Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350797/Gau-15109.inp" -scrdir="/scratch/webmo-13362/350797/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15110. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=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=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------- Trifluoroacetate ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 F 1 B6 2 A5 3 D4 0 Variables: B1 1.55082 B2 1.28552 B3 1.29534 B4 1.37528 B5 1.36214 B6 1.36877 A1 111.97758 A2 114.90349 A3 109.88185 A4 114.19058 A5 112.67451 D1 177.23845 D2 -79.4196 D3 160.94579 D4 38.98885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,5) 1.3753 estimate D2E/DX2 ! ! R3 R(1,6) 1.3621 estimate D2E/DX2 ! ! R4 R(1,7) 1.3688 estimate D2E/DX2 ! ! R5 R(2,3) 1.2855 estimate D2E/DX2 ! ! R6 R(2,4) 1.2953 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.8819 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.1906 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.6745 estimate D2E/DX2 ! ! A4 A(5,1,6) 106.5473 estimate D2E/DX2 ! ! A5 A(5,1,7) 106.3627 estimate D2E/DX2 ! ! A6 A(6,1,7) 106.7097 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.9776 estimate D2E/DX2 ! ! A8 A(1,2,4) 114.9035 estimate D2E/DX2 ! ! A9 A(3,2,4) 133.0423 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -79.4196 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 97.8188 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 160.9458 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -21.8158 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 38.9889 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -143.7727 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.550825 3 8 0 1.192103 0.000000 2.031923 4 8 0 -1.173531 0.056606 2.096280 5 9 0 0.237470 1.271317 -0.467707 6 9 0 -1.174446 -0.405638 -0.558167 7 9 0 0.981675 -0.794629 -0.527656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550825 0.000000 3 O 2.355806 1.285521 0.000000 4 O 2.403075 1.295338 2.367186 0.000000 5 F 1.375278 2.397313 2.962384 3.168671 0.000000 6 F 1.362137 2.447798 3.531808 2.694394 2.194053 7 F 1.368774 2.432119 2.688338 3.500651 2.196717 6 7 6 F 0.000000 7 F 2.191142 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515536 0.015594 -0.012048 2 6 0 -1.034992 -0.002671 -0.036274 3 8 0 -1.502423 -1.199996 -0.014233 4 8 0 -1.594607 1.165393 -0.017308 5 9 0 0.965634 -0.184992 1.271916 6 9 0 1.066675 1.186193 -0.437911 7 9 0 1.066911 -0.979058 -0.773754 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7124771 2.5336105 2.0708553 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.7691706875 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515536 0.015594 -0.012048 2 C 2 1.9255 1.100 -1.034992 -0.002671 -0.036274 3 O 3 1.7500 1.100 -1.502423 -1.199996 -0.014233 4 O 4 1.7500 1.100 -1.594607 1.165393 -0.017308 5 F 5 1.6820 1.100 0.965634 -0.184992 1.271916 6 F 6 1.6820 1.100 1.066675 1.186193 -0.437911 7 F 7 1.6820 1.100 1.066911 -0.979058 -0.773754 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 2.10D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19553795. 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. Inv3: Mode=1 IEnd= 2916588. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 671. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 421 170. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-12 for 980 979. Error on total polarization charges = 0.00181 SCF Done: E(RHF) = -523.905782935 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0035 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4266831543D-01 E2= -0.1597160387D+00 alpha-beta T2 = 0.2144488854D+00 E2= -0.8101585817D+00 beta-beta T2 = 0.4266831543D-01 E2= -0.1597160387D+00 ANorm= 0.1140081364D+01 E2 = -0.1129590659D+01 EUMP2 = -0.52503537359436D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19127193. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.44D-03 Max=1.90D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.70D-03 Max=3.94D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.47D-04 Max=1.58D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=3.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.68D-05 Max=1.51D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.55D-05 Max=2.81D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.67D-06 Max=9.92D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.67D-06 Max=1.93D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.42D-07 Max=2.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.85D-07 Max=4.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.63D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.74D-08 Max=2.02D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.08D-09 Max=3.92D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.35D-09 Max=1.60D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.03D-10 Max=3.20D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=5.20D-11 Max=4.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -26.32883 -26.32800 -26.32707 -20.50654 -20.50602 Alpha occ. eigenvalues -- -11.49364 -11.36033 -1.69658 -1.60868 -1.60671 Alpha occ. eigenvalues -- -1.34771 -1.25838 -0.97522 -0.83539 -0.79247 Alpha occ. eigenvalues -- -0.79126 -0.69015 -0.68691 -0.68238 -0.64124 Alpha occ. eigenvalues -- -0.64060 -0.62884 -0.59855 -0.58565 -0.53462 Alpha occ. eigenvalues -- -0.41518 -0.40801 -0.38813 Alpha virt. eigenvalues -- 0.19388 0.37088 0.43574 0.43835 0.44022 Alpha virt. eigenvalues -- 0.52157 0.65855 0.69817 0.74703 0.79483 Alpha virt. eigenvalues -- 0.81275 0.84720 0.91270 0.92219 1.08317 Alpha virt. eigenvalues -- 1.13171 1.16722 1.24896 1.28472 1.33325 Alpha virt. eigenvalues -- 1.33861 1.35849 1.39911 1.42928 1.45856 Alpha virt. eigenvalues -- 1.60404 1.63562 1.63699 1.66603 1.67510 Alpha virt. eigenvalues -- 1.68208 1.69398 1.71238 1.71984 1.91090 Alpha virt. eigenvalues -- 1.92766 1.95308 1.98866 2.01509 2.04987 Alpha virt. eigenvalues -- 2.13090 2.14564 2.15050 2.16122 2.17129 Alpha virt. eigenvalues -- 2.20401 2.23850 2.27538 2.28389 2.34446 Alpha virt. eigenvalues -- 2.36561 2.37544 2.38633 2.42229 2.54380 Alpha virt. eigenvalues -- 2.55833 2.60553 2.65127 2.79389 2.93703 Alpha virt. eigenvalues -- 3.03010 3.03791 3.07746 3.18390 3.23365 Alpha virt. eigenvalues -- 3.32650 3.36493 3.38853 3.47254 3.49072 Alpha virt. eigenvalues -- 4.22708 4.55013 4.64268 4.77638 4.90482 Alpha virt. eigenvalues -- 5.05839 5.66786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.017540 0.337495 -0.087078 -0.083078 0.245081 0.254780 2 C 0.337495 4.130185 0.461598 0.467581 -0.022640 -0.025195 3 O -0.087078 0.461598 8.453198 -0.060815 0.000896 0.000919 4 O -0.083078 0.467581 -0.060815 8.452760 0.000586 0.001589 5 F 0.245081 -0.022640 0.000896 0.000586 9.239237 -0.029679 6 F 0.254780 -0.025195 0.000919 0.001589 -0.029679 9.218869 7 F 0.250923 -0.025177 0.001497 0.000815 -0.029456 -0.030388 7 1 C 0.250923 2 C -0.025177 3 O 0.001497 4 O 0.000815 5 F -0.029456 6 F -0.030388 7 F 9.227702 Mulliken charges: 1 1 C 1.064338 2 C 0.676152 3 O -0.770215 4 O -0.779438 5 F -0.404024 6 F -0.390897 7 F -0.395916 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.064338 2 C 0.676152 3 O -0.770215 4 O -0.779438 5 F -0.404024 6 F -0.390897 7 F -0.395916 Electronic spatial extent (au): = 606.5220 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7752 Y= 0.1251 Z= -0.1249 Tot= 5.7780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2759 YY= -48.4014 ZZ= -38.0027 XY= 0.2336 XZ= -0.0270 YZ= 0.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0493 YY= -2.1747 ZZ= 8.2240 XY= 0.2336 XZ= -0.0270 YZ= 0.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.0195 YYY= -0.2033 ZZZ= -1.4400 XYY= 18.6590 XXY= -0.8898 XXZ= 0.4645 XZZ= 3.3476 YZZ= 0.7679 YYZ= 1.7450 XYZ= -0.0663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.3863 YYYY= -209.6704 ZZZZ= -95.3328 XXXY= 2.4234 XXXZ= -0.3550 YYYX= -0.5081 YYYZ= 0.0597 ZZZX= -1.6445 ZZZY= 0.0053 XXYY= -112.7611 XXZZ= -72.6386 YYZZ= -48.9136 XXYZ= 0.0044 YYXZ= 0.6705 ZZXY= 0.6943 N-N= 3.187691706875D+02 E-N=-1.895306596347D+03 KE= 5.220900220915D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100029 0.001821421 -0.002748207 2 6 -0.007065624 0.001056949 0.023503942 3 8 -0.038724877 0.000430500 -0.008634731 4 8 0.047703843 -0.002265216 -0.018395353 5 9 -0.001644387 -0.008390116 0.001520083 6 9 0.006577338 0.001907908 0.002146563 7 9 -0.007946322 0.005438554 0.002607703 ------------------------------------------------------------------- Cartesian Forces: Max 0.047703843 RMS 0.015485066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051065063 RMS 0.014661815 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00247 0.09930 0.10740 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27581 Eigenvalues --- 0.49976 0.51213 0.52518 0.68505 0.71380 RFO step: Lambda=-6.94027914D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02798389 RMS(Int)= 0.00042250 Iteration 2 RMS(Cart)= 0.00044582 RMS(Int)= 0.00001932 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93063 -0.00353 0.00000 -0.01247 -0.01247 2.91816 R2 2.59890 -0.00857 0.00000 -0.01691 -0.01691 2.58199 R3 2.57407 -0.00711 0.00000 -0.01337 -0.01337 2.56070 R4 2.58661 -0.00986 0.00000 -0.01899 -0.01899 2.56762 R5 2.42928 -0.03914 0.00000 -0.05430 -0.05430 2.37498 R6 2.44783 -0.05107 0.00000 -0.07379 -0.07379 2.37404 A1 1.91780 0.00240 0.00000 0.01123 0.01119 1.92899 A2 1.99300 0.00033 0.00000 -0.00016 -0.00016 1.99284 A3 1.96654 0.00152 0.00000 0.00547 0.00545 1.97199 A4 1.85960 -0.00139 0.00000 -0.00472 -0.00473 1.85487 A5 1.85638 -0.00136 0.00000 -0.00250 -0.00256 1.85382 A6 1.86244 -0.00187 0.00000 -0.01045 -0.01044 1.85199 A7 1.95438 0.00770 0.00000 0.02982 0.02981 1.98418 A8 2.00544 0.00036 0.00000 0.00123 0.00122 2.00666 A9 2.32203 -0.00805 0.00000 -0.03151 -0.03152 2.29051 D1 -1.38613 -0.00004 0.00000 0.01850 0.01848 -1.36766 D2 1.70726 -0.00013 0.00000 0.00909 0.00907 1.71633 D3 2.80903 -0.00022 0.00000 0.01656 0.01655 2.82559 D4 -0.38076 -0.00031 0.00000 0.00715 0.00715 -0.37361 D5 0.68048 0.00083 0.00000 0.02637 0.02639 0.70688 D6 -2.50931 0.00074 0.00000 0.01697 0.01699 -2.49232 Item Value Threshold Converged? Maximum Force 0.051065 0.000450 NO RMS Force 0.014662 0.000300 NO Maximum Displacement 0.077934 0.001800 NO RMS Displacement 0.027917 0.001200 NO Predicted change in Energy=-3.516340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001177 0.002721 0.003134 2 6 0 0.004391 -0.002706 1.547347 3 8 0 1.156234 0.012546 2.049875 4 8 0 -1.132290 0.044167 2.080279 5 9 0 0.239774 1.261379 -0.471958 6 9 0 -1.169120 -0.396829 -0.550903 7 9 0 0.963106 -0.793622 -0.532275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544226 0.000000 3 O 2.350192 1.256785 0.000000 4 O 2.366642 1.256287 2.288944 0.000000 5 F 1.366331 2.393931 2.959582 3.142941 0.000000 6 F 1.355062 2.436209 3.512678 2.668136 2.177354 7 F 1.358725 2.422706 2.711956 3.452247 2.179421 6 7 6 F 0.000000 7 F 2.168912 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512485 0.007594 -0.009975 2 6 0 -1.031499 0.006157 -0.037274 3 8 0 -1.535791 -1.144776 -0.013772 4 8 0 -1.563464 1.144001 -0.013154 5 9 0 0.969357 -0.214717 1.258373 6 9 0 1.073753 1.171778 -0.417217 7 9 0 1.057792 -0.965540 -0.785721 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8369770 2.5419440 2.1036267 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9214103174 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.512485 0.007594 -0.009975 2 C 2 1.9255 1.100 -1.031499 0.006157 -0.037274 3 O 3 1.7500 1.100 -1.535791 -1.144776 -0.013772 4 O 4 1.7500 1.100 -1.563464 1.144001 -0.013154 5 F 5 1.6820 1.100 0.969357 -0.214717 1.258373 6 F 6 1.6820 1.100 1.073753 1.171778 -0.417217 7 F 7 1.6820 1.100 1.057792 -0.965540 -0.785721 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 2.00D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.005929 -0.000811 0.006327 Ang= -1.00 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19547743. 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. Inv3: Mode=1 IEnd= 2898867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 918 801. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 960 950. Error on total polarization charges = 0.00181 SCF Done: E(RHF) = -523.917899784 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4169487625D-01 E2= -0.1585966802D+00 alpha-beta T2 = 0.2093274824D+00 E2= -0.8037566550D+00 beta-beta T2 = 0.4169487625D-01 E2= -0.1585966802D+00 ANorm= 0.1136977236D+01 E2 = -0.1120950015D+01 EUMP2 = -0.52503884979929D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19114710. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.07D-06 Max=6.65D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.49D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.04D-07 Max=7.