Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402299/Gau-4997.inp" -scrdir="/scratch/webmo-13362/402299/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4998. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 (facial) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 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 17 0 0.000000 2.210673 0.000000 5 9 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 Cl 2.210673 3.126364 3.126364 0.000000 5 F 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 C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.325872 2 17 0 0.000000 1.805007 -0.950460 3 9 0 1.563182 0.902503 1.602205 4 17 0 1.563182 -0.902503 -0.950460 5 9 0 0.000000 -1.805007 1.602205 6 9 0 -1.563182 0.902503 1.602205 7 17 0 -1.563182 -0.902503 -0.950460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9944566 0.9944566 0.9580934 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 696.9398392130 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 7.17D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 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) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) 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 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2077.91675334 A.U. after 19 cycles NFock= 19 Conv=0.45D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.63000-101.63000-101.63000 -89.21510 -24.71195 Alpha occ. eigenvalues -- -24.71195 -24.71194 -9.54596 -9.54596 -9.54593 Alpha occ. eigenvalues -- -8.24451 -7.31260 -7.31258 -7.31258 -7.29865 Alpha occ. eigenvalues -- -7.29865 -7.29864 -7.29852 -7.29851 -7.29851 Alpha occ. eigenvalues -- -6.20748 -6.20748 -6.20740 -1.13276 -1.12393 Alpha occ. eigenvalues -- -1.12393 -0.98035 -0.88332 -0.88332 -0.78760 Alpha occ. eigenvalues -- -0.53900 -0.53900 -0.53309 -0.41430 -0.41430 Alpha occ. eigenvalues -- -0.41290 -0.40020 -0.40020 -0.38706 -0.38633 Alpha occ. eigenvalues -- -0.38631 -0.38631 -0.38473 -0.38473 -0.36633 Alpha occ. eigenvalues -- -0.36633 -0.36460 Alpha virt. eigenvalues -- -0.30432 -0.18363 -0.18146 -0.18146 0.25008 Alpha virt. eigenvalues -- 0.30840 0.30840 0.32952 0.34237 0.35620 Alpha virt. eigenvalues -- 0.35620 0.37862 0.37862 0.40830 0.45229 Alpha virt. eigenvalues -- 0.45229 0.48024 0.51669 0.51669 0.54862 Alpha virt. eigenvalues -- 0.54862 0.55020 0.57675 0.57675 0.60849 Alpha virt. eigenvalues -- 0.78262 0.79924 0.79924 0.80032 0.80207 Alpha virt. eigenvalues -- 0.80207 0.81944 0.81944 0.82103 0.86198 Alpha virt. eigenvalues -- 0.88070 0.88070 1.03106 1.03106 1.09234 Alpha virt. eigenvalues -- 1.10861 1.14596 1.14596 1.19097 1.19097 Alpha virt. eigenvalues -- 1.21575 1.28015 1.28015 1.31642 1.58062 Alpha virt. eigenvalues -- 1.58062 1.72518 1.83537 1.84038 1.84038 Alpha virt. eigenvalues -- 1.86356 1.86394 1.86394 1.86822 1.87609 Alpha virt. eigenvalues -- 1.87609 1.89185 1.89185 1.92526 2.02553 Alpha virt. eigenvalues -- 2.02553 2.13544 3.72528 3.73879 3.73879 Alpha virt. eigenvalues -- 3.95475 4.13457 4.19627 4.19627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.707460 0.095139 0.106155 0.095139 0.106155 0.106155 2 Cl 0.095139 17.021442 -0.010918 -0.057954 0.000815 -0.010918 3 F 0.106155 -0.010918 9.168837 -0.010918 -0.002035 -0.002035 4 Cl 0.095139 -0.057954 -0.010918 17.021442 -0.010918 0.000815 5 F 0.106155 0.000815 -0.002035 -0.010918 9.168837 -0.002035 6 F 0.106155 -0.010918 -0.002035 0.000815 -0.002035 9.168837 7 Cl 0.095139 -0.057954 0.000815 -0.057954 -0.010918 -0.010918 7 1 S 0.095139 2 Cl -0.057954 3 F 0.000815 4 Cl -0.057954 5 F -0.010918 6 F -0.010918 7 Cl 17.021442 Mulliken charges: 1 1 S 0.688657 2 Cl 0.020349 3 F -0.249901 4 Cl 0.020349 5 F -0.249901 6 F -0.249901 7 Cl 0.020349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.688657 2 Cl 0.020349 3 F -0.249901 4 Cl 0.020349 5 F -0.249901 6 F -0.249901 7 Cl 0.020349 Electronic spatial extent (au): = 1473.9365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0030 Tot= 4.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7543 YY= -65.7543 ZZ= -67.9901 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7453 YY= 0.7453 ZZ= -1.4905 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.2035 ZZZ= 10.7131 XYY= 0.0000 XXY= -7.2035 XXZ= -2.8264 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.8264 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -550.3288 YYYY= -550.3288 ZZZZ= -495.8569 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -8.9906 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.4429 XXZZ= -168.7536 YYZZ= -168.7536 XXYZ= 8.9906 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.969398392130D+02 E-N=-6.331280967177D+03 KE= 2.069666174952D+03 Symmetry A' KE= 1.419734981637D+03 Symmetry A" KE= 6.499311933152D+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 0.021883890 -0.021883890 -0.021883890 2 17 0.009019592 -0.009019592 -0.022486261 3 9 -0.064253243 -0.000921955 -0.000921955 4 17 0.009019592 -0.022486261 -0.009019592 5 9 0.000921955 -0.000921955 0.064253243 6 9 0.000921955 0.064253243 -0.000921955 7 17 0.022486261 -0.009019592 -0.009019592 ------------------------------------------------------------------- Cartesian Forces: Max 0.064253243 RMS 0.027457556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064253243 RMS 0.022105507 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=-8.38615206D-02 EMin= 7.63417371D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.05873452 RMS(Int)= 0.00045471 Iteration 2 RMS(Cart)= 0.00051691 RMS(Int)= 0.00020096 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020096 ClnCor: largest displacement from symmetrization is 1.49D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17757 -0.02249 0.00000 -0.03742 -0.03715 4.14042 R2 4.17757 -0.06425 0.00000 -0.16274 -0.16231 4.01526 R3 4.17757 -0.02249 0.00000 -0.03742 -0.03715 4.14042 R4 4.17757 -0.06425 0.00000 -0.16274 -0.16231 4.01526 R5 4.17757 -0.06425 0.00000 -0.16274 -0.16231 4.01526 R6 4.17757 -0.02249 0.00000 -0.03742 -0.03715 4.14042 A1 1.57080 -0.00458 0.00000 -0.00898 -0.00830 1.56250 A2 1.57080 0.01115 0.00000 0.02733 0.02840 1.59920 A3 1.57080 -0.00423 0.00000 -0.00900 -0.00830 1.56250 A4 1.57080 0.01655 0.00000 0.03187 0.02840 1.59920 A5 1.57080 -0.00564 0.00000 -0.00970 -0.00830 1.56250 A6 1.57080 -0.00281 0.00000 -0.01022 -0.01223 1.55857 A7 1.57080 -0.00334 0.00000 -0.01140 -0.01223 1.55857 A8 1.57080 -0.00423 0.00000 -0.00900 -0.00830 1.56250 A9 1.57080 0.01743 0.00000 0.03279 0.02840 1.59920 A10 1.57080 -0.00269 0.00000 -0.00934 -0.01223 1.55857 A11 1.57080 -0.00916 0.00000 -0.01266 -0.00830 1.56250 A12 1.57080 -0.00846 0.00000 -0.01169 -0.00830 1.56250 A13 3.14159 -0.00739 0.00000 -0.01920 -0.02052 3.12107 A14 3.14159 0.01197 0.00000 0.02289 0.02010 3.16170 A15 3.14159 0.00692 0.00000 0.01833 0.02010 3.16170 A16 3.14159 -0.00692 0.00000 -0.01833 -0.02028 3.12132 A17 3.14159 0.01179 0.00000 0.02309 0.02070 3.16229 A18 3.14159 0.00897 0.00000 0.02110 0.02070 3.16229 D1 1.57080 -0.00458 0.00000 -0.00898 -0.00854 1.56226 D2 -1.57080 0.00458 0.00000 0.00898 0.00820 -1.56260 D3 1.57080 0.01115 0.00000 0.02733 0.02923 1.60003 D4 -1.57080 0.00423 0.00000 0.00900 0.00854 -1.56226 D5 -1.57080 0.00564 0.00000 0.00970 0.00820 -1.56260 D6 -1.57080 0.00281 0.00000 0.01022 0.01208 -1.55872 D7 1.57080 -0.00423 0.00000 -0.00900 -0.00854 1.56226 D8 1.57080 -0.00269 0.00000 -0.00934 -0.01216 1.55864 Item Value Threshold Converged? Maximum Force 0.064253 0.000450 NO RMS Force 0.022106 0.000300 NO Maximum Displacement 0.168722 0.001800 NO RMS Displacement 0.057922 0.001200 NO Predicted change in Energy=-3.271688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.003315 0.003315 0.003315 2 17 0 0.028025 -0.028025 2.193881 3 9 0 2.121389 -0.009637 -0.009637 4 17 0 0.028025 2.193881 -0.028025 5 9 0 0.009637 -0.009637 -2.121389 6 9 0 0.009637 -2.121389 -0.009637 7 17 0 -2.193881 -0.028025 -0.028025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.191014 0.000000 3 F 2.124783 3.039408 0.000000 4 Cl 2.191014 3.142249 3.039408 0.000000 5 F 2.124783 4.315348 2.986468 3.039408 0.000000 6 F 2.124783 3.039408 2.986468 4.315348 2.986468 