Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402300/Gau-23428.inp" -scrdir="/scratch/webmo-13362/402300/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23429. 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 29-Aug-2019 ****************************************** %NProcShared=7 Will use up to 7 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; ------------------- SCl3F3 (meridional) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 2.21067 B2 2.21067 B3 2.21067 B4 2.21067 B5 2.21067 B6 2.21067 A1 90. A2 90. A3 90. A4 90. A5 90. D1 -90. D2 180. D3 90. D4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2107 estimate D2E/DX2 ! ! R2 R(1,3) 2.2107 estimate D2E/DX2 ! ! R3 R(1,4) 2.2107 estimate D2E/DX2 ! ! R4 R(1,5) 2.2107 estimate D2E/DX2 ! ! R5 R(1,6) 2.2107 estimate D2E/DX2 ! ! R6 R(1,7) 2.2107 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A17 L(3,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A18 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,7,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,6) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 9 0 2.210673 0.000000 0.000000 4 9 0 0.000000 2.210673 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 9 0 0.000000 -2.210673 0.000000 7 17 0 -2.210673 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.210673 0.000000 3 F 2.210673 3.126364 0.000000 4 F 2.210673 3.126364 3.126364 0.000000 5 Cl 2.210673 4.421346 3.126364 3.126364 0.000000 6 F 2.210673 3.126364 3.126364 4.421346 3.126364 7 Cl 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 F 0.000000 7 Cl 3.126364 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.188142 2 17 0 0.000000 2.210673 -0.188142 3 9 0 0.000000 0.000000 -2.398815 4 9 0 -2.210673 0.000000 -0.188142 5 17 0 0.000000 -2.210673 -0.188142 6 9 0 2.210673 0.000000 -0.188142 7 17 0 0.000000 0.000000 2.022531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1407950 0.9580934 0.8435587 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 693.7669791589 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 1.08D-02 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 ExpMin= 1.17D-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) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (A1) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -2077.91830014 A.U. after 24 cycles NFock= 24 Conv=0.28D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (A1) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62918-101.62877-101.62877 -89.21623 -24.70939 Alpha occ. eigenvalues -- -24.70939 -24.70804 -9.54511 -9.54468 -9.54467 Alpha occ. eigenvalues -- -8.24478 -7.31159 -7.31116 -7.31115 -7.29810 Alpha occ. eigenvalues -- -7.29757 -7.29756 -7.29753 -7.29721 -7.29721 Alpha occ. eigenvalues -- -6.20803 -6.20784 -6.20770 -1.13082 -1.12486 Alpha occ. eigenvalues -- -1.12075 -0.96975 -0.89391 -0.87634 -0.78424 Alpha occ. eigenvalues -- -0.55320 -0.53507 -0.51361 -0.42058 -0.40974 Alpha occ. eigenvalues -- -0.40298 -0.40241 -0.39548 -0.38733 -0.38636 Alpha occ. eigenvalues -- -0.38432 -0.38273 -0.37919 -0.37824 -0.37258 Alpha occ. eigenvalues -- -0.36940 -0.35914 Alpha virt. eigenvalues -- -0.29921 -0.21545 -0.18081 -0.15022 0.27022 Alpha virt. eigenvalues -- 0.29649 0.31887 0.33788 0.35057 0.35176 Alpha virt. eigenvalues -- 0.36645 0.37711 0.39889 0.41587 0.43898 Alpha virt. eigenvalues -- 0.45175 0.48561 0.48840 0.50581 0.56012 Alpha virt. eigenvalues -- 0.56507 0.56584 0.57042 0.59314 0.61023 Alpha virt. eigenvalues -- 0.79061 0.80015 0.80138 0.80197 0.80369 Alpha virt. eigenvalues -- 0.80488 0.81148 0.81914 0.83108 0.85170 Alpha virt. eigenvalues -- 0.86049 0.86278 1.00861 1.06221 1.06556 Alpha virt. eigenvalues -- 1.09955 1.13247 1.18205 1.19960 1.20782 Alpha virt. eigenvalues -- 1.23170 1.23653 1.28408 1.36056 1.51035 Alpha virt. eigenvalues -- 1.66203 1.70153 1.83923 1.84431 1.84889 Alpha virt. eigenvalues -- 1.85611 1.86246 1.86422 1.86744 1.87012 Alpha virt. eigenvalues -- 1.87237 1.88416 1.89771 1.98916 1.99579 Alpha virt. eigenvalues -- 1.99601 2.13104 3.58651 3.73009 3.84759 Alpha virt. eigenvalues -- 3.89480 4.13546 4.18256 4.20163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.708463 0.078863 0.111463 0.113400 0.078863 0.113400 2 Cl 0.078863 16.968688 -0.012312 -0.012363 0.006107 -0.012363 3 F 0.111463 -0.012312 9.172916 -0.001908 -0.012312 -0.001908 4 F 0.113400 -0.012363 -0.001908 9.193507 -0.012363 0.000007 5 Cl 0.078863 0.006107 -0.012312 -0.012363 16.968688 -0.012363 6 F 0.113400 -0.012363 -0.001908 0.000007 -0.012363 9.193507 7 Cl 0.099572 -0.058373 0.000836 -0.011168 -0.058373 -0.011168 7 1 S 0.099572 2 Cl -0.058373 3 F 0.000836 4 F -0.011168 5 Cl -0.058373 6 F -0.011168 7 Cl 17.023162 Mulliken charges: 1 1 S 0.695976 2 Cl 0.041754 3 F -0.256774 4 F -0.269112 5 Cl 0.041754 6 F -0.269112 7 Cl 0.015512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.695976 2 Cl 0.041754 3 F -0.256774 4 F -0.269112 5 Cl 0.041754 6 F -0.269112 7 Cl 0.015512 Electronic spatial extent (au): = 1496.0686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.3619 Tot= 2.3619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.7378 YY= -57.9128 ZZ= -66.6525 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9701 YY= 7.8549 ZZ= -0.8848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.4170 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1931 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1284 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.8808 YYYY= -676.7002 ZZZZ= -514.9152 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -189.8728 XXZZ= -149.3595 YYZZ= -223.9870 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.937669791589D+02 E-N=-6.325053636961D+03 KE= 2.069638628842D+03 Symmetry A1 KE= 1.281621201826D+03 Symmetry A2 KE= 5.231053691989D+01 Symmetry B1 KE= 2.269682223133D+02 Symmetry B2 KE= 5.087386677838D+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 16 0.021753118 0.000000000 0.000000000 2 17 0.008937475 0.000000000 -0.021897541 3 9 -0.066357204 0.000000000 0.000000000 4 9 0.000750335 -0.070164936 0.000000000 5 17 0.008937475 0.000000000 0.021897541 6 9 0.000750335 0.070164936 0.000000000 7 17 0.025228464 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070164936 RMS 0.028012817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070164936 RMS 0.022614078 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07634 0.08487 0.08487 0.09259 0.09259 Eigenvalues --- 0.09259 0.09782 0.09892 0.12615 0.12615 Eigenvalues --- 0.18470 0.18470 0.18470 0.18704 0.21640 RFO step: Lambda=-8.77276636D-02 EMin= 7.63417371D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.05514025 RMS(Int)= 0.00016953 Iteration 2 RMS(Cart)= 0.00018340 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001154 ClnCor: largest displacement from symmetrization is 3.64D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.02190 0.00000 -0.03512 -0.03438 4.14318 R2 4.17757 -0.06636 0.00000 -0.16080 -0.16080 4.01676 R3 4.17757 -0.07016 0.00000 -0.17003 -0.16994 4.00762 R4 4.17757 -0.02190 0.00000 -0.03512 -0.03438 4.14318 R5 4.17757 -0.07016 0.00000 -0.17003 -0.16994 4.00762 R6 4.17757 -0.02523 0.00000 -0.04047 -0.04047 4.13710 A1 1.57080 -0.00568 0.00000 -0.01508 -0.01614 1.55466 A2 1.57080 0.00000 0.00000 0.00000 -0.00002 1.57077 A3 1.57080 0.00000 0.00000 0.00000 -0.00002 1.57077 A4 1.57080 0.00649 0.00000 0.01637 0.01614 1.58693 A5 1.57080 -0.00052 0.00000 -0.00137 -0.00148 1.56931 A6 1.57080 -0.00812 0.00000 -0.01799 -0.01614 1.55466 A7 1.57080 -0.00091 0.00000 -0.00169 -0.00148 1.56931 A8 1.57080 0.00000 0.00000 0.00000 -0.00002 1.57077 A9 1.57080 0.00065 0.00000 0.00151 0.00148 1.57228 A10 1.57080 0.00000 0.00000 0.00000 -0.00002 1.57077 A11 1.57080 0.00731 0.00000 0.01671 0.01614 1.58693 A12 1.57080 0.00078 0.00000 0.00155 0.00148 1.57228 A13 3.14159 -0.01380 0.00000 -0.03307 -0.03227 3.10932 A14 3.14159 0.00081 0.00000 0.00128 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 -0.00005 3.14154 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00013 0.00000 0.00014 0.00000 3.14159 A18 3.14159 0.00144 0.00000 0.00306 0.00297 3.14456 D1 1.57080 -0.00568 0.00000 -0.01508 -0.01614 1.55466 D2 -1.57080 0.00568 0.00000 0.01508 0.01614 -1.55466 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.57080 0.00052 0.00000 0.00137 0.00148 -1.56931 D6 -1.57080 0.00812 0.00000 0.01799 0.01614 -1.55466 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.070165 0.000450 NO RMS Force 0.022614 0.000300 NO Maximum Displacement 0.169949 0.001800 NO RMS Displacement 0.054948 0.001200 NO Predicted change in Energy=-3.388526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.002186 0.000000 0.000000 2 17 0 0.033189 0.000000 2.192193 3 9 0 2.123394 0.000000 0.000000 4 9 0 0.000960 2.120740 0.000000 5 17 0 0.033189 0.000000 -2.192193 6 9 0 0.000960 -2.120740 0.000000 7 17 0 -2.191445 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.192479 0.000000 3 F 2.125580 3.028972 0.000000 4 F 2.120742 3.050293 3.000377 0.000000 5 Cl 2.192479 4.384387 3.028972 3.050293 0.000000 6 F 2.120742 3.050293 3.000377 4.241480 3.050293 7 Cl 2.189260 3.123253 4.314840 3.050276 3.123253 6 7 6 F 0.000000 7 Cl 3.050276 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.179019 2 17 0 0.000000 2.192193 -0.214394 3 9 0 0.000000 0.000000 -2.304599 4 9 0 -2.120740 0.000000 -0.182165 5 17 0 0.000000 -2.192193 -0.214394 6 9 0 2.120740 0.000000 -0.182165 7 17 0 0.000000 0.000000 2.010240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2073045 0.9968174 0.8656574 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 707.7320451317 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 9.56D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-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. 