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-07 Max=4.38D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.43D-08 Max=1.27D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-08 Max=1.93D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.10D-09 Max=3.01D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.20D-10 Max=1.11D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.19D-10 Max=3.11D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=4.13D-11 Max=3.84D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069120 0.000357253 -0.004300735 2 6 -0.001003868 0.001900444 0.004440777 3 8 0.001119142 -0.000739579 -0.001143020 4 8 -0.000625427 -0.000811956 -0.000952865 5 9 -0.000022255 -0.000219118 0.000789898 6 9 -0.001530086 -0.000121946 0.000571250 7 9 0.000993375 -0.000365098 0.000594696 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440777 RMS 0.001603565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342502 RMS 0.001076906 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.48D-03 DEPred=-3.52D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4579D-01 Trust test= 9.89D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00253 0.09923 0.10568 0.24881 Eigenvalues --- 0.25000 0.25000 0.25000 0.25940 0.27899 Eigenvalues --- 0.49833 0.51353 0.52733 0.67934 0.71544 RFO step: Lambda=-5.56327051D-04 EMin= 2.30382959D-03 Quartic linear search produced a step of -0.03158. Iteration 1 RMS(Cart)= 0.06354214 RMS(Int)= 0.01035542 Iteration 2 RMS(Cart)= 0.00814168 RMS(Int)= 0.00721968 Iteration 3 RMS(Cart)= 0.00005693 RMS(Int)= 0.00721952 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00721952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91816 0.00234 0.00039 0.00668 0.00707 2.92524 R2 2.58199 -0.00049 0.00053 -0.00296 -0.00243 2.57957 R3 2.56070 0.00113 0.00042 0.00049 0.00091 2.56160 R4 2.56762 0.00068 0.00060 -0.00097 -0.00037 2.56724 R5 2.37498 0.00057 0.00171 -0.00565 -0.00394 2.37104 R6 2.37404 0.00013 0.00233 -0.00855 -0.00622 2.36782 A1 1.92899 -0.00067 -0.00035 -0.00176 -0.00212 1.92687 A2 1.99284 -0.00146 0.00001 -0.00553 -0.00553 1.98731 A3 1.97199 -0.00101 -0.00017 -0.00281 -0.00299 1.96900 A4 1.85487 0.00097 0.00015 0.00241 0.00255 1.85742 A5 1.85382 0.00083 0.00008 0.00268 0.00276 1.85658 A6 1.85199 0.00166 0.00033 0.00605 0.00637 1.85836 A7 1.98418 -0.00149 -0.00094 0.00469 -0.01485 1.96934 A8 2.00666 -0.00053 -0.00004 0.00484 -0.01378 1.99288 A9 2.29051 0.00208 0.00100 0.01093 -0.00764 2.28287 D1 -1.36766 -0.00055 -0.00058 -0.14089 -0.13961 -1.50727 D2 1.71633 0.00049 -0.00029 0.18061 0.17846 1.89480 D3 2.82559 -0.00032 -0.00052 -0.13893 -0.13759 2.68800 D4 -0.37361 0.00072 -0.00023 0.18258 0.18049 -0.19312 D5 0.70688 -0.00063 -0.00083 -0.14056 -0.13953 0.56735 D6 -2.49232 0.00042 -0.00054 0.18095 0.17854 -2.31377 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.182388 0.001800 NO RMS Displacement 0.063675 0.001200 NO Predicted change in Energy=-2.901537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001875 0.027745 0.003703 2 6 0 0.004300 0.093809 1.550260 3 8 0 1.151542 -0.036248 2.041378 4 8 0 -1.128336 -0.031800 2.071178 5 9 0 0.248281 1.261598 -0.525681 6 9 0 -1.174638 -0.388379 -0.525592 7 9 0 0.960248 -0.799069 -0.489748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547969 0.000000 3 O 2.340502 1.254702 0.000000 4 O 2.356984 1.252995 2.280078 0.000000 5 F 1.365047 2.394324 3.014976 3.211172 0.000000 6 F 1.355543 2.435480 3.482018 2.621547 2.178789 7 F 1.358526 2.423365 2.650488 3.392525 2.180489 6 7 6 F 0.000000 7 F 2.174325 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511996 0.007279 -0.000235 2 6 0 -1.032494 0.006347 0.103486 3 8 0 -1.527623 -1.140654 -0.012761 4 8 0 -1.555342 1.139254 -0.011182 5 9 0 1.071068 -0.237684 1.220743 6 9 0 1.032010 1.182667 -0.430983 7 9 0 0.984333 -0.952822 -0.837312 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8356181 2.5575538 2.1165450 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.4415942688 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.511996 0.007279 -0.000235 2 C 2 1.9255 1.100 -1.032494 0.006347 0.103486 3 O 3 1.7500 1.100 -1.527623 -1.140654 -0.012761 4 O 4 1.7500 1.100 -1.555342 1.139254 -0.011182 5 F 5 1.6820 1.100 1.071068 -0.237684 1.220743 6 F 6 1.6820 1.100 1.032010 1.182667 -0.430983 7 F 7 1.6820 1.100 0.984333 -0.952822 -0.837312 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.97D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.006158 -0.018995 -0.000134 Ang= -2.29 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19530839. 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. Inv3: Mode=1 IEnd= 2851875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 281. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 719 84. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 8.93D-13 for 972 971. Error on total polarization charges = 0.00181 SCF Done: E(RHF) = -523.912418788 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0028 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 **** Warning!!: The largest alpha MO coefficient is 0.10111384D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4168682876D-01 E2= -0.1586211720D+00 alpha-beta T2 = 0.2094579261D+00 E2= -0.8038502740D+00 beta-beta T2 = 0.4168682876D-01 E2= -0.1586211720D+00 ANorm= 0.1137027521D+01 E2 = -0.1121092618D+01 EUMP2 = -0.52503351140587D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19081161. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.06D-03 Max=1.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.50D-03 Max=3.52D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.39D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.90D-04 Max=2.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.22D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.11D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.29D-06 Max=1.42D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-06 Max=3.34D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.40D-07 Max=9.38D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.35D-07 Max=3.99D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.37D-08 Max=9.22D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.43D-08 Max=1.46D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-09 Max=3.69D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.15D-10 Max=7.95D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.73D-10 Max=2.99D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.75D-11 Max=1.22D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.32D-11 Max=3.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230127 0.011677584 -0.002054497 2 6 0.000128105 -0.045011740 -0.003618853 3 8 0.006827790 0.016197823 0.003931956 4 8 -0.007182911 0.015157876 0.004872779 5 9 0.001005675 0.002160793 -0.003913359 6 9 0.000603955 -0.000262937 -0.000200758 7 9 -0.001612741 0.000080601 0.000982733 ------------------------------------------------------------------- Cartesian Forces: Max 0.045011740 RMS 0.011617719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013440371 RMS 0.007140470 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.34D-03 DEPred=-2.90D-04 R=-1.84D+01 Trust test=-1.84D+01 RLast= 3.94D-01 DXMaxT set to 1.73D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95037. Iteration 1 RMS(Cart)= 0.06084871 RMS(Int)= 0.00674310 Iteration 2 RMS(Cart)= 0.00727600 RMS(Int)= 0.00033741 Iteration 3 RMS(Cart)= 0.00003788 RMS(Int)= 0.00033586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92524 0.00460 -0.00672 0.00000 -0.00672 2.91851 R2 2.57957 0.00365 0.00231 0.00000 0.00231 2.58187 R3 2.56160 -0.00036 -0.00086 0.00000 -0.00086 2.56074 R4 2.56724 -0.00154 0.00036 0.00000 0.00036 2.56760 R5 2.37104 0.00610 0.00374 0.00000 0.00374 2.37478 R6 2.36782 0.00700 0.00591 0.00000 0.00591 2.37373 A1 1.92687 0.00539 0.00201 0.00000 0.00201 1.92889 A2 1.98731 -0.00016 0.00526 0.00000 0.00526 1.99256 A3 1.96900 -0.00204 0.00284 0.00000 0.00284 1.97184 A4 1.85742 -0.00161 -0.00243 0.00000 -0.00242 1.85500 A5 1.85658 -0.00129 -0.00262 0.00000 -0.00262 1.85396 A6 1.85836 -0.00054 -0.00606 0.00000 -0.00606 1.85231 A7 1.96934 0.00406 0.01411 0.00000 0.01500 1.98434 A8 1.99288 0.00509 0.01309 0.00000 0.01398 2.00686 A9 2.28287 -0.00185 0.00726 0.00000 0.00815 2.29102 D1 -1.50727 0.01272 0.13268 0.00000 0.13269 -1.37457 D2 1.89480 -0.01118 -0.16961 0.00000 -0.16962 1.72518 D3 2.68800 0.01102 0.13076 0.00000 0.13077 2.81877 D4 -0.19312 -0.01288 -0.17153 0.00000 -0.17154 -0.36466 D5 0.56735 0.01344 0.13261 0.00000 0.13262 0.69997 D6 -2.31377 -0.01046 -0.16968 0.00000 -0.16970 -2.48347 Item Value Threshold Converged? Maximum Force 0.013440 0.000450 NO RMS Force 0.007140 0.000300 NO Maximum Displacement 0.173378 0.001800 NO RMS Displacement 0.060573 0.001200 NO Predicted change in Energy=-1.592448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001225 0.003959 0.002956 2 6 0 0.004439 0.002062 1.547362 3 8 0 1.156203 0.010152 2.049978 4 8 0 -1.132361 0.040428 2.080337 5 9 0 0.240204 1.261444 -0.474857 6 9 0 -1.169399 -0.396439 -0.549837 7 9 0 0.962961 -0.793949 -0.530441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544411 0.000000 3 O 2.350386 1.256681 0.000000 4 O 2.366825 1.256124 2.288965 0.000000 5 F 1.366268 2.393951 2.963035 3.147036 0.000000 6 F 1.355086 2.436174 3.511805 2.666466 2.177425 7 F 1.358715 2.422739 2.709702 3.450032 2.179475 6 7 6 F 0.000000 7 F 2.169181 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512631 0.007577 -0.009480 2 6 0 -1.031639 0.006173 -0.030344 3 8 0 -1.535864 -1.144796 -0.013737 4 8 0 -1.563515 1.144002 -0.013057 5 9 0 0.974629 -0.215876 1.256741 6 9 0 1.071878 1.172329 -0.417956 7 9 0 1.054502 -0.964913 -0.788418 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8363824 2.5418643 2.1035440 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9190767751 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.512631 0.007577 -0.009480 2 C 2 1.9255 1.100 -1.031639 0.006173 -0.030344 3 O 3 1.7500 1.100 -1.535864 -1.144796 -0.013737 4 O 4 1.7500 1.100 -1.563515 1.144002 -0.013057 5 F 5 1.6820 1.100 0.974629 -0.215876 1.256741 6 F 6 1.6820 1.100 1.071878 1.172329 -0.417956 7 F 7 1.6820 1.100 1.054502 -0.964913 -0.788418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 2.00D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000309 -0.000932 -0.000010 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.005848 0.018061 0.000124 Ang= 2.18 deg. Keep R1 ints in memory in canonical form, NReq=19551983. 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. Inv3: Mode=1 IEnd= 2910675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 706. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 917 800. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 391. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-13 for 961 951. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917955972 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4169085021D-01 E2= -0.1585910931D+00 alpha-beta T2 = 0.2093036540D+00 E2= -0.8037248723D+00 beta-beta T2 = 0.4169085021D-01 E2= -0.1585910931D+00 ANorm= 0.1136963216D+01 E2 = -0.1120907059D+01 EUMP2 = -0.52503886303032D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19123137. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.06D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.03D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=2.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.02D-06 Max=6.78D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.02D-06 Max=1.22D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.84D-07 Max=6.98D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-07 Max=3.80D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.93D-08 Max=1.37D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-08 Max=1.77D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.07D-09 Max=3.33D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.13D-10 Max=8.73D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.14D-10 Max=3.12D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.90D-11 Max=3.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001040458 0.000910279 -0.004156837 2 6 -0.000978345 -0.000452406 0.004305372 3 8 0.001188987 0.000112037 -0.001079008 4 8 -0.000722022 0.000004961 -0.000854556 5 9 0.000026466 -0.000092482 0.000587635 6 9 -0.001425185 -0.000133007 0.000560050 7 9 0.000869642 -0.000349382 0.000637343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004305372 RMS 0.001491759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002371171 RMS 0.001012077 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.07148 0.10292 0.10570 0.23225 Eigenvalues --- 0.25000 0.25000 0.25233 0.25378 0.27196 Eigenvalues --- 0.49902 0.51373 0.52574 0.67723 0.71503 RFO step: Lambda=-8.99050759D-05 EMin= 2.26456250D-03 Quartic linear search produced a step of -0.01570. Iteration 1 RMS(Cart)= 0.01185444 RMS(Int)= 0.00007718 Iteration 2 RMS(Cart)= 0.00007859 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91851 0.00237 -0.00001 0.00935 0.00935 2.92786 R2 2.58187 -0.00029 0.00000 -0.00100 -0.00100 2.58087 R3 2.56074 0.00105 0.00000 0.00204 0.00203 2.56278 R4 2.56760 0.00057 0.00000 0.00097 0.00097 2.56857 R5 2.37478 0.00067 0.00000 0.00013 0.00014 2.37492 R6 2.37373 0.00029 0.00000 -0.00078 -0.00077 2.37296 A1 1.92889 -0.00039 0.00000 -0.00217 -0.00218 1.92671 A2 1.99256 -0.00143 0.00000 -0.00631 -0.00631 1.98625 A3 1.97184 -0.00109 0.00000 -0.00439 -0.00440 1.96744 A4 1.85500 0.00088 0.00000 0.00333 0.00332 1.85832 A5 1.85396 0.00076 0.00000 0.00324 0.00323 1.85719 A6 1.85231 0.00158 0.00000 0.00762 0.00760 1.85991 A7 1.98434 -0.00150 0.00000 -0.00612 -0.00612 1.97822 A8 2.00686 -0.00053 0.00000 -0.00230 -0.00231 2.00456 A9 2.29102 0.00201 -0.00001 0.00840 0.00839 2.29941 D1 -1.37457 0.00008 0.00011 0.02057 0.02068 -1.35389 D2 1.72518 -0.00006 -0.00014 0.02035 0.02021 1.74539 D3 2.81877 0.00021 0.00011 0.02218 0.02229 2.84106 D4 -0.36466 0.00007 -0.00014 0.02196 0.02182 -0.34284 D5 0.69997 0.00005 0.00011 0.02029 0.02039 0.72036 D6 -2.48347 -0.00009 -0.00014 0.02007 0.01993 -2.46354 Item Value Threshold Converged? Maximum Force 0.002371 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.029555 0.001800 NO RMS Displacement 0.011866 0.001200 NO Predicted change in Energy=-4.510241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001805 0.004213 -0.000012 2 6 0 0.003616 0.001638 1.549343 3 8 0 1.157822 0.025299 2.046012 4 8 0 -1.134939 0.024788 2.078475 5 9 0 0.250157 1.260717 -0.474101 6 9 0 -1.175958 -0.387256 -0.546640 7 9 0 0.960770 -0.801742 -0.527579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549358 0.000000 3 O 2.350113 1.256754 0.000000 4 O 2.369117 1.255716 2.292991 0.000000 5 F 1.365738 2.395911 2.949759 3.156208 0.000000 6 F 1.356162 2.436346 3.512631 2.657573 2.180568 7 F 1.359230 2.423875 2.710387 3.444803 2.182102 6 7 6 F 0.000000 7 F 2.176641 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515736 0.007899 -0.009515 2 6 0 -1.033487 0.005909 -0.029907 3 8 0 -1.530258 -1.148359 -0.012141 4 8 0 -1.562984 1.144399 -0.012661 5 9 0 0.975375 -0.240599 1.252317 6 9 0 1.066691 1.185788 -0.394486 7 9 0 1.052650 -0.950875 -0.809503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8213703 2.5470968 2.1037422 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.7786519551 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515736 0.007899 -0.009515 2 C 2 1.9255 1.100 -1.033487 0.005909 -0.029907 3 O 3 1.7500 1.100 -1.530258 -1.148359 -0.012141 4 O 4 1.7500 1.100 -1.562984 1.144399 -0.012661 5 F 5 1.6820 1.100 0.975375 -0.240599 1.252317 6 F 6 1.6820 1.100 1.066691 1.185788 -0.394486 7 F 7 1.6820 1.100 1.052650 -0.950875 -0.809503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 2.00D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006741 -0.000417 -0.000742 Ang= -0.78 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19537145. 