Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350802/Gau-15532.inp" -scrdir="/scratch/webmo-13362/350802/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15533. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------- 2,4-pentanedione conj. base --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 5 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 O 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.52371 B2 1.4181 B3 1.41396 B4 1.53262 B5 1.12521 B6 1.13406 B7 1.13232 B8 1.26585 B9 1.08935 B10 1.26562 B11 1.09313 B12 1.09243 B13 1.09312 A1 119.52335 A2 127.0509 A3 115.42899 A4 108.46148 A5 109.82622 A6 111.17795 A7 117.46355 A8 115.47644 A9 117.64178 A10 108.18384 A11 111.1841 A12 111.31477 D1 1.18129 D2 177.98946 D3 164.76934 D4 -75.59525 D5 43.58441 D6 -16.57737 D7 -179.4103 D8 -179.68615 D9 179.48132 D10 -59.65857 D11 58.22429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5237 estimate D2E/DX2 ! ! R2 R(1,12) 1.0931 estimate D2E/DX2 ! ! R3 R(1,13) 1.0924 estimate D2E/DX2 ! ! R4 R(1,14) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.4181 estimate D2E/DX2 ! ! R6 R(2,11) 1.2656 estimate D2E/DX2 ! ! R7 R(3,4) 1.414 estimate D2E/DX2 ! ! R8 R(3,10) 1.0893 estimate D2E/DX2 ! ! R9 R(4,5) 1.5326 estimate D2E/DX2 ! ! R10 R(4,9) 1.2659 estimate D2E/DX2 ! ! R11 R(5,6) 1.1252 estimate D2E/DX2 ! ! R12 R(5,7) 1.1341 estimate D2E/DX2 ! ! R13 R(5,8) 1.1323 estimate D2E/DX2 ! ! A1 A(2,1,12) 108.1838 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.1841 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.3148 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.9759 estimate D2E/DX2 ! ! A5 A(12,1,14) 110.2314 estimate D2E/DX2 ! ! A6 A(13,1,14) 105.9549 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.5234 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.6418 estimate D2E/DX2 ! ! A9 A(3,2,11) 122.8341 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.0509 estimate D2E/DX2 ! ! A11 A(2,3,10) 115.4764 estimate D2E/DX2 ! ! A12 A(4,3,10) 117.4702 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.429 estimate D2E/DX2 ! ! A14 A(3,4,9) 127.0916 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.4635 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.4615 estimate D2E/DX2 ! ! A17 A(4,5,7) 109.8262 estimate D2E/DX2 ! ! A18 A(4,5,8) 111.1779 estimate D2E/DX2 ! ! A19 A(6,5,7) 109.5012 estimate D2E/DX2 ! ! A20 A(6,5,8) 110.0953 estimate D2E/DX2 ! ! A21 A(7,5,8) 107.7669 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 179.4813 estimate D2E/DX2 ! ! D2 D(12,1,2,11) -0.2048 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -59.6586 estimate D2E/DX2 ! ! D4 D(13,1,2,11) 120.6553 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 58.2243 estimate D2E/DX2 ! ! D6 D(14,1,2,11) -121.4619 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 1.1813 estimate D2E/DX2 ! ! D8 D(1,2,3,10) -179.4103 estimate D2E/DX2 ! ! D9 D(11,2,3,4) -179.1496 estimate D2E/DX2 ! ! D10 D(11,2,3,10) 0.2588 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 177.9895 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -0.5125 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -1.4086 estimate D2E/DX2 ! ! D14 D(10,3,4,9) -179.9105 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 164.7693 estimate D2E/DX2 ! ! D16 D(3,4,5,7) -75.5952 estimate D2E/DX2 ! ! D17 D(3,4,5,8) 43.5844 estimate D2E/DX2 ! ! D18 D(9,4,5,6) -16.5774 estimate D2E/DX2 ! ! D19 D(9,4,5,7) 103.058 estimate D2E/DX2 ! ! D20 D(9,4,5,8) -137.7623 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 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 1.523705 3 6 0 1.233964 0.000000 2.222513 4 6 0 2.531266 0.023265 1.660585 5 6 0 3.684593 0.065460 2.669034 6 1 0 4.637232 -0.199724 2.132150 7 1 0 3.774471 1.107588 3.107204 8 1 0 3.506629 -0.654836 3.524394 9 8 0 2.830315 0.039338 0.430667 10 1 0 1.157111 -0.010121 3.309100 11 8 0 -1.121153 -0.006141 2.110880 12 1 0 -1.038501 -0.009402 -0.341131 13 1 0 0.514553 0.879091 -0.394768 14 1 0 0.536258 -0.865714 -0.397340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523705 0.000000 3 C 2.542092 1.418097 0.000000 4 C 3.027440 2.535071 1.413964 0.000000 5 C 4.550193 3.859053 2.491837 1.532616 0.000000 6 H 5.107824 4.681240 3.410320 2.169606 1.125205 7 H 5.012794 4.240383 2.909228 2.194088 1.134064 8 H 5.014640 4.089990 2.699762 2.210190 1.132316 9 O 2.863163 3.034297 2.400123 1.265854 2.395988 10 H 3.505589 2.127591 1.089349 2.146396 2.608364 11 O 2.390154 1.265621 2.357769 3.680189 4.838580 12 H 1.093135 2.134523 3.425851 4.092819 5.601278 13 H 1.092432 2.172120 2.853158 3.004005 4.483083 14 H 1.093121 2.174270 2.846029 3.000899 4.492410 6 7 8 9 10 6 H 0.000000 7 H 1.845034 0.000000 8 H 1.850334 1.830826 0.000000 9 O 2.493420 3.032563 3.241979 0.000000 10 H 3.678641 2.853175 2.445863 3.329780 0.000000 11 O 5.761677 5.118612 4.882130 4.294098 2.574147 12 H 6.194133 6.025229 6.001423 3.945350 4.259683 13 H 4.954355 4.789894 5.163844 2.597938 3.862929 14 H 4.864139 5.163504 4.924183 2.601425 3.854244 11 12 13 14 11 O 0.000000 12 H 2.453406 0.000000 13 H 3.120487 1.790048 0.000000 14 H 3.126827 1.793404 1.744943 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626990 1.197527 0.002562 2 6 0 -1.316120 -0.294127 -0.000196 3 6 0 0.034328 -0.726472 -0.019354 4 6 0 1.189895 0.088346 -0.013885 5 6 0 2.525199 -0.663529 0.009757 6 1 0 3.344298 0.056111 -0.268239 7 1 0 2.717751 -1.072909 1.049677 8 1 0 2.515019 -1.538060 -0.709430 9 8 0 1.231924 1.353426 0.000078 10 1 0 0.180640 -1.805895 -0.030327 11 8 0 -2.293862 -1.097703 0.008856 12 1 0 -2.713270 1.319589 0.008837 13 1 0 -1.191054 1.690015 0.874814 14 1 0 -1.195744 1.694893 -0.870116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3153882 1.7185414 1.3206188 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.2452786374 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.626990 1.197527 0.002562 2 C 2 1.9255 1.100 -1.316120 -0.294127 -0.000196 3 C 3 1.9255 1.100 0.034328 -0.726472 -0.019354 4 C 4 1.9255 1.100 1.189895 0.088346 -0.013885 5 C 5 1.9255 1.100 2.525199 -0.663529 0.009757 6 H 6 1.4430 1.100 3.344298 0.056111 -0.268239 7 H 7 1.4430 1.100 2.717751 -1.072909 1.049677 8 H 8 1.4430 1.100 2.515019 -1.538060 -0.709430 9 O 9 1.7500 1.100 1.231924 1.353426 0.000078 10 H 10 1.4430 1.100 0.180640 -1.805895 -0.030327 11 O 11 1.7500 1.100 -2.293862 -1.097703 0.008856 12 H 12 1.4430 1.100 -2.713270 1.319589 0.008837 13 H 13 1.4430 1.100 -1.191054 1.690015 0.874814 14 H 14 1.4430 1.100 -1.195744 1.694893 -0.870116 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.24D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30246277. 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= 4635147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 152. Iteration 1 A*A^-1 deviation from orthogonality is 5.24D-15 for 1183 103. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 6.71D-11 for 1009 1007. Error on total polarization charges = 0.00760 SCF Done: E(RHF) = -343.230143346 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4298217077D-01 E2= -0.1317457237D+00 alpha-beta T2 = 0.2381942281D+00 E2= -0.7371353853D+00 beta-beta T2 = 0.4298217077D-01 E2= -0.1317457237D+00 ANorm= 0.1150720891D+01 E2 = -0.1000626833D+01 EUMP2 = -0.34423077017904D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30391256. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.73D-03 Max=1.86D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.40D-03 Max=3.70D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.95D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.24D-04 Max=3.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.64D-05 Max=9.27D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.89D-05 Max=2.13D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.41D-06 Max=1.34D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.45D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.31D-07 Max=5.02D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.08D-07 Max=4.