Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350729/Gau-4682.inp" -scrdir="/scratch/webmo-13362/350729/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4683. 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 20-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; ---------------- Trichloroacetate ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 1.6341 B2 1.24589 B3 1.24408 B4 1.78624 B5 1.79394 B6 1.79394 A1 110.90099 A2 114.11647 A3 113.72128 A4 109.36486 A5 109.36486 D1 180. D2 180. D3 -59.14655 D4 59.14655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6341 estimate D2E/DX2 ! ! R2 R(1,5) 1.7862 estimate D2E/DX2 ! ! R3 R(1,6) 1.7939 estimate D2E/DX2 ! ! R4 R(1,7) 1.7939 estimate D2E/DX2 ! ! R5 R(2,3) 1.2459 estimate D2E/DX2 ! ! R6 R(2,4) 1.2441 estimate D2E/DX2 ! ! A1 A(2,1,5) 113.7213 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.3649 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.3649 estimate D2E/DX2 ! ! A4 A(5,1,6) 108.0328 estimate D2E/DX2 ! ! A5 A(5,1,7) 108.0328 estimate D2E/DX2 ! ! A6 A(6,1,7) 108.1751 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.901 estimate D2E/DX2 ! ! A8 A(1,2,4) 114.1165 estimate D2E/DX2 ! ! A9 A(3,2,4) 134.9825 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -59.1466 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 120.8534 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 59.1466 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -120.8534 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 1.634102 3 8 0 1.163904 0.000000 2.078577 4 8 0 -1.135490 0.000000 2.142423 5 17 0 -1.635327 0.000000 -0.718583 6 17 0 0.867965 1.452941 -0.594841 7 17 0 0.867965 -1.452941 -0.594841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.634102 0.000000 3 O 2.382258 1.245885 0.000000 4 O 2.424730 1.244077 2.300281 0.000000 5 Cl 1.786240 2.865208 3.957246 2.904340 0.000000 6 Cl 1.793944 2.798676 3.057086 3.690187 2.897036 7 Cl 1.793944 2.798676 3.057086 3.690187 2.897036 6 7 6 Cl 0.000000 7 Cl 2.905882 0.000000 Stoichiometry C2Cl3O2(1-) Framework group CS[SG(C2ClO2),X(Cl2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139530 0.031453 0.000000 2 6 0 -1.492579 -0.049225 0.000000 3 8 0 -1.879048 -1.233654 0.000000 4 8 0 -2.056341 1.059784 0.000000 5 17 0 0.776498 1.700263 0.000000 6 17 0 0.776498 -0.806085 1.452941 7 17 0 0.776498 -0.806085 -1.452941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5069437 1.3918570 1.2534774 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 523.3891143346 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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 0.139530 0.031453 0.000000 2 C 2 1.9255 1.100 -1.492579 -0.049225 0.000000 3 O 3 1.7500 1.100 -1.879048 -1.233654 0.000000 4 O 4 1.7500 1.100 -2.056341 1.059784 0.000000 5 Cl 5 1.9735 1.100 0.776498 1.700263 0.000000 6 Cl 6 1.9735 1.100 0.776498 -0.806085 1.452941 7 Cl 7 1.9735 1.100 0.776498 -0.806085 -1.452941 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 4.68D-03 NBF= 77 40 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 77 40 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3036108. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 761 385. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 416 412. Error on total polarization charges = 0.00948 SCF Done: E(RHF) = -1604.01503618 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0008 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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: 20 117 NBasis= 117 NAE= 40 NBE= 40 NFC= 19 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 20 to 40 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4804507681D-01 E2= -0.1416330621D+00 alpha-beta T2 = 0.2448737232D+00 E2= -0.7322920808D+00 beta-beta T2 = 0.4804507681D-01 E2= -0.1416330621D+00 ANorm= 0.1157999947D+01 E2 = -0.1015558205D+01 EUMP2 = -0.16050305943807D+04 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=5.52D-03 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.14D-03 Max=2.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.01D-04 Max=7.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=2.07D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.78D-05 Max=5.80D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=2.69D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.80D-06 Max=6.76D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.66D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.23D-07 Max=9.97D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-07 Max=2.97D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.04D-08 Max=6.43D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.32D-08 Max=2.05D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.44D-09 Max=3.97D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.10D-10 Max=9.06D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.22D-10 Max=1.46D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.58D-11 Max=6.15D-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') (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 -- -104.83886-104.83886-104.83597 -20.50987 -20.50569 Alpha occ. eigenvalues -- -11.41479 -11.36463 -10.57271 -10.57270 -10.56978 Alpha occ. eigenvalues -- -8.04203 -8.04202 -8.03912 -8.03850 -8.03849 Alpha occ. eigenvalues -- -8.03839 -8.03839 -8.03564 -8.03546 -1.38067 Alpha occ. eigenvalues -- -1.28673 -1.21751 -1.09789 -1.09499 -0.86869 Alpha occ. eigenvalues -- -0.71234 -0.64990 -0.62259 -0.61947 -0.58720 Alpha occ. eigenvalues -- -0.55401 -0.49872 -0.48738 -0.48707 -0.45667 Alpha occ. eigenvalues -- -0.45020 -0.43727 -0.40961 -0.39767 -0.38874 Alpha virt. eigenvalues -- 0.13555 0.16281 0.19620 0.28270 0.35394 Alpha virt. eigenvalues -- 0.44646 0.49730 0.50765 0.54083 0.56845 Alpha virt. eigenvalues -- 0.61085 0.61944 0.63181 0.64605 0.66473 Alpha virt. eigenvalues -- 0.68943 0.70408 0.70651 0.73683 0.79172 Alpha virt. eigenvalues -- 0.83168 0.83803 0.85652 0.87619 0.95478 Alpha virt. eigenvalues -- 1.00928 1.07958 1.08966 1.12286 1.13233 Alpha virt. eigenvalues -- 1.14475 1.14659 1.15114 1.15629 1.18325 Alpha virt. eigenvalues -- 1.18699 1.22997 1.26813 1.30857 1.32722 Alpha virt. eigenvalues -- 1.35285 1.37203 1.37319 1.42315 1.46910 Alpha virt. eigenvalues -- 1.50984 1.55045 1.60041 1.74083 1.82893 Alpha virt. eigenvalues -- 1.83692 1.97819 1.99744 2.10267 2.12197 Alpha virt. eigenvalues -- 2.15308 2.16028 2.25595 2.29179 2.31464 Alpha virt. eigenvalues -- 2.40423 2.44876 2.47435 2.73964 2.75003 Alpha virt. eigenvalues -- 3.11789 3.18409 3.26171 3.32022 3.49319 Alpha virt. eigenvalues -- 4.28161 4.40541 4.71847 4.72820 4.73184 Alpha virt. eigenvalues -- 4.76033 4.84353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.900799 0.205932 -0.138918 -0.120881 0.166960 0.170350 2 C 0.205932 4.052891 0.506731 0.534919 -0.038858 -0.041143 3 O -0.138918 0.506731 8.414367 -0.069357 0.003092 0.006814 4 O -0.120881 0.534919 -0.069357 8.360853 0.007514 0.002477 5 Cl 0.166960 -0.038858 0.003092 0.007514 17.008443 -0.074939 6 Cl 0.170350 -0.041143 0.006814 0.002477 -0.074939 17.023676 7 Cl 0.170350 -0.041143 0.006814 0.002477 -0.074939 -0.076601 7 1 C 0.170350 2 C -0.041143 3 O 0.006814 4 O 0.002477 5 Cl -0.074939 6 Cl -0.076601 7 Cl 17.023676 Mulliken charges: 1 1 C -0.354591 2 C 0.820673 3 O -0.729542 4 O -0.718001 5 Cl 0.002728 6 Cl -0.010633 7 Cl -0.010633 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.354591 2 C 0.820673 3 O -0.729542 4 O -0.718001 5 Cl 0.002728 6 Cl -0.010633 7 Cl -0.010633 Electronic spatial extent (au): = 1126.2198 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.0257 Y= 0.4692 Z= 0.0000 Tot= 7.0414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4057 YY= -71.8090 ZZ= -62.3111 XY= -0.5054 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5638 YY= 0.0329 ZZ= 9.5308 XY= -0.5054 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.2434 YYY= 4.2916 ZZZ= 0.0000 XYY= 17.7971 XXY= -0.4605 XXZ= 0.0000 XZZ= -0.5625 YZZ= -2.0245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -637.9158 YYYY= -478.8490 ZZZZ= -375.0474 XXXY= -3.5410 XXXZ= 0.0000 YYYX= -4.6182 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.1338 XXZZ= -151.8361 YYZZ= -140.8888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.8308 N-N= 5.233891143346D+02 E-N=-4.875418854595D+03 KE= 1.602706308699D+03 Symmetry A' KE= 1.088007732860D+03 Symmetry A" KE= 5.146985758385D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212583 0.000000000 -0.000696042 2 6 -0.001150858 0.000000000 -0.017770324 3 8 0.000520795 0.000000000 0.006069335 4 8 0.000860951 0.000000000 0.005629791 5 17 0.002053318 0.000000000 0.002413461 6 17 -0.001035811 -0.001438368 0.002176890 7 17 -0.001035811 0.001438368 0.002176890 ------------------------------------------------------------------- Cartesian Forces: Max 0.017770324 RMS 0.004434629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008605200 RMS 0.003169465 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 0.00230 0.10366 0.11215 0.21578 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26600 0.26600 0.27231 0.84776 0.85464 RFO step: Lambda=-8.33077101D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01277132 RMS(Int)= 0.00012353 Iteration 2 RMS(Cart)= 0.00012284 RMS(Int)= 0.00002282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002282 ClnCor: largest displacement from symmetrization is 1.37D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08800 -0.00607 0.00000 -0.02803 -0.02803 3.05997 R2 3.37551 -0.00286 0.00000 -0.01047 -0.01047 3.36504 R3 3.39006 -0.00238 0.00000 -0.00893 -0.00893 3.38113 R4 3.39006 -0.00238 0.00000 -0.00893 -0.00893 3.38113 R5 2.35438 0.00263 0.00000 0.00310 0.00310 2.35749 R6 2.35097 0.00153 0.00000 0.00179 0.00179 2.35276 A1 1.98481 -0.00205 0.00000 -0.00849 -0.00853 1.97628 A2 1.90878 -0.00246 0.00000 -0.00966 -0.00970 1.89908 A3 1.90878 -0.00246 0.00000 -0.00966 -0.00970 1.89908 A4 1.88553 0.00238 0.00000 0.00922 0.00918 1.89471 A5 1.88553 0.00238 0.00000 0.00922 0.00918 1.89471 A6 1.88801 0.00254 0.00000 0.01077 0.01073 1.89874 A7 1.93559 0.00437 0.00000 0.01743 0.01743 1.95302 A8 1.99171 0.00423 0.00000 0.01688 0.01688 2.00859 A9 2.35589 -0.00861 0.00000 -0.03431 -0.03431 2.32158 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03230 -0.00010 0.00000 -0.00085 -0.00085 -1.03315 D4 2.10929 -0.00010 0.00000 -0.00085 -0.00085 2.10844 D5 1.03230 0.00010 0.00000 0.00085 0.00085 1.03315 D6 -2.10929 0.00010 0.00000 0.00085 0.00085 -2.10844 Item Value Threshold Converged? Maximum Force 0.008605 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.040967 0.001800 NO RMS Displacement 0.012827 0.001200 NO Predicted change in Energy=-4.179512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000096 0.000000 -0.006846 2 6 0 0.000112 0.000000 1.612423 3 8 0 1.157621 0.000000 2.077717 4 8 0 -1.127491 0.000000 2.140247 5 17 0 -1.636215 0.000000 -0.709255 6 17 0 0.867447 1.454721 -0.583725 7 17 0 0.867447 -1.454721 -0.583725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.619269 0.000000 3 O 2.384380 1.247528 0.000000 4 O 2.425172 1.245025 2.285968 0.000000 5 Cl 1.780701 2.840380 3.946231 2.894557 0.000000 6 Cl 1.789218 2.773364 3.046915 3.676413 2.898326 7 Cl 1.789218 2.773364 3.046915 3.676413 2.898326 6 7 6 Cl 0.000000 7 Cl 2.909443 0.000000 Stoichiometry C2Cl3O2(1-) Framework group CS[SG(C2ClO2),X(Cl2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150673 0.031790 0.000000 2 6 0 -1.466563 -0.049311 0.000000 3 8 0 -1.873311 -1.228669 0.000000 4 8 0 -2.050191 1.050446 0.000000 5 17 0 0.770262 1.701223 0.000000 6 17 0 0.770262 -0.805584 1.454721 7 17 0 0.770262 -0.805584 -1.454721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5081381 1.3999868 1.2631843 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.6303964523 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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 0.150673 0.031790 0.000000 2 C 2 1.9255 1.100 -1.466563 -0.049311 0.000000 3 O 3 1.7500 1.100 -1.873311 -1.228669 0.000000 4 O 4 1.7500 1.100 -2.050191 1.050446 0.000000 5 Cl 5 1.9735 1.100 0.770262 1.701223 0.000000 6 Cl 6 1.9735 1.100 0.770262 -0.805584 1.454721 7 Cl 7 1.9735 1.100 0.770262 -0.805584 -1.454721 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 4.79D-03 NBF= 77 40 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 77 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/350729/Gau-4683.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000316 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (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") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. 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= 3066363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 668. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 358 120. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-13 for 414 412. Error on total polarization charges = 0.00945 SCF Done: E(RHF) = -1604.01586614 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0008 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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: 20 117 NBasis= 117 NAE= 40 NBE= 40 NFC= 19 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 20 to 40 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4797342876D-01 E2= -0.1416368034D+00 alpha-beta T2 = 0.2443076861D+00 E2= -0.7319857415D+00 beta-beta T2 = 0.4797342876D-01 E2= -0.1416368034D+00 ANorm= 0.1157693631D+01 E2 = -0.1015259348D+01 EUMP2 = -0.16050311254883D+04 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=5.50D-03 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-03 Max=2.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.96D-04 Max=7.07D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.76D-04 Max=2.06D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.73D-05 Max=5.