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. Inv3: Mode=1 IEnd= 2869452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 282. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 966 331. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-13 for 325 272. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917855702 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170335976D-01 E2= -0.1586021314D+00 alpha-beta T2 = 0.2093895498D+00 E2= -0.8038411446D+00 beta-beta T2 = 0.4170335976D-01 E2= -0.1586021314D+00 ANorm= 0.1137011992D+01 E2 = -0.1121045407D+01 EUMP2 = -0.52503890110937D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19093701. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.06D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.37D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.88D-04 Max=2.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.00D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=2.19D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.04D-06 Max=6.85D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.43D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.04D-07 Max=6.95D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-07 Max=3.95D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.07D-08 Max=1.38D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-08 Max=1.87D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.94D-09 Max=3.04D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.88D-10 Max=8.63D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.07D-10 Max=3.00D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.83D-11 Max=3.65D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173655 0.000546706 0.000333803 2 6 -0.000454460 -0.000118046 0.000319229 3 8 0.000294311 0.000046384 0.000196607 4 8 0.000005854 -0.000072384 0.000466058 5 9 -0.000027667 -0.000571950 -0.000383719 6 9 0.000506744 -0.000025335 -0.000616942 7 9 -0.000498437 0.000194625 -0.000315037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616942 RMS 0.000352643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981969 RMS 0.000517488 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.81D-05 DEPred=-4.51D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-02 DXNew= 2.9078D-01 1.6357D-01 Trust test= 8.44D-01 RLast= 5.45D-02 DXMaxT set to 1.73D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.06520 0.10382 0.10679 0.19927 Eigenvalues --- 0.24998 0.25002 0.25380 0.25906 0.39179 Eigenvalues --- 0.49741 0.51715 0.54414 0.68156 0.71835 RFO step: Lambda=-1.76154828D-05 EMin= 2.02834308D-03 Quartic linear search produced a step of -0.12004. Iteration 1 RMS(Cart)= 0.00896318 RMS(Int)= 0.00004071 Iteration 2 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92786 0.00098 -0.00112 0.00608 0.00496 2.93282 R2 2.58087 -0.00040 0.00012 -0.00103 -0.00091 2.57996 R3 2.56278 -0.00018 -0.00024 0.00034 0.00010 2.56287 R4 2.56857 -0.00035 -0.00012 -0.00029 -0.00041 2.56816 R5 2.37492 0.00036 -0.00002 0.00045 0.00044 2.37536 R6 2.37296 0.00018 0.00009 -0.00005 0.00004 2.37300 A1 1.92671 0.00074 0.00026 0.00233 0.00259 1.92930 A2 1.98625 0.00097 0.00076 0.00140 0.00215 1.98840 A3 1.96744 0.00038 0.00053 -0.00051 0.00002 1.96746 A4 1.85832 -0.00071 -0.00040 -0.00064 -0.00104 1.85728 A5 1.85719 -0.00062 -0.00039 -0.00119 -0.00158 1.85561 A6 1.85991 -0.00096 -0.00091 -0.00166 -0.00258 1.85734 A7 1.97822 -0.00027 0.00073 -0.00281 -0.00208 1.97614 A8 2.00456 0.00066 0.00028 0.00163 0.00190 2.00646 A9 2.29941 -0.00039 -0.00101 0.00138 0.00037 2.29978 D1 -1.35389 0.00013 -0.00248 0.01677 0.01429 -1.33960 D2 1.74539 0.00014 -0.00243 0.02099 0.01856 1.76395 D3 2.84106 -0.00014 -0.00268 0.01497 0.01229 2.85335 D4 -0.34284 -0.00012 -0.00262 0.01918 0.01656 -0.32628 D5 0.72036 0.00010 -0.00245 0.01652 0.01407 0.73443 D6 -2.46354 0.00012 -0.00239 0.02073 0.01834 -2.44520 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.023948 0.001800 NO RMS Displacement 0.008963 0.001200 NO Predicted change in Energy=-1.004395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001427 0.005349 -0.000292 2 6 0 0.002853 0.002879 1.551689 3 8 0 1.157944 0.035801 2.046354 4 8 0 -1.135058 0.012115 2.082684 5 9 0 0.257498 1.258571 -0.477565 6 9 0 -1.176812 -0.380703 -0.549870 7 9 0 0.955419 -0.806356 -0.527503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551984 0.000000 3 O 2.351004 1.256985 0.000000 4 O 2.372854 1.255740 2.293412 0.000000 5 F 1.365257 2.399891 2.945528 3.169817 0.000000 6 F 1.356214 2.440347 3.516381 2.662028 2.179379 7 F 1.359013 2.425960 2.715692 3.442828 2.180254 6 7 6 F 0.000000 7 F 2.174417 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515794 0.008688 -0.008745 2 6 0 -1.036076 0.006516 -0.027434 3 8 0 -1.530352 -1.149110 -0.012203 4 8 0 -1.567834 1.143995 -0.011407 5 9 0 0.980119 -0.260725 1.246542 6 9 0 1.068650 1.191318 -0.376242 7 9 0 1.052029 -0.936182 -0.825195 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8250894 2.5408635 2.0996277 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6484138758 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515794 0.008688 -0.008745 2 C 2 1.9255 1.100 -1.036076 0.006516 -0.027434 3 O 3 1.7500 1.100 -1.530352 -1.149110 -0.012203 4 O 4 1.7500 1.100 -1.567834 1.143995 -0.011407 5 F 5 1.6820 1.100 0.980119 -0.260725 1.246542 6 F 6 1.6820 1.100 1.068650 1.191318 -0.376242 7 F 7 1.6820 1.100 1.052029 -0.936182 -0.825195 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.99D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005549 -0.000539 -0.000239 Ang= -0.64 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19532929. 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. Inv3: Mode=1 IEnd= 2857728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 927 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-15 for 970 968. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917859353 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170744422D-01 E2= -0.1585987468D+00 alpha-beta T2 = 0.2094271375D+00 E2= -0.8038552122D+00 beta-beta T2 = 0.4170744422D-01 E2= -0.1585987468D+00 ANorm= 0.1137032113D+01 E2 = -0.1121052706D+01 EUMP2 = -0.52503891205858D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19085331. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.01D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=2.19D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.04D-06 Max=6.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.06D-06 Max=1.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.16D-07 Max=7.01D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.60D-07 Max=3.78D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.94D-08 Max=1.40D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.29D-08 Max=1.71D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.93D-09 Max=2.45D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.69D-10 Max=9.64D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.06D-10 Max=3.01D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.82D-11 Max=3.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038060 0.000427010 0.000459471 2 6 -0.000277706 -0.000444815 -0.000418175 3 8 -0.000098228 0.000192612 -0.000018657 4 8 0.000293658 0.000036067 0.000097997 5 9 -0.000002501 -0.000082299 -0.000031652 6 9 0.000063486 0.000034894 -0.000133938 7 9 0.000059352 -0.000163469 0.000044954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459471 RMS 0.000223843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358766 RMS 0.000173574 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.09D-05 DEPred=-1.00D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 2.9078D-01 1.1865D-01 Trust test= 1.09D+00 RLast= 3.95D-02 DXMaxT set to 1.73D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00115 0.07225 0.10205 0.10576 0.19970 Eigenvalues --- 0.24997 0.25174 0.25668 0.30523 0.39512 Eigenvalues --- 0.49488 0.52098 0.55085 0.69087 0.73352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.57315125D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28871 -0.28871 Iteration 1 RMS(Cart)= 0.02241590 RMS(Int)= 0.00025274 Iteration 2 RMS(Cart)= 0.00026186 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93282 -0.00034 0.00143 0.00185 0.00328 2.93611 R2 2.57996 -0.00007 -0.00026 -0.00079 -0.00105 2.57891 R3 2.56287 0.00000 0.00003 0.00042 0.00044 2.56332 R4 2.56816 0.00012 -0.00012 0.00037 0.00025 2.56841 R5 2.37536 -0.00008 0.00013 -0.00005 0.00007 2.37543 R6 2.37300 -0.00023 0.00001 -0.00068 -0.00067 2.37234 A1 1.92930 0.00014 0.00075 0.00128 0.00203 1.93133 A2 1.98840 0.00024 0.00062 0.00086 0.00148 1.98988 A3 1.96746 -0.00025 0.00000 -0.00228 -0.00227 1.96518 A4 1.85728 -0.00013 -0.00030 -0.00001 -0.00031 1.85697 A5 1.85561 0.00005 -0.00046 0.00032 -0.00014 1.85548 A6 1.85734 -0.00006 -0.00074 -0.00014 -0.00089 1.85645 A7 1.97614 -0.00018 -0.00060 -0.00289 -0.00349 1.97265 A8 2.00646 0.00036 0.00055 0.00209 0.00263 2.00909 A9 2.29978 -0.00019 0.00011 0.00088 0.00098 2.30076 D1 -1.33960 0.00018 0.00413 0.03654 0.04067 -1.29893 D2 1.76395 0.00000 0.00536 0.03843 0.04379 1.80774 D3 2.85335 0.00008 0.00355 0.03502 0.03857 2.89192 D4 -0.32628 -0.00010 0.00478 0.03691 0.04169 -0.28459 D5 0.73443 0.00017 0.00406 0.03632 0.04039 0.77482 D6 -2.44520 -0.00001 0.00530 0.03821 0.04351 -2.40169 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.059426 0.001800 NO RMS Displacement 0.022413 0.001200 NO Predicted change in Energy=-7.154104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000835 0.006674 -0.000654 2 6 0 0.001751 0.003692 1.553063 3 8 0 1.157224 0.065506 2.044156 4 8 0 -1.134445 -0.019332 2.086470 5 9 0 0.276220 1.254449 -0.479852 6 9 0 -1.181759 -0.363099 -0.552645 7 9 0 0.943446 -0.820234 -0.525041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553720 0.000000 3 O 2.349881 1.257025 0.000000 4 O 2.376052 1.255386 2.293629 0.000000 5 F 1.364701 2.402597 2.925810 3.193509 0.000000 6 F 1.356450 2.443202 3.521068 2.661831 2.178868 7 F 1.359145 2.425729 2.725988 3.432065 2.179804 6 7 6 F 0.000000 7 F 2.173990 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516041 0.009867 -0.007723 2 6 0 -1.037582 0.007779 -0.025011 3 8 0 -1.527863 -1.149609 -0.011303 4 8 0 -1.572088 1.143593 -0.010095 5 9 0 0.984125 -0.311965 1.233137 6 9 0 1.070004 1.206016 -0.327576 7 9 0 1.049077 -0.900467 -0.864717 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8259876 2.5382709 2.0978506 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5848702313 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.516041 0.009867 -0.007723 2 C 2 1.9255 1.100 -1.037582 0.007779 -0.025011 3 O 3 1.7500 1.100 -1.527863 -1.149609 -0.011303 4 O 4 1.7500 1.100 -1.572088 1.143593 -0.010095 5 F 5 1.6820 1.100 0.984125 -0.311965 1.233137 6 F 6 1.6820 1.100 1.070004 1.206016 -0.327576 7 F 7 1.6820 1.100 1.049077 -0.900467 -0.864717 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.97D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.013978 -0.000653 -0.000282 Ang= -1.60 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19562755. 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. Inv3: Mode=1 IEnd= 2940300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 523. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 921 803. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-11 for 950 936. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917895298 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170559004D-01 E2= -0.1585921492D+00 alpha-beta T2 = 0.2094294742D+00 E2= -0.8038443568D+00 beta-beta T2 = 0.4170559004D-01 E2= -0.1585921492D+00 ANorm= 0.1137031510D+01 E2 = -0.1121028655D+01 EUMP2 = -0.52503892395330D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19144348. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.01D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=2.19D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=6.92D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=1.81D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.44D-07 Max=7.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-07 Max=3.64D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.85D-08 Max=1.38D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.28D-08 Max=1.74D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-09 Max=2.40D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.21D-10 Max=8.21D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.03D-10 Max=2.90D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.81D-11 Max=3.