627241 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 7.13D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254189/Gau-5237.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) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=3087742. 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) = -759.465345682 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0044 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 17 0.000000000 0.000000000 0.003824146 2 9 0.000000000 0.000000000 -0.002992967 3 9 0.000902237 0.000000000 -0.000415589 4 9 -0.000902237 0.000000000 -0.000415589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824146 RMS 0.001459322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002992967 RMS 0.001226262 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.28D-04 DEPred=-3.67D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 8.4853D-01 1.8601D-01 Trust test= 1.17D+00 RLast= 6.20D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21591 R2 0.03941 0.33530 R3 0.03941 -0.01183 0.33530 A1 -0.00078 0.00112 0.00112 0.14799 A2 -0.00078 0.00112 0.00112 -0.10201 0.14799 A3 0.02221 -0.00832 -0.00832 0.04332 0.04332 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.10735 A4 0.00000 0.00238 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.13777 0.19912 0.25000 0.34713 Eigenvalues --- 0.34715 RFO step: Lambda=-2.25413401D-05 EMin= 2.34877649D-03 Quartic linear search produced a step of 0.31021. Iteration 1 RMS(Cart)= 0.00557748 RMS(Int)= 0.00001837 Iteration 2 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13457 -0.00299 -0.00833 -0.00839 -0.01672 3.11784 R2 3.26138 0.00088 0.00247 0.00251 0.00498 3.26637 R3 3.26138 0.00088 0.00247 0.00251 0.00498 3.26637 A1 1.51588 0.00050 0.00693 -0.00230 0.00464 1.52051 A2 1.51588 0.00050 0.00693 -0.00230 0.00464 1.52051 A3 3.03175 0.00101 0.01387 -0.00459 0.00927 3.04102 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002993 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.011606 0.001800 NO RMS Displacement 0.005574 0.001200 NO Predicted change in Energy=-3.585497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.028412 2 9 0 0.000000 0.000000 1.621479 3 9 0 1.726303 0.000000 0.058467 4 9 0 -1.726303 0.000000 0.058467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.649891 0.000000 3 F 1.728487 2.328761 0.000000 4 F 1.728487 2.328761 3.452605 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373019 2 9 0 0.000000 0.000000 -1.276872 3 9 0 0.000000 1.726303 0.286140 4 9 0 0.000000 -1.726303 0.286140 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9749190 4.4630961 3.3208086 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9813960777 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254189/Gau-5237.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) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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) = -759.465378213 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0044 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 17 0.000000000 0.000000000 -0.000561312 2 9 0.000000000 0.000000000 0.000657679 3 9 0.000108484 0.000000000 -0.000048183 4 9 -0.000108484 0.000000000 -0.000048183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657679 RMS 0.000254263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657679 RMS 0.000243772 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.25D-05 DEPred=-3.59D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4228D-02 Trust test= 9.07D-01 RLast= 2.14D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25450 R2 0.04150 0.33182 R3 0.04150 -0.01531 0.33182 A1 0.00750 -0.00312 -0.00312 0.14906 A2 0.00750 -0.00312 -0.00312 -0.10094 0.14906 A3 0.01322 -0.00883 -0.00883 0.04098 0.04098 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.08869 A4 0.00000 0.00238 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.12481 0.22407 0.25000 0.34713 Eigenvalues --- 0.35193 RFO step: Lambda=-9.32284949D-07 EMin= 2.34873058D-03 Quartic linear search produced a step of -0.10073. Iteration 1 RMS(Cart)= 0.00103291 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.02D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11784 0.00066 0.00168 0.00081 0.00250 3.12034 R2 3.26637 0.00011 -0.00050 0.00054 0.00004 3.26640 R3 3.26637 0.00011 -0.00050 0.00054 0.00004 3.26640 A1 1.52051 0.00006 -0.00047 