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.65D-05 Max=2.71D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.72D-06 Max=6.71D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.64D-06 Max=2.68D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.12D-07 Max=9.03D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=3.21D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.01D-08 Max=6.47D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-08 Max=1.91D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.56D-09 Max=4.45D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.33D-10 Max=8.64D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.23D-10 Max=1.61D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.54D-11 Max=6.26D-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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178883 0.000000000 0.002574031 2 6 -0.000225529 0.000000000 -0.007830517 3 8 0.002625812 0.000000000 0.001962049 4 8 -0.002399065 0.000000000 0.002201638 5 17 0.001324244 0.000000000 0.000548133 6 17 -0.000573289 -0.000870805 0.000272333 7 17 -0.000573289 0.000870805 0.000272333 ------------------------------------------------------------------- Cartesian Forces: Max 0.007830517 RMS 0.002112875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003667302 RMS 0.001390757 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= -5.31D-04 DEPred=-4.18D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 5.0454D-01 1.7443D-01 Trust test= 1.27D+00 RLast= 5.81D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.10539 0.11372 0.14475 Eigenvalues --- 0.24524 0.25000 0.25000 0.25000 0.26016 Eigenvalues --- 0.26600 0.26978 0.28873 0.84434 0.86070 RFO step: Lambda=-1.00032000D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.33956. Iteration 1 RMS(Cart)= 0.00650174 RMS(Int)= 0.00001561 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05997 -0.00367 -0.00952 -0.01615 -0.02567 3.03431 R2 3.36504 -0.00144 -0.00355 -0.00467 -0.00822 3.35682 R3 3.38113 -0.00107 -0.00303 -0.00330 -0.00634 3.37480 R4 3.38113 -0.00107 -0.00303 -0.00330 -0.00634 3.37480 R5 2.35749 0.00315 0.00105 0.00429 0.00534 2.36283 R6 2.35276 0.00312 0.00061 0.00450 0.00511 2.35786 A1 1.97628 0.00007 -0.00290 0.00229 -0.00062 1.97566 A2 1.89908 0.00011 -0.00329 0.00289 -0.00042 1.89866 A3 1.89908 0.00011 -0.00329 0.00289 -0.00042 1.89866 A4 1.89471 -0.00012 0.00312 -0.00284 0.00026 1.89497 A5 1.89471 -0.00012 0.00312 -0.00284 0.00026 1.89497 A6 1.89874 -0.00006 0.00364 -0.00262 0.00100 1.89974 A7 1.95302 0.00063 0.00592 -0.00070 0.00522 1.95824 A8 2.00859 0.00080 0.00573 0.00033 0.00606 2.01465 A9 2.32158 -0.00143 -0.01165 0.00036 -0.01129 2.31030 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03315 -0.00002 -0.00029 -0.00008 -0.00036 -1.03351 D4 2.10844 -0.00002 -0.00029 -0.00008 -0.00036 2.10808 D5 1.03315 0.00002 0.00029 0.00008 0.00036 1.03351 D6 -2.10844 0.00002 0.00029 0.00008 0.00036 -2.10808 Item Value Threshold Converged? Maximum Force 0.003667 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.020451 0.001800 NO RMS Displacement 0.006501 0.001200 NO Predicted change in Energy=-9.098156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000158 0.000000 -0.004085 2 6 0 -0.000183 0.000000 1.601601 3 8 0 1.157392 0.000000 2.074258 4 8 0 -1.127124 0.000000 2.137162 5 17 0 -1.632435 0.000000 -0.704128 6 17 0 0.865604 1.452517 -0.578986 7 17 0 0.865604 -1.452517 -0.578986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.605686 0.000000 3 O 2.378803 1.250354 0.000000 4 O 2.419856 1.247726 2.285382 0.000000 5 Cl 1.776350 2.825001 3.937330 2.885874 0.000000 6 Cl 1.785865 2.759411 3.038856 3.668546 2.892346 7 Cl 1.785865 2.759411 3.038856 3.668546 2.892346 6 7 6 Cl 0.000000 7 Cl 2.905033 0.000000 Stoichiometry C2Cl3O2(1-) Framework group CS[SG(C2ClO2),X(Cl2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149785 0.031695 0.000000 2 6 0 -1.453907 -0.048303 0.000000 3 8 0 -1.868055 -1.228077 0.000000 4 8 0 -2.045182 1.050430 0.000000 5 17 0 0.767267 1.697268 0.000000 6 17 0 0.767267 -0.803904 1.452517 7 17 0 0.767267 -0.803904 -1.452517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5132868 1.4078365 1.2703485 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 525.8025571362 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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 0.149785 0.031695 0.000000 2 C 2 1.9255 1.100 -1.453907 -0.048303 0.000000 3 O 3 1.7500 1.100 -1.868055 -1.228077 0.000000 4 O 4 1.7500 1.100 -2.045182 1.050430 0.000000 5 Cl 5 1.9735 1.100 0.767267 1.697268 0.000000 6 Cl 6 1.9735 1.100 0.767267 -0.803904 1.452517 7 Cl 7 1.9735 1.100 0.767267 -0.803904 -1.452517 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 4.83D-03 NBF= 77 40 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 77 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/350729/Gau-4683.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (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") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. 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= 3042147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 402 106. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-11 for 418 416. Error on total polarization charges = 0.00942 SCF Done: E(RHF) = -1604.01574024 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0008 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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: 20 117 NBasis= 117 NAE= 40 NBE= 40 NFC= 19 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 20 to 40 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4797026275D-01 E2= -0.1417150374D+00 alpha-beta T2 = 0.2440925836D+00 E2= -0.7320471142D+00 beta-beta T2 = 0.4797026275D-01 E2= -0.1417150374D+00 ANorm= 0.1157597991D+01 E2 = -0.1015477189D+01 EUMP2 = -0.16050312174319D+04 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=5.50D-03 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-03 Max=2.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.96D-04 Max=7.13D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.75D-04 Max=2.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.69D-05 Max=5.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.64D-05 Max=2.72D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.72D-06 Max=6.67D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.65D-06 Max=2.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.15D-07 Max=8.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-07 Max=3.23D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.93D-08 Max=6.08D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-08 Max=1.81D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.58D-09 Max=4.48D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.30D-10 Max=8.18D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.19D-10 Max=1.59D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.39D-11 Max=5.78D-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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055590 0.000000000 0.001315488 2 6 0.000053272 0.000000000 -0.001088459 3 8 0.000669186 0.000000000 0.000313353 4 8 -0.000626600 0.000000000 0.000440763 5 17 -0.000513366 0.000000000 -0.000358893 6 17 0.000236549 0.000448451 -0.000311126 7 17 0.000236549 -0.000448451 -0.000311126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315488 RMS 0.000495415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771850 RMS 0.000351722 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.19D-05 DEPred=-9.