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) = -2077.95748222 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0040 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 16 0.033570994 0.000000000 0.000000000 2 17 0.007399289 0.000000000 -0.020153828 3 9 -0.071097966 0.000000000 0.000000000 4 9 0.000777396 -0.074282037 0.000000000 5 17 0.007399289 0.000000000 0.020153828 6 9 0.000777396 0.074282037 0.000000000 7 17 0.021173601 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.074282037 RMS 0.029752117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074280802 RMS 0.023535409 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.92D-02 DEPred=-3.39D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0252D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02392 0.07256 0.08482 0.08485 0.08975 Eigenvalues --- 0.09259 0.09310 0.09784 0.12612 0.12613 Eigenvalues --- 0.16033 0.18440 0.18470 0.18703 0.21641 RFO step: Lambda=-1.43852693D-01 EMin=-2.39164535D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.06509840 RMS(Int)= 0.02632608 Iteration 2 RMS(Cart)= 0.02571525 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00002217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002217 ClnCor: largest displacement from symmetrization is 3.90D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14318 -0.02003 0.00000 -0.05116 -0.05045 4.09274 R2 4.01676 -0.07110 0.00000 -0.28072 -0.28072 3.73604 R3 4.00762 -0.07428 0.00000 -0.28847 -0.28825 3.71937 R4 4.14318 -0.02003 0.00000 -0.05116 -0.05045 4.09274 R5 4.00762 -0.07428 0.00000 -0.28847 -0.28825 3.71937 R6 4.13710 -0.02117 0.00000 -0.04654 -0.04654 4.09056 A1 1.55466 -0.00487 0.00000 -0.01351 -0.01468 1.53998 A2 1.57077 -0.00002 0.00000 -0.00009 -0.00012 1.57066 A3 1.57077 -0.00002 0.00000 -0.00010 -0.00012 1.57066 A4 1.58693 0.00557 0.00000 0.01487 0.01468 1.60161 A5 1.56931 -0.00059 0.00000 -0.00275 -0.00308 1.56624 A6 1.55466 -0.00696 0.00000 -0.01674 -0.01468 1.53998 A7 1.56931 -0.00104 0.00000 -0.00368 -0.00308 1.56624 A8 1.57077 -0.00002 0.00000 -0.00005 -0.00012 1.57066 A9 1.57228 0.00074 0.00000 0.00314 0.00308 1.57536 A10 1.57077 -0.00003 0.00000 -0.00006 -0.00012 1.57066 A11 1.58693 0.00626 0.00000 0.01538 0.01468 1.60161 A12 1.57228 0.00089 0.00000 0.00329 0.00308 1.57536 A13 3.10932 -0.01183 0.00000 -0.03025 -0.02936 3.07996 A14 3.14159 0.00070 0.00000 0.00136 0.00000 3.14159 A15 3.14154 -0.00004 0.00000 -0.00019 -0.00023 3.14131 A16 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 A17 3.14159 0.00015 0.00000 0.00039 0.00000 3.14159 A18 3.14456 0.00163 0.00000 0.00642 0.00615 3.15071 D1 1.55466 -0.00487 0.00000 -0.01351 -0.01468 1.53998 D2 -1.55466 0.00487 0.00000 0.01351 0.01468 -1.53998 D3 1.57080 0.00000 0.00000 -0.00002 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00002 0.00000 -1.57080 D5 -1.56931 0.00059 0.00000 0.00275 0.00308 -1.56624 D6 -1.55466 0.00696 0.00000 0.01674 0.01468 -1.53998 D7 1.57080 0.00000 0.00000 0.00002 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00002 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.074281 0.000450 NO RMS Force 0.023535 0.000300 NO Maximum Displacement 0.288288 0.001800 NO RMS Displacement 0.089893 0.001200 NO Predicted change in Energy=-6.958031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.004548 0.000000 0.000000 2 17 0 0.071278 0.000000 2.164755 3 9 0 1.981575 0.000000 0.000000 4 9 0 0.013524 1.968184 0.000000 5 17 0 0.071278 0.000000 -2.164755 6 9 0 0.013524 -1.968184 0.000000 7 17 0 -2.160082 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.165783 0.000000 3 F 1.977027 2.887109 0.000000 4 F 1.968205 2.926303 2.783338 0.000000 5 Cl 2.165783 4.329510 2.887109 2.926303 0.000000 6 F 1.968205 2.926303 2.783338 3.936369 2.926303 7 Cl 2.164630 3.108879 4.141656 2.932288 3.108879 6 7 6 F 0.000000 7 Cl 2.932288 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.176330 2 17 0 0.000000 2.164755 -0.243061 3 9 0 0.000000 0.000000 -2.153357 4 9 0 -1.968184 0.000000 -0.185307 5 17 0 0.000000 -2.164755 -0.243061 6 9 0 1.968184 0.000000 -0.185307 7 17 0 0.000000 0.000000 1.988299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3301088 1.0641131 0.9016532 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 732.3140303999 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 7.20D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-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. 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) = -2078.02528632 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0040 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 16 0.047437253 0.000000000 0.000000000 2 17 0.005388617 0.000000000 -0.015655435 3 9 -0.074477668 0.000000000 0.000000000 4 9 0.001232930 -0.075623176 0.000000000 5 17 0.005388617 0.000000000 0.015655435 6 9 0.001232930 0.075623176 0.000000000 7 17 0.013797322 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075623176 RMS 0.030842620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075616766 RMS 0.023638836 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.78D-02 DEPred=-6.96D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5140D+00 Trust test= 9.74D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07191 0.00436 0.07952 0.08468 0.08480 Eigenvalues --- 0.09259 0.09307 0.09775 0.12074 0.12609 Eigenvalues --- 0.12882 0.18443 0.18470 0.18703 0.21640 RFO step: Lambda=-1.37711901D-01 EMin=-7.19092847D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.08330925 RMS(Int)= 0.08192841 Iteration 2 RMS(Cart)= 0.05928719 RMS(Int)= 0.02337257 Iteration 3 RMS(Cart)= 0.02184748 RMS(Int)= 0.00063459 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00063459 ClnCor: largest displacement from symmetrization is 1.04D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09274 -0.01548 0.00000 0.07526 0.07274 4.16548 R2 3.73604 -0.07448 0.00000 -0.52215 -0.52218 3.21386 R3 3.71937 -0.07562 0.00000 -0.43383 -0.43260 3.28676 R4 4.09274 -0.01548 0.00000 0.07526 0.07274 4.16548 R5 3.71937 -0.07562 0.00000 -0.43383 -0.43260 3.28676 R6 4.09056 -0.01380 0.00000 0.17760 0.17760 4.26816 A1 1.53998 -0.00365 0.00000 0.04840 0.05181 1.59179 A2 1.57066 -0.00005 0.00000 -0.00075 0.00077 1.57143 A3 1.57066 -0.00006 0.00000 -0.00078 0.00077 1.57143 A4 1.60161 0.00418 0.00000 -0.05237 -0.05181 1.54980 A5 1.56624 -0.00098 0.00000 -0.02325 -0.02543 1.54080 A6 1.53998 -0.00522 0.00000 0.05738 0.05181 1.59179 A7 1.56624 -0.00171 0.00000 -0.02934 -0.02543 1.54080 A8 1.57066 -0.00007 0.00000 -0.00034 0.00077 1.57143 A9 1.57536 0.00122 0.00000 0.02588 0.02543 1.60079 A10 1.57066 -0.00007 0.00000 -0.00041 0.00077 1.57143 A11 1.60161 0.00470 0.00000 -0.05340 -0.05181 1.54980 A12 1.57536 0.00147 0.00000 0.02670 0.02543 1.60079 A13 3.07996 -0.00888 0.00000 0.10577 0.10363 3.18359 A14 3.14159 0.00052 0.00000 -0.00397 0.00000 3.14159 A15 3.14131 -0.00011 0.00000 -0.00153 0.00154 3.14285 A16 3.14159 0.00001 0.00000 0.00013 0.00000 3.14159 A17 3.14159 0.00024 0.00000 0.00264 0.00000 3.14159 A18 3.15071 0.00269 0.00000 0.05257 0.05086 3.20157 D1 1.53998 -0.00365 0.00000 0.04840 0.05180 1.59179 D2 -1.53998 0.00365 0.00000 -0.04840 -0.05180 -1.59179 D3 1.57080 0.00001 0.00000 -0.00019 0.00000 1.57080 D4 -1.57080 -0.00001 0.00000 0.00020 0.00000 -1.57080 D5 -1.56624 0.00098 0.00000 0.02325 0.02543 -1.54081 D6 -1.53998 0.00522 0.00000 -0.05738 -0.05180 -1.59179 D7 1.57080 -0.00001 0.00000 0.00022 0.00000 1.57080 D8 1.57080 -0.00001 0.00000 0.00017 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.075617 0.000450 NO RMS Force 0.023639 0.000300 NO Maximum Displacement 0.434044 0.001800 NO RMS Displacement 0.144022 0.001200 NO Predicted change in Energy=-1.109596D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.077662 0.000000 0.000000 2 17 0 0.031379 0.000000 2.203790 3 9 0 1.778365 0.000000 0.000000 4 9 0 0.129823 1.738498 0.000000 5 17 0 0.031379 0.000000 -2.203790 6 9 0 0.129823 -1.738498 0.000000 7 17 0 -2.180951 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.204276 0.000000 3 F 1.700703 2.812232 0.000000 4 F 1.739281 2.808693 2.395843 0.000000 5 Cl 2.204276 4.407580 2.812232 2.808693 0.000000 6 F 1.739281 2.808693 2.395843 3.476997 2.808693 7 Cl 2.258613 3.122674 3.959316 2.891722 3.122674 6 7 6 F 0.000000 7 Cl 2.891722 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.252392 2 17 0 0.000000 2.203790 -0.206109 3 9 0 0.000000 0.000000 -1.953095 4 9 0 -1.738498 0.000000 -0.304553 5 17 0 0.000000 -2.203790 -0.206109 6 9 0 1.738498 0.000000 -0.304553 7 17 0 0.000000 0.000000 2.006222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5014885 1.1119294 0.9001953 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 756.8423827511 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 4.84D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-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. 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) = -2078.10935605 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0039 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 16 0.018482447 0.000000000 0.000000000 2 17 0.006588004 0.000000000 -0.017471494 3 9 -0.042311438 0.000000000 0.000000000 4 9 -0.002946839 -0.047322468 0.000000000 5 17 0.006588004 0.000000000 0.017471494 6 9 -0.002946839 0.047322468 0.000000000 7 17 0.016546662 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.047322468 RMS 0.019022744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047389558 RMS 0.015242876 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.41D-02 DEPred=-1.11D-01 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 1.4270D+00 2.5534D+00 Trust test= 7.58D-01 RLast= 8.