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459245 0.000214970 0.000873371 2 6 -0.000099467 -0.000307211 -0.001340042 3 8 -0.000134341 0.000168076 0.000066840 4 8 0.000181943 -0.000004678 0.000229223 5 9 0.000079928 0.000110923 0.000053336 6 9 0.000117216 0.000114948 0.000002475 7 9 0.000313968 -0.000297030 0.000114798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340042 RMS 0.000396700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043663 RMS 0.000302842 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.19D-05 DEPred=-7.15D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.9078D-01 3.0544D-01 Trust test= 1.66D+00 RLast= 1.02D-01 DXMaxT set to 2.91D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00001 0.07188 0.10131 0.10985 0.20015 Eigenvalues --- 0.25001 0.25332 0.25741 0.32498 0.48172 Eigenvalues --- 0.50044 0.53956 0.68638 0.72498 3.22249 Eigenvalue 1 is 5.47D-06 Eigenvector: D2 D6 D4 D1 D5 1 0.43130 0.42731 0.41064 0.39911 0.39513 D3 A7 R1 A8 A3 1 0.37845 -0.03372 0.03017 0.02608 -0.02260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.87017852D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.39856 5.83424 -2.43568 Iteration 1 RMS(Cart)= 0.04582924 RMS(Int)= 0.00104997 Iteration 2 RMS(Cart)= 0.00109046 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93611 -0.00104 0.00094 0.01291 0.01385 2.94995 R2 2.57891 0.00009 0.00136 -0.00490 -0.00354 2.57537 R3 2.56332 -0.00012 -0.00127 0.00322 0.00195 2.56527 R4 2.56841 0.00035 -0.00184 0.00144 -0.00040 2.56801 R5 2.37543 -0.00007 0.00081 -0.00122 -0.00041 2.37502 R6 2.37234 -0.00008 0.00238 -0.00542 -0.00304 2.36930 A1 1.93133 -0.00008 -0.00059 0.00786 0.00725 1.93858 A2 1.98988 0.00018 0.00021 0.00262 0.00281 1.99269 A3 1.96518 -0.00046 0.00776 -0.01188 -0.00412 1.96106 A4 1.85697 0.00002 -0.00147 -0.00039 -0.00191 1.85507 A5 1.85548 0.00021 -0.00339 0.00335 -0.00003 1.85545 A6 1.85645 0.00017 -0.00326 -0.00121 -0.00447 1.85198 A7 1.97265 -0.00012 0.00681 -0.01621 -0.00942 1.96323 A8 2.00909 0.00043 -0.00433 0.00956 0.00522 2.01431 A9 2.30076 -0.00031 -0.00244 0.00675 0.00429 2.30506 D1 -1.29893 0.00019 -0.10339 0.18725 0.08388 -1.21505 D2 1.80774 0.00006 -0.10360 0.19014 0.08656 1.89430 D3 2.89192 0.00010 -0.10114 0.18021 0.07905 2.97098 D4 -0.28459 -0.00003 -0.10135 0.18310 0.08173 -0.20286 D5 0.77482 0.00009 -0.10298 0.18904 0.08606 0.86087 D6 -2.40169 -0.00003 -0.10319 0.19192 0.08873 -2.31296 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.120136 0.001800 NO RMS Displacement 0.045811 0.001200 NO Predicted change in Energy=-1.338919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000460 0.010282 -0.001967 2 6 0 -0.000866 0.003986 1.559068 3 8 0 1.153333 0.126206 2.041200 4 8 0 -1.130623 -0.082905 2.095781 5 9 0 0.313792 1.244840 -0.486721 6 9 0 -1.190056 -0.327033 -0.560221 7 9 0 0.917231 -0.847720 -0.521641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561049 0.000000 3 O 2.348848 1.256808 0.000000 4 O 2.385074 1.253778 2.294158 0.000000 5 F 1.362826 2.413293 2.889041 3.243233 0.000000 6 F 1.357481 2.452577 3.530480 2.667860 2.176636 7 F 1.358933 2.428509 2.751805 3.410212 2.178110 6 7 6 F 0.000000 7 F 2.171005 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516919 0.011253 -0.004864 2 6 0 -1.044047 0.010276 -0.020852 3 8 0 -1.524121 -1.151169 -0.009009 4 8 0 -1.582953 1.142233 -0.006205 5 9 0 0.994882 -0.414103 1.198431 6 9 0 1.074339 1.228906 -0.227034 7 9 0 1.044041 -0.821212 -0.940729 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8310890 2.5273749 2.0908883 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.3470335871 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.516919 0.011253 -0.004864 2 C 2 1.9255 1.100 -1.044047 0.010276 -0.020852 3 O 3 1.7500 1.100 -1.524121 -1.151169 -0.009009 4 O 4 1.7500 1.100 -1.582953 1.142233 -0.006205 5 F 5 1.6820 1.100 0.994882 -0.414103 1.198431 6 F 6 1.6820 1.100 1.074339 1.228906 -0.227034 7 F 7 1.6820 1.100 1.044041 -0.821212 -0.940729 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.93D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999589 -0.028612 -0.001538 -0.000701 Ang= -3.28 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19545509. 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. Inv3: Mode=1 IEnd= 2892972. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 705. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 932 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-12 for 947 917. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.918028683 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4169292331D-01 E2= -0.1585594938D+00 alpha-beta T2 = 0.2094089739D+00 E2= -0.8037566193D+00 beta-beta T2 = 0.4169292331D-01 E2= -0.1585594938D+00 ANorm= 0.1137011355D+01 E2 = -0.1120875607D+01 EUMP2 = -0.52503890429011D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19110442. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.06D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.50D-03 Max=3.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.35D-04 Max=1.26D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.88D-04 Max=2.72D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.98D-05 Max=1.24D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=2.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.06D-06 Max=6.97D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-06 Max=2.33D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.82D-07 Max=6.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-07 Max=3.40D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.93D-08 Max=1.26D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-08 Max=1.59D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-09 Max=3.15D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.74D-10 Max=5.14D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.85D-10 Max=2.13D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.83D-11 Max=4.17D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002199255 -0.000942021 0.002482644 2 6 0.001020343 0.001060909 -0.005492349 3 8 0.000000590 -0.000205541 0.000638005 4 8 -0.000666215 -0.000423227 0.000709845 5 9 0.000485692 0.000922684 0.000505964 6 9 -0.000161130 0.000345134 0.000745786 7 9 0.001519975 -0.000757939 0.000410105 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492349 RMS 0.001556764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004146432 RMS 0.001175842 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 6 8 7 DE= 1.97D-05 DEPred=-1.34D-04 R=-1.47D-01 Trust test=-1.47D-01 RLast= 2.08D-01 DXMaxT set to 1.45D-01 ITU= -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74928. Iteration 1 RMS(Cart)= 0.03431876 RMS(Int)= 0.00058864 Iteration 2 RMS(Cart)= 0.00061172 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94995 -0.00415 -0.01038 0.00000 -0.01038 2.93958 R2 2.57537 0.00077 0.00266 0.00000 0.00266 2.57802 R3 2.56527 -0.00024 -0.00146 0.00000 -0.00146 2.56381 R4 2.56801 0.00134 0.00030 0.00000 0.00030 2.56831 R5 2.37502 0.00025 0.00031 0.00000 0.00031 2.37533 R6 2.36930 0.00091 0.00228 0.00000 0.00228 2.37157 A1 1.93858 -0.00116 -0.00543 0.00000 -0.00543 1.93315 A2 1.99269 -0.00056 -0.00210 0.00000 -0.00210 1.99059 A3 1.96106 -0.00121 0.00309 0.00000 0.00309 1.96415 A4 1.85507 0.00094 0.00143 0.00000 0.00143 1.85650 A5 1.85545 0.00082 0.00002 0.00000 0.00002 1.85547 A6 1.85198 0.00147 0.00335 0.00000 0.00335 1.85533 A7 1.96323 0.00059 0.00706 0.00000 0.00706 1.97029 A8 2.01431 0.00016 -0.00391 0.00000 -0.00391 2.01040 A9 2.30506 -0.00074 -0.00322 0.00000 -0.00322 2.30184 D1 -1.21505 0.00001 -0.06285 0.00000 -0.06285 -1.27790 D2 1.89430 0.00045 -0.06485 0.00000 -0.06486 1.82944 D3 2.97098 0.00005 -0.05923 0.00000 -0.05923 2.91174 D4 -0.20286 0.00049 -0.06124 0.00000 -0.06124 -0.26410 D5 0.86087 -0.00055 -0.06448 0.00000 -0.06448 0.79639 D6 -2.31296 -0.00011 -0.06649 0.00000 -0.06649 -2.37945 Item Value Threshold Converged? Maximum Force 0.004146 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.089954 0.001800 NO RMS Displacement 0.034325 0.001200 NO Predicted change in Energy=-2.541777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000727 0.007583 -0.000984 2 6 0 0.001092 0.003784 1.554569 3 8 0 1.156562 0.080723 2.043387 4 8 0 -1.133813 -0.035303 2.088839 5 9 0 0.285677 1.252148 -0.481597 6 9 0 -1.183936 -0.354076 -0.554548 7 9 0 0.936963 -0.827204 -0.524169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555558 0.000000 3 O 2.349629 1.256970 0.000000 4 O 2.378314 1.254983 2.293763 0.000000 5 F 1.364231 2.405280 2.916543 3.206185 0.000000 6 F 1.356708 2.445553 3.523670 2.663010 2.178311 7 F 1.359092 2.426427 2.732198 3.426811 2.179378 6 7 6 F 0.000000 7 F 2.173243 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516260 0.010254 -0.007004 2 6 0 -1.039204 0.008450 -0.023988 3 8 0 -1.526935 -1.149961 -0.010720 4 8 0 -1.574811 1.143302 -0.009178 5 9 0 0.986822 -0.337835 1.225283 6 9 0 1.071084 1.212534 -0.302557 7 9 0 1.047831 -0.881249 -0.884378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8272444 2.5355242 2.0961038 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5247828649 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.516260 0.010254 -0.007004 2 C 2 1.9255 1.100 -1.039204 0.008450 -0.023988 3 O 3 1.7500 1.100 -1.526935 -1.149961 -0.010720 4 O 4 1.7500 1.100 -1.574811 1.143302 -0.009178 5 F 5 1.6820 1.100 0.986822 -0.337835 1.225283 6 F 6 1.6820 1.100 1.071084 1.212534 -0.302557 7 F 7 1.6820 1.100 1.047831 -0.881249 -0.884378 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.96D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007162 -0.000381 -0.000167 Ang= -0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.021450 0.001156 0.000534 Ang= 2.46 deg. Keep R1 ints in memory in canonical form, NReq=19560641. 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. Inv3: Mode=1 IEnd= 2934363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 964 355. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-12 for 941 937. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917936370 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170235542D-01 E2= -0.1585838283D+00 alpha-beta T2 = 0.2094241507D+00 E2= -0.8038220295D+00 beta-beta T2 = 0.4170235542D-01 E2= -0.1585838283D+00 ANorm= 0.1137026324D+01 E2 = -0.1120989686D+01 EUMP2 = -0.52503892605620D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19140120. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.06D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.50D-03 Max=3.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.37D-04 Max=1.26D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.00D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=6.93D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.12D-06 Max=1.95D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.55D-07 Max=6.87D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=3.60D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.87D-08 Max=1.36D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.28D-08 Max=1.71D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-09 Max=2.64D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.83D-10 Max=7.00D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.99D-10 Max=2.75D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.82D-11 Max=4.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888662 -0.000082203 0.001288140 2 6 0.000174361 0.000002655 -0.002395242 3 8 -0.000119650 0.000083313 0.000197639 4 8 -0.000036737 -0.000098656 0.000375121 5 9 0.000188591 0.000315145 0.000171972 6 9 0.000060441 0.000183952 0.000172513 7 9 0.000621657 -0.000404204 0.000189858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395242 RMS 0.000663794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822372 RMS 0.000498909 Search for a local minimum. Step number 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 8 7 9 ITU= 0 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.07167 0.10098 0.10690 0.20139 Eigenvalues --- 0.24116 0.24987 0.25837 0.26322 0.37632 Eigenvalues --- 0.49025 0.50934 0.56339 0.68614 0.72417 RFO step: Lambda=-2.58145332D-04 EMin= 8.61061467D-07 Quartic linear search produced a step of 1.09909. Iteration 1 RMS(Cart)= 0.10961749 RMS(Int)= 0.10612630 Iteration 2 RMS(Cart)= 0.10259366 RMS(Int)= 0.00755123 Iteration 3 RMS(Cart)= 0.00731956 RMS(Int)= 0.00012397 Iteration 4 RMS(Cart)= 0.00004796 RMS(Int)= 0.00011277 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93958 -0.00182 0.00382 0.00149 0.00530 2.94488 R2 2.57802 0.00026 -0.00098 -0.00433 -0.00531 2.57271 R3 2.56381 -0.00016 0.00054 -0.00035 0.00019 2.56400 R4 2.56831 0.00060 -0.00011 0.00620 0.00609 2.57440 R5 2.37533 -0.00001 -0.00011 0.00240 0.00229 2.37762 R6 2.37157 0.00018 -0.00084 -0.00033 -0.00117 2.37041 A1 1.93315 -0.00036 0.00200 0.00601 0.00789 1.94104 A2 1.99059 0.00002 0.00078 0.01455 0.01527 2.00586 A3 1.96415 -0.00065 -0.00114 -0.02460 -0.02570 1.93845 A4 1.85650 0.00024 -0.00052 0.00275 0.00206 1.85856 A5 1.85547 0.00036 -0.00001 -0.00200 -0.00204 1.85343 A6 1.85533 0.00049 -0.00123 0.00350 0.00234 1.85767 A7 1.97029 0.00001 -0.00259 -0.02421 -0.02706 1.94323 A8 2.01040 0.00042 0.00144 0.02569 0.02688 2.03728 A9 2.30184 -0.00043 0.00118 -0.00010 0.00083 2.30267 D1 -1.27790 0.00016 0.02311 0.36625 0.38942 -0.88849 D2 1.82944 0.00016 0.02385 0.40214 0.42604 2.25548 D3 2.91174 0.00010 0.02179 0.34817 0.36986 -3.00158 D4 -0.26410 0.00010 0.02252 0.38406 0.40649 0.14239 D5 0.79639 -0.00006 0.02371 0.35154 0.37530 1.17169 D6 -2.37945 -0.00006 0.02445 0.38743 0.41192 -1.96752 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.550373 0.001800 NO RMS Displacement 0.213553 0.001200 NO Predicted change in Energy=-1.674671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007874 0.016684 -0.002536 2 6 0 -0.011066 0.012626 1.555820 3 8 0 1.106244 0.362027 2.016855 4 8 0 -1.080451 -0.326548 2.116899 5 9 0 0.462113 1.197304 -0.491119 6 9 0 -1.220642 -0.182465 -0.577393 7 9 0 0.814947 -0.951970 -0.493027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558364 0.000000 3 O 2.332051 1.258180 0.000000 4 O 2.400049 1.254366 2.294729 0.000000 5 F 1.361421 2.411913 2.720759 3.391665 0.000000 6 F 1.356808 2.460027 3.527179 2.701782 2.177814 7 F 1.362316 2.410501 2.847973 3.285635 2.178044 6 7 6 F 0.000000 7 F 2.177814 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517600 0.022152 0.002288 2 6 0 -1.040750 0.015459 0.003859 3 8 0 -1.493547 -1.158419 0.002593 4 8 0 -1.609707 1.133368 0.003413 5 9 0 1.014648 -0.777492 0.985639 6 9 0 1.084388 1.242714 0.175222 7 9 0 1.008179 -0.468029 -1.170298 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8267362 2.5329464 2.0929601 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.4002217108 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.517600 0.022152 0.002288 2 C 2 1.9255 1.100 -1.040750 0.015459 0.003859 3 O 3 1.7500 1.100 -1.493547 -1.158419 0.002593 4 O 4 1.7500 1.100 -1.609707 1.133368 0.003413 5 F 5 1.6820 1.100 1.014648 -0.777492 0.985639 6 F 6 1.6820 1.100 1.084388 1.242714 0.175222 7 F 7 1.6820 1.100 1.008179 -0.468029 -1.170298 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.91D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991165 -0.132425 -0.006710 -0.003136 Ang= -15.24 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19551921. 