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 5.0454D-01 9.7449D-02 Trust test= 1.01D+00 RLast= 3.25D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.10551 0.11386 0.13966 Eigenvalues --- 0.24460 0.25000 0.25000 0.25008 0.26600 Eigenvalues --- 0.26920 0.28644 0.29166 0.82091 0.85374 RFO step: Lambda=-6.93428979D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03161. Iteration 1 RMS(Cart)= 0.00084603 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 6.81D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03431 -0.00033 -0.00081 -0.00179 -0.00260 3.03171 R2 3.35682 0.00060 -0.00026 0.00216 0.00190 3.35872 R3 3.37480 0.00058 -0.00020 0.00215 0.00195 3.37674 R4 3.37480 0.00058 -0.00020 0.00215 0.00195 3.37674 R5 2.36283 0.00072 0.00017 0.00087 0.00103 2.36386 R6 2.35786 0.00077 0.00016 0.00090 0.00106 2.35892 A1 1.97566 0.00030 -0.00002 0.00112 0.00110 1.97676 A2 1.89866 0.00017 -0.00001 0.00051 0.00049 1.89915 A3 1.89866 0.00017 -0.00001 0.00051 0.00049 1.89915 A4 1.89497 -0.00024 0.00001 -0.00080 -0.00079 1.89418 A5 1.89497 -0.00024 0.00001 -0.00080 -0.00079 1.89418 A6 1.89974 -0.00017 0.00003 -0.00059 -0.00056 1.89918 A7 1.95824 0.00003 0.00017 0.00036 0.00052 1.95876 A8 2.01465 0.00010 0.00019 0.00064 0.00084 2.01548 A9 2.31030 -0.00013 -0.00036 -0.00100 -0.00136 2.30894 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03351 0.00001 -0.00001 0.00007 0.00006 -1.03346 D4 2.10808 0.00001 -0.00001 0.00007 0.00006 2.10814 D5 1.03351 -0.00001 0.00001 -0.00007 -0.00006 1.03346 D6 -2.10808 -0.00001 0.00001 -0.00007 -0.00006 -2.10814 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.002024 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-3.563288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000031 0.000000 -0.003134 2 6 0 -0.000209 0.000000 1.601178 3 8 0 1.157674 0.000000 2.074529 4 8 0 -1.127154 0.000000 2.138037 5 17 0 -1.632852 0.000000 -0.705199 6 17 0 0.865794 1.453063 -0.579287 7 17 0 0.865794 -1.453063 -0.579287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604312 0.000000 3 O 2.378437 1.250901 0.000000 4 O 2.419714 1.248287 2.285710 0.000000 5 Cl 1.777357 2.825756 3.938772 2.887857 0.000000 6 Cl 1.786896 2.759670 3.039625 3.669752 2.893178 7 Cl 1.786896 2.759670 3.039625 3.669752 2.893178 6 7 6 Cl 0.000000 7 Cl 2.906126 0.000000 Stoichiometry C2Cl3O2(1-) Framework group CS[SG(C2ClO2),X(Cl2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148612 0.031871 0.000000 2 6 0 -1.453675 -0.048694 0.000000 3 8 0 -1.868151 -1.228933 0.000000 4 8 0 -2.046571 1.049803 0.000000 5 17 0 0.767611 1.697956 0.000000 6 17 0 0.767611 -0.803861 1.453063 7 17 0 0.767611 -0.803861 -1.453063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5124728 1.4067704 1.2696156 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 525.6350273907 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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 0.148612 0.031871 0.000000 2 C 2 1.9255 1.100 -1.453675 -0.048694 0.000000 3 O 3 1.7500 1.100 -1.868151 -1.228933 0.000000 4 O 4 1.7500 1.100 -2.046571 1.049803 0.000000 5 Cl 5 1.9735 1.100 0.767611 1.697956 0.000000 6 Cl 6 1.9735 1.100 0.767611 -0.803861 1.453063 7 Cl 7 1.9735 1.100 0.767611 -0.803861 -1.453063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 4.83D-03 NBF= 77 40 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 77 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/350729/Gau-4683.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000120 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (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") 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= 3042147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 865. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 648 455. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-10 for 417 415. Iteration 2 A*A^-1 deviation from unit magnitude is 7.11D-15 for 64. Iteration 2 A*A^-1 deviation from orthogonality is 4.32D-15 for 826 44. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 49. Iteration 2 A^-1*A deviation from orthogonality is 5.32D-16 for 527 216. Error on total polarization charges = 0.00942 SCF Done: E(RHF) = -1604.01565316 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0008 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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: 20 117 NBasis= 117 NAE= 40 NBE= 40 NFC= 19 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 20 to 40 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4798228196D-01 E2= -0.1417170437D+00 alpha-beta T2 = 0.2441943102D+00 E2= -0.7321346757D+00 beta-beta T2 = 0.4798228196D-01 E2= -0.1417170437D+00 ANorm= 0.1157652311D+01 E2 = -0.1015568763D+01 EUMP2 = -0.16050312219270D+04 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=5.51D-03 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-03 Max=2.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.97D-04 Max=7.14D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.76D-04 Max=2.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.70D-05 Max=5.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.64D-05 Max=2.73D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.74D-06 Max=6.69D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.66D-06 Max=2.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.18D-07 Max=8.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-07 Max=3.21D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.93D-08 Max=6.07D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-08 Max=1.83D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.58D-09 Max=4.47D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.31D-10 Max=8.24D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.19D-10 Max=1.59D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.40D-11 Max=5.75D-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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006376 0.000000000 0.000502487 2 6 0.000045830 0.000000000 -0.000070528 3 8 0.000102689 0.000000000 -0.000095036 4 8 -0.000083641 0.000000000 -0.000044952 5 17 -0.000153707 0.000000000 -0.000067759 6 17 0.000041227 0.000108264 -0.000112106 7 17 0.000041227 -0.000108264 -0.000112106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502487 RMS 0.000132449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210967 RMS 0.000097239 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.50D-06 DEPred=-3.56D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-03 DXNew= 5.0454D-01 1.5368D-02 Trust test= 1.26D+00 RLast= 5.12D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.10535 0.11352 0.12801 Eigenvalues --- 0.22053 0.24928 0.25000 0.25006 0.25685 Eigenvalues --- 0.26600 0.26992 0.31160 0.83460 0.85285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.37245033D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27395 -0.27395 Iteration 1 RMS(Cart)= 0.00040786 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.09D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03171 -0.00021 -0.00071 -0.00084 -0.00155 3.03016 R2 3.35872 0.00016 0.00052 0.00029 0.00081 3.35953 R3 3.37674 0.00015 0.00053 0.00026 0.00079 3.37754 R4 3.37674 0.00015 0.00053 0.00026 0.00079 3.37754 R5 2.36386 0.00004 0.00028 -0.00014 0.00014 2.36400 R6 2.35892 0.00007 0.00029 -0.00011 0.00018 2.35910 A1 1.97676 0.00005 0.00030 -0.00008 0.00022 1.97698 A2 1.89915 0.00009 0.00013 0.00029 0.00042 1.89957 A3 1.89915 0.00009 0.00013 0.00029 0.00042 1.89957 A4 1.89418 -0.00008 -0.00022 -0.00017 -0.00039 1.89379 A5 1.89418 -0.00008 -0.00022 -0.00017 -0.00039 1.89379 A6 1.89918 -0.00008 -0.00015 -0.00015 -0.00030 1.89888 A7 1.95876 -0.00007 0.00014 -0.00032 -0.00017 1.95859 A8 2.01548 -0.00009 0.00023 -0.00051 -0.00028 2.01520 A9 2.30894 0.00016 -0.00037 0.00083 0.00045 2.30939 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03346 -0.00001 0.00002 -0.00007 -0.00006 -1.03352 D4 2.10814 -0.00001 0.00002 -0.00007 -0.00006 2.10808 D5 1.03346 0.00001 -0.00002 0.00007 0.00006 1.03352 D6 -2.10814 0.00001 -0.00002 0.00007 0.00006 -2.10808 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-4.981668D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6043 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.7774 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.7869 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.7869 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.2509 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2483 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 113.26 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.8133 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 108.8133 -DE/DX = 0.0001 ! ! A4 A(5,1,6) 108.5285 -DE/DX = -0.0001 ! ! A5 A(5,1,7) 108.5285 -DE/DX = -0.0001 ! ! A6 A(6,1,7) 108.815 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 112.2288 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 115.4787 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 132.2925 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -59.2127 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 120.7873 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 59.2127 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -120.7873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000031 0.000000 -0.003134 2 6 0 -0.000209 0.000000 1.601178 3 8 0 1.157674 0.000000 2.074529 4 8 0 -1.127154 0.000000 2.138037 5 17 0 -1.632852 0.000000 -0.705199 6 17 0 0.865794 1.453063 -0.579287 7 17 0 0.865794 -1.453063 -0.579287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604312 0.000000 3 O 2.378437 1.250901 0.000000 4 O 2.419714 1.248287 2.285710 0.000000 5 Cl 1.777357 2.825756 3.938772 2.887857 0.000000 6 Cl 1.786896 2.759670 3.039625 3.669752 2.893178 7 Cl 1.786896 2.759670 3.039625 3.669752 2.893178 6 7 6 Cl 0.000000 7 Cl 2.906126 0.000000 Stoichiometry C2Cl3O2(1-) Framework group CS[SG(C2ClO2),X(Cl2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148612 0.031871 0.000000 2 6 0 -1.453675 -0.048694 0.000000 3 8 0 -1.868151 -1.228933 0.000000 4 8 0 -2.046571 1.049803 0.000000 5 17 0 0.767611 1.697956 0.000000 6 17 0 0.767611 -0.803861 1.453063 7 17 0 0.767611 -0.803861 -1.453063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5124728 1.4067704 1.2696156 ********************************************************************** 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') (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 -- -104.84037-104.84037-104.83741 -20.50551 -20.50058 Alpha occ. eigenvalues -- -11.41607 -11.35956 -10.57435 -10.57434 -10.57138 Alpha occ. eigenvalues -- -8.04368 -8.04367 -8.04073 -8.04011 -8.04011 Alpha occ. eigenvalues -- -8.04000 -8.04000 -8.03721 -8.03703 -1.37685 Alpha occ. eigenvalues -- -1.27841 -1.22256 -1.10106 -1.09793 -0.87639 Alpha occ. eigenvalues -- -0.71380 -0.64849 -0.62453 -0.62357 -0.58420 Alpha occ. eigenvalues -- -0.55093 -0.49837 -0.48815 -0.48645 -0.45807 Alpha occ. eigenvalues -- -0.45210 -0.43865 -0.40452 -0.39316 -0.39260 Alpha virt. eigenvalues -- 0.13643 0.16139 0.19638 0.28369 0.35818 Alpha virt. eigenvalues -- 0.45148 0.50263 0.50664 0.53973 0.56691 Alpha virt. eigenvalues -- 0.61150 0.62258 0.63156 0.64748 0.66667 Alpha virt. eigenvalues -- 0.68649 0.70279 0.70409 0.73192 0.79641 Alpha virt. eigenvalues -- 0.83042 0.83674 0.85691 0.87727 0.94685 Alpha virt. eigenvalues -- 1.00406 1.07914 1.08864 1.13050 1.13054 Alpha virt. eigenvalues -- 1.14301 1.14579 1.15028 1.15563 1.18167 Alpha virt. eigenvalues -- 1.19103 1.23500 1.27298 1.31711 1.33357 Alpha virt. eigenvalues -- 1.35696 1.37674 1.37775 1.42639 1.47257 Alpha virt. eigenvalues -- 1.51024 1.55170 1.60145 1.74264 1.82644 Alpha virt. eigenvalues -- 1.84717 1.99659 2.00362 2.10980 2.12598 Alpha virt. eigenvalues -- 2.15970 2.17919 2.25344 2.29602 2.31853 Alpha virt. eigenvalues -- 2.40072 2.45107 2.47670 2.75925 2.76293 Alpha virt. eigenvalues -- 3.09907 3.17448 3.26818 3.32486 3.49555 Alpha virt. eigenvalues -- 4.28454 4.40887 4.71912 4.72218 4.72878 Alpha virt. eigenvalues -- 4.75194 4.85114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.895606 0.200188 -0.136648 -0.118975 0.170105 0.173426 2 C 0.200188 4.075141 0.506694 0.534882 -0.041311 -0.044241 3 O -0.136648 0.506694 8.430229 -0.076045 0.003182 0.006226 4 O -0.118975 0.534882 -0.076045 8.374026 0.006736 0.002413 5 Cl 0.170105 -0.041311 0.003182 0.006736 16.998230 -0.074927 6 Cl 0.173426 -0.044241 0.006226 0.002413 -0.074927 17.014535 7 Cl 0.173426 -0.044241 0.006226 0.002413 -0.074927 -0.075755 7 1 C 0.173426 2 C -0.044241 3 O 0.006226 4 O 0.002413 5 Cl -0.074927 6 Cl -0.075755 7 Cl 17.014535 Mulliken charges: 1 1 C -0.357128 2 C 0.812887 3 O -0.739864 4 O -0.725451 5 Cl 0.012911 6 Cl -0.001678 7 Cl -0.001678 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.357128 2 C 0.812887 3 O -0.739864 4 O -0.725451 5 Cl 0.012911 6 Cl -0.001678 7 Cl -0.001678 Electronic spatial extent (au): = 1117.1280 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3804 Y= 0.5183 Z= 0.0000 Tot= 7.