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.11D-08 Max=1.64D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.22D-08 Max=2.11D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.21D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.36D-09 Max=1.02D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.99D-10 Max=2.31D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.93D-11 Max=9.21D-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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.48025 -20.47988 -11.28639 -11.28437 -11.21788 Alpha occ. eigenvalues -- -11.19681 -11.15230 -1.30208 -1.29564 -1.00799 Alpha occ. eigenvalues -- -0.96799 -0.90591 -0.74899 -0.66016 -0.60339 Alpha occ. eigenvalues -- -0.59840 -0.56790 -0.54894 -0.54203 -0.53568 Alpha occ. eigenvalues -- -0.50902 -0.48456 -0.46211 -0.45012 -0.37581 Alpha occ. eigenvalues -- -0.35795 -0.27111 Alpha virt. eigenvalues -- 0.17077 0.26227 0.27070 0.29086 0.31673 Alpha virt. eigenvalues -- 0.32004 0.34327 0.35680 0.39857 0.42240 Alpha virt. eigenvalues -- 0.42878 0.50405 0.53181 0.61056 0.64759 Alpha virt. eigenvalues -- 0.77157 0.78502 0.79468 0.83504 0.84709 Alpha virt. eigenvalues -- 0.85974 0.86965 0.91182 0.93262 0.95602 Alpha virt. eigenvalues -- 0.97571 0.98520 1.00636 1.03060 1.12735 Alpha virt. eigenvalues -- 1.13450 1.14784 1.16403 1.16798 1.18684 Alpha virt. eigenvalues -- 1.19958 1.21693 1.24933 1.26340 1.34494 Alpha virt. eigenvalues -- 1.34568 1.36947 1.38001 1.42734 1.46490 Alpha virt. eigenvalues -- 1.53189 1.63452 1.64157 1.69934 1.73570 Alpha virt. eigenvalues -- 1.76781 1.81849 1.92131 2.00516 2.09667 Alpha virt. eigenvalues -- 2.10867 2.14802 2.14928 2.15570 2.17979 Alpha virt. eigenvalues -- 2.24355 2.26817 2.27701 2.31537 2.32105 Alpha virt. eigenvalues -- 2.37295 2.43831 2.46336 2.48932 2.53965 Alpha virt. eigenvalues -- 2.62510 2.67264 2.68892 2.74518 2.79170 Alpha virt. eigenvalues -- 2.81913 2.94680 2.98858 3.04657 3.05496 Alpha virt. eigenvalues -- 3.17952 3.32539 3.34519 3.46396 3.60638 Alpha virt. eigenvalues -- 4.38947 4.43723 4.60604 4.66351 4.74881 Alpha virt. eigenvalues -- 4.87592 5.08122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250151 0.360741 -0.108989 0.003458 0.000022 0.000003 2 C 0.360741 4.245216 0.497998 -0.026016 0.001159 -0.000002 3 C -0.108989 0.497998 5.640351 0.404970 -0.112818 0.005280 4 C 0.003458 -0.026016 0.404970 4.359890 0.340141 -0.039191 5 C 0.000022 0.001159 -0.112818 0.340141 5.293213 0.375128 6 H 0.000003 -0.000002 0.005280 -0.039191 0.375128 0.531636 7 H -0.000002 -0.000177 -0.001075 -0.025938 0.370321 -0.019941 8 H -0.000004 0.000054 0.004132 -0.031233 0.369228 -0.022168 9 O -0.005243 -0.004453 -0.086715 0.509617 -0.076873 0.005436 10 H 0.004942 -0.035881 0.371755 -0.032848 -0.002263 0.000062 11 O -0.083140 0.499679 -0.075341 0.003344 -0.000065 0.000000 12 H 0.364913 -0.040653 0.005356 -0.000172 0.000010 0.000000 13 H 0.372358 -0.023141 -0.001117 -0.000701 0.000051 -0.000003 14 H 0.373046 -0.023656 -0.000298 -0.001002 0.000040 0.000001 7 8 9 10 11 12 1 C -0.000002 -0.000004 -0.005243 0.004942 -0.083140 0.364913 2 C -0.000177 0.000054 -0.004453 -0.035881 0.499679 -0.040653 3 C -0.001075 0.004132 -0.086715 0.371755 -0.075341 0.005356 4 C -0.025938 -0.031233 0.509617 -0.032848 0.003344 -0.000172 5 C 0.370321 0.369228 -0.076873 -0.002263 -0.000065 0.000010 6 H -0.019941 -0.022168 0.005436 0.000062 0.000000 0.000000 7 H 0.527483 -0.022895 0.001041 0.000175 0.000002 0.000000 8 H -0.022895 0.537017 0.002084 -0.000198 0.000000 0.000000 9 O 0.001041 0.002084 8.428367 0.002626 0.000020 0.000674 10 H 0.000175 -0.000198 0.002626 0.559628 0.002024 -0.000105 11 O 0.000002 0.000000 0.000020 0.002024 8.435963 0.006093 12 H 0.000000 0.000000 0.000674 -0.000105 0.006093 0.562668 13 H -0.000004 0.000000 0.003695 -0.000124 0.001969 -0.024081 14 H 0.000000 -0.000005 0.003450 -0.000112 0.001938 -0.023892 13 14 1 C 0.372358 0.373046 2 C -0.023141 -0.023656 3 C -0.001117 -0.000298 4 C -0.000701 -0.001002 5 C 0.000051 0.000040 6 H -0.000003 0.000001 7 H -0.000004 0.000000 8 H 0.000000 -0.000005 9 O 0.003695 0.003450 10 H -0.000124 -0.000112 11 O 0.001969 0.001938 12 H -0.024081 -0.023892 13 H 0.522711 -0.024777 14 H -0.024777 0.522253 Mulliken charges: 1 1 C -0.532257 2 C 0.549132 3 C -0.543488 4 C 0.535682 5 C -0.557295 6 H 0.163757 7 H 0.171012 8 H 0.163988 9 O -0.783726 10 H 0.130318 11 O -0.792487 12 H 0.149189 13 H 0.173164 14 H 0.173011 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036893 2 C 0.549132 3 C -0.413169 4 C 0.535682 5 C -0.058538 9 O -0.783726 11 O -0.792487 Electronic spatial extent (au): = 901.9523 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5385 Y= 0.0878 Z= 0.0384 Tot= 3.5398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8130 YY= -54.6349 ZZ= -44.1326 XY= -13.6618 XZ= 0.1488 YZ= -0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2861 YY= -1.1081 ZZ= 9.3942 XY= -13.6618 XZ= 0.1488 YZ= -0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.0496 YYY= -2.8414 ZZZ= 0.7211 XYY= 1.7855 XXY= 13.8128 XXZ= -0.0034 XZZ= -0.4044 YZZ= 1.9452 YYZ= -0.3510 XYZ= -0.3720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.0066 YYYY= -316.5168 ZZZZ= -56.5897 XXXY= -39.1182 XXXZ= 0.0690 YYYX= -11.9238 YYYZ= 1.0343 ZZZX= 1.5480 ZZZY= -0.6868 XXYY= -224.1436 XXZZ= -147.0224 YYZZ= -58.4271 XXYZ= -1.1031 YYXZ= -0.5469 ZZXY= 1.8681 N-N= 2.812452786374D+02 E-N=-1.379151299499D+03 KE= 3.422813487866D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159305 0.000222569 0.000101016 2 6 -0.000676297 -0.000652602 -0.000024932 3 6 0.000276090 0.000013836 0.000262340 4 6 -0.001153622 -0.000063884 0.000335309 5 6 0.010677336 0.000976881 0.012448442 6 1 -0.015997737 0.005444865 0.011951502 7 1 0.000470515 -0.021639502 -0.008268867 8 1 0.005484321 0.015285081 -0.016627496 9 8 0.000557726 0.000153503 0.000309256 10 1 -0.000128118 -0.000012402 -0.000217511 11 8 0.000593580 0.000137525 -0.000313314 12 1 0.000060979 -0.000240559 0.000026666 13 1 0.000259016 0.000239227 -0.000116419 14 1 -0.000264484 0.000135461 0.000134009 ------------------------------------------------------------------- Cartesian Forces: Max 0.021639502 RMS 0.006508632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023143776 RMS 0.005322317 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00334 0.00452 0.01046 0.01047 0.01849 Eigenvalues --- 0.01877 0.01904 0.07113 0.07132 0.07284 Eigenvalues --- 0.07334 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.29183 0.30012 Eigenvalues --- 0.30179 0.30347 0.31042 0.34453 0.34454 Eigenvalues --- 0.34533 0.34888 0.42748 0.43382 0.77643 Eigenvalues --- 0.77722 RFO step: Lambda=-5.07803229D-03 EMin= 3.34494293D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02260812 RMS(Int)= 0.00038020 Iteration 2 RMS(Cart)= 0.00046276 RMS(Int)= 0.00003940 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87939 -0.00015 0.00000 -0.00048 -0.00048 2.87891 R2 2.06573 -0.00006 0.00000 -0.00018 -0.00018 2.06554 R3 2.06440 0.00036 0.00000 0.00103 0.00103 2.06542 R4 2.06570 -0.00029 0.00000 -0.00083 -0.00083 2.06487 R5 2.67981 0.00026 0.00000 0.00060 0.00060 2.68041 R6 2.39168 -0.00067 0.00000 -0.00086 -0.00086 2.39082 R7 2.67201 -0.00002 0.00000 -0.00005 -0.00005 2.67196 R8 2.05857 -0.00021 0.00000 -0.00059 -0.00059 2.05798 R9 2.89623 0.00015 0.00000 0.00051 0.00051 2.89674 R10 2.39212 -0.00017 0.00000 -0.00021 -0.00021 2.39190 R11 2.12633 -0.02053 0.00000 -0.06507 -0.06507 2.06126 R12 2.14307 -0.02305 0.00000 -0.07510 -0.07510 2.06797 R13 2.13977 -0.02314 0.00000 -0.07501 -0.07501 2.06476 A1 1.88816 -0.00001 0.00000 -0.00010 -0.00010 1.88806 A2 1.94053 0.00005 0.00000 0.00079 0.00079 1.94132 A3 1.94281 -0.00010 0.00000 -0.00101 -0.00101 1.94179 A4 1.91944 0.00013 0.00000 0.00164 0.00164 1.92108 A5 1.92390 -0.00012 0.00000 -0.00165 -0.00165 1.92225 A6 1.84926 0.00004 0.00000 0.00035 0.00035 1.84961 A7 2.08608 0.00020 0.00000 0.00079 0.00077 2.08684 A8 2.05324 -0.00010 0.00000 -0.00037 -0.00040 2.05284 A9 2.14386 -0.00010 0.00000 -0.00035 -0.00038 2.14348 A10 2.21746 -0.00004 0.00000 -0.00018 -0.00018 2.21728 A11 2.01544 -0.00013 0.00000 -0.00081 -0.00081 2.01463 A12 2.05024 0.00017 0.00000 0.00099 0.00099 