7 Cl 2.191014 3.142249 4.315348 3.142249 3.039408 6 7 6 F 0.000000 7 Cl 3.039408 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.309901 2 17 0 0.000000 1.814178 -0.918635 3 9 0 1.493234 0.862119 1.551555 4 17 0 1.571124 -0.907089 -0.918635 5 9 0 0.000000 -1.724238 1.551555 6 9 0 -1.493234 0.862119 1.551555 7 17 0 -1.571124 -0.907089 -0.918635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0395627 1.0395627 0.9818532 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 709.8522253727 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 6.05D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/402299/Gau-4998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.17D-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) = -2077.95485165 A.U. after 15 cycles NFock= 15 Conv=0.18D-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 0.034585664 -0.034585664 -0.034585664 2 17 0.006562003 -0.006562003 -0.020331388 3 9 -0.069902465 -0.000930704 -0.000930704 4 17 0.006562003 -0.020331388 -0.006562003 5 9 0.000930704 -0.000930704 0.069902465 6 9 0.000930704 0.069902465 -0.000930704 7 17 0.020331388 -0.006562003 -0.006562003 ------------------------------------------------------------------- Cartesian Forces: Max 0.069902465 RMS 0.030668132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069888521 RMS 0.022971806 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= -3.81D-02 DEPred=-3.27D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0226D-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 --- -0.04515 0.04920 0.07659 0.08483 0.09238 Eigenvalues --- 0.09259 0.09259 0.09774 0.10972 0.12734 Eigenvalues --- 0.15913 0.18470 0.18470 0.18472 0.21139 RFO step: Lambda=-1.45771831D-01 EMin=-4.51482056D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.06389822 RMS(Int)= 0.02667136 Iteration 2 RMS(Cart)= 0.02445493 RMS(Int)= 0.00004151 Iteration 3 RMS(Cart)= 0.00001032 RMS(Int)= 0.00004079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004079 ClnCor: largest displacement from symmetrization is 5.22D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14042 -0.02014 0.00000 -0.04457 -0.04598 4.09444 R2 4.01526 -0.06989 0.00000 -0.28694 -0.28811 3.72715 R3 4.14042 -0.02014 0.00000 -0.04457 -0.04598 4.09444 R4 4.01526 -0.06989 0.00000 -0.28694 -0.28811 3.72715 R5 4.01526 -0.06989 0.00000 -0.28694 -0.28811 3.72715 R6 4.14042 -0.02014 0.00000 -0.04457 -0.04598 4.09444 A1 1.56250 -0.00321 0.00000 -0.00054 0.00102 1.56352 A2 1.59920 0.00818 0.00000 0.00988 0.01012 1.60932 A3 1.56250 -0.00278 0.00000 0.00006 0.00102 1.56352 A4 1.59920 0.01237 0.00000 0.01024 0.01012 1.60932 A5 1.56250 -0.00386 0.00000 0.00107 0.00102 1.56352 A6 1.55857 -0.00295 0.00000 -0.01126 -0.01276 1.54580 A7 1.55857 -0.00366 0.00000 -0.01462 -0.01276 1.54580 A8 1.56250 -0.00280 0.00000 0.00022 0.00102 1.56352 A9 1.59920 0.01297 0.00000 0.01149 0.01012 1.60932 A10 1.55857 -0.00288 0.00000 -0.01066 -0.01276 1.54580 A11 1.56250 -0.00652 0.00000 0.00109 0.00102 1.56352 A12 1.56250 -0.00576 0.00000 0.00165 0.00102 1.56352 A13 3.12107 -0.00616 0.00000 -0.01181 -0.01174 3.10932 A14 3.16170 0.00915 0.00000 0.00970 0.01114 3.17284 A15 3.16170 0.00540 0.00000 0.00993 0.01114 3.17284 A16 3.12132 -0.00551 0.00000 -0.01017 -0.01120 3.11011 A17 3.16229 0.00956 0.00000 0.01306 0.01181 3.17410 A18 3.16229 0.00764 0.00000 0.01365 0.01181 3.17410 D1 1.56226 -0.00339 0.00000 -0.00060 0.00097 1.56323 D2 -1.56260 0.00315 0.00000 0.00042 -0.00110 -1.56370 D3 1.60003 0.00893 0.00000 0.01052 0.01083 1.61086 D4 -1.56226 0.00305 0.00000 -0.00002 -0.00097 -1.56323 D5 -1.56260 0.00380 0.00000 -0.00116 -0.00110 -1.56370 D6 -1.55872 0.00287 0.00000 0.01096 0.01230 -1.54641 D7 1.56226 -0.00310 0.00000 0.00015 0.00097 1.56323 D8 1.55864 -0.00278 0.00000 -0.01069 -0.01278 1.54586 Item Value Threshold Converged? Maximum Force 0.069889 0.000450 NO RMS Force 0.022972 0.000300 NO Maximum Displacement 0.265975 0.001800 NO RMS Displacement 0.088571 0.001200 NO Predicted change in Energy=-6.883463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.008623 -0.008623 -0.008623 2 17 0 0.050771 -0.050771 2.157241 3 9 0 1.980641 -0.033119 -0.033119 4 17 0 0.050771 2.157241 -0.050771 5 9 0 0.033119 -0.033119 -1.980641 6 9 0 0.033119 -1.980641 -0.033119 7 17 0 -2.157241 -0.050771 -0.050771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.166685 0.000000 3 F 1.972321 2.919312 0.000000 4 Cl 2.166685 3.122600 2.919312 0.000000 5 F 1.972321 4.137957 2.754212 2.919312 0.000000 6 F 1.972321 2.919312 2.754212 4.137957 2.754212 7 Cl 2.166685 3.122600 4.137957 3.122600 2.919312 6 7 6 F 0.000000 7 Cl 2.919312 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.316885 2 17 0 0.000000 1.802834 -0.884910 3 9 0 1.377106 0.795073 1.483714 4 17 0 1.561300 -0.901417 -0.884910 5 9 0 0.000000 -1.590145 1.483714 6 9 0 -1.377106 0.795073 1.483714 7 17 0 -1.561300 -0.901417 -0.884910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1147578 1.1147578 1.0418375 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 733.9196457686 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 4.29D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/402299/Gau-4998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.17D-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) = -2078.02165773 A.U. after 14 cycles NFock= 14 Conv=0.85D-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 0.047864978 -0.047864978 -0.047864978 2 17 0.005388619 -0.005388619 -0.013991203 3 9 -0.075274635 -0.001320608 -0.001320608 4 17 0.005388619 -0.013991203 -0.005388619 5 9 0.001320608 -0.001320608 0.075274635 6 9 0.001320608 0.075274635 -0.001320608 7 17 0.013991203 -0.005388619 -0.005388619 ------------------------------------------------------------------- Cartesian Forces: Max 0.075274635 RMS 0.034256685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075230221 RMS 0.023914400 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= -6.68D-02 DEPred=-6.88D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 8.4853D-01 1.5220D+00 Trust test= 9.71D-01 RLast= 5.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02292 0.04569 0.07674 0.08479 0.09154 Eigenvalues --- 0.09259 0.09259 0.09767 0.10648 0.12739 Eigenvalues --- 0.14279 0.18221 0.18470 0.18470 0.21165 RFO step: Lambda=-1.42297472D-01 EMin=-2.29159965D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.06917492 RMS(Int)= 0.08769138 Iteration 2 RMS(Cart)= 0.05588217 RMS(Int)= 0.02645165 Iteration 3 RMS(Cart)= 0.02428711 RMS(Int)= 0.00019391 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00019391 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019391 ClnCor: largest displacement from symmetrization is 9.72D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09444 -0.01378 0.00000 -0.04014 -0.04177 4.05267 R2 3.72715 -0.07523 0.00000 -0.48563 -0.48734 3.23981 R3 4.09444 -0.01378 0.00000 -0.04014 -0.04177 4.05267 R4 3.72715 -0.07523 0.00000 -0.48563 -0.48734 3.23981 R5 3.72715 -0.07523 0.00000 -0.48563 -0.48734 3.23981 R6 4.09444 -0.01378 0.00000 -0.04014 -0.04177 4.05267 A1 1.56352 -0.00229 0.00000 0.00057 0.00340 1.56692 A2 1.60932 0.00675 0.00000 0.01907 0.02053 1.62984 A3 1.56352 -0.00180 0.00000 0.00224 0.00340 1.56692 A4 1.60932 0.01020 0.00000 0.02281 0.02053 1.62984 A5 1.56352 -0.00253 0.00000 0.00273 0.00340 1.56692 A6 1.54580 -0.00366 0.00000 -0.02619 -0.02956 1.51625 A7 1.54580 -0.00481 0.00000 -0.03196 -0.02956 1.51625 A8 1.56352 -0.00182 0.00000 0.00219 0.00340 1.56692 A9 1.60932 0.01066 0.00000 0.02411 0.02053 1.62984 A10 1.54580 -0.00355 0.00000 -0.02522 -0.02956 1.51625 A11 1.56352 -0.00469 0.00000 0.00122 0.00340 1.56692 A12 1.56352 -0.00376 0.00000 0.00363 0.00340 1.56692 A13 3.10932 -0.00595 0.00000 -0.02562 -0.02616 3.08317 A14 3.17284 0.00791 0.00000 0.02338 0.02393 3.19677 A15 3.17284 0.00495 0.00000 0.02132 0.02393 3.19677 A16 3.11011 -0.00505 0.00000 -0.02136 -0.02392 3.08620 A17 3.17410 0.00869 0.00000 0.02844 0.02614 3.20024 A18 3.17410 0.00745 0.00000 0.02937 0.02614 3.20024 D1 1.56323 -0.00244 0.00000 0.00053 0.00345 1.56669 D2 -1.56370 0.00221 0.00000 -0.00074 -0.00343 -1.56713 D3 1.61086 0.00760 0.00000 