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.7827 YY= -71.5865 ZZ= -62.0501 XY= -0.5681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9763 YY= 0.2199 ZZ= 9.7563 XY= -0.5681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.4453 YYY= 4.6983 ZZZ= 0.0000 XYY= 18.0077 XXY= -0.3215 XXZ= 0.0000 XZZ= -0.2824 YZZ= -2.2388 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.2577 YYYY= -475.2228 ZZZZ= -373.2968 XXXY= -3.9626 XXXZ= 0.0000 YYYX= -4.7818 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.8436 XXZZ= -150.4127 YYZZ= -140.0232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.9584 N-N= 5.256350273907D+02 E-N=-4.879940701957D+03 KE= 1.602754698147D+03 Symmetry A' KE= 1.088050645980D+03 Symmetry A" KE= 5.147040521669D+02 B after Tr= 0.000356 0.000000 -0.011298 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 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 Cl,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Variables: B1=1.60431151 B2=1.25090148 B3=1.24828744 B4=1.77735729 B5=1.78689624 B6=1.78689624 A1=112.2287521 A2=115.47873656 A3=113.25995906 A4=108.81332488 A5=108.81332488 D1=180. D2=180. D3=-59.21273727 D4=59.21273727 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2Cl3O2(1-)\ZDANOVSKAIA\20- Mar-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Con nectivity\\Trichloroacetate\\-1,1\C,-0.0000133661,0.,-0.0031366915\C,- 0.0001908734,0.,1.601174812\O,1.1576923223,0.,2.0745256619\O,-1.127135 5148,0.,2.1380335509\Cl,-1.632833979,0.,-0.705202068\Cl,0.8658120613,1 .4530630669,-0.5792896342\Cl,0.8658120613,-1.4530630669,-0.5792896342\ \Version=EM64L-G09RevD.01\State=1-A'\HF=-1604.0156532\MP2=-1605.031221 9\RMSD=3.601e-09\RMSF=1.324e-04\Dipole=-0.0488084,0.,-2.6580631\PG=CS [SG(C2Cl1O2),X(Cl2)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 3 minutes 20.2 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:46:16 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-13362/350729/Gau-4683.chk" ---------------- Trichloroacetate ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000314366,0.,-0.0031336986 C,0,-0.000208944,0.,1.6011778049 O,0,1.1576742517,0.,2.0745286547 O,0,-1.1271535853,0.,2.1380365438 Cl,0,-1.6328520495,0.,-0.7051990752 Cl,0,0.8657939907,1.4530630669,-0.5792866413 Cl,0,0.8657939907,-1.4530630669,-0.5792866413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6043 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.7774 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.7869 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.7869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2509 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2483 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 113.26 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.8133 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.8133 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.5285 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 108.5285 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 108.815 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.2288 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.4787 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 132.2925 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -59.2127 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 120.7873 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 59.2127 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -120.7873 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 -0.000031 0.000000 -0.003134 2 6 0 -0.000209 0.000000 1.601178 3 8 0 1.157674 0.000000 2.074529 4 8 0 -1.127154 0.000000 2.138037 5 17 0 -1.632852 0.000000 -0.705199 6 17 0 0.865794 1.453063 -0.579287 7 17 0 0.865794 -1.453063 -0.579287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604312 0.000000 3 O 2.378437 1.250901 0.000000 4 O 2.419714 1.248287 2.285710 0.000000 5 Cl 1.777357 2.825756 3.938772 2.887857 0.000000 6 Cl 1.786896 2.759670 3.039625 3.669752 2.893178 7 Cl 1.786896 2.759670 3.039625 3.669752 2.893178 6 7 6 Cl 0.000000 7 Cl 2.906126 0.000000 Stoichiometry C2Cl3O2(1-) Framework group CS[SG(C2ClO2),X(Cl2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148612 0.031871 0.000000 2 6 0 -1.453675 -0.048694 0.000000 3 8 0 -1.868151 -1.228933 0.000000 4 8 0 -2.046571 1.049803 0.000000 5 17 0 0.767611 1.697956 0.000000 6 17 0 0.767611 -0.803861 1.453063 7 17 0 0.767611 -0.803861 -1.453063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5124728 1.4067704 1.2696156 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 117 basis functions, 268 primitive gaussians, 117 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 525.6350273907 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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 0.148612 0.031871 0.000000 2 C 2 1.9255 1.100 -1.453675 -0.048694 0.000000 3 O 3 1.7500 1.100 -1.868151 -1.228933 0.000000 4 O 4 1.7500 1.100 -2.046571 1.049803 0.000000 5 Cl 5 1.9735 1.100 0.767611 1.697956 0.000000 6 Cl 6 1.9735 1.100 0.767611 -0.803861 1.453063 7 Cl 7 1.9735 1.100 0.767611 -0.803861 -1.453063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 4.83D-03 NBF= 77 40 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 77 40 Initial guess from the checkpoint file: "/scratch/webmo-13362/350729/Gau-4683.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (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') 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= 3042147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 865. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 764 633. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 865. Iteration 1 A^-1*A deviation from orthogonality is 5.48D-11 for 418 416. Error on total polarization charges = 0.00942 SCF Done: E(RHF) = -1604.01565316 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0008 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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: 20 117 NBasis= 117 NAE= 40 NBE= 40 NFC= 19 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= 11768680 words. Estimated scratch disk usage= 48840227 words. Actual scratch disk usage= 44997667 words. JobTyp=1 Pass 1: I= 20 to 40 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 = 0.4798228186D-01 E2= -0.1417170435D+00 alpha-beta T2 = 0.2441943101D+00 E2= -0.7321346754D+00 beta-beta T2 = 0.4798228186D-01 E2= -0.1417170435D+00 ANorm= 0.1157652311D+01 E2 = -0.1015568763D+01 EUMP2 = -0.16050312219265D+04 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. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 24. 21 vectors produced by pass 0 Test12= 1.28D-14 4.17D-09 XBig12= 1.76D+01 1.49D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.28D-14 4.17D-09 XBig12= 1.39D+00 2.37D-01. 21 vectors produced by pass 2 Test12= 1.28D-14 4.17D-09 XBig12= 4.78D-02 5.48D-02. 21 vectors produced by pass 3 Test12= 1.28D-14 4.17D-09 XBig12= 1.21D-03 6.74D-03. 21 vectors produced by pass 4 Test12= 1.28D-14 4.17D-09 XBig12= 2.27D-05 1.29D-03. 21 vectors produced by pass 5 Test12= 1.28D-14 4.17D-09 XBig12= 2.30D-07 8.28D-05. 21 vectors produced by pass 6 Test12= 1.28D-14 4.17D-09 XBig12= 2.12D-09 7.65D-06. 14 vectors produced by pass 7 Test12= 1.28D-14 4.17D-09 XBig12= 1.63D-11 7.86D-07. 3 vectors produced by pass 8 Test12= 1.28D-14 4.17D-09 XBig12= 1.34D-13 5.79D-08. 1 vectors produced by pass 9 Test12= 1.28D-14 4.17D-09 XBig12= 1.27D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 165 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 = 18972800 In DefCFB: NBatch= 1 ICI= 40 ICA= 77 LFMax= 20 Large arrays: LIAPS= 168648480 LIARS= 47927880 words. Semi-Direct transformation. ModeAB= 4 MOrb= 40 LenV= 33135188 LASXX= 23487750 LTotXX= 23487750 LenRXX= 47883850 LTotAB= 24396100 MaxLAS= 23891400 LenRXY= 0 NonZer= 71371600 LenScr= 108602368 LnRSAI= 23891400 LnScr1= 36601344 LExtra= 0 Total= 216978962 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 40. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4798228186D-01 E2= -0.1417170435D+00 alpha-beta T2 = 0.2441943101D+00 E2= -0.7321346754D+00 beta-beta T2 = 0.4798228186D-01 E2= -0.1417170435D+00 ANorm= 0.1637167599D+01 E2 = -0.1015568763D+01 EUMP2 = -0.16050312219265D+04 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=5.51D-03 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-03 Max=2.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.97D-04 Max=7.14D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.76D-04 Max=2.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.70D-05 Max=5.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.64D-05 Max=2.73D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.74D-06 Max=6.69D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.66D-06 Max=2.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.18D-07 Max=8.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-07 Max=3.21D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.93D-08 Max=6.07D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-08 Max=1.83D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.58D-09 Max=4.47D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.31D-10 Max=8.24D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.19D-10 Max=1.59D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.40D-11 Max=5.75D-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. Would need an additional 14925512 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 1640 NAB= 820 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat=1640 IRICut= 1297 DoRegI=F DoRafI=T ISym2E=-1. 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') (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 -- -104.84037-104.84037-104.83741 -20.50551 -20.50058 Alpha occ. eigenvalues -- -11.41607 -11.35956 -10.57435 -10.57434 -10.57138 Alpha occ. eigenvalues -- -8.04368 -8.04367 -8.04073 -8.04011 -8.04011 Alpha occ. eigenvalues -- -8.04000 -8.04000 -8.03721 -8.03703 -1.37685 Alpha occ. eigenvalues -- -1.27841 -1.22256 -1.10106 -1.09793 -0.87639 Alpha occ. eigenvalues -- -0.71380 -0.64849 -0.62453 -0.62357 -0.58420 Alpha occ. eigenvalues -- -0.55093 -0.49837 -0.48815 -0.48645 -0.45807 Alpha occ. eigenvalues -- -0.45210 -0.43865 -0.40452 -0.39316 -0.39260 Alpha virt. eigenvalues -- 0.13643 0.16139 0.19638 0.28369 0.35818 Alpha virt. eigenvalues -- 0.45148 0.50263 0.50664 0.53973 0.56691 Alpha virt. eigenvalues -- 0.61150 0.62258 0.63156 0.64748 0.66667 Alpha virt. eigenvalues -- 0.68649 0.70279 0.70409 0.73192 0.79641 Alpha virt. eigenvalues -- 0.83042 0.83674 0.85691 0.87727 0.94685 Alpha virt. eigenvalues -- 1.00406 1.07914 1.08864 1.13050 1.13054 Alpha virt. eigenvalues -- 1.14301 1.14579 1.15028 1.15563 1.18167 Alpha virt. eigenvalues -- 1.19103 1.23500 1.27298 1.31711 1.33357 Alpha virt. eigenvalues -- 1.35696 1.37674 1.37775 1.42639 1.47257 Alpha virt. eigenvalues -- 1.51024 1.55170 1.60145 1.74264 1.82644 Alpha virt. eigenvalues -- 1.84717 1.99659 2.00362 2.10980 2.12598 Alpha virt. eigenvalues -- 2.15970 2.17919 2.25344 2.29602 2.31853 Alpha virt. eigenvalues -- 2.40072 2.45107 2.47670 2.75925 2.76293 Alpha virt. eigenvalues -- 3.09907 3.17448 3.26818 3.32486 3.49555 Alpha virt. eigenvalues -- 4.28454 4.40887 4.71912 4.72218 4.72878 Alpha virt. eigenvalues -- 4.75194 4.85114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.895606 0.200188 -0.136648 -0.118975 0.170105 0.173426 2 C 0.200188 4.075141 0.506694 0.534882 -0.041311 -0.044241 3 O -0.136648 0.506694 8.430229 -0.076045 0.003182 0.006226 4 O -0.118975 0.534882 -0.076045 8.374026 0.006736 0.002413 5 Cl 0.170105 -0.041311 0.003182 0.006736 16.998230 -0.074927 6 Cl 0.173426 -0.044241 0.006226 0.002413 -0.074927 17.014535 7 Cl 0.173426 -0.044241 0.006226 0.002413 -0.074927 -0.075755 7 1 C 0.173426 2 C -0.044241 3 O 0.006226 4 O 0.002413 5 Cl -0.074927 6 Cl -0.075755 7 Cl 17.014535 Mulliken charges: 1 1 C -0.357127 2 C 0.812887 3 O -0.739864 4 O -0.725451 5 Cl 0.012911 6 Cl -0.001678 7 Cl -0.001678 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.357127 2 C 0.812887 3 O -0.739864 4 O -0.725451 5 Cl 0.012911 6 Cl -0.001678 7 Cl -0.001678 APT charges: 1 1 C 1.141777 2 C 1.326792 3 O -1.051536 4 O -1.007174 5 Cl -0.477706 6 Cl -0.466077 7 Cl -0.466077 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.141777 2 C 1.326792 3 O -1.051536 4 O -1.007174 5 Cl -0.477706 6 Cl -0.466077 7 Cl -0.466077 Electronic spatial extent (au): = 1117.1280 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3804 Y= 0.5183 Z= 0.0000 Tot= 7.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.7827 YY= -71.5865 ZZ= -62.0501 XY= -0.5681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9763 YY= 0.2199 ZZ= 9.7563 XY= -0.5681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.4453 YYY= 4.6983 ZZZ= 0.0000 XYY= 18.0077 XXY= -0.3215 XXZ= 0.0000 XZZ= -0.2824 YZZ= -2.2388 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.2577 YYYY= -475.2228 ZZZZ= -373.2968 XXXY= -3.9626 XXXZ= 0.0000 YYYX= -4.7818 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.8436 XXZZ= -150.4127 YYZZ= -140.0232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.9584 N-N= 5.256350273907D+02 E-N=-4.879940701577D+03 KE= 1.602754698017D+03 Symmetry A' KE= 1.088050645895D+03 Symmetry A" KE= 5.147040521217D+02 Exact polarizability: 58.018 -0.047 81.557 0.000 0.000 64.039 Approx polarizability: 40.690 -0.547 58.812 0.000 0.000 47.475 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.1151 -8.1885 -0.0039 -0.0026 -0.0014 11.8291 Low frequencies --- 38.8714 199.9970 200.9347 Diagonal vibrational polarizability: 14.3514491 16.8876151 27.4838293 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 -- 34.6528 199.9879 200.9293 Red. masses -- 17.3731 24.5279 25.4599 Frc consts -- 0.0123 0.5780 0.6056 IR Inten -- 0.3526 8.2620 2.2156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.18 -0.01 -0.09 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.17 -0.07 0.16 0.00 3 8 0.00 0.00 0.59 0.00 0.00 0.62 -0.44 0.30 0.00 4 8 0.00 0.00 -0.76 0.00 0.00 0.29 0.24 0.33 0.00 5 17 0.00 0.00 0.16 0.00 0.00 -0.21 -0.46 0.05 0.00 6 17 0.09 -0.11 -0.05 -0.42 -0.14 -0.10 0.29 -0.18 -0.17 7 17 -0.09 0.11 -0.05 0.42 0.14 -0.10 0.29 -0.18 0.17 4 5 6 A' A" A' Frequencies -- 285.4738 293.7890 295.1917 Red. masses -- 25.5174 30.5002 19.6075 Frc consts -- 1.2252 1.5510 1.0067 IR Inten -- 0.2859 1.7488 0.