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. Inv3: Mode=1 IEnd= 2910675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 936 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-12 for 951 920. Error on total polarization charges = 0.00179 SCF Done: E(RHF) = -523.917668649 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4171547400D-01 E2= -0.1585964099D+00 alpha-beta T2 = 0.2095134908D+00 E2= -0.8039391258D+00 beta-beta T2 = 0.4171547400D-01 E2= -0.1585964099D+00 ANorm= 0.1137077147D+01 E2 = -0.1121131946D+01 EUMP2 = -0.52503880059438D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19123104. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.03D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-05 Max=2.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.13D-06 Max=7.00D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.35D-06 Max=3.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.46D-07 Max=4.97D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.56D-07 Max=3.41D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.07D-08 Max=8.87D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.76D-09 Max=2.31D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.52D-10 Max=4.64D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.79D-10 Max=2.15D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.94D-11 Max=3.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580847 0.000515623 0.002881282 2 6 0.001892250 0.002585858 -0.003134623 3 8 -0.000743698 -0.001510571 0.001865862 4 8 0.000109944 -0.000703752 -0.001952785 5 9 -0.000978063 0.000051098 -0.000786604 6 9 0.000182496 0.000020643 0.001227946 7 9 0.000117917 -0.000958899 -0.000101077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134623 RMS 0.001442524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004755481 RMS 0.001865300 Search for a local minimum. Step number 10 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 6 8 7 10 9 DE= 1.25D-04 DEPred=-1.67D-04 R=-7.49D-01 Trust test=-7.49D-01 RLast= 9.74D-01 DXMaxT set to 7.27D-02 ITU= -1 0 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59063. Iteration 1 RMS(Cart)= 0.10800126 RMS(Int)= 0.02068357 Iteration 2 RMS(Cart)= 0.02037094 RMS(Int)= 0.00027709 Iteration 3 RMS(Cart)= 0.00025739 RMS(Int)= 0.00002720 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94488 -0.00323 -0.00313 0.00000 -0.00313 2.94175 R2 2.57271 -0.00003 0.00314 0.00000 0.00314 2.57585 R3 2.56400 -0.00068 -0.00011 0.00000 -0.00011 2.56388 R4 2.57440 0.00080 -0.00360 0.00000 -0.00360 2.57081 R5 2.37762 -0.00038 -0.00135 0.00000 -0.00135 2.37627 R6 2.37041 -0.00080 0.00069 0.00000 0.00069 2.37110 A1 1.94104 0.00225 -0.00466 0.00000 -0.00463 1.93641 A2 2.00586 -0.00258 -0.00902 0.00000 -0.00901 1.99685 A3 1.93845 -0.00008 0.01518 0.00000 0.01517 1.95362 A4 1.85856 -0.00030 -0.00122 0.00000 -0.00117 1.85738 A5 1.85343 0.00025 0.00120 0.00000 0.00121 1.85464 A6 1.85767 0.00058 -0.00138 0.00000 -0.00140 1.85627 A7 1.94323 0.00476 0.01598 0.00000 0.01604 1.95927 A8 2.03728 -0.00446 -0.01588 0.00000 -0.01582 2.02146 A9 2.30267 -0.00030 -0.00049 0.00000 -0.00043 2.30224 D1 -0.88849 -0.00161 -0.23000 0.00000 -0.23001 -1.11850 D2 2.25548 -0.00026 -0.25163 0.00000 -0.25165 2.00384 D3 -3.00158 -0.00107 -0.21845 0.00000 -0.21843 3.06318 D4 0.14239 0.00028 -0.24009 0.00000 -0.24006 -0.09767 D5 1.17169 0.00010 -0.22166 0.00000 -0.22167 0.95002 D6 -1.96752 0.00145 -0.24329 0.00000 -0.24330 -2.21083 Item Value Threshold Converged? Maximum Force 0.004755 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.323034 0.001800 NO RMS Displacement 0.126251 0.001200 NO Predicted change in Energy=-1.210431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002787 0.010904 -0.001622 2 6 0 -0.003572 0.008352 1.555082 3 8 0 1.144314 0.197728 2.032275 4 8 0 -1.121468 -0.155606 2.100770 5 9 0 0.359228 1.232203 -0.486763 6 9 0 -1.201800 -0.284904 -0.563435 7 9 0 0.889356 -0.881021 -0.510808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556707 0.000000 3 O 2.342537 1.257466 0.000000 4 O 2.387305 1.254730 2.294189 0.000000 5 F 1.363081 2.408022 2.834088 3.288435 0.000000 6 F 1.356749 2.451503 3.531982 2.668550 2.178142 7 F 1.360412 2.419961 2.774162 3.374905 2.178837 6 7 6 F 0.000000 7 F 2.175099 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516802 0.015703 -0.003641 2 6 0 -1.039871 0.012289 -0.013276 3 8 0 -1.513672 -1.152479 -0.006396 4 8 0 -1.588932 1.140475 -0.004450 5 9 0 0.998200 -0.529889 1.148997 6 9 0 1.075476 1.247732 -0.107344 7 9 0 1.032907 -0.725834 -1.020734 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8265257 2.5345353 2.0946320 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.4651963223 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.516802 0.015703 -0.003641 2 C 2 1.9255 1.100 -1.039871 0.012289 -0.013276 3 O 3 1.7500 1.100 -1.513672 -1.152479 -0.006396 4 O 4 1.7500 1.100 -1.588932 1.140475 -0.004450 5 F 5 1.6820 1.100 0.998200 -0.529889 1.148997 6 F 6 1.6820 1.100 1.075476 1.247732 -0.107344 7 F 7 1.6820 1.100 1.032907 -0.725834 -1.020734 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.88D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998515 -0.054416 -0.002499 -0.001174 Ang= -6.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996942 0.078005 0.004203 0.002013 Ang= 8.96 deg. Keep R1 ints in memory in canonical form, NReq=19560433. 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. Inv3: Mode=1 IEnd= 2934363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 941 551. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 491. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-12 for 941 937. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917924813 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170545529D-01 E2= -0.1585846520D+00 alpha-beta T2 = 0.2094539995D+00 E2= -0.8038616785D+00 beta-beta T2 = 0.4170545529D-01 E2= -0.1585846520D+00 ANorm= 0.1137042176D+01 E2 = -0.1121030983D+01 EUMP2 = -0.52503895579586D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19140011. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.01D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.09D-06 Max=6.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.25D-06 Max=2.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.20D-07 Max=6.11D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-07 Max=2.92D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.16D-08 Max=9.85D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-08 Max=1.64D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.77D-09 Max=2.87D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.79D-10 Max=5.21D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.85D-10 Max=2.33D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.74D-11 Max=3.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001099959 0.000158346 0.001894908 2 6 0.000360412 0.000490312 -0.002686144 3 8 -0.000228987 -0.000267102 0.000468342 4 8 0.000284859 -0.000156144 -0.000321151 5 9 -0.000130392 0.000326643 -0.000095668 6 9 0.000314364 0.000091257 0.000584113 7 9 0.000499703 -0.000643311 0.000155600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686144 RMS 0.000823236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002539221 RMS 0.000708535 Search for a local minimum. Step number 11 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.02880 0.09846 0.10621 0.15460 Eigenvalues --- 0.19395 0.25100 0.25557 0.26719 0.36000 Eigenvalues --- 0.48722 0.50319 0.53588 0.68901 0.72675 RFO step: Lambda=-4.66444799D-05 EMin= 5.63661223D-04 Quartic linear search produced a step of -0.21731. Iteration 1 RMS(Cart)= 0.00981833 RMS(Int)= 0.00005536 Iteration 2 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94175 -0.00254 -0.00047 -0.01355 -0.01402 2.92773 R2 2.57585 0.00031 0.00047 0.00093 0.00140 2.57725 R3 2.56388 -0.00054 -0.00002 -0.00146 -0.00148 2.56241 R4 2.57081 0.00068 -0.00054 0.00322 0.00268 2.57348 R5 2.37627 -0.00008 -0.00020 0.00094 0.00074 2.37701 R6 2.37110 -0.00037 0.00010 0.00069 0.00080 2.37189 A1 1.93641 0.00019 -0.00071 0.00089 0.00019 1.93659 A2 1.99685 -0.00061 -0.00136 0.00145 0.00009 1.99695 A3 1.95362 -0.00056 0.00229 -0.00726 -0.00498 1.94865 A4 1.85738 0.00016 -0.00019 0.00027 0.00008 1.85746 A5 1.85464 0.00042 0.00018 0.00353 0.00371 1.85836 A6 1.85627 0.00051 -0.00020 0.00164 0.00143 1.85771 A7 1.95927 0.00101 0.00239 -0.00129 0.00109 1.96036 A8 2.02146 -0.00072 -0.00240 0.00395 0.00153 2.02299 A9 2.30224 -0.00028 -0.00009 -0.00234 -0.00244 2.29980 D1 -1.11850 -0.00033 -0.03464 0.01349 -0.02115 -1.13966 D2 2.00384 0.00003 -0.03790 0.02858 -0.00932 1.99451 D3 3.06318 -0.00025 -0.03291 0.01144 -0.02147 3.04171 D4 -0.09767 0.00011 -0.03617 0.02653 -0.00963 -0.10730 D5 0.95002 -0.00004 -0.03338 0.01378 -0.01960 0.93042 D6 -2.21083 0.00032 -0.03664 0.02888 -0.00777 -2.21860 Item Value Threshold Converged? Maximum Force 0.002539 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.026774 0.001800 NO RMS Displacement 0.009824 0.001200 NO Predicted change in Energy=-2.709173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003574 0.012875 0.000311 2 6 0 -0.004045 0.011554 1.549599 3 8 0 1.146577 0.183559 2.027813 4 8 0 -1.121956 -0.147905 2.097554 5 9 0 0.351501 1.236423 -0.486369 6 9 0 -1.200143 -0.290439 -0.560823 7 9 0 0.894911 -0.878412 -0.502587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549288 0.000000 3 O 2.337251 1.257857 0.000000 4 O 2.382237 1.255152 2.293681 0.000000 5 F 1.363821 2.402475 2.839328 3.280868 0.000000 6 F 1.355967 2.444531 3.526018 2.663343 2.178176 7 F 1.361828 2.410731 2.755729 3.370774 2.183595 6 7 6 F 0.000000 7 F 2.176776 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515197 0.015740 -0.002953 2 6 0 -1.034083 0.013030 -0.007241 3 8 0 -1.509777 -1.151405 -0.003879 4 8 0 -1.584495 1.141058 -0.004924 5 9 0 1.000740 -0.510992 1.157568 6 9 0 1.073913 1.244755 -0.129463 7 9 0 1.021735 -0.743747 -1.013484 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8218829 2.5445833 2.1034640 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.7413371079 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515197 0.015740 -0.002953 2 C 2 1.9255 1.100 -1.034083 0.013030 -0.007241 3 O 3 1.7500 1.100 -1.509777 -1.151405 -0.003879 4 O 4 1.7500 1.100 -1.584495 1.141058 -0.004924 5 F 5 1.6820 1.100 1.000740 -0.510992 1.157568 6 F 6 1.6820 1.100 1.073913 1.244755 -0.129463 7 F 7 1.6820 1.100 1.021735 -0.743747 -1.013484 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.87D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005700 -0.001340 0.000419 Ang= 0.67 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19547647. 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. Inv3: Mode=1 IEnd= 2898867. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 919 616. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-12 for 935 931. Error on total polarization charges = 0.00181 SCF Done: E(RHF) = -523.917866380 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170788486D-01 E2= -0.1586055798D+00 alpha-beta T2 = 0.2094235593D+00 E2= -0.8038914394D+00 beta-beta T2 = 0.4170788486D-01 E2= -0.1586055798D+00 ANorm= 0.1137030927D+01 E2 = -0.1121102599D+01 EUMP2 = -0.52503896897885D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19114660. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.02D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.08D-06 Max=6.97D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.25D-06 Max=2.71D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.16D-07 Max=5.84D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.64D-08 Max=7.25D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-09 Max=2.74D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.92D-10 Max=6.00D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.94D-10 Max=2.57D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.60D-11 Max=2.72D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364715 0.000188517 -0.000214091 2 6 0.000614346 -0.001125868 0.000605943 3 8 -0.000359788 0.000514231 0.000509561 4 8 0.000093549 0.000445521 -0.000339466 5 9 0.000109746 -0.000542615 -0.000330858 6 9 0.000284915 -0.000028546 0.000066256 7 9 -0.000378053 0.000548760 -0.000297345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125868 RMS 0.000449199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082594 RMS 0.000516766 Search for a local minimum. Step number 12 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 11 12 DE= -1.32D-05 DEPred=-2.71D-05 R= 4.87D-01 Trust test= 4.87D-01 RLast= 4.23D-02 DXMaxT set to 7.27D-02 ITU= 0 0 -1 0 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00025 0.06728 0.10024 0.10722 0.16922 Eigenvalues --- 0.20524 0.25103 0.25690 0.27009 0.38391 Eigenvalues --- 0.48890 0.50261 0.54875 0.68962 0.72891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.19877653D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60417 0.39583 Iteration 1 RMS(Cart)= 0.00944839 RMS(Int)= 0.00005415 Iteration 2 RMS(Cart)= 0.00005077 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92773 0.00078 0.00555 -0.00404 0.00151 2.92924 R2 2.57725 -0.00033 -0.00055 0.00052 -0.00004 2.57721 R3 2.56241 -0.00027 0.00058 -0.00143 -0.00085 2.56156 R4 2.57348 -0.00051 -0.00106 -0.00005 -0.00111 2.57237 R5 2.37701 -0.00006 -0.00029 0.00012 -0.00018 2.37683 R6 2.37189 -0.00029 -0.00032 0.00040 0.00008 2.37198 A1 1.93659 0.00064 -0.00008 0.00084 0.00076 1.93736 A2 1.99695 -0.00020 -0.00004 -0.00128 -0.00131 1.99563 A3 1.94865 0.00080 0.00197 0.00166 0.00363 1.95228 A4 1.85746 -0.00020 -0.00003 0.00016 0.00013 1.85759 A5 1.85836 -0.00079 -0.00147 -0.00141 -0.00289 1.85547 A6 1.85771 -0.00037 -0.00057 -0.00010 -0.00066 1.85704 A7 1.96036 0.00108 -0.00043 0.00550 0.00507 1.96543 A8 2.02299 -0.00082 -0.00061 -0.00332 -0.00392 2.01907 A9 2.29980 -0.00027 0.00097 -0.00222 -0.00125 2.29854 D1 -1.13966 0.00041 0.00837 0.01165 0.02002 -1.11963 D2 1.99451 -0.00025 0.00369 0.00795 0.01164 2.00616 D3 3.04171 0.00034 0.00850 0.01172 0.02022 3.06193 D4 -0.10730 -0.00033 0.00381 0.00802 0.01183 -0.09547 D5 0.93042 0.00037 0.00776 0.01151 0.01927 0.94969 D6 -2.21860 -0.00030 0.00308 0.00781 0.01089 -2.20771 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.025667 0.001800 NO RMS Displacement 0.009450 0.001200 NO Predicted change in Energy=-1.464437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003022 0.011651 0.000273 2 6 0 -0.002087 0.009453 1.550360 3 8 0 1.143910 0.197142 2.033512 4 8 0 -1.120712 -0.157177 2.094813 5 9 0 0.358565 1.233028 -0.487012 6 9 0 -1.202210 -0.284273 -0.558128 7 9 0 0.888828 -0.882168 -0.508320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550088 0.000000 3 O 2.341777 1.257765 0.000000 4 O 2.380090 1.255195 2.292991 0.000000 5 F 1.363802 2.403766 2.835995 3.284319 0.000000 6 F 1.355520 2.443827 3.528829 2.657234 2.177907 7 F 1.361240 2.413893 2.773244 3.367515 2.180754 6 7 6 F 0.000000 7 F 2.175408 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515161 0.015011 -0.003387 2 6 0 -1.034905 0.012030 -0.011215 3 8 0 -1.516284 -1.149956 -0.005278 4 8 0 -1.581136 1.142118 -0.004251 5 9 0 0.999196 -0.530904 1.148846 6 9 0 1.072032 1.246450 -0.107731 7 9 0 1.028531 -0.726607 -1.022910 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8257606 2.5422846 2.1010645 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.7184382588 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515161 0.015011 -0.003387 2 C 2 1.9255 1.100 -1.034905 0.012030 -0.011215 3 O 3 1.7500 1.100 -1.516284 -1.149956 -0.005278 4 O 4 1.7500 1.100 -1.581136 1.142118 -0.004251 5 F 5 1.6820 1.100 0.999196 -0.530904 1.148846 6 F 6 1.6820 1.100 1.072032 1.246450 -0.107731 7 F 7 1.6820 1.100 1.028531 -0.726607 -1.022910 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.87D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005737 0.000788 0.000270 Ang= -0.66 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19551921. 