0.00080 0.00033 1.52084 A2 1.52051 0.00006 -0.00047 0.00080 0.00033 1.52084 A3 3.04102 0.00012 -0.00093 0.00159 0.00066 3.04168 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.002411 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-8.880981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.028458 2 9 0 0.000000 0.000000 1.622754 3 9 0 1.726351 0.000000 0.057852 4 9 0 -1.726351 0.000000 0.057852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651212 0.000000 3 F 1.728507 2.330066 0.000000 4 F 1.728507 2.330066 3.452702 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373057 2 9 0 0.000000 0.000000 -1.278156 3 9 0 0.000000 1.726351 0.286747 4 9 0 0.000000 -1.726351 0.286747 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9494813 4.4628471 3.3190021 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9200907904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 7.13D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254189/Gau-5237.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) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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) = -759.465379084 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0044 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 17 0.000000000 0.000000000 -0.000039703 2 9 0.000000000 0.000000000 0.000002331 3 9 0.000059559 0.000000000 0.000018686 4 9 -0.000059559 0.000000000 0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059559 RMS 0.000027950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060418 RMS 0.000033647 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.70D-07 DEPred=-8.88D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.63D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25223 R2 0.01886 0.32448 R3 0.01886 -0.02266 0.32448 A1 0.01212 -0.00569 -0.00569 0.15028 A2 0.01212 -0.00569 -0.00569 -0.09972 0.15028 A3 0.02418 -0.01368 -0.01368 0.04373 0.04373 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09482 A4 0.00000 0.00238 D1 0.00000 0.00000 0.00230 ITU= 0 1 1 1 0 Eigenvalues --- 0.00235 0.12654 0.25000 0.25196 0.31392 Eigenvalues --- 0.34713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.71721538D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98685 0.01315 Iteration 1 RMS(Cart)= 0.00015040 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.03D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12034 0.00000 -0.00003 0.00005 0.00001 3.12035 R2 3.26640 0.00006 0.00000 0.00019 0.00019 3.26659 R3 3.26640 0.00006 0.00000 0.00019 0.00019 3.26659 A1 1.52084 -0.00002 0.00000 -0.00010 -0.00011 1.52074 A2 1.52084 -0.00002 0.00000 -0.00010 -0.00011 1.52074 A3 3.04168 -0.00003 -0.00001 -0.00021 -0.00021 3.04147 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.672452D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6512 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7285 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7285 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.1378 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1378 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.2757 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.028458 2 9 0 0.000000 0.000000 1.622754 3 9 0 1.726351 0.000000 0.057852 4 9 0 -1.726351 0.000000 0.057852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651212 0.000000 3 F 1.728507 2.330066 0.000000 4 F 1.728507 2.330066 3.452702 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373057 2 9 0 0.000000 0.000000 -1.278156 3 9 0 0.000000 1.726351 0.286747 4 9 0 0.000000 -1.726351 0.286747 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9494813 4.4628471 3.3190021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79311 -24.77822 -24.69687 -24.69687 -9.68442 Alpha occ. eigenvalues -- -7.45024 -7.44822 -7.43162 -1.28169 -1.17369 Alpha occ. eigenvalues -- -1.17141 -0.89007 -0.59479 -0.58891 -0.53823 Alpha occ. eigenvalues -- -0.47544 -0.43668 -0.41263 -0.40892 -0.39199 Alpha occ. eigenvalues -- -0.37435 -0.33455 Alpha virt. eigenvalues -- -0.15075 -0.05192 0.28394 0.34774 0.38101 Alpha virt. eigenvalues -- 0.39099 0.59825 0.64042 0.65981 0.77376 Alpha virt. eigenvalues -- 0.80460 1.06262 1.12239 1.12581 1.16592 Alpha virt. eigenvalues -- 1.20774 1.23712 1.24936 1.25829 1.36177 Alpha virt. eigenvalues -- 1.47526 1.54910 1.78125 1.78294 1.78353 Alpha virt. eigenvalues -- 1.81984 1.82408 1.84522 1.84900 1.87471 Alpha virt. eigenvalues -- 1.89370 1.92746 1.94229 1.94982 1.99867 Alpha virt. eigenvalues -- 2.21569 2.32069 2.60864 3.64102 3.81003 Alpha virt. eigenvalues -- 4.20950 4.30406 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778180 0.095299 0.039232 0.039232 2 F 0.095299 9.205317 -0.020546 -0.020546 3 F 0.039232 -0.020546 9.374470 0.001112 4 F 0.039232 -0.020546 0.001112 9.374470 Mulliken charges: 1 1 Cl 1.048058 2 F -0.259523 3 F -0.394267 4 F -0.394267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048058 2 F -0.259523 3 F -0.394267 4 F -0.394267 Electronic spatial extent (au): = 318.8490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8385 Tot= 0.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4521 YY= -31.8564 ZZ= -24.7906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9142 YY= -4.4900 ZZ= 2.5758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7169 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2128 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7200 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4455 YYYY= -202.8181 ZZZZ= -72.1622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8106 XXZZ= -15.9400 YYZZ= -44.7693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919200907904D+02 E-N=-2.190465265268D+03 KE= 7.561136704270D+02 Symmetry A1 KE= 5.483932786532D+02 Symmetry A2 KE= 6.290314997583D+00 Symmetry B1 KE= 5.968558763524D+01 Symmetry B2 KE= 1.417444891410D+02 B after Tr= 0.000000 0.000000 0.009778 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Cl F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Variables: B1=1.65121234 B2=1.728507 B3=1.728507 A1=87.13784052 A2=87.13784052 D1=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\Cl1F3\BESSELMAN\12-Apr-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F3Cl trifluorochlorid e\\0,1\Cl,0.,0.,-0.0284581434\F,0.,0.,1.6227541982\F,1.7263507795,0.,0 .0578519726\F,-1.7263507795,0.,0.0578519726\\Version=EM64L-G09RevD.01\ State=1-A1\HF=-759.4653791\RMSD=3.404e-09\RMSF=2.795e-05\Dipole=0.,0., -0.3298761\Quadrupole=-3.3382016,1.4231826,1.9150189,0.,0.,0.\PG=C02V [C2(F1Cl1),SGV(F2)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 1 minutes 17.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 16:47:12 2018. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/254189/Gau-5237.chk" ---------------------- F3Cl trifluorochloride ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,-0.0284581434 F,0,0.,0.,1.6227541982 F,0,1.7263507795,0.,0.0578519726 F,0,-1.7263507795,0.,0.0578519726 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6512 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7285 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7285 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.1378 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.1378 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 174.2757 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 17 0 0.000000 0.000000 -0.028458 2 9 0 0.000000 0.000000 1.622754 3 9 0 1.726351 0.000000 0.057852 4 9 0 -1.726351 0.000000 0.057852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651212 0.000000 3 F 1.728507 2.330066 0.000000 4 F 1.728507 2.330066 3.452702 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373057 2 9 0 0.000000 0.000000 -1.278156 3 9 0 0.000000 1.726351 0.286747 4 9 0 0.000000 -1.726351 0.286747 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9494813 4.4628471 3.3190021 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9200907904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 7.13D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254189/Gau-5237.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) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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) = -759.465379084 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3055686. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.70D-15 8.33D-09 XBig12= 4.92D+01 5.30D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.70D-15 8.33D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 7.70D-15 8.33D-09 XBig12= 1.50D-01 1.20D-01. 12 vectors produced by pass 3 Test12= 7.70D-15 8.33D-09 XBig12= 1.99D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 7.70D-15 8.33D-09 XBig12= 9.55D-06 8.52D-04. 