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.06208 0.07976 0.08472 0.08477 Eigenvalues --- 0.09259 0.09323 0.09815 0.12121 0.12604 Eigenvalues --- 0.12912 0.18470 0.18478 0.18705 0.21645 RFO step: Lambda=-4.77146208D-02 EMin= 7.87715859D-03 Quartic linear search produced a step of 0.40114. Iteration 1 RMS(Cart)= 0.14846643 RMS(Int)= 0.06613514 Iteration 2 RMS(Cart)= 0.06167993 RMS(Int)= 0.00496424 Iteration 3 RMS(Cart)= 0.00397200 RMS(Int)= 0.00264701 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00264701 ClnCor: largest displacement from symmetrization is 1.42D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16548 -0.01761 0.02918 -0.33535 -0.30463 3.86085 R2 3.21386 -0.04231 -0.20947 0.03392 -0.17559 3.03827 R3 3.28676 -0.04739 -0.17354 -0.18158 -0.35566 2.93111 R4 4.16548 -0.01761 0.02918 -0.33535 -0.30463 3.86085 R5 3.28676 -0.04739 -0.17354 -0.18158 -0.35566 2.93111 R6 4.26816 -0.01655 0.07124 -0.49497 -0.42373 3.84443 A1 1.59179 -0.00394 0.02079 -0.15262 -0.13685 1.45495 A2 1.57143 -0.00012 0.00031 -0.00493 0.00024 1.57167 A3 1.57143 -0.00012 0.00031 -0.00492 0.00024 1.57167 A4 1.54980 0.00450 -0.02079 0.15846 0.13685 1.68664 A5 1.54080 0.00084 -0.01020 0.04713 0.03756 1.57836 A6 1.59179 -0.00563 0.02079 -0.16531 -0.13685 1.45495 A7 1.54080 0.00146 -0.01020 0.05018 0.03756 1.57836 A8 1.57143 -0.00018 0.00031 -0.00650 0.00024 1.57167 A9 1.60079 -0.00104 0.01020 -0.04854 -0.03756 1.56323 A10 1.57143 -0.00025 0.00031 -0.00680 0.00024 1.57167 A11 1.54980 0.00507 -0.02079 0.15947 0.13685 1.68664 A12 1.60079 -0.00125 0.01020 -0.04877 -0.03756 1.56323 A13 3.18359 -0.00957 0.04157 -0.31793 -0.27369 2.90990 A14 3.14159 0.00056 0.00000 0.00584 0.00000 3.14159 A15 3.14285 -0.00024 0.00062 -0.00985 0.00049 3.14334 A16 3.14159 -0.00002 0.00000 -0.00008 0.00000 3.14159 A17 3.14159 -0.00021 0.00000 -0.00141 0.00000 3.14159 A18 3.20157 -0.00229 0.02040 -0.09712 -0.07500 3.12657 D1 1.59179 -0.00394 0.02078 -0.15254 -0.13683 1.45495 D2 -1.59179 0.00394 -0.02078 0.15255 0.13683 -1.45495 D3 1.57080 0.00003 0.00000 0.00084 0.00000 1.57080 D4 -1.57080 -0.00004 0.00000 -0.00085 0.00000 -1.57080 D5 -1.54081 -0.00083 0.01020 -0.04700 -0.03750 -1.57831 D6 -1.59179 0.00563 -0.02078 0.16518 0.13683 -1.45495 D7 1.57080 -0.00001 0.00000 -0.00070 0.00000 1.57080 D8 1.57080 -0.00007 0.00000 -0.00100 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.047390 0.000450 NO RMS Force 0.015243 0.000300 NO Maximum Displacement 0.379190 0.001800 NO RMS Displacement 0.186474 0.001200 NO Predicted change in Energy=-5.707754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.004117 0.000000 0.000000 2 17 0 0.232038 0.000000 2.029378 3 9 0 1.603666 0.000000 0.000000 4 9 0 -0.015849 1.551032 0.000000 5 17 0 0.232038 0.000000 -2.029378 6 9 0 -0.015849 -1.551032 0.000000 7 17 0 -2.038502 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.043072 0.000000 3 F 1.607783 2.449436 0.000000 4 F 1.551076 2.566227 2.242438 0.000000 5 Cl 2.043072 4.058756 2.449436 2.566227 0.000000 6 F 1.551076 2.566227 2.242438 3.102063 2.566227 7 Cl 2.034385 3.045280 3.642169 2.548887 3.045280 6 7 6 F 0.000000 7 Cl 2.548887 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.130813 2 17 0 0.000000 2.029378 -0.366968 3 9 0 0.000000 0.000000 -1.738596 4 9 0 -1.551032 0.000000 -0.119081 5 17 0 0.000000 -2.029378 -0.366968 6 9 0 1.551032 0.000000 -0.119081 7 17 0 0.000000 0.000000 1.903573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7667575 1.3319127 1.0470494 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5369738615 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 2.74D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-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. 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) = -2078.10814534 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0032 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 16 0.022088241 0.000000000 0.000000000 2 17 -0.010731668 0.000000000 0.038658200 3 9 0.027171306 0.000000000 0.000000000 4 9 0.002758579 0.056675278 0.000000000 5 17 -0.010731668 0.000000000 -0.038658200 6 9 0.002758579 -0.056675278 0.000000000 7 17 -0.033313369 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056675278 RMS 0.023899188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056652792 RMS 0.019628726 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.21D-03 DEPred=-5.71D-02 R=-2.12D-02 Trust test=-2.12D-02 RLast= 9.31D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46207. Iteration 1 RMS(Cart)= 0.08473777 RMS(Int)= 0.00242461 Iteration 2 RMS(Cart)= 0.00302962 RMS(Int)= 0.00058228 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00058227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058227 ClnCor: largest displacement from symmetrization is 9.47D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86085 0.03716 0.14076 0.00000 0.14113 4.00198 R2 3.03827 0.02717 0.08114 0.00000 0.08114 3.11941 R3 2.93111 0.05665 0.16434 0.00000 0.16433 3.09544 R4 3.86085 0.03716 0.14076 0.00000 0.14113 4.00198 R5 2.93111 0.05665 0.16434 0.00000 0.16433 3.09544 R6 3.84443 0.03331 0.19579 0.00000 0.19579 4.04022 A1 1.45495 0.00889 0.06323 0.00000 0.06324 1.51819 A2 1.57167 -0.00025 -0.00011 0.00000 -0.00139 1.57028 A3 1.57167 -0.00032 -0.00011 0.00000 -0.00139 1.57028 A4 1.68664 -0.01016 -0.06323 0.00000 -0.06324 1.62340 A5 1.57836 -0.00156 -0.01735 0.00000 -0.01732 1.56104 A6 1.45495 0.01270 0.06323 0.00000 0.06324 1.51819 A7 1.57836 -0.00270 -0.01735 0.00000 -0.01732 1.56104 A8 1.57167 -0.00036 -0.00011 0.00000 -0.00139 1.57028 A9 1.56323 0.00194 0.01735 0.00000 0.01732 1.58056 A10 1.57167 -0.00038 -0.00011 0.00000 -0.00139 1.57028 A11 1.68664 -0.01143 -0.06323 0.00000 -0.06324 1.62340 A12 1.56323 0.00232 0.01735 0.00000 0.01732 1.58056 A13 2.90990 0.02158 0.12646 0.00000 0.12648 3.03638 A14 3.14159 -0.00127 0.00000 0.00000 0.00000 3.14159 A15 3.14334 -0.00057 -0.00023 0.00000 -0.00278 3.14057 A16 3.14159 0.00009 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00038 0.00000 0.00000 0.00000 3.14159 A18 3.12657 0.00422 0.03466 0.00000 0.03452 3.16109 D1 1.45495 0.00889 0.06323 0.00000 0.06324 1.51819 D2 -1.45495 -0.00889 -0.06323 0.00000 -0.06324 -1.51819 D3 1.57080 0.00005 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 -0.00002 0.00000 0.00000 0.00000 -1.57080 D5 -1.57831 0.00153 0.01733 0.00000 0.01726 -1.56105 D6 -1.45495 -0.01269 -0.06323 0.00000 -0.06324 -1.51819 D7 1.57080 -0.00005 0.00000 0.00000 0.00000 1.57080 D8 1.57080 -0.00003 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.056653 0.000450 NO RMS Force 0.019629 0.000300 NO Maximum Displacement 0.167026 0.001800 NO RMS Displacement 0.085628 0.001200 NO Predicted change in Energy=-2.671716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.032293 0.000000 0.000000 2 17 0 0.143651 0.000000 2.114827 3 9 0 1.683012 0.000000 0.000000 4 9 0 0.048282 1.637958 0.000000 5 17 0 0.143651 0.000000 -2.114827 6 9 0 0.048282 -1.637958 0.000000 7 17 0 -2.105701 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.117757 0.000000 3 F 1.650719 2.615746 0.000000 4 F 1.638036 2.676657 2.314141 0.000000 5 Cl 2.117757 4.229654 2.615746 2.676657 0.000000 6 F 1.638036 2.676657 2.314141 3.275915 2.676657 7 Cl 2.137995 3.087407 3.788714 2.706021 3.087407 6 7 6 F 0.000000 7 Cl 2.706021 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.185271 2 17 0 0.000000 2.114827 -0.296629 3 9 0 0.000000 0.000000 -1.835990 4 9 0 -1.637958 0.000000 -0.201260 5 17 0 0.000000 -2.114827 -0.296629 6 9 0 1.637958 0.000000 -0.201260 7 17 0 0.000000 0.000000 1.952724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6402576 1.2185506 0.9738235 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.9208892725 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 3.53D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2078.12903836 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 16 0.018013899 0.000000000 0.000000000 2 17 -0.002212102 0.000000000 0.004387020 3 9 -0.012039632 0.000000000 0.000000000 4 9 -0.000064555 -0.005377687 0.000000000 5 17 -0.002212102 0.000000000 -0.004387020 6 9 -0.000064555 0.005377687 0.000000000 7 17 -0.001420951 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018013899 RMS 0.005244491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012039632 RMS 0.002939087 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01837 0.07975 0.08433 0.08469 0.09259 Eigenvalues --- 0.09308 0.09792 0.12066 0.12597 0.12851 Eigenvalues --- 0.16958 0.18470 0.18690 0.19487 0.21657 RFO step: Lambda=-7.64625920D-03 EMin= 1.83677698D-02 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.08850744 RMS(Int)= 0.01356293 Iteration 2 RMS(Cart)= 0.01093545 RMS(Int)= 0.00056944 Iteration 3 RMS(Cart)= 0.00001409 RMS(Int)= 0.00056934 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056934 ClnCor: largest displacement from symmetrization is 2.87D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00198 0.00426 -0.00014 0.13886 0.13766 4.13964 R2 3.11941 -0.01204 -0.00008 -0.26523 -0.26532 2.85409 R3 3.09544 -0.00538 -0.00017 -0.11211 -0.11213 2.98331 R4 4.00198 0.00426 -0.00014 0.13886 0.13766 4.13964 R5 3.09544 -0.00538 -0.00017 -0.11211 -0.11213 2.98331 R6 4.04022 0.00142 -0.00020 0.22814 0.22795 4.26817 A1 1.51819 0.00149 -0.00006 0.08750 0.08860 1.60679 A2 1.57028 0.00001 0.00000 0.00001 0.00137 1.57165 A3 1.57028 0.00001 0.00000 0.00001 0.00137 1.57165 A4 1.62340 -0.00170 0.00006 -0.08888 -0.08860 1.53481 A5 1.56104 0.00001 0.00002 -0.01383 -0.01396 1.54708 A6 1.51819 0.00212 -0.00006 0.09032 0.08860 1.60679 A7 1.56104 0.00001 0.00002 -0.01426 -0.01396 1.54708 A8 1.57028 0.00002 0.00000 0.00035 0.00137 1.57165 A9 1.58056 -0.00001 -0.00002 0.01404 0.01396 1.59451 A10 1.57028 0.00003 0.00000 0.00013 0.00137 1.57165 A11 1.62340 -0.00191 0.00006 -0.08893 -0.08860 1.53481 A12 1.58056 -0.00001 -0.00002 0.01405 0.01396 1.59451 A13 3.03638 0.00361 -0.00013 0.17782 0.17719 3.21357 A14 3.14159 -0.00021 0.00000 -0.00138 0.00000 3.14159 A15 3.14057 0.00002 0.00000 0.00003 0.00273 3.14330 A16 3.14159 0.00000 