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. Inv3: Mode=1 IEnd= 2910675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 918 302. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 8.70D-13 for 939 935. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917946429 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170252527D-01 E2= -0.1585954965D+00 alpha-beta T2 = 0.2094004769D+00 E2= -0.8038403906D+00 beta-beta T2 = 0.4170252527D-01 E2= -0.1585954965D+00 ANorm= 0.1137016063D+01 E2 = -0.1121031384D+01 EUMP2 = -0.52503897781258D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19123104. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.02D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.07D-06 Max=6.95D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-06 Max=2.56D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.06D-07 Max=6.12D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.92D-08 Max=8.53D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=1.54D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-09 Max=2.95D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.86D-10 Max=5.75D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.96D-10 Max=2.79D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.63D-11 Max=2.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046633 0.000417720 -0.000353544 2 6 -0.000042452 0.000092265 0.000671825 3 8 -0.000124075 -0.000082449 -0.000240437 4 8 0.000117256 -0.000024379 -0.000129547 5 9 -0.000123067 -0.000177609 -0.000044017 6 9 -0.000035918 -0.000045953 0.000022764 7 9 0.000161623 -0.000179595 0.000072956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671825 RMS 0.000217200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301823 RMS 0.000146929 Search for a local minimum. Step number 13 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 10 9 11 12 13 DE= -8.83D-06 DEPred=-1.46D-05 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.2226D-01 1.2173D-01 Trust test= 6.03D-01 RLast= 4.06D-02 DXMaxT set to 1.22D-01 ITU= 1 0 0 -1 0 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.07739 0.09956 0.10980 0.20743 Eigenvalues --- 0.21114 0.24301 0.25159 0.25920 0.39078 Eigenvalues --- 0.48705 0.50090 0.55138 0.68517 0.73136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-9.50604514D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.75758 0.15157 0.09085 Iteration 1 RMS(Cart)= 0.00811749 RMS(Int)= 0.00003294 Iteration 2 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92924 0.00030 0.00091 0.00070 0.00161 2.93085 R2 2.57721 -0.00016 -0.00012 -0.00021 -0.00033 2.57688 R3 2.56156 0.00003 0.00034 0.00000 0.00033 2.56190 R4 2.57237 0.00019 0.00003 0.00000 0.00002 2.57239 R5 2.37683 -0.00022 -0.00002 -0.00034 -0.00037 2.37646 R6 2.37198 -0.00015 -0.00009 -0.00030 -0.00040 2.37158 A1 1.93736 0.00020 -0.00020 0.00082 0.00061 1.93797 A2 1.99563 -0.00004 0.00031 -0.00078 -0.00047 1.99516 A3 1.95228 -0.00025 -0.00043 0.00022 -0.00021 1.95207 A4 1.85759 -0.00006 -0.00004 -0.00015 -0.00019 1.85740 A5 1.85547 0.00006 0.00036 -0.00006 0.00030 1.85577 A6 1.85704 0.00011 0.00003 -0.00005 -0.00002 1.85702 A7 1.96543 -0.00019 -0.00133 0.00082 -0.00051 1.96492 A8 2.01907 0.00001 0.00081 -0.00118 -0.00036 2.01871 A9 2.29854 0.00019 0.00053 0.00034 0.00087 2.29941 D1 -1.11963 -0.00008 -0.00293 -0.01231 -0.01524 -1.13487 D2 2.00616 0.00004 -0.00198 -0.01355 -0.01553 1.99063 D3 3.06193 -0.00012 -0.00295 -0.01217 -0.01512 3.04681 D4 -0.09547 0.00000 -0.00199 -0.01342 -0.01541 -0.11088 D5 0.94969 -0.00004 -0.00289 -0.01170 -0.01459 0.93510 D6 -2.20771 0.00009 -0.00193 -0.01294 -0.01488 -2.22258 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.021327 0.001800 NO RMS Displacement 0.008118 0.001200 NO Predicted change in Energy=-1.392641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002789 0.011911 0.000066 2 6 0 -0.002086 0.009286 1.551002 3 8 0 1.145658 0.185856 2.033691 4 8 0 -1.122384 -0.146430 2.094761 5 9 0 0.351841 1.235003 -0.487542 6 9 0 -1.200645 -0.290588 -0.558102 7 9 0 0.893676 -0.877382 -0.508378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550939 0.000000 3 O 2.341969 1.257570 0.000000 4 O 2.380402 1.254986 2.293067 0.000000 5 F 1.363627 2.404851 2.843848 3.278717 0.000000 6 F 1.355697 2.444338 3.528389 2.657930 2.177755 7 F 1.361252 2.414460 2.766963 3.372703 2.180869 6 7 6 F 0.000000 7 F 2.175541 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515340 0.014728 -0.003403 2 6 0 -1.035576 0.011861 -0.011341 3 8 0 -1.516376 -1.150152 -0.004981 4 8 0 -1.581222 1.141999 -0.004523 5 9 0 0.999901 -0.512995 1.156850 6 9 0 1.071904 1.244736 -0.126823 7 9 0 1.028440 -0.742220 -1.011751 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8255750 2.5416452 2.1006473 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6978214542 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515340 0.014728 -0.003403 2 C 2 1.9255 1.100 -1.035576 0.011861 -0.011341 3 O 3 1.7500 1.100 -1.516376 -1.150152 -0.004981 4 O 4 1.7500 1.100 -1.581222 1.141999 -0.004523 5 F 5 1.6820 1.100 0.999901 -0.512995 1.156850 6 F 6 1.6820 1.100 1.071904 1.244736 -0.126823 7 F 7 1.6820 1.100 1.028440 -0.742220 -1.011751 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.87D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005191 -0.000086 -0.000035 Ang= 0.59 deg. ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19551951. 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. Inv3: Mode=1 IEnd= 2910675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 651. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 883 80. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-12 for 937 933. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917974532 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170001520D-01 E2= -0.1585910399D+00 alpha-beta T2 = 0.2093916411D+00 E2= -0.8038245569D+00 beta-beta T2 = 0.4170001520D-01 E2= -0.1585910399D+00 ANorm= 0.1137009970D+01 E2 = -0.1121006637D+01 EUMP2 = -0.52503898116848D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19123120. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.02D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.07D-06 Max=6.96D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.03D-07 Max=6.12D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-07 Max=2.92D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.95D-08 Max=8.78D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=1.56D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-09 Max=3.08D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.66D-10 Max=5.40D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.94D-10 Max=2.73D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.63D-11 Max=3.00D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108915 0.000126055 -0.000032606 2 6 0.000066558 0.000014834 -0.000016737 3 8 -0.000016758 0.000046299 -0.000018313 4 8 -0.000068749 0.000003328 0.000044570 5 9 -0.000017666 -0.000068499 -0.000000573 6 9 0.000030613 -0.000031880 0.000012120 7 9 0.000114917 -0.000090137 0.000011539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126055 RMS 0.000058472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119948 RMS 0.000039926 Search for a local minimum. Step number 14 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 9 11 12 13 14 DE= -3.36D-06 DEPred=-1.39D-06 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 2.0472D-01 1.1139D-01 Trust test= 2.41D+00 RLast= 3.71D-02 DXMaxT set to 1.22D-01 ITU= 1 1 0 0 -1 0 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.07642 0.09673 0.11289 0.19211 Eigenvalues --- 0.20949 0.24138 0.25138 0.25838 0.39779 Eigenvalues --- 0.47427 0.49276 0.55555 0.69249 0.73526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-5.31913753D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86666 0.07617 0.04045 0.01672 Iteration 1 RMS(Cart)= 0.00255842 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93085 0.00001 -0.00007 0.00004 -0.00003 2.93082 R2 2.57688 -0.00006 0.00002 -0.00023 -0.00021 2.57667 R3 2.56190 -0.00002 0.00003 -0.00011 -0.00008 2.56182 R4 2.57239 0.00012 0.00002 0.00032 0.00034 2.57273 R5 2.37646 -0.00001 0.00005 -0.00005 0.00000 2.37646 R6 2.37158 0.00008 0.00003 -0.00001 0.00003 2.37161 A1 1.93797 0.00000 -0.00013 0.00050 0.00037 1.93835 A2 1.99516 0.00002 0.00014 0.00005 0.00019 1.99535 A3 1.95207 -0.00006 -0.00010 -0.00057 -0.00067 1.95141 A4 1.85740 0.00001 0.00002 0.00002 0.00004 1.85744 A5 1.85577 0.00002 0.00006 -0.00005 0.00001 1.85578 A6 1.85702 0.00003 0.00002 0.00005 0.00007 1.85709 A7 1.96492 -0.00004 -0.00024 -0.00009 -0.00033 1.96460 A8 2.01871 0.00004 0.00025 0.00007 0.00032 2.01903 A9 2.29941 0.00000 0.00000 0.00002 0.00002 2.29943 D1 -1.13487 0.00001 0.00124 0.00330 0.00454 -1.13033 D2 1.99063 0.00002 0.00156 0.00371 0.00527 1.99590 D3 3.04681 -0.00001 0.00122 0.00286 0.00408 3.05089 D4 -0.11088 0.00000 0.00154 0.00327 0.00481 -0.10607 D5 0.93510 -0.00001 0.00117 0.00319 0.00437 0.93947 D6 -2.22258 -0.00001 0.00149 0.00361 0.00510 -2.21749 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006927 0.001800 NO RMS Displacement 0.002558 0.001200 NO Predicted change in Energy=-8.966995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002960 0.012225 0.000055 2 6 0 -0.002235 0.009449 1.550978 3 8 0 1.145195 0.189046 2.033295 4 8 0 -1.121836 -0.150095 2.095097 5 9 0 0.353887 1.234418 -0.487879 6 9 0 -1.201115 -0.288480 -0.558335 7 9 0 0.892335 -0.878906 -0.507712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550925 0.000000 3 O 2.341707 1.257569 0.000000 4 O 2.380637 1.255000 2.293091 0.000000 5 F 1.363516 2.405059 2.841706 3.281219 0.000000 6 F 1.355654 2.444437 3.528420 2.658220 2.177663 7 F 1.361431 2.414049 2.767883 3.370854 2.180931 6 7 6 F 0.000000 7 F 2.175706 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515350 0.014920 -0.003175 2 6 0 -1.035554 0.011937 -0.010762 3 8 0 -1.515887 -1.150269 -0.004595 4 8 0 -1.581646 1.141878 -0.004353 5 9 0 1.000675 -0.518204 1.154156 6 9 0 1.071980 1.245364 -0.121367 7 9 0 1.027509 -0.737605 -1.015545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8254619 2.5417050 2.1006867 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6978170912 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515350 0.014920 -0.003175 2 C 2 1.9255 1.100 -1.035554 0.011937 -0.010762 3 O 3 1.7500 1.100 -1.515887 -1.150269 -0.004595 4 O 4 1.7500 1.100 -1.581646 1.141878 -0.004353 5 F 5 1.6820 1.100 1.000675 -0.518204 1.154156 6 F 6 1.6820 1.100 1.071980 1.245364 -0.121367 7 F 7 1.6820 1.100 1.027509 -0.737605 -1.015545 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.87D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001523 -0.000170 -0.000042 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=19549813. 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. Inv3: Mode=1 IEnd= 2904768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 934 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 348. Iteration 1 A^-1*A deviation from orthogonality is 6.01D-13 for 941 933. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917971470 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170021794D-01 E2= -0.1585913403D+00 alpha-beta T2 = 0.2093928271D+00 E2= -0.8038266681D+00 beta-beta T2 = 0.4170021794D-01 E2= -0.1585913403D+00 ANorm= 0.1137010670D+01 E2 = -0.1121009349D+01 EUMP2 = -0.52503898081902D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19118896. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.02D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.07D-06 Max=6.96D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-06 Max=2.56D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.05D-07 Max=6.12D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.91D-08 Max=8.51D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.17D-08 Max=1.54D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-09 Max=3.07D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.64D-10 Max=5.46D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.93D-10 Max=2.73D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.62D-11 Max=2.