0.02099 0.02269 1.63355 D4 -1.56323 0.00202 0.00000 -0.00221 -0.00345 -1.56669 D5 -1.56370 0.00246 0.00000 -0.00287 -0.00343 -1.56713 D6 -1.54641 0.00346 0.00000 0.02481 0.02734 -1.51907 D7 1.56323 -0.00209 0.00000 0.00205 0.00345 1.56669 D8 1.54586 -0.00349 0.00000 -0.02525 -0.02959 1.51626 Item Value Threshold Converged? Maximum Force 0.075230 0.000450 NO RMS Force 0.023914 0.000300 NO Maximum Displacement 0.449275 0.001800 NO RMS Displacement 0.149007 0.001200 NO Predicted change in Energy=-1.200693D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.029704 -0.029704 -0.029704 2 17 0 0.094006 -0.094006 2.112949 3 9 0 1.742895 -0.075853 -0.075853 4 17 0 0.094006 2.112949 -0.094006 5 9 0 0.075853 -0.075853 -1.742895 6 9 0 0.075853 -1.742895 -0.075853 7 17 0 -2.112949 -0.094006 -0.094006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.144582 0.000000 3 F 1.714434 2.740441 0.000000 4 Cl 2.144582 3.121105 2.740441 0.000000 5 F 1.714434 3.855929 2.357553 2.740441 0.000000 6 F 1.714434 2.740441 2.357553 3.855929 2.357553 7 Cl 2.144582 3.121105 3.855929 3.121105 2.740441 6 7 6 F 0.000000 7 Cl 2.740441 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.331475 2 17 0 0.000000 1.801971 -0.831337 3 9 0 1.178776 0.680567 1.373874 4 17 0 1.560552 -0.900985 -0.831337 5 9 0 0.000000 -1.361134 1.373874 6 9 0 -1.178776 0.680567 1.373874 7 17 0 -1.560552 -0.900985 -0.831337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426343 1.2426343 1.1325372 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.4888581482 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 2.43D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/402299/Gau-4998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.17D-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) = -2078.11931721 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0037 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 0.039196658 -0.039196658 -0.039196658 2 17 0.001215984 -0.001215984 -0.003784223 3 9 -0.040225370 0.002593740 0.002593740 4 17 0.001215984 -0.003784223 -0.001215984 5 9 -0.002593740 0.002593740 0.040225370 6 9 -0.002593740 0.040225370 0.002593740 7 17 0.003784223 -0.001215984 -0.001215984 ------------------------------------------------------------------- Cartesian Forces: Max 0.040225370 RMS 0.021331368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040335849 RMS 0.012467639 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= -9.77D-02 DEPred=-1.20D-01 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-01 DXNew= 1.4270D+00 2.5591D+00 Trust test= 8.13D-01 RLast= 8.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04664 0.07565 0.08463 0.08653 0.09259 Eigenvalues --- 0.09259 0.09656 0.09833 0.10912 0.13051 Eigenvalues --- 0.14732 0.18264 0.18470 0.18470 0.21196 RFO step: Lambda=-2.49065413D-03 EMin= 4.66385020D-02 Quartic linear search produced a step of 0.33423. Iteration 1 RMS(Cart)= 0.04783238 RMS(Int)= 0.00229048 Iteration 2 RMS(Cart)= 0.00239390 RMS(Int)= 0.00036438 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00036437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036437 ClnCor: largest displacement from symmetrization is 7.01D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05267 -0.00371 -0.01396 0.02295 0.00753 4.06020 R2 3.23981 -0.04034 -0.16288 -0.04192 -0.20636 3.03344 R3 4.05267 -0.00371 -0.01396 0.02295 0.00753 4.06020 R4 3.23981 -0.04034 -0.16288 -0.04192 -0.20636 3.03344 R5 3.23981 -0.04034 -0.16288 -0.04192 -0.20636 3.03344 R6 4.05267 -0.00371 -0.01396 0.02295 0.00753 4.06020 A1 1.56692 -0.00113 0.00114 -0.00357 0.00006 1.56698 A2 1.62984 0.00125 0.00686 -0.03898 -0.03119 1.59865 A3 1.56692 -0.00121 0.00114 -0.00190 0.00006 1.56698 A4 1.62984 0.00204 0.00686 -0.03636 -0.03119 1.59865 A5 1.56692 -0.00172 0.00114 -0.00135 0.00006 1.56698 A6 1.51625 0.00129 -0.00988 0.04635 0.03373 1.54998 A7 1.51625 0.00206 -0.00988 0.04169 0.03373 1.54998 A8 1.56692 -0.00125 0.00114 -0.00199 0.00006 1.56698 A9 1.62984 0.00213 0.00686 -0.03485 -0.03119 1.59865 A10 1.51625 0.00123 -0.00988 0.04734 0.03373 1.54998 A11 1.56692 -0.00223 0.00114 -0.00175 0.00006 1.56698 A12 1.56692 -0.00254 0.00114 -0.00062 0.00006 1.56698 A13 3.08317 0.00016 -0.00874 0.04278 0.03379 3.11696 A14 3.19677 0.00091 0.00800 -0.03993 -0.03114 3.16563 A15 3.19677 0.00004 0.00800 -0.04088 -0.03114 3.16563 A16 3.08620 -0.00009 -0.00799 0.04105 0.03126 3.11746 A17 3.20024 0.00056 0.00874 -0.04112 -0.03392 3.16632 A18 3.20024 -0.00027 0.00874 -0.04031 -0.03392 3.16632 D1 1.56669 -0.00124 0.00115 -0.00349 0.00018 1.56687 D2 -1.56713 0.00107 -0.00115 0.00362 0.00007 -1.56706 D3 1.63355 0.00151 0.00758 -0.04360 -0.03410 1.59945 D4 -1.56669 0.00137 -0.00115 0.00179 -0.00018 -1.56687 D5 -1.56713 0.00165 -0.00115 0.00141 0.00007 -1.56706 D6 -1.51907 -0.00112 0.00914 -0.04186 -0.03134 -1.55041 D7 1.56669 -0.00140 0.00115 -0.00196 0.00018 1.56687 D8 1.51626 0.00125 -0.00989 0.04735 0.03373 1.55000 Item Value Threshold Converged? Maximum Force 0.040336 0.000450 NO RMS Force 0.012468 0.000300 NO Maximum Displacement 0.139323 0.001800 NO RMS Displacement 0.050120 0.001200 NO Predicted change in Energy=-2.061851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.064111 -0.064111 -0.064111 2 17 0 0.094249 -0.094249 2.084032 3 9 0 1.669168 -0.080731 -0.080731 4 17 0 0.094249 2.084032 -0.094249 5 9 0 0.080731 -0.080731 -1.669168 6 9 0 0.080731 -1.669168 -0.080731 7 17 0 -2.084032 -0.094249 -0.094249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.148565 0.000000 3 F 1.605230 2.677079 0.000000 4 Cl 2.148565 3.080554 2.677079 0.000000 5 F 1.605230 3.753249 2.246389 2.677079 0.000000 6 F 1.605230 2.677079 2.246389 3.753249 2.246389 7 Cl 2.148565 3.080554 3.753249 3.080554 2.677079 6 7 6 F 0.000000 7 Cl 2.677079 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.382323 2 17 0 0.000000 1.778559 -0.823107 3 9 0 1.123195 0.648477 1.328196 4 17 0 1.540277 -0.889279 -0.823107 5 9 0 0.000000 -1.296953 1.328196 6 9 0 -1.123195 0.648477 1.328196 7 17 0 -1.540277 -0.889279 -0.823107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953781 1.2953781 1.1815684 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.7397865452 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 2.18D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/402299/Gau-4998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.17D-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) = -2078.13073477 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.007759960 0.007759960 0.007759960 2 17 0.002169983 -0.002169983 0.002419808 3 9 0.007821128 0.000990663 0.000990663 4 17 0.002169983 0.002419808 -0.002169983 5 9 -0.000990663 0.000990663 -0.007821128 6 9 -0.000990663 -0.007821128 0.000990663 7 17 -0.002419808 -0.002169983 -0.002169983 ------------------------------------------------------------------- Cartesian Forces: Max 0.007821128 RMS 0.004450088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007799774 RMS 0.003026287 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 4 5 DE= -1.14D-02 DEPred=-2.06D-02 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 2.4000D+00 1.1380D+00 Trust test= 5.54D-01 RLast= 3.