12 vectors produced by pass 5 Test12= 7.70D-15 8.33D-09 XBig12= 1.37D-08 3.11D-05. 7 vectors produced by pass 6 Test12= 7.70D-15 8.33D-09 XBig12= 2.05D-11 1.35D-06. 2 vectors produced by pass 7 Test12= 7.70D-15 8.33D-09 XBig12= 1.21D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 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) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79311 -24.77822 -24.69687 -24.69687 -9.68442 Alpha occ. eigenvalues -- -7.45024 -7.44822 -7.43162 -1.28169 -1.17369 Alpha occ. eigenvalues -- -1.17141 -0.89007 -0.59479 -0.58891 -0.53823 Alpha occ. eigenvalues -- -0.47544 -0.43668 -0.41263 -0.40892 -0.39199 Alpha occ. eigenvalues -- -0.37435 -0.33455 Alpha virt. eigenvalues -- -0.15075 -0.05192 0.28394 0.34774 0.38101 Alpha virt. eigenvalues -- 0.39099 0.59825 0.64042 0.65981 0.77376 Alpha virt. eigenvalues -- 0.80460 1.06262 1.12239 1.12581 1.16592 Alpha virt. eigenvalues -- 1.20774 1.23712 1.24936 1.25829 1.36177 Alpha virt. eigenvalues -- 1.47526 1.54910 1.78125 1.78294 1.78353 Alpha virt. eigenvalues -- 1.81984 1.82408 1.84522 1.84900 1.87471 Alpha virt. eigenvalues -- 1.89370 1.92746 1.94229 1.94982 1.99867 Alpha virt. eigenvalues -- 2.21569 2.32069 2.60864 3.64102 3.81003 Alpha virt. eigenvalues -- 4.20950 4.30406 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778180 0.095299 0.039232 0.039232 2 F 0.095299 9.205317 -0.020546 -0.020546 3 F 0.039232 -0.020546 9.374470 0.001112 4 F 0.039232 -0.020546 0.001112 9.374470 Mulliken charges: 1 1 Cl 1.048058 2 F -0.259523 3 F -0.394267 4 F -0.394267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048058 2 F -0.259523 3 F -0.394267 4 F -0.394267 APT charges: 1 1 Cl 1.482882 2 F -0.292729 3 F -0.595076 4 F -0.595076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482882 2 F -0.292729 3 F -0.595076 4 F -0.595076 Electronic spatial extent (au): = 318.8490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8385 Tot= 0.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4521 YY= -31.8564 ZZ= -24.7906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9142 YY= -4.4900 ZZ= 2.5758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7169 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2128 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7200 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4455 YYYY= -202.8181 ZZZZ= -72.1622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8106 XXZZ= -15.9400 YYZZ= -44.7693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919200907904D+02 E-N=-2.190465264977D+03 KE= 7.561136702697D+02 Symmetry A1 KE= 5.483932785929D+02 Symmetry A2 KE= 6.290314964923D+00 Symmetry B1 KE= 5.968558762383D+01 Symmetry B2 KE= 1.417444890881D+02 Exact polarizability: 10.596 0.000 32.977 0.000 0.000 18.643 Approx polarizability: 14.157 0.000 68.939 0.000 0.000 31.790 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -8.7766 -0.0037 -0.0031 -0.0011 36.9555 40.8747 Low frequencies --- 305.4901 313.9200 402.1008 Diagonal vibrational polarizability: 4.9534261 17.6829064 6.0178387 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 B1 B2 Frequencies -- 305.4901 313.9158 402.1007 Red. masses -- 21.4745 24.5126 19.3627 Frc consts -- 1.1808 1.4232 1.8445 IR Inten -- 13.4626 18.1384 0.9745 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.39 0.59 0.00 0.00 0.00 -0.15 0.00 2 9 0.00 0.00 0.42 0.06 0.00 0.00 0.00 0.77 0.00 3 9 0.00 -0.08 -0.57 -0.57 0.00 0.00 0.00 -0.25 -0.36 4 9 0.00 0.08 -0.57 -0.57 0.00 0.00 0.00 -0.25 0.36 4 5 6 A1 A1 B2 Frequencies -- 542.0102 737.9460 754.3770 Red. masses -- 19.0542 22.7474 25.3090 Frc consts -- 3.2980 7.2985 8.4860 IR Inten -- 2.7550 38.1109 370.5061 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.06 0.00 0.00 0.48 0.00 0.63 0.00 2 9 0.00 0.00 0.21 0.00 0.00 -0.84 0.00 -0.07 0.00 3 9 0.00 0.69 -0.05 0.00 0.17 -0.02 0.00 -0.54 0.06 4 9 0.00 -0.69 -0.05 0.00 -0.17 -0.02 0.00 -0.54 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.367837 404.392345 543.760182 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.62148 0.21418 0.15929 Rotational constants (GHZ): 12.94948 4.46285 3.31900 Zero-point vibrational energy 18278.0 (Joules/Mol) 4.36854 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 439.53 451.65 578.53 779.83 1061.74 (Kelvin) 1085.38 Zero-point correction= 0.006962 (Hartree/Particle) Thermal correction to Energy= 0.011304 Thermal correction to Enthalpy= 0.012248 Thermal correction to Gibbs Free Energy= -0.019955 Sum of electronic and zero-point Energies= -759.458417 Sum of electronic and thermal Energies= -759.454075 Sum of electronic and thermal Enthalpies= -759.453131 Sum of electronic and thermal Free Energies= -759.485335 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.093 13.382 67.