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048686 0.000037765 -0.000017918 2 6 0.000047740 0.000028673 -0.000010351 3 8 -0.000008864 0.000047689 0.000012211 4 8 -0.000039142 0.000012041 0.000008464 5 9 -0.000014361 -0.000042901 -0.000011677 6 9 0.000014114 -0.000044294 0.000012706 7 9 0.000049200 -0.000038974 0.000006565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049200 RMS 0.000030911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045453 RMS 0.000016461 Search for a local minimum. Step number 15 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 7 10 9 11 12 13 14 15 DE= 3.49D-07 DEPred=-8.97D-08 R=-3.90D+00 Trust test=-3.90D+00 RLast= 1.16D-02 DXMaxT set to 6.09D-02 ITU= -1 1 1 0 0 -1 0 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.07693 0.09438 0.11261 0.20573 Eigenvalues --- 0.21276 0.24553 0.25076 0.26219 0.40243 Eigenvalues --- 0.42376 0.49103 0.55464 0.67720 0.74063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.88134695D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09712 -0.05732 -0.02131 -0.01150 -0.00698 Iteration 1 RMS(Cart)= 0.00015662 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93082 0.00001 -0.00001 0.00005 0.00004 2.93087 R2 2.57667 -0.00003 -0.00002 -0.00004 -0.00007 2.57660 R3 2.56182 -0.00001 -0.00002 -0.00001 -0.00004 2.56178 R4 2.57273 0.00005 0.00003 0.00009 0.00012 2.57285 R5 2.37646 0.00000 -0.00001 0.00001 -0.00001 2.37646 R6 2.37161 0.00004 -0.00001 0.00007 0.00007 2.37167 A1 1.93835 -0.00001 0.00008 -0.00008 0.00000 1.93835 A2 1.99535 -0.00001 -0.00002 0.00000 -0.00003 1.99532 A3 1.95141 0.00000 -0.00004 0.00002 -0.00002 1.95138 A4 1.85744 0.00001 0.00000 0.00006 0.00006 1.85750 A5 1.85578 0.00000 -0.00001 -0.00001 -0.00003 1.85576 A6 1.85709 0.00001 0.00000 0.00001 0.00002 1.85711 A7 1.96460 0.00002 0.00005 0.00007 0.00012 1.96472 A8 2.01903 -0.00002 -0.00005 -0.00005 -0.00010 2.01893 A9 2.29943 0.00000 0.00000 -0.00002 -0.00002 2.29941 D1 -1.13033 0.00000 0.00006 -0.00027 -0.00022 -1.13055 D2 1.99590 0.00000 0.00004 -0.00029 -0.00025 1.99566 D3 3.05089 0.00000 0.00002 -0.00030 -0.00028 3.05061 D4 -0.10607 0.00000 0.00001 -0.00031 -0.00031 -0.10637 D5 0.93947 0.00000 0.00006 -0.00033 -0.00026 0.93921 D6 -2.21749 0.00000 0.00005 -0.00034 -0.00029 -2.21778 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-7.940532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3635 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3557 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3614 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2576 -DE/DX = 0.0 ! ! R6 R(2,4) 1.255 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0591 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.325 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.8073 -DE/DX = 0.0 ! ! A4 A(5,1,6) 106.4234 -DE/DX = 0.0 ! ! A5 A(5,1,7) 106.3284 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.4034 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5632 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.6817 -DE/DX = 0.0 ! ! A9 A(3,2,4) 131.7476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -64.7631 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 114.3567 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 174.803 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -6.0772 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 53.8276 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -127.0525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002960 0.012225 0.000055 2 6 0 -0.002235 0.009449 1.550978 3 8 0 1.145195 0.189046 2.033295 4 8 0 -1.121836 -0.150095 2.095097 5 9 0 0.353887 1.234418 -0.487879 6 9 0 -1.201115 -0.288480 -0.558335 7 9 0 0.892335 -0.878906 -0.507712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550925 0.000000 3 O 2.341707 1.257569 0.000000 4 O 2.380637 1.255000 2.293091 0.000000 5 F 1.363516 2.405059 2.841706 3.281219 0.000000 6 F 1.355654 2.444437 3.528420 2.658220 2.177663 7 F 1.361431 2.414049 2.767883 3.370854 2.180931 6 7 6 F 0.000000 7 F 2.175706 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515350 0.014920 -0.003175 2 6 0 -1.035554 0.011937 -0.010762 3 8 0 -1.515887 -1.150269 -0.004595 4 8 0 -1.581646 1.141878 -0.004353 5 9 0 1.000675 -0.518204 1.154156 6 9 0 1.071980 1.245364 -0.121367 7 9 0 1.027509 -0.737605 -1.015545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8254619 2.5417050 2.1006867 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -26.32593 -26.32549 -26.32547 -20.50042 -20.49754 Alpha occ. eigenvalues -- -11.48634 -11.34787 -1.70017 -1.60842 -1.60803 Alpha occ. eigenvalues -- -1.36623 -1.26974 -0.97309 -0.83595 -0.79432 Alpha occ. eigenvalues -- -0.79269 -0.68880 -0.68745 -0.68173 -0.64006 Alpha occ. eigenvalues -- -0.63953 -0.62674 -0.60451 -0.59182 -0.54594 Alpha occ. eigenvalues -- -0.41286 -0.40580 -0.38843 Alpha virt. eigenvalues -- 0.21084 0.37940 0.45027 0.45152 0.45456 Alpha virt. eigenvalues -- 0.53638 0.66363 0.69852 0.74850 0.79719 Alpha virt. eigenvalues -- 0.84254 0.84762 0.92027 0.95629 1.08936 Alpha virt. eigenvalues -- 1.12895 1.16709 1.24894 1.28212 1.33662 Alpha virt. eigenvalues -- 1.34426 1.36315 1.41156 1.42740 1.45504 Alpha virt. eigenvalues -- 1.61191 1.63418 1.64883 1.66695 1.67865 Alpha virt. eigenvalues -- 1.68310 1.69995 1.72594 1.72646 1.90974 Alpha virt. eigenvalues -- 1.91877 1.95399 2.00150 2.02118 2.08591 Alpha virt. eigenvalues -- 2.12860 2.14890 2.15616 2.17388 2.19990 Alpha virt. eigenvalues -- 2.21603 2.24130 2.27836 2.29444 2.35713 Alpha virt. eigenvalues -- 2.38371 2.38862 2.39705 2.43121 2.56670 Alpha virt. eigenvalues -- 2.57969 2.62451 2.72136 2.79571 2.98310 Alpha virt. eigenvalues -- 3.03767 3.06635 3.13091 3.23164 3.28087 Alpha virt. eigenvalues -- 3.33726 3.39660 3.40799 3.50255 3.53060 Alpha virt. eigenvalues -- 4.26391 4.55679 4.64998 4.74655 4.95496 Alpha virt. eigenvalues -- 5.12859 5.88746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.029966 0.349445 -0.092547 -0.091436 0.247493 0.256263 2 C 0.349445 4.087072 0.481359 0.496592 -0.023916 -0.025788 3 O -0.092547 0.481359 8.446272 -0.072519 0.001660 0.000993 4 O -0.091436 0.496592 -0.072519 8.420282 0.000782 0.001696 5 F 0.247493 -0.023916 0.001660 0.000782 9.235502 -0.031187 6 F 0.256263 -0.025788 0.000993 0.001696 -0.031187 9.221525 7 F 0.249063 -0.024998 0.001980 0.000870 -0.030802 -0.031519 7 1 C 0.249063 2 C -0.024998 3 O 0.001980 4 O 0.000870 5 F -0.030802 6 F -0.031519 7 F 9.232413 Mulliken charges: 1 1 C 1.051753 2 C 0.660234 3 O -0.767198 4 O -0.756267 5 F -0.399532 6 F -0.391982 7 F -0.397008 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.051753 2 C 0.660234 3 O -0.767198 4 O -0.756267 5 F -0.399532 6 F -0.391982 7 F -0.397008 Electronic spatial extent (au): = 598.7494 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7128 Y= 0.1995 Z= -0.0343 Tot= 5.7164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1342 YY= -47.8521 ZZ= -37.8288 XY= 0.0626 XZ= -0.0017 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1958 YY= -1.9137 ZZ= 8.1096 XY= 0.0626 XZ= -0.0017 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.4987 YYY= -1.3274 ZZZ= -0.4854 XYY= 17.9334 XXY= -0.6844 XXZ= 0.1335 XZZ= 3.1325 YZZ= 1.6652 YYZ= 0.5673 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7332 YYYY= -201.3109 ZZZZ= -94.1146 XXXY= 1.4781 XXXZ= -0.0843 YYYX= -0.8722 YYYZ= 0.0024 ZZZX= -0.5222 ZZZY= 0.0067 XXYY= -110.2997 XXZZ= -72.1807 YYZZ= -47.4568 XXYZ= -0.0165 YYXZ= 0.2524 ZZXY= 1.2962 N-N= 3.216978170912D+02 E-N=-1.901514585441D+03 KE= 5.223966899903D+02 B after Tr= -0.000282 0.002091 0.000009 Rot= 0.999995 -0.000301 -0.000071 -0.003190 Ang= -0.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 F,1,B5,2,A4,3,D3,0 F,1,B6,2,A5,3,D4,0 Variables: B1=1.55092538 B2=1.25756917 B3=1.25500046 B4=1.36351617 B5=1.3556543 B6=1.36143064 A1=112.5631631 A2=115.68165027 A3=111.05911982 A4=114.32500724 A5=111.80729457 D1=179.11984311 D2=-64.76312672 D3=174.80299899 D4=53.82762009 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2F3O2(1-)\ZDANOVSKAIA\21-M ar-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\Trifluoroacetate\\-1,1\C,-0.003006953,0.0119791136,0.0000647 218\C,-0.0022818321,0.0092035227,1.5509874479\O,1.1451480359,0.1888004 457,2.0333046298\O,-1.1218827645,-0.1503408309,2.0951064635\F,0.353839 3917,1.2341727768,-0.4878693842\F,-1.2011623652,-0.2887259512,-0.55832 46225\F,0.8922878652,-0.8791513531,-0.5077020107\\Version=EM64L-G09Rev D.01\State=1-A\HF=-523.9179715\MP2=-525.0389808\RMSD=8.777e-09\RMSF=3. 091e-05\Dipole=-0.0617933,-0.0250006,-2.13675\PG=C01 [X(C2F3O2)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 6 minutes 54.9 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:27:03 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" ---------------- Trifluoroacetate ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0029598422,0.0122246256,0.0000547992 C,0,-0.0022347213,0.0094490347,1.5509775254 O,0,1.1451951468,0.1890459576,2.0332947073 O,0,-1.1218356536,-0.1500953189,2.095096541 F,0,0.3538865026,1.2344182888,-0.4878793068 F,0,-1.2011152543,-0.2884804393,-0.558334545 F,0,0.8923349761,-0.8789058412,-0.5077119332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5509 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3635 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3557 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3614 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2576 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.255 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.0591 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.325 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 111.8073 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 106.4234 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 106.3284 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.4034 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5632 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.6817 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 131.7476 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -64.7631 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 114.3567 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 174.803 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -6.0772 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 53.8276 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -127.0525 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 6 0 -0.002960 0.012225 0.000055 2 6 0 -0.002235 0.009449 1.550978 3 8 0 1.145195 0.189046 2.033295 4 8 0 -1.121836 -0.150095 2.095097 5 9 0 0.353887 1.234418 -0.487879 6 9 0 -1.201115 -0.288480 -0.558335 7 9 0 0.892335 -0.878906 -0.507712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550925 0.000000 3 O 2.341707 1.257569 0.000000 4 O 2.380637 1.255000 2.293091 0.000000 5 F 1.363516 2.405059 2.841706 3.281219 0.000000 6 F 1.355654 2.444437 3.528420 2.658220 2.177663 7 F 1.361431 2.414049 2.767883 3.370854 2.180931 6 7 6 F 0.000000 7 F 2.175706 0.000000 Stoichiometry C2F3O2(1-) Framework group C1[X(C2F3O2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515350 0.014920 -0.003175 2 6 0 -1.035554 0.011937 -0.010762 3 8 0 -1.515887 -1.150269 -0.004595 4 8 0 -1.581646 1.141878 -0.004353 5 9 0 1.000675 -0.518204 1.154156 6 9 0 1.071980 1.245364 -0.121367 7 9 0 1.027509 -0.737605 -1.015545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8254619 2.5417050 2.1006867 Standard basis: 6-31G(d) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 196 primitive gaussians, 105 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.6978170912 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.515350 0.014920 -0.003175 2 C 2 1.9255 1.100 -1.035554 0.011937 -0.010762 3 O 3 1.7500 1.100 -1.515887 -1.150269 -0.004595 4 O 4 1.7500 1.100 -1.581646 1.141878 -0.004353 5 F 5 1.6820 1.100 1.000675 -0.518204 1.154156 6 F 6 1.6820 1.100 1.071980 1.245364 -0.121367 7 F 7 1.6820 1.100 1.027509 -0.737605 -1.015545 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 1.87D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/350797/Gau-15110.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19549813. 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. Inv3: Mode=1 IEnd= 2904768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 934 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 645. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-13 for 937 933. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -523.917971470 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0029 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 105 NBasis= 105 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Disk-based method using ON**2 memory for 21 occupieds at a time. Permanent disk used for amplitudes= 5754364 words. Estimated scratch disk usage= 48275385 words. Actual scratch disk usage= 44426169 words. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170021808D-01 E2= -0.1585913405D+00 alpha-beta T2 = 0.2093928278D+00 E2= -0.8038266691D+00 beta-beta T2 = 0.4170021808D-01 E2= -0.1585913405D+00 ANorm= 0.1137010670D+01 E2 = -0.1121009350D+01 EUMP2 = -0.52503898082034D+03 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19118896. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 24. 21 vectors produced by pass 0 Test12= 8.98D-15 4.17D-09 XBig12= 8.18D+00 1.86D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.98D-15 4.17D-09 XBig12= 6.54D-01 2.07D-01. 21 vectors produced by pass 2 Test12= 8.98D-15 4.17D-09 XBig12= 2.12D-02 3.70D-02. 21 vectors produced by pass 3 Test12= 8.98D-15 4.17D-09 XBig12= 9.31D-04 7.19D-03. 21 vectors produced by pass 4 Test12= 8.98D-15 4.17D-09 XBig12= 1.47D-05 8.73D-04. 21 vectors produced by pass 5 Test12= 8.98D-15 4.17D-09 XBig12= 1.49D-07 7.16D-05. 21 vectors produced by pass 6 Test12= 8.98D-15 4.17D-09 XBig12= 1.22D-09 5.62D-06. 10 vectors produced by pass 7 Test12= 8.98D-15 4.17D-09 XBig12= 6.71D-12 5.58D-07. 