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06719 0.07702 0.08482 0.09259 0.09259 Eigenvalues --- 0.09300 0.09740 0.10570 0.12466 0.14410 Eigenvalues --- 0.17834 0.18470 0.18470 0.20772 0.25709 RFO step: Lambda=-6.94386183D-04 EMin= 6.71888619D-02 Quartic linear search produced a step of -0.13575. Iteration 1 RMS(Cart)= 0.02258191 RMS(Int)= 0.00037860 Iteration 2 RMS(Cart)= 0.00031067 RMS(Int)= 0.00018826 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018826 ClnCor: largest displacement from symmetrization is 3.20D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06020 0.00248 -0.00102 0.00171 0.00071 4.06091 R2 3.03344 0.00780 0.02801 -0.00195 0.02595 3.05939 R3 4.06020 0.00248 -0.00102 0.00171 0.00071 4.06091 R4 3.03344 0.00780 0.02801 -0.00195 0.02595 3.05939 R5 3.03344 0.00780 0.02801 -0.00195 0.02595 3.05939 R6 4.06020 0.00248 -0.00102 0.00171 0.00071 4.06091 A1 1.56698 -0.00141 -0.00001 -0.01614 -0.01573 1.55125 A2 1.59865 0.00230 0.00423 0.02581 0.03019 1.62885 A3 1.56698 -0.00145 -0.00001 -0.01603 -0.01573 1.55125 A4 1.59865 0.00356 0.00423 0.02699 0.03019 1.62885 A5 1.56698 -0.00200 -0.00001 -0.01621 -0.01573 1.55125 A6 1.54998 0.00061 -0.00458 0.00540 0.00026 1.55024 A7 1.54998 0.00114 -0.00458 0.00493 0.00026 1.55024 A8 1.56698 -0.00147 -0.00001 -0.01608 -0.01573 1.55125 A9 1.59865 0.00375 0.00423 0.02710 0.03019 1.62885 A10 1.54998 0.00058 -0.00458 0.00575 0.00026 1.55024 A11 1.56698 -0.00283 -0.00001 -0.01679 -0.01573 1.55125 A12 1.56698 -0.00298 -0.00001 -0.01635 -0.01573 1.55125 A13 3.11696 -0.00080 -0.00459 -0.01074 -0.01547 3.10149 A14 3.16563 0.00215 0.00423 0.01085 0.01446 3.18009 A15 3.16563 0.00085 0.00423 0.00978 0.01446 3.18009 A16 3.11746 -0.00088 -0.00424 -0.01017 -0.01517 3.10229 A17 3.16632 0.00188 0.00460 0.01187 0.01618 3.18250 A18 3.16632 0.00089 0.00460 0.01172 0.01618 3.18250 D1 1.56687 -0.00148 -0.00002 -0.01670 -0.01680 1.55007 D2 -1.56706 0.00139 -0.00001 0.01583 0.01542 -1.55164 D3 1.59945 0.00251 0.00463 0.02739 0.03297 1.63242 D4 -1.56687 0.00155 0.00002 0.01660 0.01680 -1.55007 D5 -1.56706 0.00197 -0.00001 0.01590 0.01542 -1.55164 D6 -1.55041 -0.00058 0.00425 -0.00518 -0.00025 -1.55066 D7 1.56687 -0.00157 -0.00002 -0.01666 -0.01680 1.55007 D8 1.55000 0.00060 -0.00458 0.00588 0.00062 1.55062 Item Value Threshold Converged? Maximum Force 0.007800 0.000450 NO RMS Force 0.003026 0.000300 NO Maximum Displacement 0.040774 0.001800 NO RMS Displacement 0.022064 0.001200 NO Predicted change in Energy=-8.223089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.052501 -0.052501 -0.052501 2 17 0 0.115826 -0.115826 2.094572 3 9 0 1.671293 -0.069056 -0.069056 4 17 0 0.115826 2.094572 -0.115826 5 9 0 0.069056 -0.069056 -1.671293 6 9 0 0.069056 -1.671293 -0.069056 7 17 0 -2.094572 -0.115826 -0.115826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.148940 0.000000 3 F 1.618961 2.665136 0.000000 4 Cl 2.148940 3.125974 2.665136 0.000000 5 F 1.618961 3.766446 2.265905 2.665136 0.000000 6 F 1.618961 2.665136 2.265905 3.766446 2.265905 7 Cl 2.148940 3.125974 3.766446 3.125974 2.665136 6 7 6 F 0.000000 7 Cl 2.665136 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.358941 2 17 0 0.000000 1.804782 -0.807551 3 9 0 1.132953 0.654111 1.312667 4 17 0 1.562987 -0.902391 -0.807551 5 9 0 0.000000 -1.308221 1.312667 6 9 0 -1.132953 0.654111 1.312667 7 17 0 -1.562987 -0.902391 -0.807551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2946716 1.2946716 1.1505506 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.4262401260 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 2.18D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/402299/Gau-4998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.17D-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) = -2078.13125301 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.001216259 -0.001216259 -0.001216259 2 17 -0.001034958 0.001034958 0.000931223 3 9 0.000558165 -0.000613357 -0.000613357 4 17 -0.001034958 0.000931223 0.001034958 5 9 0.000613357 -0.000613357 -0.000558165 6 9 0.000613357 -0.000558165 -0.000613357 7 17 -0.000931223 0.001034958 0.001034958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216259 RMS 0.000890642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807818 RMS 0.000906984 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -5.18D-04 DEPred=-8.22D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.4000D+00 3.0093D-01 Trust test= 6.30D-01 RLast= 1.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07572 0.08423 0.08464 0.09259 0.09259 Eigenvalues --- 0.09689 0.09881 0.11924 0.12568 0.13790 Eigenvalues --- 0.18470 0.18470 0.19027 0.21362 0.26795 RFO step: Lambda=-1.10982926D-04 EMin= 7.57164534D-02 Quartic linear search produced a step of -0.20774. Iteration 1 RMS(Cart)= 0.00882831 RMS(Int)= 0.00005016 Iteration 2 RMS(Cart)= 0.00005386 RMS(Int)= 0.00001457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001457 ClnCor: largest displacement from symmetrization is 3.06D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06091 0.00087 -0.00015 0.00898 0.00883 4.06974 R2 3.05939 0.00057 -0.00539 0.00800 0.00262 3.06201 R3 4.06091 0.00087 -0.00015 0.00898 0.00883 4.06974 R4 3.05939 0.00057 -0.00539 0.00800 0.00262 3.06201 R5 3.05939 0.00057 -0.00539 0.00800 0.00262 3.06201 R6 4.06091 0.00087 -0.00015 0.00898 0.00883 4.06974 A1 1.55125 0.00071 0.00327 0.00335 0.00662 1.55787 A2 1.62885 -0.00108 -0.00627 -0.00485 -0.01107 1.61777 A3 1.55125 0.00072 0.00327 0.00332 0.00662 1.55787 A4 1.62885 -0.00172 -0.00627 -0.00476 -0.01107 1.61777 A5 1.55125 0.00103 0.00327 0.00332 0.00662 1.55787 A6 1.55024 -0.00037 -0.00005 -0.00169 -0.00181 1.54844 A7 1.55024 -0.00068 -0.00005 -0.00171 -0.00181 1.54844 A8 1.55125 0.00073 0.00327 0.00331 0.00662 1.55787 A9 1.62885 -0.00181 -0.00627 -0.00472 -0.01107 1.61777 A10 1.55024 -0.00034 -0.00005 -0.00165 -0.00181 1.54844 A11 1.55125 0.00144 0.00327 0.00324 0.00662 1.55787 A12 1.55125 0.00152 0.00327 0.00324 0.00662 1.55787 A13 3.10149 0.00034 0.00321 0.00166 0.00482 3.10631 A14 3.18009 -0.00101 -0.00300 -0.00142 -0.00445 3.17565 A15 3.18009 -0.00036 -0.00300 -0.00153 -0.00445 3.17565 A16 3.10229 0.00040 0.00315 0.00171 0.00479 3.10708 A17 3.18250 -0.00090 -0.00336 -0.00170 -0.00516 3.17734 A18 3.18250 -0.00038 -0.00336 -0.00179 -0.00516 3.17734 D1 1.55007 0.00079 0.00349 0.00365 0.00717 1.55725 D2 -1.55164 -0.00071 -0.00320 -0.00331 -0.00652 -1.55816 D3 1.63242 -0.00130 -0.00685 -0.00545 -0.01233 1.62009 D4 -1.55007 -0.00084 -0.00349 -0.00361 -0.00717 -1.55725 D5 -1.55164 -0.00102 -0.00320 -0.00329 -0.00652 -1.55816 D6 -1.55066 0.00035 0.00005 0.00162 0.00173 -1.54893 D7 1.55007 0.00086 0.00349 0.00361 0.00717 1.55725 D8 1.55062 -0.00040 -0.00013 -0.00177 -0.00202 1.54860 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.016070 0.001800 NO RMS Displacement 0.008905 0.001200 NO Predicted change in Energy=-8.969548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.056116 -0.056116 -0.056116 2 17 0 0.107322 -0.107322 2.096279 3 9 0 1.676263 -0.074132 -0.074132 4 17 0 0.107322 2.096279 -0.107322 5 9 0 0.074132 -0.074132 -1.676263 6 9 0 0.074132 -1.676263 -0.074132 7 17 0 -2.096279 -0.107322 -0.107322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.153613 0.000000 3 F 1.620348 2.678314 0.000000 4 Cl 2.153613 3.116362 2.678314 0.000000 5 F 1.620348 3.772834 2.265755 2.678314 0.000000 6 F 1.620348 2.678314 2.265755 3.772834 2.265755 7 Cl 2.153613 3.116362 3.772834 3.116362 2.678314 6 7 6 F 0.000000 7 Cl 2.678314 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.367491 2 17 0 0.000000 1.799232 -0.816067 3 9 0 1.132878 0.654067 1.323687 4 17 0 1.558181 -0.899616 -0.816067 5 9 0 0.000000 -1.308134 1.323687 6 9 0 -1.132878 0.654067 1.323687 7 17 0 -1.558181 -0.899616 -0.816067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872539 1.2872539 1.1561071 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.3198428244 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 2.20D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/402299/Gau-4998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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) = -2078.13132643 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000703684 -0.000703684 -0.000703684 2 17 0.000183381 -0.000183381 -0.000099521 3 9 -0.000795059 0.000187455 0.000187455 4 17 0.000183381 -0.000099521 -0.000183381 5 9 -0.000187455 0.000187455 0.000795059 6 9 -0.000187455 0.000795059 0.000187455 7 17 0.000099521 -0.000183381 -0.000183381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795059 RMS 0.000426737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799130 RMS 0.000296449 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.34D-05 DEPred=-8.97D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 2.4000D+00 1.1355D-01 Trust test= 8.19D-01 RLast= 3.79D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.07628 0.08246 0.08475 0.09259 0.09259 Eigenvalues --- 0.09612 0.09803 0.11575 0.12851 0.13464 Eigenvalues --- 0.18470 0.18470 0.19421 0.22859 0.31027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.43757687D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83132 