0.00000 -0.00008 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00021 0.00000 3.14159 A18 3.16109 -0.00002 -0.00004 0.02813 0.02791 3.18900 D1 1.51819 0.00149 -0.00006 0.08750 0.08858 1.60678 D2 -1.51819 -0.00149 0.00006 -0.08750 -0.08858 -1.60678 D3 1.57080 0.00000 0.00000 -0.00012 0.00000 1.57080 D4 -1.57080 0.00001 0.00000 0.00011 0.00000 -1.57080 D5 -1.56105 -0.00001 -0.00002 0.01387 0.01395 -1.54709 D6 -1.51819 -0.00212 0.00006 -0.09032 -0.08858 -1.60678 D7 1.57080 0.00000 0.00000 0.00022 0.00000 1.57080 D8 1.57080 0.00001 0.00000 0.00001 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.012040 0.000450 NO RMS Force 0.002939 0.000300 NO Maximum Displacement 0.202356 0.001800 NO RMS Displacement 0.091203 0.001200 NO Predicted change in Energy=-4.864107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.117925 0.000000 0.000000 2 17 0 0.039103 0.000000 2.189185 3 9 0 1.628244 0.000000 0.000000 4 9 0 0.155364 1.578256 0.000000 5 17 0 0.039103 0.000000 -2.189185 6 9 0 0.155364 -1.578256 0.000000 7 17 0 -2.140693 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.190603 0.000000 3 F 1.510319 2.705162 0.000000 4 F 1.578700 2.701285 2.158766 0.000000 5 Cl 2.190603 4.378370 2.705162 2.701285 0.000000 6 F 1.578700 2.701285 2.158766 3.156512 2.701285 7 Cl 2.258618 3.089344 3.768938 2.786175 3.089344 6 7 6 F 0.000000 7 Cl 2.786175 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.285209 2 17 0 0.000000 2.189185 -0.206388 3 9 0 0.000000 0.000000 -1.795529 4 9 0 -1.578256 0.000000 -0.322648 5 17 0 0.000000 -2.189185 -0.206388 6 9 0 1.578256 0.000000 -0.322648 7 17 0 0.000000 0.000000 1.973409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6756205 1.1757797 0.9321933 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.7056737858 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 3.77D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-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. 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) = -2078.11630264 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 16 -0.084083215 0.000000000 0.000000000 2 17 0.005756752 0.000000000 -0.008907226 3 9 0.076152787 0.000000000 0.000000000 4 9 -0.007280283 0.029975075 0.000000000 5 17 0.005756752 0.000000000 0.008907226 6 9 -0.007280283 -0.029975075 0.000000000 7 17 0.010977489 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.084083215 RMS 0.026830786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076152787 RMS 0.016113020 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 1.27D-02 DEPred=-4.86D-03 R=-2.62D+00 Trust test=-2.62D+00 RLast= 5.23D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78928. Iteration 1 RMS(Cart)= 0.07168224 RMS(Int)= 0.00325803 Iteration 2 RMS(Cart)= 0.00353181 RMS(Int)= 0.00009386 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00009381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009381 ClnCor: largest displacement from symmetrization is 1.50D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13964 -0.00911 -0.10865 0.00000 -0.10859 4.03105 R2 2.85409 0.07615 0.20941 0.00000 0.20941 3.06350 R3 2.98331 0.02979 0.08850 0.00000 0.08850 3.07181 R4 4.13964 -0.00911 -0.10865 0.00000 -0.10859 4.03105 R5 2.98331 0.02979 0.08850 0.00000 0.08850 3.07181 R6 4.26817 -0.01098 -0.17991 0.00000 -0.17991 4.08826 A1 1.60679 -0.00342 -0.06993 0.00000 -0.06992 1.53687 A2 1.57165 -0.00023 -0.00108 0.00000 -0.00128 1.57037 A3 1.57165 -0.00028 -0.00108 0.00000 -0.00128 1.57037 A4 1.53481 0.00391 0.06993 0.00000 0.06992 1.60473 A5 1.54708 0.00397 0.01102 0.00000 0.01102 1.55810 A6 1.60679 -0.00489 -0.06993 0.00000 -0.06992 1.53687 A7 1.54708 0.00694 0.01102 0.00000 0.01102 1.55810 A8 1.57165 -0.00032 -0.00108 0.00000 -0.00128 1.57037 A9 1.59451 -0.00496 -0.01102 0.00000 -0.01102 1.58349 A10 1.57165 -0.00036 -0.00108 0.00000 -0.00128 1.57037 A11 1.53481 0.00440 0.06993 0.00000 0.06992 1.60473 A12 1.59451 -0.00596 -0.01102 0.00000 -0.01102 1.58349 A13 3.21357 -0.00831 -0.13985 0.00000 -0.13984 3.07373 A14 3.14159 0.00049 0.00000 0.00000 0.00000 3.14159 A15 3.14330 -0.00050 -0.00216 0.00000 -0.00257 3.14073 A16 3.14159 0.00006 0.00000 0.00000 0.00000 3.14159 A17 3.14159 -0.00099 0.00000 0.00000 0.00000 3.14159 A18 3.18900 -0.01091 -0.02203 0.00000 -0.02203 3.16696 D1 1.60678 -0.00342 -0.06992 0.00000 -0.06991 1.53687 D2 -1.60678 0.00342 0.06992 0.00000 0.06991 -1.53687 D3 1.57080 0.00004 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 -0.00003 0.00000 0.00000 0.00000 -1.57080 D5 -1.54709 -0.00396 -0.01101 0.00000 -0.01102 -1.55811 D6 -1.60678 0.00488 0.06992 0.00000 0.06991 -1.53687 D7 1.57080 -0.00004 0.00000 0.00000 0.00000 1.57080 D8 1.57080 -0.00004 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.076153 0.000450 NO RMS Force 0.016113 0.000300 NO Maximum Displacement 0.159939 0.001800 NO RMS Displacement 0.071979 0.001200 NO Predicted change in Energy=-2.350380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.050096 0.000000 0.000000 2 17 0 0.122460 0.000000 2.131912 3 9 0 1.671230 0.000000 0.000000 4 9 0 0.070728 1.625401 0.000000 5 17 0 0.122460 0.000000 -2.131912 6 9 0 0.070728 -1.625401 0.000000 7 17 0 -2.113317 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.133139 0.000000 3 F 1.621133 2.635097 0.000000 4 F 1.625532 2.681353 2.281126 0.000000 5 Cl 2.133139 4.263823 2.635097 2.681353 0.000000 6 F 1.625532 2.681353 2.281126 3.250802 2.681353 7 Cl 2.163413 3.089295 3.784546 2.722495 3.089295 6 7 6 F 0.000000 7 Cl 2.722495 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.205916 2 17 0 0.000000 2.131912 -0.278279 3 9 0 0.000000 0.000000 -1.827049 4 9 0 -1.625401 0.000000 -0.226548 5 17 0 0.000000 -2.131912 -0.278279 6 9 0 1.625401 0.000000 -0.226548 7 17 0 0.000000 0.000000 1.957497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6487931 1.2083036 0.9644641 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.9897211183 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 3.56D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) Virtual (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2078.12983910 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 16 0.001260524 0.000000000 0.000000000 2 17 -0.000612070 0.000000000 0.000953750 3 9 0.000288356 0.000000000 0.000000000 4 9 -0.001239567 0.000779881 0.000000000 5 17 -0.000612070 0.000000000 -0.000953750 6 9 -0.001239567 -0.000779881 0.000000000 7 17 0.002154396 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154396 RMS 0.000791969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154396 RMS 0.000726072 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06848 0.08354 0.08464 0.08482 0.09259 Eigenvalues --- 0.09683 0.11247 0.12266 0.12606 0.12905 Eigenvalues --- 0.18470 0.18678 0.18884 0.21611 0.25028 RFO step: Lambda=-1.21151982D-04 EMin= 6.84800521D-02 Quartic linear search produced a step of -0.01594. Iteration 1 RMS(Cart)= 0.00624075 RMS(Int)= 0.00003018 Iteration 2 RMS(Cart)= 0.00002589 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001569 ClnCor: largest displacement from symmetrization is 8.13D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03105 0.00093 -0.00046 0.00447 0.00401 4.03506 R2 3.06350 0.00029 0.00089 -0.00298 -0.00209 3.06141 R3 3.07181 0.00076 0.00038 0.00251 0.00286 3.07467 R4 4.03105 0.00093 -0.00046 0.00447 0.00401 4.03506 R5 3.07181 0.00076 0.00038 0.00251 0.00286 3.07467 R6 4.08826 -0.00215 -0.00077 -0.01261 -0.01338 4.07488 A1 1.53687 0.00040 -0.00030 0.00467 0.00438 1.54125 A2 1.57037 0.00003 0.00000 0.00032 0.00028 1.57065 A3 1.57037 0.00004 0.00000 0.00032 0.00028 1.57065 A4 1.60473 -0.00045 0.00030 -0.00468 -0.00438 1.60035 A5 1.55810 0.00064 0.00005 0.00756 0.00764 1.56574 A6 1.53687 0.00056 -0.00030 0.00469 0.00438 1.54125 A7 1.55810 0.00112 0.00005 0.00764 0.00764 1.56574 A8 1.57037 0.00004 0.00000 0.00031 0.00028 1.57065 A9 1.58349 -0.00080 -0.00005 -0.00760 -0.00764 1.57585 A10 1.57037 0.00004 0.00000 0.00032 0.00028 1.57065 A11 1.60473 -0.00051 0.00030 -0.00468 -0.00438 1.60035 A12 1.58349 -0.00096 -0.00005 -0.00760 -0.00764 1.57585 A13 3.07373 0.00096 -0.00060 0.00936 0.00876 3.08249 A14 3.14159 -0.00006 0.00000 -0.00001 0.00000 3.14159 A15 3.14073 0.00006 0.00000 0.00064 0.00056 3.14129 A16 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 A17 3.14159 -0.00016 0.00000 -0.00004 0.00000 3.14159 A18 3.16696 -0.00176 -0.00009 -0.01519 -0.01527 3.15169 D1 1.53687 0.00039 -0.00030 0.00466 0.00438 1.54125 D2 -1.53687 -0.00039 0.00030 -0.00466 -0.00438 -1.54125 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.55811 -0.00064 -0.00005 -0.00756 -0.00763 -1.56575 D6 -1.53687 -0.00056 0.00030 -0.00469 -0.00438 -1.54125 D7 1.57080 0.00001 0.00000 -0.00001 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.023482 0.001800 NO RMS Displacement 0.006237 0.001200 NO Predicted change in Energy=-6.082778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.055444 0.000000 0.000000 2 17 0 0.118533 0.000000 2.134330 3 9 0 1.675471 0.000000 0.000000 4 9 0 0.063666 1.627027 0.000000 5 17 0 0.118533 0.000000 -2.134330 6 9 0 0.063666 -1.627027 0.000000 7 17 0 -2.100890 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.135262 0.000000 3 F 1.620027 2.641859 0.000000 4 F 1.627048 2.684323 2.290226 0.000000 5 Cl 2.135262 4.268659 2.641859 2.684323 0.000000 6 F 1.627048 2.684323 2.290226 3.254054 2.684323 7 Cl 2.156334 3.079156 3.776362 2.707863 3.079156 6 7 6 F 0.000000 7 Cl 2.707863 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.210473 2 17 0 0.000000 2.134330 -0.273561 3 9 0 0.000000 0.000000 -1.830500 4 9 0 -1.627027 0.000000 -0.218695 5 17 0 0.000000 -2.134330 -0.273561 6 9 0 1.627027 0.000000 -0.218695 7 17 0 0.000000 0.000000 1.945862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6563675 1.2056446 0.9660886 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.2184132177 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 3.59D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-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. 