2.05123 A13 2.01462 0.00091 0.00000 0.00357 0.00357 2.01818 A14 2.21817 0.00029 0.00000 0.00113 0.00113 2.21929 A15 2.05013 -0.00120 0.00000 -0.00472 -0.00472 2.04541 A16 1.89301 0.00278 0.00000 0.01605 0.01594 1.90895 A17 1.91683 0.00235 0.00000 0.01381 0.01370 1.93053 A18 1.94042 0.00224 0.00000 0.01482 0.01469 1.95511 A19 1.91116 -0.00299 0.00000 -0.02060 -0.02067 1.89048 A20 1.92152 -0.00243 0.00000 -0.01386 -0.01400 1.90753 A21 1.88089 -0.00206 0.00000 -0.01095 -0.01107 1.86981 D1 3.13254 -0.00003 0.00000 0.00504 0.00504 3.13758 D2 -0.00358 -0.00023 0.00000 -0.00769 -0.00769 -0.01127 D3 -1.04124 0.00016 0.00000 0.00748 0.00748 -1.03375 D4 2.10583 -0.00004 0.00000 -0.00525 -0.00525 2.10058 D5 1.01621 0.00018 0.00000 0.00778 0.00778 1.02398 D6 -2.11991 -0.00002 0.00000 -0.00495 -0.00495 -2.12486 D7 0.02062 -0.00021 0.00000 -0.01120 -0.01120 0.00941 D8 -3.13130 -0.00021 0.00000 -0.01104 -0.01104 3.14084 D9 -3.12675 0.00000 0.00000 0.00222 0.00222 -3.12453 D10 0.00452 0.00000 0.00000 0.00238 0.00238 0.00690 D11 3.10650 -0.00013 0.00000 -0.00514 -0.00514 3.10136 D12 -0.00894 -0.00010 0.00000 -0.00408 -0.00408 -0.01302 D13 -0.02458 -0.00013 0.00000 -0.00529 -0.00529 -0.02988 D14 -3.14003 -0.00010 0.00000 -0.00423 -0.00423 3.13892 D15 2.87577 0.00009 0.00000 -0.01619 -0.01617 2.85960 D16 -1.31939 -0.00047 0.00000 -0.02338 -0.02340 -1.34279 D17 0.76069 -0.00011 0.00000 -0.01876 -0.01876 0.74193 D18 -0.28933 0.00009 0.00000 -0.01706 -0.01704 -0.30637 D19 1.79870 -0.00048 0.00000 -0.02426 -0.02427 1.77443 D20 -2.40441 -0.00012 0.00000 -0.01963 -0.01964 -2.42404 Item Value Threshold Converged? Maximum Force 0.023144 0.000450 NO RMS Force 0.005322 0.000300 NO Maximum Displacement 0.094151 0.001800 NO RMS Displacement 0.022463 0.001200 NO Predicted change in Energy=-2.589786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000727 0.005324 -0.000498 2 6 0 -0.001800 -0.009992 1.522877 3 6 0 1.231376 -0.008114 2.223710 4 6 0 2.529364 0.017530 1.663535 5 6 0 3.684879 0.068521 2.669482 6 1 0 4.614475 -0.201513 2.166772 7 1 0 3.795518 1.077578 3.078267 8 1 0 3.522521 -0.605014 3.514358 9 8 0 2.831455 0.030394 0.434439 10 1 0 1.152038 -0.018863 3.309801 11 8 0 -1.123214 -0.015856 2.108576 12 1 0 -1.038907 -0.002919 -0.342323 13 1 0 0.514423 0.888383 -0.387047 14 1 0 0.535335 -0.856657 -0.404954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523453 0.000000 3 C 2.542707 1.418412 0.000000 4 C 3.028286 2.535219 1.413940 0.000000 5 C 4.551536 3.861667 2.494848 1.532888 0.000000 6 H 5.102933 4.664899 3.389101 2.156135 1.090772 7 H 5.003999 4.245194 2.912700 2.174469 1.094323 8 H 5.013980 4.091563 2.696555 2.190769 1.092623 9 O 2.865494 3.035402 2.400672 1.265741 2.392739 10 H 3.505358 2.127091 1.089038 2.146752 2.613988 11 O 2.389272 1.265166 2.357416 3.679742 4.841435 12 H 1.093038 2.134154 3.426184 4.093464 5.602699 13 H 1.092975 2.172873 2.851978 3.003874 4.479546 14 H 1.092684 2.172991 2.848574 3.003165 4.497526 6 7 8 9 10 6 H 0.000000 7 H 1.771324 0.000000 8 H 1.780777 1.759494 0.000000 9 O 2.496782 3.002638 3.219816 0.000000 10 H 3.650801 2.871198 2.450430 3.330251 0.000000 11 O 5.740987 5.131260 4.889395 4.294680 2.572882 12 H 6.188354 6.019932 6.003594 3.947680 4.258933 13 H 4.951797 4.775959 5.147800 2.603770 3.859577 14 H 4.866454 5.148096 4.934330 2.600694 3.857672 11 12 13 14 11 O 0.000000 12 H 2.452383 0.000000 13 H 3.118916 1.791439 0.000000 14 H 3.126590 1.791935 1.745257 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628066 1.197125 0.010789 2 6 0 -1.317250 -0.294205 -0.004606 3 6 0 0.033232 -0.727547 -0.022125 4 6 0 1.189158 0.086721 -0.016817 5 6 0 2.526901 -0.661018 0.015969 6 1 0 3.329522 0.020606 -0.268587 7 1 0 2.734442 -1.035287 1.023140 8 1 0 2.530747 -1.523355 -0.654990 9 8 0 1.233191 1.351669 -0.008615 10 1 0 0.177935 -1.806887 -0.031698 11 8 0 -2.294835 -1.097221 0.007090 12 1 0 -2.714258 1.319001 0.018862 13 1 0 -1.189525 1.683787 0.885681 14 1 0 -1.199555 1.700098 -0.859471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3367033 1.7171475 1.3202604 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6245135933 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.628066 1.197125 0.010789 2 C 2 1.9255 1.100 -1.317250 -0.294205 -0.004606 3 C 3 1.9255 1.100 0.033232 -0.727547 -0.022125 4 C 4 1.9255 1.100 1.189158 0.086721 -0.016817 5 C 5 1.9255 1.100 2.526901 -0.661018 0.015969 6 H 6 1.4430 1.100 3.329522 0.020606 -0.268587 7 H 7 1.4430 1.100 2.734442 -1.035287 1.023140 8 H 8 1.4430 1.100 2.530747 -1.523355 -0.654990 9 O 9 1.7500 1.100 1.233191 1.351669 -0.008615 10 H 10 1.4430 1.100 0.177935 -1.806887 -0.031698 11 O 11 1.7500 1.100 -2.294835 -1.097221 0.007090 12 H 12 1.4430 1.100 -2.714258 1.319001 0.018862 13 H 13 1.4430 1.100 -1.189525 1.683787 0.885681 14 H 14 1.4430 1.100 -1.199555 1.700098 -0.859471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.23D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000514 -0.000093 -0.000132 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30257081. 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= 4665027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 449. Iteration 1 A*A^-1 deviation from orthogonality is 6.97D-15 for 957 330. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-09 for 1129 1113. Iteration 2 A*A^-1 deviation from unit magnitude is 8.88D-15 for 43. Iteration 2 A*A^-1 deviation from orthogonality is 7.90D-15 for 923 338. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 11. Iteration 2 A^-1*A deviation from orthogonality is 7.27D-16 for 1092 128. Error on total polarization charges = 0.00750 SCF Done: E(RHF) = -343.234193900 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284085342D-01 E2= -0.1316725052D+00 alpha-beta T2 = 0.2366344391D+00 E2= -0.7357167402D+00 beta-beta T2 = 0.4284085342D-01 E2= -0.1316725052D+00 ANorm= 0.1149920061D+01 E2 = -0.9990617507D+00 EUMP2 = -0.34423325565039D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30412617. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.88D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.91D-04 Max=1.51D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.20D-04 Max=3.82D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.53D-05 Max=9.13D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.84D-05 Max=2.13D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.27D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.38D-06 Max=2.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.66D-07 Max=3.92D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-07 Max=4.85D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.53D-08 Max=1.45D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.98D-08 Max=1.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.86D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.31D-09 Max=9.51D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.92D-10 Max=2.41D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.68D-11 Max=8.