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.29 0.00 0.00 0.00 -0.37 0.19 0.04 0.00 2 6 0.10 -0.15 0.00 0.00 0.00 -0.09 0.46 0.06 0.00 3 8 -0.33 0.00 0.00 0.00 0.00 0.21 0.51 0.03 0.00 4 8 0.49 0.07 0.00 0.00 0.00 0.14 0.48 0.08 0.00 5 17 -0.17 -0.33 0.00 0.00 0.00 0.52 -0.27 0.20 0.00 6 17 0.02 0.23 0.38 -0.10 0.43 -0.26 -0.20 -0.14 0.06 7 17 0.02 0.23 -0.38 0.10 -0.43 -0.26 -0.20 -0.14 -0.06 7 8 9 A' A' A" Frequencies -- 429.5490 435.7464 700.2808 Red. masses -- 29.2467 18.6145 13.5743 Frc consts -- 3.1795 2.0824 3.9221 IR Inten -- 0.5556 1.5604 174.4574 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.67 2 6 -0.21 -0.10 0.00 0.05 -0.42 0.00 0.00 0.00 0.66 3 8 -0.39 -0.03 0.00 -0.47 -0.27 0.00 0.00 0.00 -0.19 4 8 -0.18 -0.11 0.00 0.56 -0.19 0.00 0.00 0.00 -0.16 5 17 0.13 0.55 0.00 0.13 0.22 0.00 0.00 0.00 -0.02 6 17 0.07 -0.23 0.38 -0.09 0.08 -0.20 -0.07 0.07 -0.14 7 17 0.07 -0.23 -0.38 -0.09 0.08 0.20 0.07 -0.07 -0.14 10 11 12 A' A' A" Frequencies -- 736.3662 850.7784 861.2245 Red. masses -- 14.0997 12.7485 12.4086 Frc consts -- 4.5045 5.4368 5.4226 IR Inten -- 159.2133 287.5889 107.5771 Atom AN X Y Z X Y Z X Y Z 1 6 0.53 0.02 0.00 -0.03 0.97 0.00 0.00 0.00 0.69 2 6 0.50 0.04 0.00 0.00 -0.10 0.00 0.00 0.00 -0.68 3 8 -0.27 0.39 0.00 -0.10 -0.07 0.00 0.00 0.00 0.16 4 8 -0.23 -0.43 0.00 0.10 -0.06 0.00 0.00 0.00 0.16 5 17 -0.04 -0.05 0.00 -0.03 -0.13 0.00 0.00 0.00 -0.02 6 17 -0.04 0.02 -0.04 0.02 -0.06 0.04 -0.01 0.02 -0.06 7 17 -0.04 0.02 0.04 0.02 -0.06 -0.04 0.01 -0.02 -0.06 13 14 15 A' A' A' Frequencies -- 907.9419 1346.6781 1830.8602 Red. masses -- 12.7781 14.1285 12.9471 Frc consts -- 6.2063 15.0964 25.5701 IR Inten -- 31.3823 348.1428 548.4576 Atom AN X Y Z X Y Z X Y Z 1 6 0.83 0.03 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 2 6 -0.41 -0.03 0.00 0.68 0.06 0.00 -0.07 0.87 0.00 3 8 0.01 -0.25 0.00 -0.22 -0.47 0.00 -0.11 -0.32 0.00 4 8 -0.04 0.25 0.00 -0.28 0.42 0.00 0.16 -0.31 0.00 5 17 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 -0.04 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 17 -0.04 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Molecular mass: 160.89639 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1193.238747 1282.896796 1421.486308 X 0.972529 -0.232780 0.000000 Y 0.232780 0.972529 0.000000 Z 0.000000 0.000000 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) 0.07259 0.06751 0.06093 Rotational constants (GHZ): 1.51247 1.40677 1.26962 Zero-point vibrational energy 56281.0 (Joules/Mol) 13.45148 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.86 287.74 289.09 410.73 422.70 (Kelvin) 424.71 618.02 626.94 1007.55 1059.47 1224.08 1239.11 1306.32 1937.57 2634.20 Zero-point correction= 0.021436 (Hartree/Particle) Thermal correction to Energy= 0.028509 Thermal correction to Enthalpy= 0.029453 Thermal correction to Gibbs Free Energy= -0.012009 Sum of electronic and zero-point Energies= -1605.009786 Sum of electronic and thermal Energies= -1605.002713 Sum of electronic and thermal Enthalpies= -1605.001769 Sum of electronic and thermal Free Energies= -1605.043231 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.889 22.844 87.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.136 Rotational 0.889 2.981 29.166 Vibrational 16.112 16.882 16.963 Vibration 1 0.594 1.983 5.543 Vibration 2 0.638 1.840 2.133 Vibration 3 0.638 1.839 2.125 Vibration 4 0.683 1.701 1.501 Vibration 5 0.689 1.685 1.452 Vibration 6 0.689 1.683 1.444 Vibration 7 0.791 1.406 0.860 Vibration 8 0.796 1.392 0.840 Q Log10(Q) Ln(Q) Total Bot 0.334146D+06 5.523937 12.719334 Total V=0 0.242064D+16 15.383931 35.422810 Vib (Bot) 0.788832D-08 -8.103015 -18.657883 Vib (Bot) 1 0.597307D+01 0.776198 1.787262 Vib (Bot) 2 0.997042D+00 -0.001287 -0.002963 Vib (Bot) 3 0.992013D+00 -0.003483 -0.008019 Vib (Bot) 4 0.671523D+00 -0.172939 -0.398206 Vib (Bot) 5 0.649569D+00 -0.187375 -0.431446 Vib (Bot) 6 0.645981D+00 -0.189780 -0.436985 Vib (Bot) 7 0.405775D+00 -0.391715 -0.901958 Vib (Bot) 8 0.398064D+00 -0.400047 -0.921143 Vib (V=0) 0.571451D+02 1.756979 4.045594 Vib (V=0) 1 0.649397D+01 0.812510 1.870873 Vib (V=0) 2 0.161539D+01 0.208277 0.479576 Vib (V=0) 3 0.161090D+01 0.207067 0.476790 Vib (V=0) 4 0.133722D+01 0.126204 0.290596 Vib (V=0) 5 0.131972D+01 0.120482 0.277419 Vib (V=0) 6 0.131688D+01 0.119546 0.275265 Vib (V=0) 7 0.114394D+01 0.058402 0.134475 Vib (V=0) 8 0.113910D+01 0.056564 0.130243 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.802185D+08 7.904275 18.200265 Rotational 0.528053D+06 5.722677 13.176951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006377 0.000000000 0.000502483 2 6 0.000045802 0.000000000 -0.000070531 3 8 0.000102703 0.000000000 -0.000095033 4 8 -0.000083632 0.000000000 -0.000044954 5 17 -0.000153704 0.000000000 -0.000067756 6 17 0.000041227 0.000108263 -0.000112104 7 17 0.000041227 -0.000108263 -0.000112104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502483 RMS 0.000132447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000210971 RMS 0.000097239 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 --- 0.00095 0.08768 0.09413 0.10500 0.13544 Eigenvalues --- 0.20282 0.20933 0.21140 0.24324 0.25095 Eigenvalues --- 0.30129 0.32342 0.40461 0.65510 0.79524 Angle between quadratic step and forces= 17.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036422 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.42D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03171 -0.00021 0.00000 -0.00136 -0.00136 3.03035 R2 3.35872 0.00016 0.00000 0.00089 0.00089 3.35961 R3 3.37674 0.00015 0.00000 0.00074 0.00074 3.37749 R4 3.37674 0.00015 0.00000 0.00074 0.00074 3.37749 R5 2.36386 0.00004 0.00000 0.00009 0.00009 2.36395 R6 2.35892 0.00007 0.00000 0.00012 0.00012 2.35905 A1 1.97676 0.00005 0.00000 0.00037 0.00037 1.97713 A2 1.89915 0.00009 0.00000 0.00047 0.00047 1.89962 A3 1.89915 0.00009 0.00000 0.00047 0.00047 1.89962 A4 1.89418 -0.00008 0.00000 -0.00048 -0.00048 1.89370 A5 1.89418 -0.00008 0.00000 -0.00048 -0.00048 1.89370 A6 1.89918 -0.00008 0.00000 -0.00038 -0.00038 1.89880 A7 1.95876 -0.00007 0.00000 -0.00020 -0.00020 1.95856 A8 2.01548 -0.00009 0.00000 -0.00021 -0.00021 2.01527 A9 2.30894 0.00016 0.00000 0.00041 0.00041 2.30935 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03346 -0.00001 0.00000 -0.00004 -0.00004 -1.03350 D4 2.10814 -0.00001 0.00000 -0.00004 -0.00004 2.10809 D5 1.03346 0.00001 0.00000 0.00004 0.00004 1.03350 D6 -2.10814 0.00001 0.00000 0.00004 0.00004 -2.10809 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-4.861148D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6043 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.7774 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.7869 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.7869 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.2509 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2483 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 113.26 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.8133 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 108.8133 -DE/DX = 0.0001 ! ! A4 A(5,1,6) 108.5285 -DE/DX = -0.0001 ! ! A5 A(5,1,7) 108.5285 -DE/DX = -0.0001 ! ! A6 A(6,1,7) 108.815 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 112.2288 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 115.4787 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 132.2925 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -59.2127 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 120.7873 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 59.2127 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1938 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:55:18 2019.