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) = -2078.12987401 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 16 -0.002057709 0.000000000 0.000000000 2 17 0.000445040 0.000000000 0.000387955 3 9 -0.000287807 0.000000000 0.000000000 4 9 0.000802457 -0.000101157 0.000000000 5 17 0.000445040 0.000000000 -0.000387955 6 9 0.000802457 0.000101157 0.000000000 7 17 -0.000149477 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057709 RMS 0.000549667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130674 RMS 0.000369474 Search for a local minimum. Step number 9 out of a maximum of 42 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 5 4 7 6 8 9 DE= -3.49D-05 DEPred=-6.08D-05 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 6.0000D-01 9.3352D-02 Trust test= 5.74D-01 RLast= 3.11D-02 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.07051 0.08360 0.08473 0.08482 0.09259 Eigenvalues --- 0.10454 0.10968 0.12609 0.12770 0.15942 Eigenvalues --- 0.17477 0.18470 0.18819 0.22001 0.26230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.00050958D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70110 0.29890 Iteration 1 RMS(Cart)= 0.00213216 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 ClnCor: largest displacement from symmetrization is 1.33D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03506 0.00040 -0.00120 0.00294 0.00175 4.03681 R2 3.06141 -0.00029 0.00062 -0.00170 -0.00108 3.06033 R3 3.07467 -0.00010 -0.00086 0.00155 0.00069 3.07537 R4 4.03506 0.00040 -0.00120 0.00294 0.00175 4.03681 R5 3.07467 -0.00010 -0.00086 0.00155 0.00069 3.07537 R6 4.07488 0.00015 0.00400 -0.00436 -0.00037 4.07452 A1 1.54125 -0.00027 -0.00131 -0.00081 -0.00212 1.53913 A2 1.57065 -0.00001 -0.00008 -0.00002 -0.00010 1.57054 A3 1.57065 -0.00002 -0.00008 -0.00002 -0.00010 1.57054 A4 1.60035 0.00030 0.00131 0.00081 0.00212 1.60247 A5 1.56574 -0.00041 -0.00228 -0.00062 -0.00290 1.56284 A6 1.54125 -0.00038 -0.00131 -0.00082 -0.00212 1.53913 A7 1.56574 -0.00072 -0.00228 -0.00062 -0.00290 1.56284 A8 1.57065 -0.00002 -0.00008 -0.00003 -0.00010 1.57054 A9 1.57585 0.00051 0.00228 0.00062 0.00290 1.57875 A10 1.57065 -0.00002 -0.00008 -0.00003 -0.00010 1.57054 A11 1.60035 0.00034 0.00131 0.00081 0.00212 1.60247 A12 1.57585 0.00062 0.00228 0.00062 0.00290 1.57875 A13 3.08249 -0.00065 -0.00262 -0.00162 -0.00424 3.07825 A14 3.14159 0.00004 0.00000 0.00000 0.00000 3.14159 A15 3.14129 -0.00003 -0.00017 -0.00004 -0.00021 3.14109 A16 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00010 0.00000 0.00000 0.00000 3.14159 A18 3.15169 0.00113 0.00456 0.00124 0.00580 3.15750 D1 1.54125 -0.00027 -0.00131 -0.00081 -0.00212 1.53913 D2 -1.54125 0.00027 0.00131 0.00081 0.00212 -1.53913 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.56575 0.00041 0.00228 0.00061 0.00290 -1.56284 D6 -1.54125 0.00038 0.00131 0.00082 0.00212 -1.53913 D7 1.57080 0.00000 0.00000 -0.00001 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.005986 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-1.163631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.052846 0.000000 0.000000 2 17 0 0.120487 0.000000 2.135117 3 9 0 1.672303 0.000000 0.000000 4 9 0 0.065793 1.627364 0.000000 5 17 0 0.120487 0.000000 -2.135117 6 9 0 0.065793 -1.627364 0.000000 7 17 0 -2.103295 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.136188 0.000000 3 F 1.619458 2.639480 0.000000 4 F 1.627416 2.685149 2.286742 0.000000 5 Cl 2.136188 4.270233 2.639480 2.685149 0.000000 6 F 1.627416 2.685149 2.286742 3.254728 2.685149 7 Cl 2.156141 3.082845 3.775599 2.711689 3.082845 6 7 6 F 0.000000 7 Cl 2.711689 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.207940 2 17 0 0.000000 2.135117 -0.275582 3 9 0 0.000000 0.000000 -1.827398 4 9 0 -1.627364 0.000000 -0.220888 5 17 0 0.000000 -2.135117 -0.275582 6 9 0 1.627364 0.000000 -0.220888 7 17 0 0.000000 0.000000 1.948200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6551475 1.2048495 0.9653169 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.0216637509 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 3.58D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2078.12988618 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 16 -0.000795527 0.000000000 0.000000000 2 17 0.000011101 0.000000000 0.000224750 3 9 0.000416139 0.000000000 0.000000000 4 9 0.000052219 -0.000280960 0.000000000 5 17 0.000011101 0.000000000 -0.000224750 6 9 0.000052219 0.000280960 0.000000000 7 17 0.000252748 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795527 RMS 0.000232432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416139 RMS 0.000126075 Search for a local minimum. Step number 10 out of a maximum of 42 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 5 4 7 6 8 9 10 DE= -1.22D-05 DEPred=-1.16D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 6.0000D-01 3.4682D-02 Trust test= 1.05D+00 RLast= 1.16D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.07351 0.08426 0.08479 0.08500 0.08961 Eigenvalues --- 0.09259 0.10870 0.12608 0.12761 0.14910 Eigenvalues --- 0.18470 0.18545 0.19383 0.22112 0.26760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.58388765D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84314 0.06870 0.08817 Iteration 1 RMS(Cart)= 0.00091231 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 4.22D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03681 0.00022 -0.00063 0.00272 0.00209 4.03890 R2 3.06033 0.00042 0.00035 0.00300 0.00335 3.06368 R3 3.07537 -0.00028 -0.00036 -0.00191 -0.00227 3.07310 R4 4.03681 0.00022 -0.00063 0.00272 0.00209 4.03890 R5 3.07537 -0.00028 -0.00036 -0.00191 -0.00227 3.07310 R6 4.07452 -0.00025 0.00124 -0.00302 -0.00179 4.07273 A1 1.53913 0.00000 -0.00005 -0.00016 -0.00021 1.53891 A2 1.57054 0.00000 -0.00001 -0.00002 -0.00003 1.57052 A3 1.57054 0.00000 -0.00001 -0.00002 -0.00003 1.57052 A4 1.60247 0.00000 0.00005 0.00016 0.00021 1.60268 A5 1.56284 -0.00003 -0.00022 -0.00055 -0.00077 1.56207 A6 1.53913 0.00000 -0.00005 -0.00016 -0.00021 1.53891 A7 1.56284 -0.00005 -0.00022 -0.00055 -0.00077 1.56207 A8 1.57054 0.00000 -0.00001 -0.00002 -0.00003 1.57052 A9 1.57875 0.00003 0.00022 0.00055 0.00077 1.57952 A10 1.57054 0.00000 -0.00001 -0.00002 -0.00003 1.57052 A11 1.60247 0.00000 0.00005 0.00016 0.00021 1.60268 A12 1.57875 0.00004 0.00022 0.00055 0.00077 1.57952 A13 3.07825 -0.00001 -0.00011 -0.00032 -0.00042 3.07783 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14109 0.00000 -0.00002 -0.00004 -0.00005 3.14104 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 A18 3.15750 0.00008 0.00044 0.00110 0.00153 3.15903 D1 1.53913 0.00000 -0.00005 -0.00016 -0.00021 1.53892 D2 -1.53913 0.00000 0.00005 0.00016 0.00021 -1.53892 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.56284 0.00003 0.00022 0.00055 0.00077 -1.56208 D6 -1.53913 0.00000 0.00005 0.00016 0.00021 -1.53892 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.002290 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-2.465431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.051964 0.000000 0.000000 2 17 0 0.120093 0.000000 2.136206 3 9 0 1.673196 0.000000 0.000000 4 9 0 0.066149 1.626152 0.000000 5 17 0 0.120093 0.000000 -2.136206 6 9 0 0.066149 -1.626152 0.000000 7 17 0 -2.103230 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.137292 0.000000 3 F 1.621232 2.641119 0.000000 4 F 1.626214 2.685267 2.286257 0.000000 5 Cl 2.137292 4.272412 2.641119 2.685267 0.000000 6 F 1.626214 2.685267 2.286257 3.252305 2.685267 7 Cl 2.155195 3.083268 3.776427 2.711195 3.083268 6 7 6 F 0.000000 7 Cl 2.711195 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.207187 2 17 0 0.000000 2.136206 -0.275315 3 9 0 0.000000 0.000000 -1.828418 4 9 0 -1.626152 0.000000 -0.221371 5 17 0 0.000000 -2.136206 -0.275315 6 9 0 1.626152 0.000000 -0.221371 7 17 0 0.000000 0.000000 1.948008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6557837 1.2043450 0.9646573 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.9477397061 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 3.58D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -2078.12988688 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 16 0.000371150 0.000000000 0.000000000 2 17 0.000008272 0.000000000 -0.000021440 3 9 -0.000437996 0.000000000 0.000000000 4 9 -0.000056033 0.000310720 0.000000000 5 17 0.000008272 0.000000000 0.000021440 6 9 -0.000056033 -0.000310720 0.000000000 7 17 0.000162367 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437996 RMS 0.000162771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437996 RMS 0.000115513 Search for a local minimum. Step number 11 out of a maximum of 42 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 5 4 7 6 8 9 10 11 DE= -6.92D-07 DEPred=-2.47D-06 R= 2.81D-01 Trust test= 2.81D-01 RLast= 6.26D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.06431 0.08162 0.08468 0.08481 0.09259 Eigenvalues --- 0.10093 0.11511 0.12608 0.12820 0.15960 Eigenvalues --- 0.18470 0.18752 0.21759 0.25282 0.25731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.82116027D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65967 0.60493 -0.15933 -0.10527 Iteration 1 RMS(Cart)= 0.00056067 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 1.05D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03890 -0.00002 0.00017 -0.00030 -0.00012 4.03877 R2 3.06368 -0.00044 -0.00165 -0.00006 -0.00171 3.06198 R3 3.07310 0.00031 0.00126 -0.00012 0.00113 3.07423 R4 4.03890 -0.00002 0.00017 -0.00030 -0.00012 4.03877 R5 3.07310 0.00031 0.00126 -0.00012 0.00113 3.07423 R6 4.07273 -0.00016 -0.00090 -0.00064 -0.00154 4.07119 A1 1.53891 -0.00001 -0.00003 -0.00011 -0.00014 