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018507 -0.000237803 0.000002387 2 6 -0.000261677 0.001007521 -0.000065029 3 6 0.000428135 -0.000378948 0.000012534 4 6 0.000351547 -0.000098513 0.000706825 5 6 -0.001210315 -0.000050346 -0.000116930 6 1 0.000929380 -0.000489926 -0.000827669 7 1 0.000107376 0.001412241 -0.000158338 8 1 -0.000476762 -0.000902621 0.000828045 9 8 -0.000063384 0.000293410 -0.000380817 10 1 0.000021061 -0.000050012 0.000016698 11 8 0.000127570 -0.000402777 -0.000025508 12 1 0.000008819 -0.000020518 0.000002230 13 1 0.000026496 -0.000046310 0.000100125 14 1 -0.000006752 -0.000035398 -0.000094552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412241 RMS 0.000477453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001294304 RMS 0.000365725 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-03 DEPred=-2.59D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2405D-01 Trust test= 9.60D-01 RLast= 1.41D-01 DXMaxT set to 4.24D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00452 0.01048 0.01051 0.01849 Eigenvalues --- 0.01877 0.01904 0.06927 0.07134 0.07171 Eigenvalues --- 0.07285 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16174 0.21999 0.24994 Eigenvalues --- 0.24999 0.25000 0.25008 0.29116 0.30012 Eigenvalues --- 0.30254 0.30727 0.32760 0.34453 0.34456 Eigenvalues --- 0.34535 0.34888 0.42748 0.43391 0.77650 Eigenvalues --- 0.77719 RFO step: Lambda=-1.10215164D-04 EMin= 3.32958249D-03 Quartic linear search produced a step of -0.04917. Iteration 1 RMS(Cart)= 0.02681954 RMS(Int)= 0.00063021 Iteration 2 RMS(Cart)= 0.00065445 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87891 -0.00001 0.00002 -0.00006 -0.00004 2.87887 R2 2.06554 -0.00001 0.00001 -0.00004 -0.00003 2.06551 R3 2.06542 -0.00006 -0.00005 -0.00009 -0.00014 2.06528 R4 2.06487 0.00006 0.00004 0.00011 0.00015 2.06502 R5 2.68041 0.00011 -0.00003 0.00029 0.00027 2.68068 R6 2.39082 -0.00012 0.00004 -0.00021 -0.00016 2.39065 R7 2.67196 -0.00035 0.00000 -0.00078 -0.00078 2.67118 R8 2.05798 0.00002 0.00003 0.00000 0.00003 2.05802 R9 2.89674 -0.00067 -0.00003 -0.00215 -0.00217 2.89456 R10 2.39190 0.00036 0.00001 0.00042 0.00043 2.39234 R11 2.06126 0.00129 0.00320 -0.00039 0.00281 2.06407 R12 2.06797 0.00125 0.00369 -0.00109 0.00260 2.07057 R13 2.06476 0.00127 0.00369 -0.00105 0.00263 2.06739 A1 1.88806 0.00001 0.00001 0.00008 0.00008 1.88814 A2 1.94132 -0.00014 -0.00004 -0.00084 -0.00088 1.94044 A3 1.94179 0.00013 0.00005 0.00072 0.00077 1.94256 A4 1.92108 0.00006 -0.00008 0.00046 0.00038 1.92146 A5 1.92225 -0.00005 0.00008 -0.00035 -0.00026 1.92199 A6 1.84961 0.00000 -0.00002 -0.00007 -0.00009 1.84953 A7 2.08684 -0.00008 -0.00004 -0.00020 -0.00032 2.08652 A8 2.05284 0.00009 0.00002 0.00034 0.00028 2.05312 A9 2.14348 0.00000 0.00002 0.00001 -0.00005 2.14343 A10 2.21728 -0.00010 0.00001 -0.00045 -0.00044 2.21684 A11 2.01463 0.00007 0.00004 0.00029 0.00033 2.01497 A12 2.05123 0.00003 -0.00005 0.00017 0.00012 2.05135 A13 2.01818 -0.00017 -0.00018 -0.00044 -0.00062 2.01756 A14 2.21929 -0.00008 -0.00006 -0.00025 -0.00031 2.21899 A15 2.04541 0.00025 0.00023 0.00062 0.00085 2.04626 A16 1.90895 -0.00035 -0.00078 -0.00161 -0.00239 1.90656 A17 1.93053 -0.00048 -0.00067 -0.00171 -0.00238 1.92815 A18 1.95511 -0.00026 -0.00072 0.00003 -0.00069 1.95443 A19 1.89048 0.00025 0.00102 -0.00107 -0.00005 1.89043 A20 1.90753 0.00028 0.00069 0.00041 0.00111 1.90864 A21 1.86981 0.00060 0.00054 0.00400 0.00456 1.87437 D1 3.13758 -0.00011 -0.00025 -0.00750 -0.00775 3.12983 D2 -0.01127 0.00017 0.00038 0.01497 0.01535 0.00408 D3 -1.03375 -0.00012 -0.00037 -0.00740 -0.00776 -1.04152 D4 2.10058 0.00016 0.00026 0.01507 0.01533 2.11592 D5 1.02398 -0.00013 -0.00038 -0.00756 -0.00795 1.01604 D6 -2.12486 0.00014 0.00024 0.01490 0.01515 -2.10971 D7 0.00941 0.00010 0.00055 0.00864 0.00919 0.01860 D8 3.14084 0.00014 0.00054 0.01081 0.01135 -3.13100 D9 -3.12453 -0.00020 -0.00011 -0.01505 -0.01516 -3.13969 D10 0.00690 -0.00016 -0.00012 -0.01288 -0.01300 -0.00610 D11 3.10136 -0.00002 0.00025 -0.00264 -0.00239 3.09897 D12 -0.01302 0.00001 0.00020 0.00062 0.00082 -0.01220 D13 -0.02988 -0.00007 0.00026 -0.00485 -0.00459 -0.03447 D14 3.13892 -0.00004 0.00021 -0.00159 -0.00138 3.13754 D15 2.85960 -0.00013 0.00079 -0.06302 -0.06223 2.79737 D16 -1.34279 -0.00034 0.00115 -0.06639 -0.06524 -1.40802 D17 0.74193 -0.00008 0.00092 -0.06246 -0.06154 0.68039 D18 -0.30637 -0.00017 0.00084 -0.06596 -0.06512 -0.37149 D19 1.77443 -0.00037 0.00119 -0.06933 -0.06813 1.70630 D20 -2.42404 -0.00011 0.00097 -0.06540 -0.06443 -2.48847 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.097648 0.001800 NO RMS Displacement 0.026839 0.001200 NO Predicted change in Energy=-5.487739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000136 0.009906 0.000128 2 6 0 -0.001372 -0.010940 1.523416 3 6 0 1.231962 -0.013031 2.224254 4 6 0 2.529192 0.023513 1.663968 5 6 0 3.683445 0.069997 2.669830 6 1 0 4.603236 -0.253186 2.177325 7 1 0 3.830465 1.091620 3.037562 8 1 0 3.494750 -0.566575 3.539338 9 8 0 2.830274 0.052497 0.434662 10 1 0 1.153119 -0.038786 3.310147 11 8 0 -1.122442 -0.043515 2.108709 12 1 0 -1.037804 -0.003932 -0.342197 13 1 0 0.509716 0.897972 -0.382095 14 1 0 0.542059 -0.846739 -0.408053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523431 0.000000 3 C 2.542569 1.418552 0.000000 4 C 3.027321 2.534699 1.413529 0.000000 5 C 4.549470 3.859882 2.493030 1.531737 0.000000 6 H 5.098817 4.657113 3.380143 2.154474 1.092257 7 H 5.006748 4.265120 2.938357 2.172769 1.095698 8 H 5.007061 4.073762 2.675083 2.190324 1.094017 9 O 2.863619 3.034408 2.400320 1.265971 2.392526 10 H 3.505419 2.127447 1.089055 2.146477 2.612353 11 O 2.389383 1.265080 2.357434 3.679228 4.839865 12 H 1.093022 2.134187 3.426163 4.092543 5.600711 13 H 1.092898 2.172165 2.853878 3.004885 4.480217 14 H 1.092763 2.173579 2.846063 2.999884 4.492446 6 7 8 9 10 6 H 0.000000 7 H 1.773608 0.000000 8 H 1.783825 1.764680 0.000000 9 O 2.504738 2.975776 3.234778 0.000000 10 H 3.637659 2.918956 2.411291 3.330104 0.000000 11 O 5.729927 5.165519 4.861970 4.293672 2.573257 12 H 6.183159 6.026860 5.993907 3.945722 4.259222 13 H 4.963134 4.770631 5.141299 2.601328 3.863176 14 H 4.850737 5.142287 4.937486 2.598985 3.853724 11 12 13 14 11 O 0.000000 12 H 2.452687 0.000000 13 H 3.123210 1.791602 0.000000 14 H 3.122470 1.791822 1.745203 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626789 1.197408 0.008857 2 6 0 -1.316816 -0.294147 0.004065 3 6 0 0.033585 -0.727966 -0.018493 4 6 0 1.189094 0.086195 -0.017128 5 6 0 2.525522 -0.661615 0.013864 6 1 0 3.318368 0.003671 -0.335156 7 1 0 2.765057 -0.976246 1.035718 8 1 0 2.506184 -1.560726 -0.609111 9 8 0 1.232638 1.351383 -0.007872 10 1 0 0.178231 -1.807300 -0.031046 11 8 0 -2.294734 -1.096707 0.002955 12 1 0 -2.712894 1.320042 0.014851 13 1 0 -1.188651 1.688941 0.881129 14 1 0 -1.197106 1.694950 -0.864044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3367336 1.7184389 1.3210537 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6661396378 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.626789 1.197408 0.008857 2 C 2 1.9255 1.100 -1.316816 -0.294147 0.004065 3 C 3 1.9255 1.100 0.033585 -0.727966 -0.018493 4 C 4 1.9255 1.100 1.189094 0.086195 -0.017128 5 C 5 1.9255 1.100 2.525522 -0.661615 0.013864 6 H 6 1.4430 1.100 3.318368 0.003671 -0.335156 7 H 7 1.4430 1.100 2.765057 -0.976246 1.035718 8 H 8 1.4430 1.100 2.506184 -1.560726 -0.609111 9 O 9 1.7500 1.100 1.232638 1.351383 -0.007872 10 H 10 1.4430 1.100 0.178231 -1.807300 -0.031046 11 O 11 1.7500 1.100 -2.294734 -1.096707 0.002955 12 H 12 1.4430 1.100 -2.712894 1.320042 0.014851 13 H 13 1.4430 1.100 -1.188651 1.688941 0.881129 14 H 14 1.4430 1.100 -1.197106 1.694950 -0.864044 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.23D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001749 -0.000296 0.000089 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30235905. 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= 4605363. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 887. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 1196 148. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 887. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-12 for 1213 1197. Error on total polarization charges = 0.00752 SCF Done: E(RHF) = -343.234204444 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284870186D-01 E2= -0.1316853869D+00 alpha-beta T2 = 0.2366688600D+00 E2= -0.7357612137D+00 beta-beta T2 = 0.4284870186D-01 E2= -0.1316853869D+00 ANorm= 0.1149941852D+01 E2 = -0.9991319875D+00 EUMP2 = -0.34423333643125D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30370172. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.88D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.91D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.20D-04 Max=3.