0.16868 Iteration 1 RMS(Cart)= 0.00151587 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000439 ClnCor: largest displacement from symmetrization is 1.68D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06974 -0.00009 -0.00149 0.00132 -0.00017 4.06957 R2 3.06201 -0.00080 -0.00044 -0.00214 -0.00258 3.05944 R3 4.06974 -0.00009 -0.00149 0.00132 -0.00017 4.06957 R4 3.06201 -0.00080 -0.00044 -0.00214 -0.00258 3.05944 R5 3.06201 -0.00080 -0.00044 -0.00214 -0.00258 3.05944 R6 4.06974 -0.00009 -0.00149 0.00132 -0.00017 4.06957 A1 1.55787 -0.00014 -0.00112 -0.00001 -0.00113 1.55674 A2 1.61777 0.00018 0.00187 -0.00067 0.00121 1.61899 A3 1.55787 -0.00015 -0.00112 -0.00001 -0.00113 1.55674 A4 1.61777 0.00029 0.00187 -0.00066 0.00121 1.61899 A5 1.55787 -0.00022 -0.00112 -0.00002 -0.00113 1.55674 A6 1.54844 0.00013 0.00030 0.00074 0.00104 1.54948 A7 1.54844 0.00022 0.00030 0.00074 0.00104 1.54948 A8 1.55787 -0.00016 -0.00112 -0.00001 -0.00113 1.55674 A9 1.61777 0.00031 0.00187 -0.00066 0.00121 1.61899 A10 1.54844 0.00013 0.00030 0.00074 0.00104 1.54948 A11 1.55787 -0.00029 -0.00112 -0.00002 -0.00113 1.55674 A12 1.55787 -0.00032 -0.00112 -0.00002 -0.00113 1.55674 A13 3.10631 -0.00001 -0.00081 0.00073 -0.00009 3.10622 A14 3.17565 0.00015 0.00075 -0.00066 0.00008 3.17572 A15 3.17565 0.00003 0.00075 -0.00068 0.00008 3.17572 A16 3.10708 -0.00003 -0.00081 0.00069 -0.00012 3.10696 A17 3.17734 0.00011 0.00087 -0.00073 0.00013 3.17747 A18 3.17734 0.00000 0.00087 -0.00074 0.00013 3.17747 D1 1.55725 -0.00016 -0.00121 0.00000 -0.00120 1.55604 D2 -1.55816 0.00014 0.00110 0.00002 0.00112 -1.55703 D3 1.62009 0.00021 0.00208 -0.00073 0.00134 1.62143 D4 -1.55725 0.00017 0.00121 0.00000 0.00120 -1.55604 D5 -1.55816 0.00021 0.00110 0.00003 0.00112 -1.55703 D6 -1.54893 -0.00013 -0.00029 -0.00071 -0.00100 -1.54992 D7 1.55725 -0.00018 -0.00121 0.00000 -0.00120 1.55604 D8 1.54860 0.00013 0.00034 0.00074 0.00107 1.54967 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.002582 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-5.374843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.056147 -0.056147 -0.056147 2 17 0 0.108688 -0.108688 2.096092 3 9 0 1.674950 -0.073313 -0.073313 4 17 0 0.108688 2.096092 -0.108688 5 9 0 0.073313 -0.073313 -1.674950 6 9 0 0.073313 -1.674950 -0.073313 7 17 0 -2.096092 -0.108688 -0.108688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.153522 0.000000 3 F 1.618985 2.675958 0.000000 4 Cl 2.153522 3.118030 2.675958 0.000000 5 F 1.618985 3.771374 2.265056 2.675958 0.000000 6 F 1.618985 2.675958 2.265056 3.771374 2.265056 7 Cl 2.153522 3.118030 3.771374 3.118030 2.675958 6 7 6 F 0.000000 7 Cl 2.675958 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.367111 2 17 0 0.000000 1.800196 -0.814816 3 9 0 1.132528 0.653865 1.321549 4 17 0 1.559015 -0.900098 -0.814816 5 9 0 0.000000 -1.307731 1.321549 6 9 0 -1.132528 0.653865 1.321549 7 17 0 -1.559015 -0.900098 -0.814816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885456 1.2885456 1.1553049 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.5704535651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 2.20D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/402299/Gau-4998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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) = -2078.13133190 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 0.000027406 -0.000027406 -0.000027406 2 17 0.000003217 -0.000003217 0.000012390 3 9 -0.000021943 -0.000000246 -0.000000246 4 17 0.000003217 0.000012390 -0.000003217 5 9 0.000000246 -0.000000246 0.000021943 6 9 0.000000246 0.000021943 -0.000000246 7 17 -0.000012390 -0.000003217 -0.000003217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027406 RMS 0.000014177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021935 RMS 0.000008074 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.47D-06 DEPred=-5.37D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-03 DXNew= 2.4000D+00 2.0391D-02 Trust test= 1.02D+00 RLast= 6.80D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.07621 0.08104 0.08474 0.09259 0.09259 Eigenvalues --- 0.09507 0.09796 0.11240 0.12922 0.13317 Eigenvalues --- 0.18470 0.18470 0.19401 0.22817 0.30366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03806 -0.03276 -0.00530 Iteration 1 RMS(Cart)= 0.00004926 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.49D-06 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06957 0.00001 0.00004 0.00009 0.00013 4.06969 R2 3.05944 -0.00002 -0.00008 -0.00001 -0.00009 3.05935 R3 4.06957 0.00001 0.00004 0.00009 0.00013 4.06969 R4 3.05944 -0.00002 -0.00008 -0.00001 -0.00009 3.05935 R5 3.05944 -0.00002 -0.00008 -0.00001 -0.00009 3.05935 R6 4.06957 0.00001 0.00004 0.00009 0.00013 4.06969 A1 1.55674 0.00000 -0.00001 0.00000 -0.00001 1.55673 A2 1.61899 0.00000 -0.00001 0.00003 0.00002 1.61900 A3 1.55674 0.00000 -0.00001 0.00000 -0.00001 1.55673 A4 1.61899 0.00001 -0.00001 0.00003 0.00002 1.61900 A5 1.55674 0.00000 -0.00001 0.00000 -0.00001 1.55673 A6 1.54948 0.00000 0.00003 -0.00004 -0.00001 1.54947 A7 1.54948 0.00000 0.00003 -0.00004 -0.00001 1.54947 A8 1.55674 0.00000 -0.00001 0.00000 -0.00001 1.55673 A9 1.61899 0.00001 -0.00001 0.00003 0.00002 1.61900 A10 1.54948 0.00000 0.00003 -0.00004 -0.00001 1.54947 A11 1.55674 0.00000 -0.00001 0.00000 -0.00001 1.55673 A12 1.55674 0.00000 -0.00001 0.00000 -0.00001 1.55673 A13 3.10622 0.00000 0.00002 -0.00004 -0.00001 3.10620 A14 3.17572 0.00000 -0.00002 0.00003 0.00001 3.17574 A15 3.17572 0.00000 -0.00002 0.00003 0.00001 3.17574 A16 3.10696 0.00000 0.00002 -0.00003 -0.00001 3.10695 A17 3.17747 0.00000 -0.00002 0.00004 0.00001 3.17748 A18 3.17747 0.00000 -0.00002 0.00004 0.00001 3.17748 D1 1.55604 0.00000 -0.00001 0.00000 -0.00001 1.55604 D2 -1.55703 0.00000 0.00001 0.00000 0.00001 -1.55703 D3 1.62143 0.00000 -0.00001 0.00003 0.00002 1.62145 D4 -1.55604 0.00000 0.00001 0.00000 0.00001 -1.55604 D5 -1.55703 0.00000 0.00001 0.00000 0.00001 -1.55703 D6 -1.54992 0.00000 -0.00003 0.00003 0.00001 -1.54992 D7 1.55604 0.00000 -0.00001 0.00000 -0.00001 1.55604 D8 1.54967 0.00000 0.00003 -0.00004 -0.00001 1.54967 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-5.745446D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1535 -DE/DX = 0.0 ! ! R2 R(1,3) 1.619 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1535 -DE/DX = 0.0 ! ! R4 R(1,5) 1.619 -DE/DX = 0.0 ! ! R5 R(1,6) 1.619 -DE/DX = 0.0 ! ! R6 R(1,7) 2.1535 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.1946 -DE/DX = 0.0 ! ! A2 A(2,1,4) 92.7611 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.1946 -DE/DX = 0.0 ! ! A4 A(2,1,7) 92.7611 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.1946 -DE/DX = 0.0 ! ! A6 A(3,1,5) 88.7786 -DE/DX = 0.0 ! ! A7 A(3,1,6) 88.7786 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.1946 -DE/DX = 0.0 ! ! A9 A(4,1,7) 92.7611 -DE/DX = 0.0 ! ! A10 A(5,1,6) 88.7786 -DE/DX = 0.0 ! ! A11 A(5,1,7) 89.1946 -DE/DX = 0.0 ! ! A12 A(6,1,7) 89.1946 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 177.9732 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 181.9556 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 181.9556 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 178.0156 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 182.0556 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 182.0556 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 89.1547 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.2115 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 92.9009 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -89.1547 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -89.2115 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.8041 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 89.1547 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 88.7897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.056147 -0.056147 -0.056147 2 17 0 0.108688 -0.108688 2.096092 3 9 0 1.674950 -0.073313 -0.073313 4 17 0 0.108688 2.096092 -0.108688 5 9 0 0.073313 -0.073313 -1.674950 6 9 0 0.073313 -1.674950 -0.073313 7 17 