1.53878 A2 1.57052 0.00000 0.00001 0.00000 0.00001 1.57053 A3 1.57052 0.00000 0.00001 0.00000 0.00001 1.57053 A4 1.60268 0.00001 0.00003 0.00011 0.00014 1.60281 A5 1.56207 0.00003 0.00030 0.00000 0.00030 1.56237 A6 1.53891 -0.00001 -0.00003 -0.00011 -0.00014 1.53878 A7 1.56207 0.00005 0.00030 0.00000 0.00030 1.56237 A8 1.57052 0.00000 0.00001 0.00000 0.00001 1.57053 A9 1.57952 -0.00004 -0.00030 0.00000 -0.00030 1.57922 A10 1.57052 0.00000 0.00001 0.00000 0.00001 1.57053 A11 1.60268 0.00001 0.00003 0.00011 0.00014 1.60281 A12 1.57952 -0.00005 -0.00030 0.00000 -0.00030 1.57922 A13 3.07783 -0.00001 -0.00006 -0.00022 -0.00027 3.07756 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14104 0.00000 0.00002 0.00000 0.00002 3.14105 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 A18 3.15903 -0.00008 -0.00059 0.00000 -0.00060 3.15843 D1 1.53892 -0.00001 -0.00003 -0.00011 -0.00014 1.53878 D2 -1.53892 0.00001 0.00003 0.00011 0.00014 -1.53878 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.56208 -0.00003 -0.00030 0.00000 -0.00030 -1.56238 D6 -1.53892 0.00001 0.00003 0.00011 0.00014 -1.53878 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-9.235469D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1373 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6212 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.6262 -DE/DX = 0.0003 ! ! R4 R(1,5) 2.1373 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6262 -DE/DX = 0.0003 ! ! R6 R(1,7) 2.1552 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 88.1733 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.9841 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.9841 -DE/DX = 0.0 ! ! A4 A(2,1,7) 91.8267 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.5002 -DE/DX = 0.0 ! ! A6 A(3,1,5) 88.1733 -DE/DX = 0.0 ! ! A7 A(3,1,6) 89.5002 -DE/DX = 0.0001 ! ! A8 A(4,1,5) 89.9841 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.4998 -DE/DX = 0.0 ! ! A10 A(5,1,6) 89.9841 -DE/DX = 0.0 ! ! A11 A(5,1,7) 91.8267 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.4998 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 176.3467 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 179.9681 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.999 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 88.1734 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -88.1734 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -89.5005 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.1734 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.051964 0.000000 0.000000 2 17 0 0.120093 0.000000 2.136206 3 9 0 1.673196 0.000000 0.000000 4 9 0 0.066149 1.626152 0.000000 5 17 0 0.120093 0.000000 -2.136206 6 9 0 0.066149 -1.626152 0.000000 7 17 0 -2.103230 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.137292 0.000000 3 F 1.621232 2.641119 0.000000 4 F 1.626214 2.685267 2.286257 0.000000 5 Cl 2.137292 4.272412 2.641119 2.685267 0.000000 6 F 1.626214 2.685267 2.286257 3.252305 2.685267 7 Cl 2.155195 3.083268 3.776427 2.711195 3.083268 6 7 6 F 0.000000 7 Cl 2.711195 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.207187 2 17 0 0.000000 2.136206 -0.275315 3 9 0 0.000000 0.000000 -1.828418 4 9 0 -1.626152 0.000000 -0.221371 5 17 0 0.000000 -2.136206 -0.275315 6 9 0 1.626152 0.000000 -0.221371 7 17 0 0.000000 0.000000 1.948008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6557837 1.2043450 0.9646573 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (B1) (B2) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58795-101.58504-101.58504 -89.26518 -24.76417 Alpha occ. eigenvalues -- -24.76417 -24.76399 -9.50627 -9.50371 -9.50370 Alpha occ. eigenvalues -- -8.27886 -7.27173 -7.26914 -7.26912 -7.25924 Alpha occ. eigenvalues -- -7.25923 -7.25666 -7.25666 -7.25663 -7.25663 Alpha occ. eigenvalues -- -6.24540 -6.24371 -6.24187 -1.31985 -1.26338 Alpha occ. eigenvalues -- -1.23653 -0.93830 -0.88165 -0.85161 -0.77032 Alpha occ. eigenvalues -- -0.63762 -0.61655 -0.59363 -0.52328 -0.50257 Alpha occ. eigenvalues -- -0.49048 -0.48236 -0.45049 -0.44205 -0.42923 Alpha occ. eigenvalues -- -0.40343 -0.37768 -0.36533 -0.35551 -0.35029 Alpha occ. eigenvalues -- -0.34739 -0.33000 Alpha virt. eigenvalues -- -0.19823 -0.09812 -0.02430 0.03924 0.28451 Alpha virt. eigenvalues -- 0.31287 0.32019 0.32120 0.35680 0.36924 Alpha virt. eigenvalues -- 0.39828 0.41054 0.42100 0.42706 0.44954 Alpha virt. eigenvalues -- 0.45393 0.49760 0.51447 0.51494 0.52721 Alpha virt. eigenvalues -- 0.52730 0.60064 0.63066 0.66459 0.76544 Alpha virt. eigenvalues -- 0.81756 0.82289 0.83129 0.83219 0.83386 Alpha virt. eigenvalues -- 0.84098 0.84950 0.85753 0.86851 0.90406 Alpha virt. eigenvalues -- 0.90866 0.91353 1.07967 1.10462 1.13428 Alpha virt. eigenvalues -- 1.13980 1.18641 1.21513 1.24299 1.24828 Alpha virt. eigenvalues -- 1.27165 1.37951 1.40198 1.49579 1.70601 Alpha virt. eigenvalues -- 1.74532 1.76879 1.77777 1.79057 1.79759 Alpha virt. eigenvalues -- 1.80366 1.86559 1.93868 1.96459 1.98396 Alpha virt. eigenvalues -- 1.99323 2.05258 2.07979 2.16226 2.44310 Alpha virt. eigenvalues -- 2.61215 2.84378 3.92942 4.03728 4.16519 Alpha virt. eigenvalues -- 4.22368 4.24981 5.09592 5.27473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.036445 0.211299 0.138949 0.100366 0.211299 0.100366 2 Cl 0.211299 16.999254 -0.032775 -0.028280 0.004395 -0.028280 3 F 0.138949 -0.032775 9.265358 -0.021150 -0.032775 -0.021150 4 F 0.100366 -0.028280 -0.021150 9.294868 -0.028280 0.000997 5 Cl 0.211299 0.004395 -0.032775 -0.028280 16.999254 -0.028280 6 F 0.100366 -0.028280 -0.021150 0.000997 -0.028280 9.294868 7 Cl 0.186105 -0.082431 0.002056 -0.021248 -0.082431 -0.021248 7 1 S 0.186105 2 Cl -0.082431 3 F 0.002056 4 F -0.021248 5 Cl -0.082431 6 F -0.021248 7 Cl 17.054939 Mulliken charges: 1 1 S 1.015171 2 Cl -0.043184 3 F -0.298514 4 F -0.297274 5 Cl -0.043184 6 F -0.297274 7 Cl -0.035741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.015171 2 Cl -0.043184 3 F -0.298514 4 F -0.297274 5 Cl -0.043184 6 F -0.297274 7 Cl -0.035741 Electronic spatial extent (au): = 1221.9885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2825 Tot= 0.2825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6172 YY= -63.5899 ZZ= -65.2523 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4641 YY= 1.5633 ZZ= -0.0992 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.4977 XYY= 0.0000 XXY= 0.0000 XXZ= -4.4282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1714 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.9339 YYYY= -680.3925 ZZZZ= -431.5531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -161.8644 XXZZ= -112.3481 YYZZ= -204.1542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.909477397061D+02 E-N=-6.519181272052D+03 KE= 2.070746050135D+03 Symmetry A1 KE= 1.282307368353D+03 Symmetry A2 KE= 5.215508411450D+01 Symmetry B1 KE= 2.274445093695D+02 Symmetry B2 KE= 5.088390882973D+02 B after Tr= -0.062210 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S Cl,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Cl,1,B4,3,A3,2,D2,0 F,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Variables: B1=2.13729231 B2=1.62123193 B3=1.62621413 B4=2.13729231 B5=1.62621413 B6=2.15519457 A1=88.17332992 A2=89.98406951 A3=88.17332992 A4=89.98406951 A5=91.82667008 D1=-89.50048344 D2=180. D3=89.50048344 D4=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl3F3S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl3F3 (meridiona l)\\0,1\S,0.051964285,0.,0.\Cl,0.120092629,0.,2.1362062049\F,1.6731962 144,0.,0.\F,0.0661489872,1.6261522697,0.\Cl,0.120092629,0.,-2.13620620 49\F,0.0661489872,-1.6261522697,0.\Cl,-2.1032302878,0.,0.\\Version=EM6 4L-G09RevD.01\State=1-A1\HF=-2078.1298869\RMSD=1.821e-09\RMSF=1.628e-0 4\Dipole=-0.1111422,0.,0.\Quadrupole=-0.0737203,-1.0885312,1.1622516,0 .,0.,0.\PG=C02V [C2(F1S1Cl1),SGV(Cl2),SGV'(F2)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 4 minutes 41.6 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:43:34 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=-4,16=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-13362/402300/Gau-23429.chk" ------------------- SCl3F3 (meridional) ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.051964285,0.,0. Cl,0,0.120092629,0.,2.1362062049 F,0,1.6731962144,0.,0. F,0,0.0661489872,1.6261522697,0. Cl,0,0.120092629,0.,-2.1362062049 F,0,0.0661489872,-1.6261522697,0. Cl,0,-2.1032302878,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1373 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6212 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6262 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.1373 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.6262 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.1552 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 88.1733 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.9841 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.9841 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 91.8267 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 89.5002 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 88.1733 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 89.5002 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 89.9841 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.4998 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 89.9841 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 91.8267 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.4998 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 176.3467 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 179.9681 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 180.999 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 88.1734 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -88.1734 