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.54D-05 Max=9.09D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.84D-05 Max=2.08D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.28D-06 Max=1.30D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.37D-06 Max=2.64D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.32D-07 Max=2.71D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-07 Max=4.97D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.38D-08 Max=1.27D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=2.25D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.91D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.32D-09 Max=9.47D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.92D-10 Max=2.41D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.72D-11 Max=8.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046270 0.000794663 0.000021664 2 6 -0.000301739 -0.002320916 -0.000161574 3 6 0.000194514 0.000422129 0.000159575 4 6 -0.000230824 0.000263503 0.000446098 5 6 -0.000464813 -0.000565226 0.000167518 6 1 0.000366192 -0.000124803 -0.000063835 7 1 0.000206774 0.000438278 -0.000427397 8 1 -0.000009420 0.000006169 0.000186318 9 8 0.000218331 0.000333196 -0.000226423 10 1 -0.000074491 -0.000018329 -0.000091478 11 8 0.000145504 0.000796800 -0.000030916 12 1 -0.000015134 0.000027696 0.000002690 13 1 0.000027924 -0.000037866 -0.000146179 14 1 -0.000016550 -0.000015294 0.000163938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320916 RMS 0.000457842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406862 RMS 0.000220802 Search for a local minimum. Step number 3 out of a maximum of 64 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 DE= -8.08D-05 DEPred=-5.49D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 7.1316D-01 4.8873D-01 Trust test= 1.47D+00 RLast= 1.63D-01 DXMaxT set to 4.89D-01 ITU= 1 1 0 Eigenvalues --- 0.00046 0.00452 0.01047 0.01830 0.01874 Eigenvalues --- 0.01899 0.03546 0.06909 0.07134 0.07200 Eigenvalues --- 0.07356 0.15837 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.17268 0.22052 0.24992 Eigenvalues --- 0.24995 0.25000 0.25710 0.29288 0.30012 Eigenvalues --- 0.30245 0.30822 0.33880 0.34453 0.34499 Eigenvalues --- 0.34652 0.35019 0.42758 0.43692 0.77539 Eigenvalues --- 0.77719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.01239014D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70906 -0.70906 Iteration 1 RMS(Cart)= 0.08539753 RMS(Int)= 0.08278179 Iteration 2 RMS(Cart)= 0.08417402 RMS(Int)= 0.01705814 Iteration 3 RMS(Cart)= 0.02074852 RMS(Int)= 0.00038847 Iteration 4 RMS(Cart)= 0.00040295 RMS(Int)= 0.00005203 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87887 -0.00004 -0.00003 -0.00043 -0.00045 2.87841 R2 2.06551 0.00001 -0.00002 -0.00007 -0.00009 2.06542 R3 2.06528 0.00003 -0.00010 -0.00040 -0.00050 2.06478 R4 2.06502 -0.00006 0.00011 0.00030 0.00041 2.06543 R5 2.68068 0.00025 0.00019 0.00223 0.00242 2.68310 R6 2.39065 -0.00016 -0.00012 -0.00114 -0.00125 2.38940 R7 2.67118 0.00006 -0.00055 -0.00315 -0.00370 2.66748 R8 2.05802 -0.00009 0.00002 -0.00033 -0.00030 2.05771 R9 2.89456 -0.00003 -0.00154 -0.00963 -0.01117 2.88339 R10 2.39234 0.00028 0.00031 0.00252 0.00282 2.39516 R11 2.06407 0.00038 0.00199 0.01012 0.01211 2.07618 R12 2.07057 0.00029 0.00184 0.00811 0.00995 2.08052 R13 2.06739 0.00015 0.00187 0.00744 0.00930 2.07670 A1 1.88814 -0.00001 0.00006 0.00032 0.00038 1.88852 A2 1.94044 0.00027 -0.00063 -0.00054 -0.00116 1.93927 A3 1.94256 -0.00028 0.00054 -0.00017 0.00037 1.94293 A4 1.92146 -0.00006 0.00027 0.00193 0.00220 1.92366 A5 1.92199 0.00008 -0.00019 -0.00109 -0.00128 1.92071 A6 1.84953 0.00000 -0.00006 -0.00044 -0.00050 1.84903 A7 2.08652 0.00012 -0.00023 -0.00040 -0.00070 2.08582 A8 2.05312 -0.00001 0.00020 0.00122 0.00135 2.05447 A9 2.14343 -0.00009 -0.00004 -0.00071 -0.00082 2.14261 A10 2.21684 0.00008 -0.00031 -0.00130 -0.00162 2.21522 A11 2.01497 -0.00012 0.00024 0.00017 0.00040 2.01536 A12 2.05135 0.00004 0.00009 0.00117 0.00125 2.05260 A13 2.01756 0.00030 -0.00044 -0.00038 -0.00085 2.01671 A14 2.21899 0.00005 -0.00022 -0.00088 -0.00113 2.21786 A15 2.04626 -0.00035 0.00060 0.00092 0.00149 2.04775 A16 1.90656 0.00013 -0.00170 -0.00869 -0.01050 1.89606 A17 1.92815 -0.00041 -0.00169 -0.01456 -0.01635 1.91180 A18 1.95443 0.00022 -0.00049 0.00183 0.00135 1.95577 A19 1.89043 -0.00012 -0.00004 -0.00582 -0.00610 1.88433 A20 1.90864 -0.00007 0.00079 0.00442 0.00520 1.91384 A21 1.87437 0.00023 0.00323 0.02311 0.02636 1.90073 D1 3.12983 0.00029 -0.00549 0.03124 0.02575 -3.12760 D2 0.00408 -0.00034 0.01088 0.02346 0.03435 0.03843 D3 -1.04152 0.00038 -0.00551 0.03351 0.02800 -1.01352 D4 2.11592 -0.00025 0.01087 0.02572 0.03660 2.15251 D5 1.01604 0.00037 -0.00564 0.03250 0.02686 1.04290 D6 -2.10971 -0.00026 0.01074 0.02471 0.03546 -2.07426 D7 0.01860 -0.00027 0.00651 -0.01138 -0.00487 0.01373 D8 -3.13100 -0.00029 0.00805 -0.00383 0.00421 -3.12679 D9 -3.13969 0.00040 -0.01075 -0.00316 -0.01390 3.12959 D10 -0.00610 0.00038 -0.00922 0.00439 -0.00482 -0.01093 D11 3.09897 0.00001 -0.00169 -0.00997 -0.01166 3.08731 D12 -0.01220 0.00001 0.00058 0.00363 0.00421 -0.00800 D13 -0.03447 0.00003 -0.00325 -0.01765 -0.02090 -0.05537 D14 3.13754 0.00003 -0.00098 -0.00405 -0.00504 3.13250 D15 2.79737 -0.00006 -0.04413 -0.38535 -0.42957 2.36780 D16 -1.40802 -0.00038 -0.04626 -0.40673 -0.45287 -1.86090 D17 0.68039 -0.00021 -0.04364 -0.38618 -0.42982 0.25057 D18 -0.37149 -0.00005 -0.04618 -0.39758 -0.44386 -0.81536 D19 1.70630 -0.00037 -0.04831 -0.41896 -0.46717 1.23913 D20 -2.48847 -0.00021 -0.04569 -0.39841 -0.44411 -2.93258 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000221 0.000300 YES Maximum Displacement 0.639679 0.001800 NO RMS Displacement 0.185338 0.001200 NO Predicted change in Energy=-2.936014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002356 0.044000 0.004713 2 6 0 0.002375 -0.081006 1.522766 3 6 0 1.236499 -0.076996 2.224800 4 6 0 2.527880 0.049032 1.668933 5 6 0 3.675244 0.094654 2.673730 6 1 0 4.483553 -0.556416 2.313432 7 1 0 4.068623 1.120991 2.737067 8 1 0 3.359485 -0.228071 3.675636 9 8 0 2.823076 0.173483 0.442622 10 1 0 1.160727 -0.184422 3.305731 11 8 0 -1.113904 -0.212100 2.101975 12 1 0 -1.035248 0.034888 -0.338636 13 1 0 0.497628 0.964169 -0.314416 14 1 0 0.558442 -0.773404 -0.461359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523191 0.000000 3 C 2.542938 1.419834 0.000000 4 C 3.024553 2.533071 1.411572 0.000000 5 C 4.540521 3.852991 2.485655 1.525826 0.000000 6 H 5.076594 4.575164 3.283453 2.146300 1.098667 7 H 5.015994 4.410634 3.117453 2.159605 1.100966 8 H 4.981969 3.990823 2.575814 2.189797 1.098940 9 O 2.857444 3.031143 2.399193 1.267466 2.389613 10 H 3.505812 2.128717 1.088895 2.145394 2.607701 11 O 2.389588 1.264416 2.357484 3.676725 4.832902 12 H 1.092975 2.134223 3.427033 4.089794 5.591660 13 H 1.092634 2.170922 2.842107 2.982126 4.447732 14 H 1.092979 2.173793 2.856606 3.015499 4.505194 6 7 8 9 10 6 H 0.000000 7 H 1.779136 0.000000 8 H 1.796368 1.789904 0.000000 9 O 2.605738 2.777343 3.301721 0.000000 10 H 3.487723 3.237799 2.230084 3.329999 0.000000 11 O 5.612022 5.388790 4.742138 4.289748 2.573662 12 H 6.151445 6.057150 5.957953 3.939065 4.260494 13 H 5.010526 4.699803 5.052938 2.570214 3.855441 14 H 4.811762 5.112732 5.025730 2.615787 3.860132 11 12 13 14 11 O 0.000000 12 H 2.454337 0.000000 13 H 3.133622 1.792723 0.000000 14 H 3.111669 1.791157 1.744835 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621332 1.199215 0.015072 2 6 0 -1.315980 -0.293037 0.007817 3 6 0 0.034559 -0.730409 -0.018226 4 6 0 1.188994 0.081862 -0.023828 5 6 0 2.519036 -0.664558 0.020790 6 1 0 3.201787 -0.209322 -0.709744 7 1 0 2.968957 -0.555810 1.019725 8 1 0 2.399669 -1.734162 -0.201404 9 8 0 1.232051 1.348563 -0.014759 10 1 0 0.176974 -1.809796 -0.036540 11 8 0 -2.294744 -1.093461 -0.001764 12 1 0 -2.706410 1.325545 0.050301 13 1 0 -1.155787 1.692034 0.871954 14 1 0 -1.215311 1.692259 -0.871866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3400962 1.7232243 1.3243585 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.8497499058 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.621332 1.199215 0.015072 2 C 2 1.9255 1.100 -1.315980 -0.293037 0.007817 3 C 3 1.9255 1.100 0.034559 -0.730409 -0.018226 4 C 4 1.9255 1.100 1.188994 0.081862 -0.023828 5 C 5 1.9255 1.100 2.519036 -0.664558 0.020790 6 H 6 1.4430 1.100 3.201787 -0.209322 -0.709744 7 H 7 1.4430 1.100 2.968957 -0.555810 1.019725 8 H 8 1.4430 1.100 2.399669 -1.734162 -0.201404 9 O 9 1.7500 1.100 1.232051 1.348563 -0.014759 10 H 10 1.4430 1.100 0.176974 -1.809796 -0.036540 11 O 11 1.7500 1.100 -2.294744 -1.093461 -0.001764 12 H 12 1.4430 1.100 -2.706410 1.325545 0.050301 13 H 13 1.4430 1.100 -1.155787 1.692034 0.871954 14 H 14 1.4430 1.100 -1.215311 1.692259 -0.871866 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.17D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.011046 -0.002173 0.000556 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30259843. 