0 -2.096092 -0.108688 -0.108688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.153522 0.000000 3 F 1.618985 2.675958 0.000000 4 Cl 2.153522 3.118030 2.675958 0.000000 5 F 1.618985 3.771374 2.265056 2.675958 0.000000 6 F 1.618985 2.675958 2.265056 3.771374 2.265056 7 Cl 2.153522 3.118030 3.771374 3.118030 2.675958 6 7 6 F 0.000000 7 Cl 2.675958 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.367111 2 17 0 0.000000 1.800196 -0.814816 3 9 0 1.132528 0.653865 1.321549 4 17 0 1.559015 -0.900098 -0.814816 5 9 0 0.000000 -1.307731 1.321549 6 9 0 -1.132528 0.653865 1.321549 7 17 0 -1.559015 -0.900098 -0.814816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885456 1.2885456 1.1553049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58677-101.58677-101.58677 -89.26888 -24.76511 Alpha occ. eigenvalues -- -24.76511 -24.76511 -9.50525 -9.50525 -9.50522 Alpha occ. eigenvalues -- -8.28213 -7.27066 -7.27063 -7.27063 -7.25824 Alpha occ. eigenvalues -- -7.25824 -7.25823 -7.25822 -7.25820 -7.25820 Alpha occ. eigenvalues -- -6.24703 -6.24703 -6.24664 -1.33216 -1.24595 Alpha occ. eigenvalues -- -1.24595 -0.95173 -0.85913 -0.85913 -0.77662 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.61255 -0.51127 -0.51127 Alpha occ. eigenvalues -- -0.49540 -0.46682 -0.46682 -0.44646 -0.41062 Alpha occ. eigenvalues -- -0.41062 -0.37820 -0.37062 -0.37062 -0.33995 Alpha occ. eigenvalues -- -0.33995 -0.33587 Alpha virt. eigenvalues -- -0.21032 -0.04489 -0.04489 0.00963 0.25678 Alpha virt. eigenvalues -- 0.29830 0.31618 0.31618 0.35407 0.38784 Alpha virt. eigenvalues -- 0.38784 0.41382 0.41382 0.42847 0.45099 Alpha virt. eigenvalues -- 0.45099 0.49560 0.50286 0.52532 0.52532 Alpha virt. eigenvalues -- 0.57118 0.57118 0.67323 0.67323 0.68371 Alpha virt. eigenvalues -- 0.80777 0.82974 0.82974 0.83147 0.83571 Alpha virt. eigenvalues -- 0.83571 0.85105 0.85770 0.85770 0.89172 Alpha virt. eigenvalues -- 0.92089 0.92089 1.11254 1.11254 1.12211 Alpha virt. eigenvalues -- 1.15127 1.15127 1.20933 1.22315 1.22315 Alpha virt. eigenvalues -- 1.30230 1.37369 1.43100 1.43100 1.73384 Alpha virt. eigenvalues -- 1.74796 1.74796 1.76443 1.80014 1.80014 Alpha virt. eigenvalues -- 1.89520 1.89520 1.94363 1.94363 1.96049 Alpha virt. eigenvalues -- 1.97881 2.09096 2.09096 2.18639 2.52273 Alpha virt. eigenvalues -- 2.68135 2.68135 3.90572 4.14291 4.22899 Alpha virt. eigenvalues -- 4.22899 4.57616 4.57616 5.41032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.026538 0.177351 0.140502 0.177351 0.140502 0.140502 2 Cl 0.177351 17.054622 -0.027726 -0.066076 0.001973 -0.027726 3 F 0.140502 -0.027726 9.260009 -0.027726 -0.026704 -0.026704 4 Cl 0.177351 -0.066076 -0.027726 17.054622 -0.027726 0.001973 5 F 0.140502 0.001973 -0.026704 -0.027726 9.260009 -0.026704 6 F 0.140502 -0.027726 -0.026704 0.001973 -0.026704 9.260009 7 Cl 0.177351 -0.066076 0.001973 -0.066076 -0.027726 -0.027726 7 1 S 0.177351 2 Cl -0.066076 3 F 0.001973 4 Cl -0.066076 5 F -0.027726 6 F -0.027726 7 Cl 17.054622 Mulliken charges: 1 1 S 1.019901 2 Cl -0.046343 3 F -0.293624 4 Cl -0.046343 5 F -0.293624 6 F -0.293624 7 Cl -0.046343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.019901 2 Cl -0.046343 3 F -0.293624 4 Cl -0.046343 5 F -0.293624 6 F -0.293624 7 Cl -0.046343 Electronic spatial extent (au): = 1197.8501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3929 Tot= 0.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3959 YY= -65.3959 ZZ= -65.2275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0561 YY= -0.0561 ZZ= 0.1123 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.4294 ZZZ= 20.1282 XYY= 0.0000 XXY= -3.4294 XXZ= 3.3037 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3037 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -487.0801 YYYY= -487.0801 ZZZZ= -364.9671 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -8.0414 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -162.3600 XXZZ= -137.1261 YYZZ= -137.1261 XXYZ= 8.0414 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.915704535651D+02 E-N=-6.520287295603D+03 KE= 2.070706791824D+03 Symmetry A' KE= 1.420142741791D+03 Symmetry A" KE= 6.505640500327D+02 B after Tr= -0.061110 0.061110 0.061110 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 Cl,1,B3,2,A2,3,D1,0 F,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=2.15352198 B2=1.61898472 B3=2.15352198 B4=1.61898472 B5=1.61898472 B6=2.15352198 A1=89.19457258 A2=92.76105801 A3=88.77859304 A4=89.19457258 A5=92.76105801 D1=-89.15470688 D2=-178.01557392 D3=88.78967783 D4=177.94438472 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\Cl3F3S1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\SCl3F3 (facial)\\ 0,1\S,0.0561473659,-0.0561473659,-0.0561473659\Cl,0.1086881343,-0.1086 881343,2.0960923654\F,1.6749500626,-0.073313396,-0.073313396\Cl,0.1086 881343,2.0960923654,-0.1086881343\F,0.073313396,-0.073313396,-1.674950 0626\F,0.073313396,-1.6749500626,-0.073313396\Cl,-2.0960923654,-0.1086 881343,-0.1086881343\\Version=EM64L-G09RevD.01\State=1-A1\HF=-2078.131 3319\RMSD=5.731e-09\RMSF=1.418e-05\Dipole=-0.089235,0.089235,0.089235\ Quadrupole=0.,0.,0.,-0.0417358,-0.0417358,0.0417358\PG=C03V [C3(S1),3S GV(Cl1F1)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 2 minutes 54.3 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:41:18 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-13362/402299/Gau-4998.chk" --------------- SCl3F3 (facial) --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.0561473659,-0.0561473659,-0.0561473659 Cl,0,0.1086881343,-0.1086881343,2.0960923654 F,0,1.6749500626,-0.073313396,-0.073313396 Cl,0,0.1086881343,2.0960923654,-0.1086881343 F,0,0.073313396,-0.073313396,-1.6749500626 F,0,0.073313396,-1.6749500626,-0.073313396 Cl,0,-2.0960923654,-0.1086881343,-0.1086881343 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1535 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.619 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1535 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.619 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.619 calculate D2E/DX2 analytically ! ! R6 R(1,7) 2.1535 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.1946 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 92.7611 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.1946 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 92.7611 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 89.1946 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 88.7786 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 88.7786 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 89.1946 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 92.7611 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 88.7786 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 89.1946 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 89.1946 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 177.9732 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 181.9556 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 181.9556 calculate D2E/DX2 analytically ! ! A16 L(2,1,5,3,-2) 178.0156 calculate D2E/DX2 analytically ! ! A17 L(3,1,7,2,-2) 182.0556 calculate D2E/DX2 analytically ! ! A18 L(4,1,6,2,-2) 182.0556 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 89.1547 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -89.2115 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) 92.9009 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) -89.1547 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) -89.2115 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -88.8041 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 89.1547 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) 88.7897 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 0.056147 -0.056147 -0.056147 2 17 0 0.108688 -0.108688 2.096092 3 9 0 1.674950 -0.073313 -0.073313 4 17 0 0.108688 2.096092 -0.108688 5 9 0 0.073313 -0.073313 -1.674950 6 9 0 0.073313 -1.674950 -0.073313 7 17 0 -2.096092 -0.108688 -0.108688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.153522 0.000000 3 F 1.618985 2.675958 0.000000 4 Cl 2.153522 