3 vectors produced by pass 8 Test12= 8.98D-15 4.17D-09 XBig12= 3.43D-14 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.19D-16 Solved reduced A of dimension 160 with 24 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 9296672 In DefCFB: NBatch= 1 ICI= 28 ICA= 77 LFMax= 20 Large arrays: LIAPS= 95079600 LIARS= 23769900 words. Semi-Direct transformation. ModeAB= 2 MOrb= 28 LenV= 33191753 LASXX= 12949419 LTotXX= 12949419 LenRXX= 12949419 LTotAB= 13382194 MaxLAS= 16361100 LenRXY= 16361100 NonZer= 25898838 LenScr= 39611904 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 68922423 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 28. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4170021808D-01 E2= -0.1585913405D+00 alpha-beta T2 = 0.2093928278D+00 E2= -0.8038266691D+00 beta-beta T2 = 0.4170021808D-01 E2= -0.1585913405D+00 ANorm= 0.1607975910D+01 E2 = -0.1121009350D+01 EUMP2 = -0.52503898082034D+03 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.07D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=3.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.89D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.02D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.07D-06 Max=6.96D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-06 Max=2.56D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.05D-07 Max=6.12D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.91D-08 Max=8.51D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.17D-08 Max=1.54D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-09 Max=3.07D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.64D-10 Max=5.46D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.93D-10 Max=2.73D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.62D-11 Max=2.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. 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. 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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. R2 and R3 integrals will be kept in memory, NReq= 31794790. DD1Dir will call FoFMem 4 times, MxPair= 204 NAB= 406 NAA= 0 NBB= 0. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -26.32593 -26.32549 -26.32547 -20.50042 -20.49754 Alpha occ. eigenvalues -- -11.48634 -11.34787 -1.70017 -1.60842 -1.60803 Alpha occ. eigenvalues -- -1.36623 -1.26974 -0.97309 -0.83595 -0.79432 Alpha occ. eigenvalues -- -0.79269 -0.68880 -0.68745 -0.68173 -0.64006 Alpha occ. eigenvalues -- -0.63953 -0.62674 -0.60451 -0.59182 -0.54594 Alpha occ. eigenvalues -- -0.41286 -0.40580 -0.38843 Alpha virt. eigenvalues -- 0.21084 0.37940 0.45027 0.45152 0.45456 Alpha virt. eigenvalues -- 0.53638 0.66363 0.69852 0.74850 0.79719 Alpha virt. eigenvalues -- 0.84254 0.84762 0.92027 0.95629 1.08936 Alpha virt. eigenvalues -- 1.12895 1.16709 1.24894 1.28212 1.33662 Alpha virt. eigenvalues -- 1.34426 1.36315 1.41156 1.42740 1.45504 Alpha virt. eigenvalues -- 1.61191 1.63418 1.64883 1.66695 1.67865 Alpha virt. eigenvalues -- 1.68310 1.69995 1.72594 1.72646 1.90974 Alpha virt. eigenvalues -- 1.91877 1.95399 2.00150 2.02118 2.08591 Alpha virt. eigenvalues -- 2.12860 2.14890 2.15616 2.17388 2.19990 Alpha virt. eigenvalues -- 2.21603 2.24130 2.27836 2.29444 2.35713 Alpha virt. eigenvalues -- 2.38371 2.38862 2.39705 2.43121 2.56670 Alpha virt. eigenvalues -- 2.57969 2.62451 2.72136 2.79571 2.98310 Alpha virt. eigenvalues -- 3.03767 3.06635 3.13091 3.23164 3.28087 Alpha virt. eigenvalues -- 3.33726 3.39660 3.40799 3.50255 3.53060 Alpha virt. eigenvalues -- 4.26391 4.55679 4.64998 4.74655 4.95496 Alpha virt. eigenvalues -- 5.12859 5.88746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.029966 0.349445 -0.092547 -0.091436 0.247493 0.256263 2 C 0.349445 4.087072 0.481359 0.496592 -0.023916 -0.025788 3 O -0.092547 0.481359 8.446272 -0.072519 0.001660 0.000993 4 O -0.091436 0.496592 -0.072519 8.420282 0.000782 0.001696 5 F 0.247493 -0.023916 0.001660 0.000782 9.235502 -0.031187 6 F 0.256263 -0.025788 0.000993 0.001696 -0.031187 9.221525 7 F 0.249063 -0.024998 0.001980 0.000870 -0.030802 -0.031519 7 1 C 0.249063 2 C -0.024998 3 O 0.001980 4 O 0.000870 5 F -0.030802 6 F -0.031519 7 F 9.232413 Mulliken charges: 1 1 C 1.051753 2 C 0.660234 3 O -0.767198 4 O -0.756267 5 F -0.399532 6 F -0.391982 7 F -0.397008 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.051753 2 C 0.660234 3 O -0.767198 4 O -0.756267 5 F -0.399532 6 F -0.391982 7 F -0.397008 APT charges: 1 1 C 1.727664 2 C 1.166888 3 O -1.003493 4 O -0.980812 5 F -0.633661 6 F -0.642320 7 F -0.634266 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.727664 2 C 1.166888 3 O -1.003493 4 O -0.980812 5 F -0.633661 6 F -0.642320 7 F -0.634266 Electronic spatial extent (au): = 598.7494 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7128 Y= 0.1995 Z= -0.0343 Tot= 5.7164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1342 YY= -47.8521 ZZ= -37.8288 XY= 0.0626 XZ= -0.0017 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1958 YY= -1.9137 ZZ= 8.1096 XY= 0.0626 XZ= -0.0017 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.4987 YYY= -1.3274 ZZZ= -0.4854 XYY= 17.9334 XXY= -0.6844 XXZ= 0.1335 XZZ= 3.1325 YZZ= 1.6652 YYZ= 0.5673 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7332 YYYY= -201.3109 ZZZZ= -94.1146 XXXY= 1.4781 XXXZ= -0.0843 YYYX= -0.8722 YYYZ= 0.0024 ZZZX= -0.5222 ZZZY= 0.0067 XXYY= -110.2997 XXZZ= -72.1807 YYZZ= -47.4568 XXYZ= -0.0165 YYXZ= 0.2524 ZZXY= 1.2962 N-N= 3.216978170912D+02 E-N=-1.901514586452D+03 KE= 5.223966904608D+02 Exact polarizability: 30.387 -0.374 42.349 -0.060 -0.009 23.688 Approx polarizability: 20.833 -0.288 31.384 -0.050 -0.002 19.639 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -26.5926 -9.2796 -0.0005 0.0004 0.0007 25.5600 Low frequencies --- 44.8656 255.7936 260.8188 Diagonal vibrational polarizability: 12.0443538 13.8185857 19.3976900 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 33.5270 255.7882 260.7789 Red. masses -- 16.8415 17.4774 17.4285 Frc consts -- 0.0112 0.6737 0.6983 IR Inten -- 0.2340 8.5794 6.3631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.01 0.11 -0.23 0.01 -0.13 -0.19 2 6 0.00 0.01 0.03 0.02 0.08 -0.07 -0.01 -0.10 -0.06 3 8 0.02 0.00 0.57 0.35 -0.05 0.29 -0.39 0.06 0.26 4 8 -0.01 0.00 -0.62 -0.25 -0.06 0.22 0.34 0.08 0.16 5 9 0.05 -0.28 -0.12 -0.63 -0.03 -0.05 -0.18 -0.06 -0.09 6 9 0.01 0.03 0.31 0.38 -0.04 -0.09 -0.38 0.04 -0.08 7 9 -0.06 0.24 -0.18 0.16 0.05 -0.10 0.61 0.05 -0.03 4 5 6 A A A Frequencies -- 398.8983 426.7650 509.8678 Red. masses -- 16.6116 17.1918 17.7700 Frc consts -- 1.5573 1.8448 2.7218 IR Inten -- 0.1786 0.3508 8.6785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 -0.31 2 6 0.33 -0.05 0.00 0.04 0.33 0.00 0.00 0.00 -0.27 3 8 0.42 -0.10 -0.01 0.43 0.19 -0.01 0.00 0.00 0.10 4 8 0.58 0.07 -0.01 -0.29 0.19 0.00 0.00 0.00 0.09 5 9 -0.31 0.02 0.11 0.08 -0.39 -0.23 0.04 0.38 -0.28 6 9 -0.35 0.06 0.00 -0.34 0.14 -0.07 -0.01 0.10 0.58 7 9 -0.34 -0.01 -0.10 0.13 -0.29 0.30 -0.03 -0.48 -0.09 7 8 9 A A A Frequencies -- 592.1241 711.4459 787.0964 Red. masses -- 17.3249 16.6393 13.0823 Frc consts -- 3.5789 4.9621 4.7752 IR Inten -- 0.8111 57.4691 26.3846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.32 0.00 0.41 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.24 0.00 0.28 0.01 0.01 -0.02 0.00 0.90 3 8 0.24 0.18 0.00 -0.18 0.27 0.00 0.01 -0.02 -0.20 4 8 -0.26 0.16 0.00 -0.17 -0.27 0.00 0.00 0.02 -0.19 5 9 0.11 0.20 0.32 -0.06 -0.17 0.38 -0.14 0.10 -0.16 6 9 -0.25 -0.49 0.08 -0.03 0.43 -0.04 0.02 0.03 0.05 7 9 0.16 0.05 -0.41 -0.05 -0.25 -0.34 0.13 -0.13 -0.12 10 11 12 A A A Frequencies -- 825.6491 1160.1987 1201.8835 Red. masses -- 15.3982 13.0717 12.9909 Frc consts -- 6.1846 10.3669 11.0564 IR Inten -- 86.5523 365.0782 361.6633 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.01 -0.02 0.90 -0.08 0.92 0.02 2 6 0.58 0.01 0.04 0.00 0.00 -0.17 -0.02 -0.05 0.00 3 8 -0.10 0.44 -0.01 0.00 -0.01 0.03 -0.02 0.01 0.00 4 8 -0.07 -0.46 -0.01 0.00 0.01 0.03 0.06 -0.07 0.00 5 9 -0.08 0.12 -0.26 -0.10 0.09 -0.25 0.05 -0.10 0.09 6 9 -0.09 -0.27 0.03 0.01 0.03 -0.06 -0.09 -0.26 0.02 7 9 -0.07 0.16 0.22 0.09 -0.11 -0.21 0.08 -0.15 -0.12 13 14 15 A A A Frequencies -- 1239.3575 1455.1160 1803.6692 Red. masses -- 13.5751 13.1222 12.9557 Frc consts -- 12.2854 16.3701 24.8328 IR Inten -- 299.7152 26.8271 643.2325 Atom AN X Y Z X Y Z X Y Z 1 6 0.80 0.11 -0.01 -0.47 0.01 -0.01 0.01 0.00 0.00 2 6 0.18 0.00 0.00 0.72 0.03 0.00 -0.04 0.87 0.00 3 8 -0.15 -0.31 0.00 -0.19 -0.30 0.00 -0.12 -0.31 0.00 4 8 -0.16 0.30 0.00 -0.20 0.28 0.00 0.15 -0.32 0.00 5 9 -0.11 0.04 -0.10 0.06 -0.03 0.05 0.00 0.00 0.00 6 9 -0.14 -0.16 0.01 0.06 0.06 0.00 -0.01 -0.01 0.00 7 9 -0.11 0.06 0.09 0.06 -0.04 -0.04 0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 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 9 and mass 18.99840 Molecular mass: 112.98504 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 471.770798 710.051403 859.119644 X 1.000000 -0.000885 0.000177 Y 0.000885 1.000000 0.000004 Z -0.000177 -0.000003 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18359 0.12198 0.10082 Rotational constants (GHZ): 3.82546 2.54171 2.10069 Zero-point vibrational energy 69755.2 (Joules/Mol) 16.67190 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.24 368.02 375.20 573.92 614.02 (Kelvin) 733.59 851.93 1023.61 1132.45 1187.92 1669.27 1729.24 1783.16 2093.58 2595.07 Zero-point correction= 0.026568 (Hartree/Particle) Thermal correction to Energy= 0.032516 Thermal correction to Enthalpy= 0.033460 Thermal correction to Gibbs Free Energy= -0.004535 Sum of electronic and zero-point Energies= -525.012412 Sum of electronic and thermal Energies= -525.006465 Sum of electronic and thermal Enthalpies= -525.005520 Sum of electronic and thermal Free Energies= -525.043516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.404 19.421 79.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.082 Rotational 0.889 2.981 27.156 Vibrational 18.627 13.460 12.730 Vibration 1 0.594 1.983 5.609 Vibration 2 0.666 1.753 1.690 Vibration 3 0.669 1.744 1.657 Vibration 4 0.765 1.472 0.967 Vibration 5 0.788 1.412 0.869 Vibration 6 0.865 1.228 0.634 Vibration 7 0.950 1.049 0.463 Q Log10(Q) Ln(Q) Total Bot 0.121880D+03 2.085932 4.803035 Total V=0 0.202538D+15 14.306507 32.941949 Vib (Bot) 0.134450D-10 -10.871439 -25.032412 Vib (Bot) 1 0.617410D+01 0.790574 1.820363 Vib (Bot) 2 0.760908D+00 -0.118668 -0.273243 Vib (Bot) 3 0.744528D+00 -0.128119 -0.295004 Vib (Bot) 4 0.447182D+00 -0.349516 -0.804790 Vib (Bot) 5 0.409306D+00 -0.387952 -0.893291 Vib (Bot) 6 0.319511D+00 -0.495514 -1.140964 Vib (Bot) 7 0.254217D+00 -0.594795 -1.369567 Vib (V=0) 0.223427D+02 1.349136 3.106501 Vib (V=0) 1 0.669431D+01 0.825706 1.901258 Vib (V=0) 2 0.141048D+01 0.149368 0.343933 Vib (V=0) 3 0.139684D+01 0.145147 0.334213 Vib (V=0) 4 0.117080D+01 0.068482 0.157687 Vib (V=0) 5 0.114617D+01 0.059248 0.136423 Vib (V=0) 6 0.109337D+01 0.038767 0.089264 Vib (V=0) 7 0.106092D+01 0.025681 0.059132 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.472048D+08 7.673987 17.670007 Rotational 0.192036D+06 5.283384 12.165440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048692 0.000037760 -0.000017921 2 6 0.000047738 0.000028674 -0.000010356 3 8 -0.000008851 0.000047693 0.000012218 4 8 -0.000039152 0.000012038 0.000008468 5 9 -0.000014360 -0.000042892 -0.000011677 6 9 0.000014110 -0.000044296 0.000012706 7 9 0.000049208 -0.000038977 0.000006563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049208 RMS 0.000030912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045460 RMS 0.000016464 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 --- 0.00073 0.07363 0.11355 0.13825 0.20421 Eigenvalues --- 0.21516 0.22625 0.24312 0.28626 0.34445 Eigenvalues --- 0.36106 0.38723 0.51893 0.64624 0.78034 Angle between quadratic step and forces= 64.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013880 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93082 0.00001 0.00000 0.00004 0.00004 2.93087 R2 2.57667 -0.00003 0.00000 -0.00009 -0.00009 2.57658 R3 2.56182 -0.00001 0.00000 -0.00006 -0.00006 2.56176 R4 2.57273 0.00005 0.00000 0.00015 0.00015 2.57288 R5 2.37646 0.00000 0.00000 -0.00002 -0.00002 2.37645 R6 2.37161 0.00004 0.00000 0.00007 0.00007 2.37167 A1 1.93835 -0.00001 0.00000 0.00000 0.00000 1.93834 A2 1.99535 -0.00001 0.00000 -0.00002 -0.00002 1.99533 A3 1.95141 0.00000 0.00000 -0.00002 -0.00002 1.95139 A4 1.85744 0.00001 0.00000 0.00007 0.00007 1.85751 A5 1.85578 0.00000 0.00000 -0.00003 -0.00003 1.85575 A6 1.85709 0.00001 0.00000 0.00000 0.00000 1.85709 A7 1.96460 0.00002 0.00000 0.00013 0.00013 1.96473 A8 2.01903 -0.00002 0.00000 -0.00012 -0.00012 2.01891 A9 2.29943 0.00000 0.00000 -0.00001 -0.00001 2.29942 D1 -1.13033 0.00000 0.00000 -0.00015 -0.00015 -1.13048 D2 1.99590 0.00000 0.00000 -0.00020 -0.00020 1.99570 D3 3.05089 0.00000 0.00000 -0.00023 -0.00023 3.05066 D4 -0.10607 0.00000 0.00000 -0.00028 -0.00028 -0.10634 D5 0.93947 0.00000 0.00000 -0.00020 -0.00020 0.93927 D6 -2.21749 0.00000 0.00000 -0.00025 -0.00025 -2.21773 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-9.989304D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5509 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3635 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3557 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3614 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2576 -DE/DX = 0.0 ! ! R6 R(2,4) 1.255 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0591 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.325 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.8073 -DE/DX = 0.0 ! ! A4 A(5,1,6) 106.4234 -DE/DX = 0.0 ! ! A5 A(5,1,7) 106.3284 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.4034 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5632 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.6817 -DE/DX = 0.0 ! ! A9 A(3,2,4) 131.7476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -64.7631 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 114.3567 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 174.803 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -6.0772 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 53.8276 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1066 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:31:36 2019.