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= 4672512. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 931 441. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 650. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-08 for 1128 1113. Iteration 2 A*A^-1 deviation from unit magnitude is 7.99D-15 for 377. Iteration 2 A*A^-1 deviation from orthogonality is 5.16D-15 for 1192 127. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 292. Iteration 2 A^-1*A deviation from orthogonality is 5.90D-16 for 1242 5. Error on total polarization charges = 0.00757 SCF Done: E(RHF) = -343.234262651 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4288132138D-01 E2= -0.1317377781D+00 alpha-beta T2 = 0.2367613011D+00 E2= -0.7358717335D+00 beta-beta T2 = 0.4288132138D-01 E2= -0.1317377781D+00 ANorm= 0.1150010410D+01 E2 = -0.9993472897D+00 EUMP2 = -0.34423360994112D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30417998. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.72D-03 Max=1.84D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.52D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.91D-04 Max=1.53D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.19D-04 Max=3.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.87D-05 Max=2.33D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.44D-06 Max=1.24D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-06 Max=2.70D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.54D-07 Max=6.89D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-07 Max=3.65D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.94D-08 Max=2.02D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.33D-08 Max=2.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.45D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.34D-09 Max=9.27D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.96D-10 Max=2.87D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.90D-11 Max=9.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344859 0.001509448 0.000221637 2 6 -0.000503514 -0.004205232 -0.000902426 3 6 -0.000765196 -0.000081831 0.000755919 4 6 -0.003800306 0.003536702 -0.000566780 5 6 0.002081334 -0.001814304 0.001100404 6 1 -0.000822194 0.002441076 0.002293557 7 1 -0.000456078 -0.003726868 -0.000091891 8 1 0.003227695 0.001547007 -0.003106370 9 8 0.001824060 -0.000747081 0.000878433 10 1 -0.000661900 0.000226533 -0.000662849 11 8 0.000330496 0.001434653 0.000006605 12 1 -0.000089794 -0.000024567 -0.000016400 13 1 -0.000026504 -0.000054543 -0.000322383 14 1 0.000006760 -0.000040992 0.000412546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205232 RMS 0.001654519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004299758 RMS 0.001483047 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.74D-04 DEPred=-2.94D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 8.2194D-01 3.2799D+00 Trust test= 9.32D-01 RLast= 1.09D+00 DXMaxT set to 8.22D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00452 0.01229 0.01830 0.01873 Eigenvalues --- 0.01919 0.03454 0.06936 0.07140 0.07296 Eigenvalues --- 0.07381 0.15820 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16246 0.17673 0.22055 0.24987 Eigenvalues --- 0.24991 0.25030 0.26437 0.29399 0.30012 Eigenvalues --- 0.30255 0.30860 0.34452 0.34460 0.34540 Eigenvalues --- 0.34857 0.41484 0.42801 0.48714 0.77578 Eigenvalues --- 0.77792 RFO step: Lambda=-3.44434629D-04 EMin= 3.67136275D-04 Quartic linear search produced a step of -0.16188. Iteration 1 RMS(Cart)= 0.03538863 RMS(Int)= 0.00103821 Iteration 2 RMS(Cart)= 0.00117520 RMS(Int)= 0.00010689 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00010689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87841 -0.00018 0.00007 -0.00049 -0.00042 2.87799 R2 2.06542 0.00009 0.00001 0.00010 0.00011 2.06554 R3 2.06478 0.00004 0.00008 -0.00028 -0.00020 2.06458 R4 2.06543 -0.00014 -0.00007 0.00010 0.00003 2.06546 R5 2.68310 0.00085 -0.00039 0.00193 0.00154 2.68464 R6 2.38940 -0.00044 0.00020 -0.00077 -0.00057 2.38883 R7 2.66748 0.00179 0.00060 0.00085 0.00144 2.66893 R8 2.05771 -0.00063 0.00005 -0.00112 -0.00108 2.05664 R9 2.88339 0.00311 0.00181 0.00182 0.00363 2.88703 R10 2.39516 -0.00050 -0.00046 0.00060 0.00015 2.39531 R11 2.07618 -0.00280 -0.00196 0.00019 -0.00177 2.07441 R12 2.08052 -0.00364 -0.00161 -0.00241 -0.00402 2.07650 R13 2.07670 -0.00421 -0.00151 -0.00349 -0.00500 2.07170 A1 1.88852 0.00000 -0.00006 0.00023 0.00017 1.88870 A2 1.93927 0.00062 0.00019 0.00063 0.00081 1.94009 A3 1.94293 -0.00070 -0.00006 -0.00126 -0.00132 1.94161 A4 1.92366 -0.00013 -0.00036 0.00109 0.00074 1.92440 A5 1.92071 0.00018 0.00021 -0.00054 -0.00034 1.92037 A6 1.84903 0.00003 0.00008 -0.00015 -0.00007 1.84896 A7 2.08582 0.00078 0.00011 0.00135 0.00146 2.08728 A8 2.05447 -0.00027 -0.00022 0.00004 -0.00018 2.05429 A9 2.14261 -0.00048 0.00013 -0.00128 -0.00115 2.14146 A10 2.21522 0.00024 0.00026 -0.00040 -0.00013 2.21508 A11 2.01536 -0.00084 -0.00006 -0.00251 -0.00258 2.01279 A12 2.05260 0.00060 -0.00020 0.00291 0.00270 2.05531 A13 2.01671 0.00403 0.00014 0.00989 0.00960 2.02631 A14 2.21786 0.00031 0.00018 0.00085 0.00059 2.21845 A15 2.04775 -0.00430 -0.00024 -0.00870 -0.00937 2.03838 A16 1.89606 0.00216 0.00170 0.00307 0.00476 1.90082 A17 1.91180 0.00000 0.00265 -0.00680 -0.00414 1.90767 A18 1.95577 0.00277 -0.00022 0.01100 0.01076 1.96653 A19 1.88433 -0.00173 0.00099 -0.01005 -0.00902 1.87531 A20 1.91384 -0.00200 -0.00084 -0.00347 -0.00435 1.90948 A21 1.90073 -0.00136 -0.00427 0.00540 0.00112 1.90185 D1 -3.12760 0.00039 -0.00417 0.00941 0.00525 -3.12236 D2 0.03843 -0.00068 -0.00556 0.00447 -0.00109 0.03734 D3 -1.01352 0.00061 -0.00453 0.01131 0.00677 -1.00675 D4 2.15251 -0.00046 -0.00592 0.00636 0.00043 2.15295 D5 1.04290 0.00060 -0.00435 0.01071 0.00636 1.04926 D6 -2.07426 -0.00047 -0.00574 0.00577 0.00002 -2.07423 D7 0.01373 -0.00047 0.00079 -0.00623 -0.00543 0.00830 D8 -3.12679 -0.00049 -0.00068 -0.00179 -0.00247 -3.12925 D9 3.12959 0.00066 0.00225 -0.00100 0.00125 3.13085 D10 -0.01093 0.00064 0.00078 0.00344 0.00422 -0.00670 D11 3.08731 0.00070 0.00189 0.03350 0.03546 3.12278 D12 -0.00800 -0.00024 -0.00068 -0.02071 -0.02147 -0.02947 D13 -0.05537 0.00073 0.00338 0.02897 0.03243 -0.02294 D14 3.13250 -0.00021 0.00082 -0.02524 -0.02451 3.10800 D15 2.36780 0.00002 0.06954 -0.16112 -0.09148 2.27631 D16 -1.86090 -0.00081 0.07331 -0.17529 -0.10194 -1.96283 D17 0.25057 -0.00071 0.06958 -0.16590 -0.09627 0.15430 D18 -0.81536 0.00096 0.07185 -0.11223 -0.04040 -0.85576 D19 1.23913 0.00013 0.07562 -0.12640 -0.05086 1.18828 D20 -2.93258 0.00023 0.07189 -0.11701 -0.04519 -2.97778 Item Value Threshold Converged? Maximum Force 0.004300 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.117893 0.001800 NO RMS Displacement 0.035404 0.001200 NO Predicted change in Energy=-1.945539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000349 0.046556 0.002997 2 6 0 -0.001469 -0.095496 1.519326 3 6 0 1.229860 -0.072961 2.227542 4 6 0 2.521782 0.081088 1.678088 5 6 0 3.679030 0.094818 2.675386 6 1 0 4.450293 -0.608272 2.335051 7 1 0 4.131009 1.096233 2.693518 8 1 0 3.364842 -0.172775 3.691034 9 8 0 2.822551 0.197702 0.452280 10 1 0 1.148681 -0.192004 3.306287 11 8 0 -1.116876 -0.250113 2.093737 12 1 0 -1.036082 0.024332 -0.343475 13 1 0 0.482443 0.977225 -0.305319 14 1 0 0.570323 -0.757530 -0.469457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522969 0.000000 3 C 2.544519 1.420651 0.000000 4 C 3.027333 2.534400 1.412337 0.000000 5 C 4.547162 3.862482 2.495426 1.527748 0.000000 6 H 5.066486 4.554837 3.266391 2.150808 1.097730 