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -89.5005 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -88.1734 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 90.0 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 16 0 0.051964 0.000000 0.000000 2 17 0 0.120093 0.000000 2.136206 3 9 0 1.673196 0.000000 0.000000 4 9 0 0.066149 1.626152 0.000000 5 17 0 0.120093 0.000000 -2.136206 6 9 0 0.066149 -1.626152 0.000000 7 17 0 -2.103230 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.137292 0.000000 3 F 1.621232 2.641119 0.000000 4 F 1.626214 2.685267 2.286257 0.000000 5 Cl 2.137292 4.272412 2.641119 2.685267 0.000000 6 F 1.626214 2.685267 2.286257 3.252305 2.685267 7 Cl 2.155195 3.083268 3.776427 2.711195 3.083268 6 7 6 F 0.000000 7 Cl 2.711195 0.000000 Stoichiometry Cl3F3S Framework group C2V[C2(FSCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.207187 2 17 0 0.000000 2.136206 -0.275315 3 9 0 0.000000 0.000000 -1.828418 4 9 0 -1.626152 0.000000 -0.221371 5 17 0 0.000000 -2.136206 -0.275315 6 9 0 1.626152 0.000000 -0.221371 7 17 0 0.000000 0.000000 1.948008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6557837 1.2043450 0.9646573 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 53 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.9477397061 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 121 RedAO= T EigKep= 3.58D-03 NBF= 53 12 27 29 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 53 12 27 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/402300/Gau-23429.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) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (B1) (B2) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) 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) = -2078.12988688 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 121 NOA= 47 NOB= 47 NVA= 74 NVB= 74 **** Warning!!: The largest alpha MO coefficient is 0.11611119D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.93D-14 5.56D-09 XBig12= 8.84D+01 5.80D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.93D-14 5.56D-09 XBig12= 1.14D+01 1.01D+00. 18 vectors produced by pass 2 Test12= 1.93D-14 5.56D-09 XBig12= 8.53D-01 3.12D-01. 18 vectors produced by pass 3 Test12= 1.93D-14 5.56D-09 XBig12= 2.50D-02 4.48D-02. 18 vectors produced by pass 4 Test12= 1.93D-14 5.56D-09 XBig12= 3.35D-04 4.63D-03. 18 vectors produced by pass 5 Test12= 1.93D-14 5.56D-09 XBig12= 2.25D-06 4.27D-04. 13 vectors produced by pass 6 Test12= 1.93D-14 5.56D-09 XBig12= 5.09D-09 1.60D-05. 5 vectors produced by pass 7 Test12= 1.93D-14 5.56D-09 XBig12= 9.63D-12 7.90D-07. 2 vectors produced by pass 8 Test12= 1.93D-14 5.56D-09 XBig12= 1.63D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 128 with 18 vectors. Isotropic polarizability for W= 0.000000 58.24 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) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (B1) (B2) (B1) (A1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58795-101.58504-101.58504 -89.26518 -24.76417 Alpha occ. eigenvalues -- -24.76417 -24.76399 -9.50627 -9.50371 -9.50370 Alpha occ. eigenvalues -- -8.27886 -7.27173 -7.26914 -7.26912 -7.25924 Alpha occ. eigenvalues -- -7.25923 -7.25666 -7.25666 -7.25663 -7.25663 Alpha occ. eigenvalues -- -6.24540 -6.24371 -6.24187 -1.31985 -1.26338 Alpha occ. eigenvalues -- -1.23653 -0.93830 -0.88165 -0.85161 -0.77032 Alpha occ. eigenvalues -- -0.63762 -0.61655 -0.59363 -0.52328 -0.50257 Alpha occ. eigenvalues -- -0.49048 -0.48236 -0.45049 -0.44205 -0.42923 Alpha occ. eigenvalues -- -0.40343 -0.37768 -0.36533 -0.35551 -0.35029 Alpha occ. eigenvalues -- -0.34739 -0.33000 Alpha virt. eigenvalues -- -0.19823 -0.09812 -0.02430 0.03924 0.28451 Alpha virt. eigenvalues -- 0.31287 0.32019 0.32120 0.35680 0.36924 Alpha virt. eigenvalues -- 0.39828 0.41054 0.42100 0.42706 0.44954 Alpha virt. eigenvalues -- 0.45393 0.49760 0.51447 0.51494 0.52721 Alpha virt. eigenvalues -- 0.52730 0.60064 0.63066 0.66459 0.76544 Alpha virt. eigenvalues -- 0.81756 0.82289 0.83129 0.83219 0.83386 Alpha virt. eigenvalues -- 0.84098 0.84950 0.85753 0.86851 0.90406 Alpha virt. eigenvalues -- 0.90866 0.91353 1.07967 1.10462 1.13428 Alpha virt. eigenvalues -- 1.13980 1.18641 1.21513 1.24299 1.24828 Alpha virt. eigenvalues -- 1.27165 1.37951 1.40198 1.49579 1.70601 Alpha virt. eigenvalues -- 1.74532 1.76879 1.77777 1.79057 1.79759 Alpha virt. eigenvalues -- 1.80366 1.86559 1.93868 1.96459 1.98396 Alpha virt. eigenvalues -- 1.99323 2.05258 2.07979 2.16226 2.44310 Alpha virt. eigenvalues -- 2.61215 2.84378 3.92942 4.03728 4.16519 Alpha virt. eigenvalues -- 4.22368 4.24981 5.09592 5.27473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.036445 0.211299 0.138948 0.100366 0.211299 0.100366 2 Cl 0.211299 16.999254 -0.032775 -0.028280 0.004395 -0.028280 3 F 0.138948 -0.032775 9.265359 -0.021150 -0.032775 -0.021150 4 F 0.100366 -0.028280 -0.021150 9.294868 -0.028280 0.000997 5 Cl 0.211299 0.004395 -0.032775 -0.028280 16.999254 -0.028280 6 F 0.100366 -0.028280 -0.021150 0.000997 -0.028280 9.294868 7 Cl 0.186104 -0.082431 0.002056 -0.021248 -0.082431 -0.021248 7 1 S 0.186104 2 Cl -0.082431 3 F 0.002056 4 F -0.021248 5 Cl -0.082431 6 F -0.021248 7 Cl 17.054939 Mulliken charges: 1 1 S 1.015171 2 Cl -0.043184 3 F -0.298514 4 F -0.297274 5 Cl -0.043184 6 F -0.297274 7 Cl -0.035741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.015171 2 Cl -0.043184 3 F -0.298514 4 F -0.297274 5 Cl -0.043184 6 F -0.297274 7 Cl -0.035741 APT charges: 1 1 S 2.924362 2 Cl -0.348673 3 F -0.581700 4 F -0.632785 5 Cl -0.348673 6 F -0.632785 7 Cl -0.379746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.924362 2 Cl -0.348673 3 F -0.581700 4 F -0.632785 5 Cl -0.348673 6 F -0.632785 7 Cl -0.379746 Electronic spatial extent (au): = 1221.9885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2825 Tot= 0.2825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6172 YY= -63.5899 ZZ= -65.2523 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4641 YY= 1.5633 ZZ= -0.0992 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.4977 XYY= 0.0000 XXY= 0.0000 XXZ= -4.4282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1714 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -210.9339 YYYY= -680.3925 ZZZZ= -431.5531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -161.8644 XXZZ= -112.3481 YYZZ= -204.1542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.909477397061D+02 E-N=-6.519181272923D+03 KE= 2.070746051109D+03 Symmetry A1 KE= 1.282307368705D+03 Symmetry A2 KE= 5.215508415650D+01 Symmetry B1 KE= 2.274445097524D+02 Symmetry B2 KE= 5.088390884950D+02 Exact polarizability: 36.877 0.000 78.462 0.000 0.000 59.394 Approx polarizability: 59.090 0.000 123.644 0.000 0.000 98.319 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 --- -19.0716 -18.7196 -13.9022 -0.0033 -0.0031 0.0017 Low frequencies --- 163.6407 195.7401 215.9163 Diagonal vibrational polarizability: 9.7517280 40.6468769 21.2402923 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 B1 A1 B2 Frequencies -- 163.6358 195.7401 215.9142 Red. masses -- 28.0715 27.7111 30.0282 Frc consts -- 0.4429 0.6256 0.8248 IR Inten -- 0.0015 0.1771 0.1204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.00 0.00 0.00 0.00 -0.20 0.00 0.13 0.00 2 17 0.46 0.00 0.00 0.00 0.02 0.49 0.00 0.13 -0.31 3 9 -0.55 0.00 0.00 0.00 0.00 -0.19 0.00 -0.18 0.00 4 9 -0.12 0.00 0.22 0.00 0.00 -0.45 0.00 0.37 0.00 5 17 0.46 0.00 0.00 0.00 -0.02 0.49 0.00 0.13 0.31 6 9 -0.12 0.00 -0.22 0.00 0.00 -0.45 0.00 0.37 0.00 7 17 -0.38 0.00 0.00 0.00 0.00 -0.20 0.00 -0.67 0.00 4 5 6 A1 B1 B2 Frequencies -- 297.0653 301.4946 312.3925 Red. masses -- 33.3060 23.7540 21.2471 Frc consts -- 1.7317 1.2722 1.2217 IR Inten -- 5.8120 1.7656 0.6781 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.11 0.35 0.00 0.00 0.00 -0.02 0.00 2 17 0.00 0.59 0.02 -0.18 0.00 0.00 0.00 0.14 -0.21 3 9 0.00 0.00 0.19 0.01 0.00 0.00 0.00 0.67 0.00 4 9 0.03 0.00 0.18 0.37 0.00 0.45 0.00 -0.45 0.00 5 17 0.00 -0.59 0.02 -0.18 0.00 0.00 0.00 0.14 0.21 6 9 -0.03 0.00 0.18 0.37 0.00 -0.45 0.00 -0.45 0.00 7 17 0.00 0.00 -0.44 -0.37 0.00 0.00 0.00 -0.13 0.00 7 8 9 A1 A2 B2 Frequencies -- 323.5784 325.7960 377.2295 Red. masses -- 30.7943 21.3311 25.6492 Frc consts -- 1.8997 1.3340 2.1505 IR Inten -- 2.8629 0.0000 8.3793 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 -0.17 0.00 2 17 0.00 0.34 -0.08 0.27 0.00 0.00 0.00 0.43 0.10 3 9 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 -0.64 0.00 4 9 0.05 0.00 -0.35 0.00 -0.65 0.00 0.00 -0.29 0.00 5 17 0.00 -0.34 -0.08 -0.27 0.00 0.00 0.00 0.43 -0.10 6 9 -0.05 0.00 -0.35 0.00 0.65 0.00 0.00 -0.29 0.00 7 17 0.00 0.00 0.69 0.00 0.00 0.00 0.00 -0.04 0.00 10 11 12 B1 A1 B2 Frequencies -- 442.2924 459.9835 566.9536 Red. masses -- 19.6931 21.8847 28.3332 Frc consts -- 2.2698 2.7282 5.3659 IR Inten -- 4.1440 61.0583 463.5086 Atom AN X Y Z X Y Z X Y Z 1 16 -0.21 0.00 0.00 0.00 0.00 0.43 0.00 0.83 0.00 2 17 0.06 0.00 0.00 0.00 -0.05 -0.09 0.00 -0.09 0.03 3 9 0.71 0.00 0.00 0.00 0.00 0.63 0.00 -0.30 0.00 4 9 -0.28 0.00 0.38 -0.05 0.00 -0.44 0.00 -0.31 0.00 5 17 0.06 0.00 0.00 0.00 0.05 -0.09 0.00 -0.09 -0.03 6 9 -0.28 0.00 -0.38 0.05 0.00 -0.44 0.00 -0.31 0.00 7 17 -0.02 0.00 0.00 0.00 0.00 -0.09 0.00 -0.07 0.00 13 14 15 A1 A1 B1 Frequencies -- 627.3906 790.1842 880.1526 Red. masses -- 19.0933 23.6874 24.9171 Frc consts -- 4.4280 8.7141 11.3727 IR Inten -- 0.2467 251.1576 249.2134 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.07 0.00 0.00 0.60 0.68 0.00 0.00 2 17 0.00 -0.03 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 3 9 0.00 0.00 -0.01 0.00 0.00 -0.79 -0.05 0.00 0.00 4 9 0.70 0.00 -0.02 -0.06 0.00 -0.06 -0.52 0.00 -0.02 5 17 0.00 0.03 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 6 9 -0.70 0.00 -0.02 0.06 0.00 -0.06 -0.52 0.00 0.02 7 17 0.00 0.00 -0.03 0.00 0.00 -0.04 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 17 and mass 34.96885 Molecular mass: 193.87384 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1089.961918 1498.525139 1870.862569 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. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07946 0.05780 0.04630 Rotational constants (GHZ): 1.65578 1.20434 0.96466 Zero-point vibrational energy 37561.6 (Joules/Mol) 8.97743 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 235.44 281.63 310.65 427.41 433.78 (Kelvin) 449.46 465.56 468.75 542.75 636.36 661.81 815.72 902.67 1136.90 1266.34 Zero-point correction= 0.014306 (Hartree/Particle) Thermal correction to Energy= 0.022212 Thermal correction to Enthalpy= 0.023156 Thermal correction to Gibbs Free Energy= -0.018262 Sum of electronic and zero-point Energies= -2078.115580 Sum of electronic and thermal Energies= -2078.107675 Sum of electronic and thermal Enthalpies= -2078.106731 Sum of electronic and thermal Free Energies= -2078.148149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.938 27.271 87.173 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.691 Rotational 0.889 2.981 28.126 Vibrational 12.161 21.309 17.355 Vibration 1 0.623 1.887 2.507 Vibration 2 0.636 1.846 2.173 Vibration 3 0.645 1.817 1.993 Vibration 4 0.691 1.679 1.433 Vibration 5 0.693 1.671 1.409 Vibration 6 0.701 1.650 1.350 Vibration 7 0.708 1.628 1.292 Vibration 8 0.710 1.624 1.281 Vibration 9 0.748 1.519 1.050 Vibration 10 0.802 1.378 0.819 Vibration 11 0.818 1.339 0.766 Vibration 12 0.923 1.103 0.510 Q Log10(Q) Ln(Q) Total Bot 0.251194D+09 8.400010 19.341737 Total V=0 0.956100D+15 14.980503 34.493883 Vib (Bot) 0.756660D-05 -5.121099 -11.791767 Vib (Bot) 1 0.123407D+01 0.091338 0.210314 Vib (Bot) 2 0.102032D+01 0.008735 0.020113 Vib (Bot) 3 0.917678D+00 -0.037310 -0.085909 Vib (Bot) 4 0.641239D+00 -0.192980 -0.444354 Vib (Bot) 5 0.630249D+00 -0.200488 -0.461641 Vib (Bot) 6 0.604463D+00 -0.218630 -0.503415 Vib (Bot) 7 0.579701D+00 -0.236796 -0.545242 Vib (Bot) 8 0.574983D+00 -0.240345 -0.553415 Vib (Bot) 9 0.480225D+00 -0.318555 -0.733500 Vib (Bot) 10 0.390139D+00 -0.408781 -0.941253 Vib (Bot) 11 0.369775D+00 -0.432062 -0.994861 Vib (Bot) 12 0.272277D+00 -0.564990 -1.300937 Vib (V=0) 0.288001D+02 1.459394 3.360379 Vib (V=0) 1 0.183151D+01 0.262809 0.605140 Vib (V=0) 2 0.163624D+01 0.213848 0.492402 Vib (V=0) 3 0.154505D+01 0.188943 0.435057 Vib (V=0) 4 0.131313D+01 0.118309 0.272417 Vib (V=0) 5 0.130450D+01 0.115443 0.265817 Vib (V=0) 6 0.128446D+01 0.108720 0.250337 Vib (V=0) 7 0.126554D+01 0.102276 0.235500 Vib (V=0) 8 0.126197D+01 0.101051 0.232678 Vib (V=0) 9 0.119326D+01 0.076737 0.176693 Vib (V=0) 10 0.113420D+01 0.054689 0.125927 Vib (V=0) 11 0.112188D+01 0.049946 0.115005 Vib (V=0) 12 0.106933D+01 0.029111 0.067031 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.106105D+09 8.025734 18.479936 Rotational 0.312878D+06 5.495375 12.653569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000371161 0.000000000 0.000000000 2 17 0.000008271 0.000000000 -0.000021458 3 9 -0.000438000 0.000000000 0.000000000 4 9 -0.000056032 0.000310713 0.000000000 5 17 0.000008271 0.000000000 0.000021458 6 9 -0.000056032 -0.000310713 0.000000000 7 17 0.000162361 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438000 RMS 0.000162772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438000 RMS 0.000115512 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. ITU= 0 Eigenvalues --- 0.06860 0.07865 0.07917 0.09462 0.11251 Eigenvalues --- 0.12377 0.13471 0.13739 0.16804 0.17962 Eigenvalues --- 0.24195 0.24552 0.27427 0.28267 0.30802 Angle between quadratic step and forces= 17.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054013 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03890 -0.00002 0.00000 -0.00008 -0.00008 4.03881 R2 3.06368 -0.00044 0.00000 -0.00166 -0.00166 3.06202 R3 3.07310 0.00031 0.00000 0.00118 0.00118 3.07428 R4 4.03890 -0.00002 0.00000 -0.00008 -0.00008 4.03881 R5 3.07310 0.00031 0.00000 0.00118 0.00118 3.07428 R6 4.07273 -0.00016 0.00000 -0.00140 -0.00140 4.07133 A1 1.53891 -0.00001 0.00000 -0.00010 -0.00010 1.53881 A2 1.57052 0.00000 0.00000 0.00001 0.00001 1.57053 A3 1.57052 0.00000 0.00000 0.00001 0.00001 1.57053 A4 1.60268 0.00001 0.00000 0.00010 0.00010 1.60278 A5 1.56207 0.00003 0.00000 0.00030 0.00030 1.56237 A6 1.53891 -0.00001 0.00000 -0.00010 -0.00010 1.53881 A7 1.56207 0.00005 0.00000 0.00030 0.00030 1.56237 A8 1.57052 0.00000 0.00000 0.00001 0.00001 1.57053 A9 1.57952 -0.00004 0.00000 -0.00030 -0.00030 1.57922 A10 1.57052 0.00000 0.00000 0.00001 0.00001 1.57053 A11 1.60268 0.00001 0.00000 0.00010 0.00010 1.60278 A12 1.57952 -0.00005 0.00000 -0.00030 -0.00030 1.57922 A13 3.07783 -0.00001 0.00000 -0.00021 -0.00021 3.07762 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14104 0.00000 0.00000 0.00002 0.00002 3.14105 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 A18 3.15903 -0.00008 0.00000 -0.00060 -0.00060 3.15843 D1 1.53892 -0.00001 0.00000 -0.00010 -0.00010 1.53881 D2 -1.53892 0.00001 0.00000 0.00010 0.00010 -1.53881 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D5 -1.56208 -0.00003 0.00000 -0.00030 -0.00030 -1.56238 D6 -1.53892 0.00001 0.00000 0.00010 0.00010 -1.53881 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-9.032416D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1373 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6212 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.6262 -DE/DX = 0.0003 ! ! R4 R(1,5) 2.1373 -DE/DX = 0.0 ! ! R5 R(1,6) 1.6262 -DE/DX = 0.0003 ! ! R6 R(1,7) 2.1552 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 88.1733 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.9841 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.9841 -DE/DX = 0.0 ! ! A4 A(2,1,7) 91.8267 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.5002 -DE/DX = 0.0 ! ! A6 A(3,1,5) 88.1733 -DE/DX = 0.0 ! ! A7 A(3,1,6) 89.5002 -DE/DX = 0.0001 ! ! A8 A(4,1,5) 89.9841 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.4998 -DE/DX = 0.0 ! ! A10 A(5,1,6) 89.9841 -DE/DX = 0.0 ! ! A11 A(5,1,7) 91.8267 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.4998 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 176.3467 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 179.9681 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 180.999 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 88.1734 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -88.1734 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -89.5005 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.1734 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl3F3S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\SCl3F3 (meridional)\\0,1\S,0.051964285,0.,0.\Cl,0.120092629,0., 2.1362062049\F,1.6731962144,0.,0.\F,0.0661489872,1.6261522697,0.\Cl,0. 120092629,0.,-2.1362062049\F,0.0661489872,-1.6261522697,0.\Cl,-2.10323 02878,0.,0.\\Version=EM64L-G09RevD.01\State=1-A1\HF=-2078.1298869\RMSD =1.666e-09\RMSF=1.628e-04\ZeroPoint=0.0143064\Thermal=0.0222121\Dipole =-0.1111418,0.,0.\DipoleDeriv=2.8416924,0.,0.,0.,2.3801875,0.,0.,0.,3. 5512055,-0.2024511,0.,-0.0937027,0.,-0.1204092,0.,-0.1246731,0.,-0.723 1574,-0.8465019,0.,0.,0.,-0.2972052,0.,0.,0.,-0.6013942,-0.4315883,-0. 0640819,0.,-0.1130325,-0.8618973,0.,0.,0.,-0.6048702,-0.2024511,0.,0.0 937027,0.,-0.1204092,0.,0.1246731,0.,-0.7231574,-0.4315883,0.0640819,0 .,0.1130325,-0.8618973,0.,0.,0.,-0.6048702,-0.7271116,0.,0.,0.,-0.1183 694,0.,0.,0.,-0.2937561\Polar=59.3939573,0.,36.8773266,-0.0000003,0.,7 8.461843\PG=C02V [C2(F1S1Cl1),SGV(Cl2),SGV'(F2)]\NImag=0\\0.44454421,0 .,0.58306596,0.,0.,0.30999446,-0.02586749,0.,-0.00689646,0.03872498,0. ,-0.02462931,0.,0.,0.03348523,-0.00309573,0.,-0.05461036,-0.00029997,0 .,0.12037148,-0.22322104,0.,0.,-0.01119345,0.,0.01244579,0.28064302,0. ,-0.05613828,0.,0.,0.00528522,0.,0.,0.07320505,0.,0.,-0.05321731,0.025 36652,0.,-0.02032155,0.,0.,0.07343502,-0.05752761,-0.01429595,0.,0.004 70971,0.00094095,-0.00131387,-0.01439137,0.03603805,0.,0.06816953,-0.0 0282455,-0.22619003,0.,-0.00056006,-0.00869265,0.00793366,0.00951706,- 0.01439598,0.,-0.00185455,0.27383861,0.,0.,-0.05873089,0.00065957,0.02 219796,-0.01463731,0.,0.,0.00824528,0.,0.,0.06645773,-0.02586749,0.,0. 00689646,0.00094743,0.,0.00075794,-0.01119345,0.,-0.02536652,0.0047097 1,-0.00056006,-0.00065957,0.03872498,0.,-0.02462931,0.,0.,-0.00025027, 0.,0.,0.00528522,0.,0.00094095,-0.00869265,-0.02219796,0.,0.03348523,0 .00309573,0.,-0.05461036,-0.00075794,0.,-0.00520120,-0.01244579,0.,-0. 02032155,0.00131387,-0.00793366,-0.01463731,0.00029997,0.,0.12037148,- 0.05752761,0.01429595,0.,0.00470971,-0.00094095,-0.00131387,-0.0143913 7,-0.03603805,0.,0.00610025,0.00164500,0.,0.00470971,-0.00094095,0.001 31387,0.06816953,0.00282455,-0.22619003,0.,0.00056006,-0.00869265,-0.0 0793366,-0.00951706,-0.01439598,0.,-0.00164500,-0.00873795,0.,0.000560 06,-0.00869265,0.00793366,0.00185455,0.27383861,0.,0.,-0.05873089,0.00 065957,-0.02219796,-0.01463731,0.,0.,0.00824528,0.,0.,0.00861128,-0.00 065957,0.02219796,-0.01463731,0.,0.,0.06645773,-0.05453295,0.,0.,-0.01 203088,0.,-0.00718028,-0.00625233,0.,0.,-0.01177021,-0.00536285,0.,-0. 01203088,0.,0.00718028,-0.01177021,0.00536285,0.,0.10838745,0.,-0.0252 8901,0.,0.,0.00349444,0.,0.,0.00115477,0.,-0.02012446,-0.00712934,0.,0 .,0.00349444,0.,0.02012446,-0.00712934,0.,0.,0.03140404,0.,0.,-0.03009 465,-0.01873130,0.,-0.01096377,0.,0.,0.00393483,0.,0.,0.00469122,0.018 73130,0.,-0.01096377,0.,0.,0.00469122,0.,0.,0.03870493\\-0.00037116,0. ,0.,-0.00000827,0.,0.00002146,0.00043800,0.,0.,0.00005603,-0.00031071, 0.,-0.00000827,0.,-0.00002146,0.00005603,0.00031071,0.,-0.00016236,0., 0.\\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 1 minutes 27.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:43:46 2019.