3.118030 2.675958 0.000000 5 F 1.618985 3.771374 2.265056 2.675958 0.000000 6 F 1.618985 2.675958 2.265056 3.771374 2.265056 7 Cl 2.153522 3.118030 3.771374 3.118030 2.675958 6 7 6 F 0.000000 7 Cl 2.675958 0.000000 Stoichiometry Cl3F3S Framework group C3V[C3(S),3SGV(ClF)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.367111 2 17 0 0.000000 1.800196 -0.814816 3 9 0 1.132528 0.653865 1.321549 4 17 0 1.559015 -0.900098 -0.814816 5 9 0 0.000000 -1.307731 1.321549 6 9 0 -1.132528 0.653865 1.321549 7 17 0 -1.559015 -0.900098 -0.814816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885456 1.2885456 1.1553049 Standard basis: 6-31G(d) (6D, 7F) There are 73 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 121 basis functions, 292 primitive gaussians, 121 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.5704535651 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 2.20D-03 NBF= 73 48 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 73 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/402299/Gau-4998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (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) = -2078.13133190 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 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 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.90D-14 8.33D-09 XBig12= 8.11D+01 5.89D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.90D-14 8.33D-09 XBig12= 1.26D+01 8.88D-01. 12 vectors produced by pass 2 Test12= 2.90D-14 8.33D-09 XBig12= 1.24D+00 5.81D-01. 12 vectors produced by pass 3 Test12= 2.90D-14 8.33D-09 XBig12= 5.64D-02 1.07D-01. 12 vectors produced by pass 4 Test12= 2.90D-14 8.33D-09 XBig12= 1.84D-03 1.79D-02. 12 vectors produced by pass 5 Test12= 2.90D-14 8.33D-09 XBig12= 6.50D-05 2.16D-03. 12 vectors produced by pass 6 Test12= 2.90D-14 8.33D-09 XBig12= 7.00D-07 1.65D-04. 7 vectors produced by pass 7 Test12= 2.90D-14 8.33D-09 XBig12= 1.89D-09 8.97D-06. 4 vectors produced by pass 8 Test12= 2.90D-14 8.33D-09 XBig12= 6.00D-12 4.99D-07. 1 vectors produced by pass 9 Test12= 2.90D-14 8.33D-09 XBig12= 1.91D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 96 with 12 vectors. Isotropic polarizability for W= 0.000000 59.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58677-101.58677-101.58677 -89.26888 -24.76511 Alpha occ. eigenvalues -- -24.76511 -24.76511 -9.50525 -9.50525 -9.50522 Alpha occ. eigenvalues -- -8.28213 -7.27066 -7.27063 -7.27063 -7.25824 Alpha occ. eigenvalues -- -7.25824 -7.25823 -7.25822 -7.25820 -7.25820 Alpha occ. eigenvalues -- -6.24703 -6.24703 -6.24664 -1.33216 -1.24595 Alpha occ. eigenvalues -- -1.24595 -0.95173 -0.85913 -0.85913 -0.77662 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.61255 -0.51127 -0.51127 Alpha occ. eigenvalues -- -0.49540 -0.46682 -0.46682 -0.44646 -0.41062 Alpha occ. eigenvalues -- -0.41062 -0.37820 -0.37062 -0.37062 -0.33995 Alpha occ. eigenvalues -- -0.33995 -0.33587 Alpha virt. eigenvalues -- -0.21032 -0.04489 -0.04489 0.00963 0.25678 Alpha virt. eigenvalues -- 0.29831 0.31618 0.31618 0.35407 0.38784 Alpha virt. eigenvalues -- 0.38784 0.41382 0.41382 0.42847 0.45100 Alpha virt. eigenvalues -- 0.45100 0.49560 0.50286 0.52532 0.52532 Alpha virt. eigenvalues -- 0.57118 0.57118 0.67323 0.67323 0.68371 Alpha virt. eigenvalues -- 0.80777 0.82974 0.82974 0.83147 0.83571 Alpha virt. eigenvalues -- 0.83571 0.85105 0.85770 0.85770 0.89172 Alpha virt. eigenvalues -- 0.92089 0.92089 1.11254 1.11254 1.12211 Alpha virt. eigenvalues -- 1.15127 1.15127 1.20933 1.22315 1.22315 Alpha virt. eigenvalues -- 1.30230 1.37369 1.43100 1.43100 1.73384 Alpha virt. eigenvalues -- 1.74796 1.74796 1.76443 1.80014 1.80014 Alpha virt. eigenvalues -- 1.89520 1.89520 1.94363 1.94363 1.96049 Alpha virt. eigenvalues -- 1.97881 2.09096 2.09096 2.18639 2.52273 Alpha virt. eigenvalues -- 2.68135 2.68135 3.90572 4.14291 4.22899 Alpha virt. eigenvalues -- 4.22899 4.57616 4.57616 5.41032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.026538 0.177351 0.140502 0.177351 0.140502 0.140502 2 Cl 0.177351 17.054622 -0.027726 -0.066076 0.001973 -0.027726 3 F 0.140502 -0.027726 9.260009 -0.027726 -0.026704 -0.026704 4 Cl 0.177351 -0.066076 -0.027726 17.054622 -0.027726 0.001973 5 F 0.140502 0.001973 -0.026704 -0.027726 9.260009 -0.026704 6 F 0.140502 -0.027726 -0.026704 0.001973 -0.026704 9.260009 7 Cl 0.177351 -0.066076 0.001973 -0.066076 -0.027726 -0.027726 7 1 S 0.177351 2 Cl -0.066076 3 F 0.001973 4 Cl -0.066076 5 F -0.027726 6 F -0.027726 7 Cl 17.054622 Mulliken charges: 1 1 S 1.019901 2 Cl -0.046343 3 F -0.293624 4 Cl -0.046343 5 F -0.293624 6 F -0.293624 7 Cl -0.046343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.019901 2 Cl -0.046343 3 F -0.293624 4 Cl -0.046343 5 F -0.293624 6 F -0.293624 7 Cl -0.046343 APT charges: 1 1 S 2.842232 2 Cl -0.373635 3 F -0.573794 4 Cl -0.373614 5 F -0.573809 6 F -0.573794 7 Cl -0.373614 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.842232 2 Cl -0.373635 3 F -0.573794 4 Cl -0.373614 5 F -0.573809 6 F -0.573794 7 Cl -0.373614 Electronic spatial extent (au): = 1197.8501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3929 Tot= 0.3929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3960 YY= -65.3960 ZZ= -65.2275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0561 YY= -0.0561 ZZ= 0.1123 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.4294 ZZZ= 20.1282 XYY= 0.0000 XXY= -3.4294 XXZ= 3.3037 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.3037 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -487.0801 YYYY= -487.0801 ZZZZ= -364.9671 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -8.0414 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -162.3600 XXZZ= -137.1261 YYZZ= -137.1261 XXYZ= 8.0414 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.915704535651D+02 E-N=-6.520287289885D+03 KE= 2.070706789801D+03 Symmetry A' KE= 1.420142740621D+03 Symmetry A" KE= 6.505640491796D+02 Exact polarizability: 64.114 0.000 64.114 0.000 0.003 49.613 Approx polarizability: 106.634 0.000 106.634 0.000 0.000 81.849 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 --- -14.7912 -0.2318 -0.1168 0.0281 2.5523 2.6537 Low frequencies --- 186.7001 186.7005 223.6474 Diagonal vibrational polarizability: 22.0808139 22.0839580 19.6080440 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A2 Frequencies -- 186.7000 186.7005 223.6456 Red. masses -- 30.9880 30.9880 21.1508 Frc consts -- 0.6364 0.6364 0.6233 IR Inten -- 0.0066 0.0066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 2 17 -0.31 0.26 0.28 0.42 0.19 0.20 -0.21 0.00 0.00 3 9 0.22 0.14 -0.27 -0.11 -0.03 0.12 0.27 -0.47 0.00 4 17 -0.23 -0.47 0.04 -0.30 0.11 -0.34 0.11 0.18 0.00 5 9 0.02 0.23 0.24 -0.03 0.17 0.17 -0.54 0.00 0.00 6 9 0.04 0.01 0.03 -0.24 0.14 -0.29 0.27 0.47 0.00 7 17 0.36 -0.04 -0.32 0.13 -0.48 0.14 0.11 -0.18 0.00 4 5 6 A1 E E Frequencies -- 248.0017 301.7883 301.7893 Red. masses -- 31.6890 28.6037 28.6033 Frc consts -- 1.1483 1.5349 1.5349 IR Inten -- 0.0491 3.0940 3.0933 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.46 0.21 0.21 -0.11 0.11 0.06 0.42 -0.39 3 9 0.01 0.01 -0.26 0.29 0.15 -0.37 -0.05 -0.09 0.10 4 17 0.39 -0.23 0.21 -0.19 0.29 0.29 -0.34 0.02 0.29 5 9 0.00 -0.01 -0.26 0.06 0.09 0.10 0.02 -0.32 -0.37 6 9 -0.01 0.01 -0.26 0.23 -0.08 0.27 0.19 -0.15 0.27 7 17 -0.39 -0.23 0.21 -0.33 -0.26 -0.39 0.20 -0.13 0.10 7 8 9 ?A ?A ?A Frequencies -- 355.1143 355.1212 355.3063 Red. masses -- 22.5393 22.5374 28.0846 Frc consts -- 1.6747 1.6746 2.0889 IR Inten -- 21.8324 21.8272 8.3836 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.29 0.00 0.29 0.08 0.00 0.00 0.01 0.29 2 17 0.05 -0.21 0.14 -0.17 -0.06 0.04 0.00 0.28 -0.29 3 9 -0.21 0.35 0.13 0.03 -0.10 0.56 -0.05 -0.02 0.37 4 17 0.07 -0.18 -0.10 -0.19 -0.04 0.10 0.25 -0.15 -0.29 5 9 -0.12 -0.02 -0.56 0.40 -0.01 -0.16 0.00 0.05 0.36 6 9 0.16 0.24 0.41 0.14 0.27 -0.40 0.05 -0.02 0.38 7 17 0.05 -0.17 -0.03 -0.20 -0.07 -0.14 -0.25 -0.15 -0.29 10 11 12 E E A1 Frequencies -- 456.7759 456.7824 531.7793 Red. masses -- 21.0281 21.0284 20.9710 Frc consts -- 2.5850 2.5851 3.4941 IR Inten -- 51.8484 51.8515 51.8659 