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 23.553 Vibrational 5.316 7.420 4.756 Vibration 1 0.696 1.663 1.387 Vibration 2 0.702 1.647 1.342 Vibration 3 0.768 1.466 0.955 Vibration 4 0.897 1.157 0.561 Q Log10(Q) Ln(Q) Total Bot 0.150958D+10 9.178857 21.135100 Total V=0 0.240446D+13 12.381017 28.508346 Vib (Bot) 0.138986D-02 -2.857028 -6.578550 Vib (Bot) 1 0.620593D+00 -0.207193 -0.477080 Vib (Bot) 2 0.600993D+00 -0.221131 -0.509172 Vib (Bot) 3 0.442580D+00 -0.354008 -0.815133 Vib (Bot) 4 0.291754D+00 -0.534983 -1.231845 Vib (V=0) 0.221377D+01 0.345132 0.794696 Vib (V=0) 1 0.129695D+01 0.112925 0.260019 Vib (V=0) 2 0.128179D+01 0.107816 0.248256 Vib (V=0) 3 0.116774D+01 0.067346 0.155071 Vib (V=0) 4 0.107890D+01 0.032980 0.075938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.313331D+05 4.496003 10.352429 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000039705 2 9 0.000000000 0.000000000 0.000002333 3 9 0.000059557 0.000000000 0.000018686 4 9 -0.000059557 0.000000000 0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059557 RMS 0.000027950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060416 RMS 0.000033646 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25174 R2 0.01645 0.20732 R3 0.01645 0.01151 0.20732 A1 0.01151 0.01190 -0.01575 0.19317 A2 0.01151 -0.01575 0.01190 -0.14611 0.19317 A3 0.02303 -0.00385 -0.00385 0.04706 0.04706 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09412 A4 0.00000 0.07897 D1 0.00000 0.05879 0.04377 ITU= 0 Eigenvalues --- 0.12275 0.13268 0.19067 0.21129 0.26778 Eigenvalues --- 0.34441 Angle between quadratic step and forces= 10.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018452 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.80D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12034 0.00000 0.00000 0.00001 0.00001 3.12034 R2 3.26640 0.00006 0.00000 0.00027 0.00027 3.26667 R3 3.26640 0.00006 0.00000 0.00027 0.00027 3.26667 A1 1.52084 -0.00002 0.00000 -0.00011 -0.00011 1.52073 A2 1.52084 -0.00002 0.00000 -0.00011 -0.00011 1.52073 A3 3.04168 -0.00003 0.00000 -0.00023 -0.00023 3.04146 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-2.214459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6512 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7285 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7285 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.1378 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1378 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.2757 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\Cl1F3\BESSELMAN\12-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\F3Cl trifluorochloride\\0,1\Cl,0.,0.,-0.0284581434\F,0.,0.,1.622754 1982\F,1.7263507795,0.,0.0578519726\F,-1.7263507795,0.,0.0578519726\\V ersion=EM64L-G09RevD.01\State=1-A1\HF=-759.4653791\RMSD=4.723e-10\RMSF =2.795e-05\ZeroPoint=0.0069617\Thermal=0.0113038\Dipole=0.,0.,-0.32987 62\DipoleDeriv=2.7467333,0.,0.,0.,0.6251982,0.,0.,0.,1.0767133,-0.2914 134,0.,0.,0.,-0.077383,0.,0.,0.,-0.5093911,-1.2276599,0.,0.0651755,0., -0.2739076,0.,-0.1501169,0.,-0.2836611,-1.2276599,0.,-0.0651755,0.,-0. 2739076,0.,0.1501169,0.,-0.2836611\Polar=32.9771226,0.,10.5958241,0.,0 .,18.6433216\PG=C02V [C2(F1Cl1),SGV(F2)]\NImag=0\\0.42046184,0.,0.0648 4937,0.,0.,0.29373242,-0.04909777,0.,0.,0.06968750,0.,0.00272629,0.,0. ,0.00111266,0.,0.,-0.23225623,0.,0.,0.25173662,-0.18568204,0.,-0.02941 384,-0.01029487,0.,0.01695917,0.20700669,0.,-0.03378783,0.,0.,-0.00191 947,0.,0.,0.01834460,-0.03195187,0.,-0.03073809,0.03282187,0.,-0.00974 019,0.00579234,0.,0.03586250,-0.18568204,0.,0.02941384,-0.01029487,0., -0.01695917,-0.01102979,0.,-0.00666233,0.20700669,0.,-0.03378783,0.,0. ,-0.00191947,0.,0.,0.01736270,0.,0.,0.01834460,0.03195187,0.,-0.030738 09,-0.03282187,0.,-0.00974019,0.00666233,0.,0.00461579,-0.00579234,0., 0.03586250\\0.,0.,0.00003971,0.,0.,-0.00000233,-0.00005956,0.,-0.00001 869,0.00005956,0.,-0.00001869\\\@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 16:47:16 2018.