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.35 0.00 0.35 0.12 0.00 0.00 0.00 -0.38 2 17 -0.01 0.07 0.07 -0.03 -0.02 -0.02 0.00 -0.02 0.03 3 9 -0.36 0.48 -0.04 0.27 0.29 0.20 -0.44 -0.25 0.16 4 17 -0.03 0.05 -0.06 -0.05 0.00 -0.05 -0.01 0.01 0.03 5 9 -0.20 -0.37 0.20 -0.58 0.13 -0.07 0.00 0.51 0.16 6 9 0.45 0.20 -0.16 -0.01 -0.52 -0.14 0.44 -0.25 0.16 7 17 -0.01 0.04 -0.01 -0.06 -0.03 0.07 0.01 0.01 0.03 13 14 15 ?A ?A ?A Frequencies -- 782.6595 782.6904 808.8298 Red. masses -- 23.7669 23.7672 23.3689 Frc consts -- 8.5777 8.5785 9.0075 IR Inten -- 223.4345 223.4802 312.7370 Atom AN X Y Z X Y Z X Y Z 1 16 0.60 0.06 0.00 -0.06 0.60 0.00 0.00 0.00 0.58 2 17 -0.01 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 -0.01 3 9 -0.43 -0.22 -0.34 -0.17 -0.15 -0.16 -0.30 -0.17 -0.32 4 17 -0.03 0.01 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.01 5 9 -0.05 -0.05 0.03 0.00 -0.53 0.37 0.00 0.35 -0.32 6 9 -0.39 0.19 0.30 0.24 -0.19 -0.21 0.30 -0.17 -0.32 7 17 -0.03 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.01 ------------------- - 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 17 and mass 34.96885 Atom 5 has atomic number 9 and mass 18.99840 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 -- 1400.603285 1400.603285 1562.134127 X 0.464107 0.885779 0.000000 Y 0.885779 -0.464107 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06184 0.06184 0.05545 Rotational constants (GHZ): 1.28855 1.28855 1.15530 Zero-point vibrational energy 37883.8 (Joules/Mol) 9.05446 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.62 268.62 321.78 356.82 434.21 (Kelvin) 434.21 510.93 510.94 511.21 657.20 657.21 765.11 1126.07 1126.12 1163.72 Zero-point correction= 0.014429 (Hartree/Particle) Thermal correction to Energy= 0.022303 Thermal correction to Enthalpy= 0.023247 Thermal correction to Gibbs Free Energy= -0.017724 Sum of electronic and zero-point Energies= -2078.116903 Sum of electronic and thermal Energies= -2078.109029 Sum of electronic and thermal Enthalpies= -2078.108085 Sum of electronic and thermal Free Energies= -2078.149056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.995 27.151 86.231 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.691 Rotational 0.889 2.981 27.323 Vibrational 12.218 21.189 17.216 Vibration 1 0.632 1.858 2.260 Vibration 2 0.632 1.858 2.260 Vibration 3 0.649 1.805 1.929 Vibration 4 0.662 1.766 1.745 Vibration 5 0.694 1.670 1.407 Vibration 6 0.694 1.670 1.407 Vibration 7 0.731 1.565 1.143 Vibration 8 0.731 1.565 1.143 Vibration 9 0.731 1.564 1.143 Vibration 10 0.815 1.346 0.776 Vibration 11 0.815 1.346 0.776 Vibration 12 0.887 1.180 0.583 Q Log10(Q) Ln(Q) Total Bot 0.142072D+09 8.152509 18.771846 Total V=0 0.615834D+15 14.789464 34.053999 Vib (Bot) 0.641026D-05 -5.193125 -11.957611 Vib (Bot) 1 0.107327D+01 0.030707 0.070706 Vib (Bot) 2 0.107326D+01 0.030706 0.070703 Vib (Bot) 3 0.883091D+00 -0.053995 -0.124327 Vib (Bot) 4 0.787720D+00 -0.103628 -0.238613 Vib (Bot) 5 0.629531D+00 -0.200983 -0.462781 Vib (Bot) 6 0.629528D+00 -0.200985 -0.462785 Vib (Bot) 7 0.517817D+00 -0.285824 -0.658134 Vib (Bot) 8 0.517804D+00 -0.285834 -0.658158 Vib (Bot) 9 0.517472D+00 -0.286113 -0.658800 Vib (Bot) 10 0.373358D+00 -0.427875 -0.985218 Vib (Bot) 11 0.373351D+00 -0.427883 -0.985238 Vib (Bot) 12 0.300244D+00 -0.522525 -1.203158 Vib (V=0) 0.277863D+02 1.443830 3.324542 Vib (V=0) 1 0.168402D+01 0.226347 0.521182 Vib (V=0) 2 0.168402D+01 0.226346 0.521181 Vib (V=0) 3 0.151481D+01 0.180360 0.415293 Vib (V=0) 4 0.143301D+01 0.156248 0.359775 Vib (V=0) 5 0.130393D+01 0.115255 0.265385 Vib (V=0) 6 0.130393D+01 0.115255 0.265384 Vib (V=0) 7 0.121982D+01 0.086294 0.198700 Vib (V=0) 8 0.121981D+01 0.086291 0.198692 Vib (V=0) 9 0.121957D+01 0.086206 0.198496 Vib (V=0) 10 0.112402D+01 0.050773 0.116908 Vib (V=0) 11 0.112401D+01 0.050771 0.116904 Vib (V=0) 12 0.108322D+01 0.034717 0.079939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.106105D+09 8.025734 18.479936 Rotational 0.208881D+06 5.319899 12.249521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027355 -0.000027355 -0.000027355 2 17 0.000003228 -0.000003228 0.000012385 3 9 -0.000021936 -0.000000255 -0.000000255 4 17 0.000003228 0.000012385 -0.000003228 5 9 0.000000255 -0.000000255 0.000021936 6 9 0.000000255 0.000021936 -0.000000255 7 17 -0.000012385 -0.000003228 -0.000003228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027355 RMS 0.000014162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021928 RMS 0.000008074 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 --- 0.07413 0.07759 0.08637 0.09089 0.10308 Eigenvalues --- 0.11402 0.13847 0.15734 0.16262 0.18987 Eigenvalues --- 0.21746 0.25821 0.28361 0.29457 0.33647 Angle between quadratic step and forces= 31.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.67D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06957 0.00001 0.00000 0.00013 0.00013 4.06969 R2 3.05944 -0.00002 0.00000 -0.00008 -0.00008 3.05935 R3 4.06957 0.00001 0.00000 0.00013 0.00013 4.06969 R4 3.05944 -0.00002 0.00000 -0.00008 -0.00008 3.05935 R5 3.05944 -0.00002 0.00000 -0.00008 -0.00008 3.05935 R6 4.06957 0.00001 0.00000 0.00013 0.00013 4.06969 A1 1.55674 0.00000 0.00000 -0.00001 -0.00001 1.55673 A2 1.61899 0.00000 0.00000 0.00001 0.00001 1.61899 A3 1.55674 0.00000 0.00000 -0.00001 -0.00001 1.55673 A4 1.61899 0.00001 0.00000 0.00001 0.00001 1.61899 A5 1.55674 0.00000 0.00000 -0.00001 -0.00001 1.55673 A6 1.54948 0.00000 0.00000 0.00002 0.00002 1.54950 A7 1.54948 0.00000 0.00000 0.00002 0.00002 1.54950 A8 1.55674 0.00000 0.00000 -0.00001 -0.00001 1.55673 A9 1.61899 0.00001 0.00000 0.00001 0.00001 1.61899 A10 1.54948 0.00000 0.00000 0.00002 0.00002 1.54950 A11 1.55674 0.00000 0.00000 -0.00001 -0.00001 1.55673 A12 1.55674 0.00000 0.00000 -0.00001 -0.00001 1.55673 A13 3.10622 0.00000 0.00000 0.00000 0.00000 3.10622 A14 3.17572 0.00000 0.00000 0.00000 0.00000 3.17572 A15 3.17572 0.00000 0.00000 0.00000 0.00000 3.17572 A16 3.10696 0.00000 0.00000 0.00000 0.00000 3.10696 A17 3.17747 0.00000 0.00000 0.00000 0.00000 3.17747 A18 3.17747 0.00000 0.00000 0.00000 0.00000 3.17747 D1 1.55604 0.00000 0.00000 -0.00001 -0.00001 1.55603 D2 -1.55703 0.00000 0.00000 0.00001 0.00001 -1.55702 D3 1.62143 0.00000 0.00000 0.00001 0.00001 1.62144 D4 -1.55604 0.00000 0.00000 0.00001 0.00001 -1.55603 D5 -1.55703 0.00000 0.00000 0.00001 0.00001 -1.55702 D6 -1.54992 0.00000 0.00000 -0.00002 -0.00002 -1.54994 D7 1.55604 0.00000 0.00000 -0.00001 -0.00001 1.55603 D8 1.54967 0.00000 0.00000 0.00002 0.00002 1.54969 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.231003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1535 -DE/DX = 0.0 ! ! R2 R(1,3) 1.619 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1535 -DE/DX = 0.0 ! ! R4 R(1,5) 1.619 -DE/DX = 0.0 ! ! R5 R(1,6) 1.619 -DE/DX = 0.0 ! ! R6 R(1,7) 2.1535 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.1946 -DE/DX = 0.0 ! ! A2 A(2,1,4) 92.7611 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.1946 -DE/DX = 0.0 ! ! A4 A(2,1,7) 92.7611 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.1946 -DE/DX = 0.0 ! ! A6 A(3,1,5) 88.7786 -DE/DX = 0.0 ! ! A7 A(3,1,6) 88.7786 -DE/DX = 0.0 ! ! A8 A(4,1,5) 89.1946 -DE/DX = 0.0 ! ! A9 A(4,1,7) 92.7611 -DE/DX = 0.0 ! ! A10 A(5,1,6) 88.7786 -DE/DX = 0.0 ! ! A11 A(5,1,7) 89.1946 -DE/DX = 0.0 ! ! A12 A(6,1,7) 89.1946 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 177.9732 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 181.9556 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 181.9556 -DE/DX = 0.0 ! ! A16 L(2,1,5,3,-2) 178.0156 -DE/DX = 0.0 ! ! A17 L(3,1,7,2,-2) 182.0556 -DE/DX = 0.0 ! ! A18 L(4,1,6,2,-2) 182.0556 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 89.1547 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.2115 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) 92.9009 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -89.1547 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) -89.2115 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.8041 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 89.1547 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:41:30 2019.