7 H 5.040147 4.458287 3.162407 2.156671 1.098839 8 H 4.996953 4.006787 2.590352 2.197077 1.096294 9 O 2.861735 3.033091 2.400308 1.267543 2.384605 10 H 3.505325 2.127296 1.088326 2.147329 2.623542 11 O 2.389016 1.264115 2.357213 3.677267 4.843347 12 H 1.093035 2.134200 3.428423 4.092473 5.599176 13 H 1.092529 2.171228 2.841990 2.982594 4.458858 14 H 1.092995 2.172669 2.859620 3.020500 4.503398 6 7 8 9 10 6 H 0.000000 7 H 1.770813 0.000000 8 H 1.790685 1.786738 0.000000 9 O 2.616097 2.746373 3.304672 0.000000 10 H 3.466587 3.305953 2.249394 3.331527 0.000000 11 O 5.583895 5.450934 4.758481 4.291154 2.570292 12 H 6.137997 6.088606 5.973629 3.943645 4.259196 13 H 5.022867 4.724322 5.059799 2.580256 3.854176 14 H 4.789751 5.110708 5.045886 2.614307 3.861420 11 12 13 14 11 O 0.000000 12 H 2.453946 0.000000 13 H 3.133632 1.793148 0.000000 14 H 3.110317 1.791010 1.744718 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623359 1.200112 0.012944 2 6 0 -1.319220 -0.292166 0.006671 3 6 0 0.031304 -0.732855 -0.004516 4 6 0 1.188071 0.077439 -0.001528 5 6 0 2.525643 -0.660655 0.010013 6 1 0 3.167156 -0.246761 -0.778761 7 1 0 3.029361 -0.484579 0.970592 8 1 0 2.413641 -1.740720 -0.140908 9 8 0 1.234586 1.344019 -0.018134 10 1 0 0.168611 -1.812365 -0.020579 11 8 0 -2.298474 -1.091428 -0.008490 12 1 0 -2.708576 1.327495 0.041293 13 1 0 -1.162021 1.692990 0.871930 14 1 0 -1.211701 1.691953 -0.872080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3576512 1.7167387 1.3213904 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.7131324266 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.623359 1.200112 0.012944 2 C 2 1.9255 1.100 -1.319220 -0.292166 0.006671 3 C 3 1.9255 1.100 0.031304 -0.732855 -0.004516 4 C 4 1.9255 1.100 1.188071 0.077439 -0.001528 5 C 5 1.9255 1.100 2.525643 -0.660655 0.010013 6 H 6 1.4430 1.100 3.167156 -0.246761 -0.778761 7 H 7 1.4430 1.100 3.029361 -0.484579 0.970592 8 H 8 1.4430 1.100 2.413641 -1.740720 -0.140908 9 O 9 1.7500 1.100 1.234586 1.344019 -0.018134 10 H 10 1.4430 1.100 0.168611 -1.812365 -0.020579 11 O 11 1.7500 1.100 -2.298474 -1.091428 -0.008490 12 H 12 1.4430 1.100 -2.708576 1.327495 0.041293 13 H 13 1.4430 1.100 -1.162021 1.692990 0.871930 14 H 14 1.4430 1.100 -1.211701 1.691953 -0.872080 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.15D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001823 -0.000456 -0.000006 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30265087. 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= 4687500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1208 151. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 681. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-12 for 1154 1116. Error on total polarization charges = 0.00755 SCF Done: E(RHF) = -343.234658470 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4286702880D-01 E2= -0.1317031492D+00 alpha-beta T2 = 0.2366942518D+00 E2= -0.7357443516D+00 beta-beta T2 = 0.4286702880D-01 E2= -0.1317031492D+00 ANorm= 0.1149968830D+01 E2 = -0.9991506500D+00 EUMP2 = -0.34423380911972D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30428620. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.83D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.59D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.19D-04 Max=3.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.55D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.87D-05 Max=2.34D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.46D-06 Max=1.26D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.45D-06 Max=2.62D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.94D-07 Max=7.66D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.99D-07 Max=3.56D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.15D-08 Max=2.14D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.38D-08 Max=2.21D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.46D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=9.27D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.99D-10 Max=2.92D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.94D-11 Max=9.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189056 0.000961638 0.000180719 2 6 -0.000019602 -0.002704123 -0.000667052 3 6 -0.000069442 0.001216845 0.000358300 4 6 -0.002069268 -0.003437043 -0.000873159 5 6 0.001111140 0.000420339 0.000375374 6 1 -0.001055732 0.001610920 0.001294940 7 1 -0.000200403 -0.002204321 0.000443102 8 1 0.001917165 0.000960778 -0.001709866 9 8 0.000751507 0.001767310 0.000637457 10 1 -0.000305004 0.000506820 -0.000186653 11 8 0.000137958 0.000877927 0.000093068 12 1 -0.000018752 0.000051964 0.000007721 13 1 -0.000023226 0.000008246 -0.000278184 14 1 0.000032717 -0.000037299 0.000324234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437043 RMS 0.001115317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366988 RMS 0.000834217 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.99D-04 DEPred=-1.95D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.3823D+00 5.8752D-01 Trust test= 1.02D+00 RLast= 1.96D-01 DXMaxT set to 8.22D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00452 0.01827 0.01838 0.01867 Eigenvalues --- 0.03163 0.03304 0.06863 0.07142 0.07237 Eigenvalues --- 0.07310 0.14213 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16349 0.16392 0.21997 0.22956 Eigenvalues --- 0.24995 0.25036 0.25060 0.28756 0.29998 Eigenvalues --- 0.30175 0.30294 0.31089 0.34454 0.34468 Eigenvalues --- 0.34547 0.34886 0.42700 0.43774 0.77550 Eigenvalues --- 0.77690 RFO step: Lambda=-4.56498022D-04 EMin= 3.28544400D-04 Quartic linear search produced a step of 0.07389. Iteration 1 RMS(Cart)= 0.04633113 RMS(Int)= 0.00177396 Iteration 2 RMS(Cart)= 0.00181280 RMS(Int)= 0.00007054 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00007052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87799 -0.00014 -0.00003 -0.00094 -0.00097 2.87703 R2 2.06554 0.00001 0.00001 0.00013 0.00014 2.06568 R3 2.06458 0.00008 -0.00001 -0.00020 -0.00022 2.06436 R4 2.06546 -0.00010 0.00000 -0.00001 -0.00001 2.06546 R5 2.68464 0.00025 0.00011 0.00231 0.00242 2.68706 R6 2.38883 -0.00019 -0.00004 -0.00093 -0.00098 2.38786 R7 2.66893 0.00025 0.00011 0.00164 0.00175 2.67068 R8 2.05664 -0.00022 -0.00008 -0.00176 -0.00184 2.05479 R9 2.88703 0.00161 0.00027 0.00838 0.00865 2.89568 R10 2.39531 -0.00028 0.00001 -0.00007 -0.00006 2.39525 R11 2.07441 -0.00217 -0.00013 -0.00744 -0.00757 2.06684 R12 2.07650 -0.00209 -0.00030 -0.01003 -0.01033 2.06618 R13 2.07170 -0.00237 -0.00037 -0.01179 -0.01216 2.05954 A1 1.88870 0.00000 0.00001 0.00035 0.00036 1.88906 A2 1.94009 0.00049 0.00006 0.00244 0.00250 1.94259 A3 1.94161 -0.00055 -0.00010 -0.00346 -0.00356 1.93805 A4 1.92440 -0.00014 0.00005 0.00084 0.00089 1.92529 A5 1.92037 0.00018 -0.00002 -0.00010 -0.00012 1.92025 A6 1.84896 0.00002 -0.00001 -0.00007 -0.00008 1.84888 A7 2.08728 0.00030 0.00011 0.00248 0.00256 2.08984 A8 2.05429 -0.00002 -0.00001 -0.00001 -0.00005 2.05424 A9 2.14146 -0.00027 -0.00009 -0.00224 -0.00236 2.13910 A10 2.21508 -0.00010 -0.00001 -0.00120 -0.00121 2.21387 A11 2.01279 -0.00025 -0.00019 -0.00406 -0.00425 2.00854 A12 2.05531 0.00034 0.00020 0.00527 0.00547 2.06078 A13 2.02631 0.00174 0.00071 0.01730 0.01780 2.04411 A14 2.21845 0.00032 0.00004 0.00146 0.00129 2.21974 A15 2.03838 -0.00205 -0.00069 -0.01841 -0.01931 2.01907 A16 1.90082 0.00067 0.00035 0.00760 0.00786 1.90868 A17 1.90767 0.00069 -0.00031 -0.00142 -0.00176 1.90590 A18 1.96653 0.00166 0.00079 0.02223 0.02291 1.98944 A19 1.87531 -0.00091 -0.00067 -0.01659 -0.01725 1.85806 A20 1.90948 -0.00104 -0.00032 -0.00998 -0.01046 1.89903 A21 1.90185 -0.00119 0.00008 -0.00369 -0.00367 1.89818 D1 -3.12236 0.00027 0.00039 0.00865 0.00905 -3.11331 D2 0.03734 -0.00042 -0.00008 -0.00551 -0.00560 0.03174 D3 -1.00675 0.00040 0.00050 0.01143 0.01194 -0.99481 D4 2.15295 -0.00030 0.00003 -0.00274 -0.00271 2.15024 D5 1.04926 0.00039 0.00047 0.01069 0.01116 1.06042 D6 -2.07423 -0.00031 0.00000 -0.00348 -0.00349 -2.07772 D7 0.00830 -0.00025 -0.00040 -0.00791 -0.00831 -0.00001 D8 -3.12925 -0.00045 -0.00018 -0.01275 -0.01292 3.14101 D9 3.13085 0.00049 0.00009 0.00702 0.00710 3.13795 D10 -0.00670 0.00028 0.00031 0.00218 0.00249 -0.00421 D11 3.12278 -0.00039 0.00262 -0.00358 -0.00106 3.12172 D12 -0.02947 0.00073 -0.00159 0.03702 0.03553 0.00606 D13 -0.02294 -0.00018 0.00240 0.00135 0.00365 -0.01929 D14 3.10800 0.00094 -0.00181 0.04195 0.04024 -3.13495 D15 2.27631 0.00058 -0.00676 -0.08259 -0.08937 2.18694 D16 -1.96283 0.00027 -0.00753 -0.09898 -0.10662 -2.06945 D17 0.15430 0.00034 -0.00711 -0.08991 -0.09713 0.05717 D18 -0.85576 -0.00043 -0.00299 -0.11896 -0.12182 -0.97758 D19 1.18828 -0.00075 -0.00376 -0.13535 -0.13906 1.04921 D20 -2.97778 -0.00068 -0.00334 -0.12628 -0.12957 -3.10735 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.168122 0.001800 NO RMS Displacement 0.046264 0.001200 NO Predicted change in Energy=-2.461256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002092 0.052312 0.000058 2 6 0 -0.008600 -0.117086 1.513048 3 6 0 1.218574 -0.092018 2.230897 4 6 0 2.513160 0.079225 1.690500 5 6 0 3.685277 0.096929 2.677339 6 1 0 4.420731 -0.656132 2.380290 7 1 0 4.191092 1.064423 2.617541 8 1 0 3.395777 -0.083809 3.712384 9 8 0 2.818442 0.247547 0.471872 10 1 0 1.125904 -0.219443 3.306772 11 8 0 -1.125520 -0.280098 2.081028 12 1 0 -1.037168 0.032403 -0.350812 13 1 0 0.479505 0.988199 -0.292430 14 1 0 0.571655 -0.743650 -0.481492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522457 0.000000 3 C 2.547057 1.421933 0.000000 4 C 3.030645 2.535607 1.413261 0.000000 5 C 4.557029 3.878931 2.513888 1.532326 0.000000 6 H 5.072352 4.545509 3.254896 2.157634 1.093724 7 H 5.045630 4.500365 3.212898 2.155337 1.093375 8 H 5.034422 4.053144 2.633455 2.212150 1.089860 9 O 2.866380 3.034662 2.401885 1.267511 2.374484 10 H 3.504366 2.124858 1.087351 2.150818 2.654556 11 O 2.388100 1.263599 2.356398 3.677175 4.862252 12 H 1.093109 2.134074 3.430608 4.095604 5.610289 13 H 1.092414 2.172476 2.842581 2.982281 4.459917 14 H 1.092992 2.169670 2.863596 3.027229 4.514358 6 7 8 9 10 6 H 0.000000 7 H 1.751951 0.000000 8 H 1.775544 1.774724 0.000000 9 O 2.650665 2.674949 3.308176 0.000000 10 H 3.450355 3.393926 2.309814 3.334580 0.000000 11 O 5.567033 5.510168 4.810611 4.292159 2.564183 12 H 6.141796 6.100073 6.014488 3.948268 4.256786 13 H 5.037908 4.716950 5.068765 2.569699 3.851036 14 H 4.797170 5.096416 5.098985 2.634279 3.864314 11 12 13 14 11 O 0.000000 12 H 2.453429 0.000000 13 H 3.133366 1.793669 0.000000 14 H 3.108342 1.790990 1.744574 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625312 1.201994 0.005329 2 6 0 -1.324644 -0.290473 0.001069 3 6 0 0.024976 -0.738083 -0.006790 4 6 0 1.185377 0.068611 -0.011415 5 6 0 2.537363 -0.652363 0.007328 6 1 0 3.143051 -0.309069 -0.836190 7 1 0 3.081483 -0.372694 0.913522 8 1 0 2.460758 -1.738732 -0.034258 9 8 0 1.237967 1.335005 -0.003302 10 1 0 0.152442 -1.817935 -0.008829 11 8 0 -2.305401 -1.087216 0.000893 12 1 0 -2.710056 1.332286 0.040591 13 1 0 -1.155807 1.698982 0.857348 14 1 0 -1.218960 1.686731 -0.886040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3918316 1.7059562 1.3167548 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.5226926595 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.625312 1.201994 0.005329 2 C 2 1.9255 1.100 -1.324644 -0.290473 0.001069 3 C 3 1.9255 1.100 0.024976 -0.738083 -0.006790 4 C 4 1.9255 1.100 1.185377 0.068611 -0.011415 5 C 5 1.9255 1.100 2.537363 -0.652363 0.007328 6 H 6 1.4430 1.100 3.143051 -0.309069 -0.836190 7 H 7 1.4430 1.100 3.081483 -0.372694 0.913522 8 H 8 1.4430 1.100 2.460758 -1.738732 -0.034258 9 O 9 1.7500 1.100 1.237967 1.335005 -0.003302 10 H 10 1.4430 1.100 0.152442 -1.817935 -0.008829 11 O 11 1.7500 1.100 -2.305401 -1.087216 0.000893 12 H 12 1.4430 1.100 -2.710056 1.332286 0.040591 13 H 13 1.4430 1.100 -1.155807 1.698982 0.857348 14 H 14 1.4430 1.100 -1.218960 1.686731 -0.886040 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002987 -0.000463 0.000003 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30265051. 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= 4687500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 263. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 988 369. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-09 for 1153 1135. Iteration 2 A*A^-1 deviation from unit magnitude is 8.66D-15 for 263. Iteration 2 A*A^-1 deviation from orthogonality is 5.60D-15 for 783 51. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 4. Iteration 2 A^-1*A deviation from orthogonality is 6.26D-16 for 1206 154. Error on total polarization charges = 0.00754 SCF Done: E(RHF) = -343.235048377 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284450947D-01 E2= -0.1316566721D+00 alpha-beta T2 = 0.2365597156D+00 E2= -0.7355336880D+00 beta-beta T2 = 0.4284450947D-01 E2= -0.1316566721D+00 ANorm= 0.1149890749D+01 E2 = -0.9988470323D+00 EUMP2 = -0.34423389540906D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30428600. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.82D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-04 Max=3.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=2.33D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.48D-06 Max=1.30D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.53D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.33D-07 Max=8.32D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.04D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.32D-08 Max=2.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.43D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.51D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.34D-09 Max=9.05D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.06D-10 Max=2.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=9.06D-11 Max=9.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107715 0.000126344 0.000028476 2 6 0.000606574 -0.000361208 -0.000092537 3 6 0.001436766 -0.000316284 -0.000614466 4 6 0.000452041 0.002472229 0.000610950 5 6 -0.000976024 -0.000818819 -0.001703411 6 1 0.000034374 -0.001263005 -0.000491831 7 1 -0.000140328 0.001599097 -0.000083917 8 1 -0.001260793 -0.000403121 0.002152365 9 8 -0.000606722 -0.001022743 -0.000599407 10 1 0.000501057 -0.000164867 0.000580534 11 8 -0.000272267 0.000170676 0.000223957 12 1 0.000084828 -0.000034677 0.000039563 13 1 -0.000033885 0.000030789 0.000011418 14 1 0.000066664 -0.000014411 -0.000061695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472229 RMS 0.000811540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002689200 RMS 0.000823299 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -8.63D-05 DEPred=-2.46D-04 R= 3.51D-01 Trust test= 3.51D-01 RLast= 2.92D-01 DXMaxT set to 8.22D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00036 0.00450 0.01782 0.01836 0.01870 Eigenvalues --- 0.03041 0.03723 0.06682 0.07145 0.07291 Eigenvalues --- 0.07332 0.14773 0.15966 0.16000 0.16000 Eigenvalues --- 0.16189 0.16313 0.16359 0.22048 0.24596 Eigenvalues --- 0.24997 0.25031 0.26314 0.29433 0.29984 Eigenvalues --- 0.30101 0.31016 0.32346 0.34456 0.34475 Eigenvalues --- 0.34547 0.35030 0.42707 0.46137 0.77559 Eigenvalues --- 0.77740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.01773331D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60564 0.39436 Iteration 1 RMS(Cart)= 0.02591487 RMS(Int)= 0.00056202 Iteration 2 RMS(Cart)= 0.00059423 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87703 0.00001 0.00038 -0.00037 0.00001 2.87703 R2 2.06568 -0.00009 -0.00006 -0.00015 -0.00020 2.06548 R3 2.06436 0.00001 0.00009 -0.00009 -0.00001 2.06436 R4 2.06546 0.00008 0.00000 0.00018 0.00018 2.06564 R5 2.68706 -0.00056 -0.00096 0.00019 -0.00077 2.68629 R6 2.38786 0.00032 0.00038 -0.00020 0.00019 2.38804 R7 2.67068 -0.00219 -0.00069 -0.00316 -0.00385 2.66683 R8 2.05479 0.00055 0.00073 0.00038 0.00111 2.05590 R9 2.89568 -0.00188 -0.00341 -0.00237 -0.00579 2.88989 R10 2.39525 0.00029 0.00002 0.00051 0.00053 2.39578 R11 2.06684 0.00102 0.00299 0.00033 0.00331 2.07015 R12 2.06618 0.00136 0.00407 0.00010 0.00417 2.07035 R13 2.05954 0.00245 0.00479 0.00165 0.00645 2.06599 A1 1.88906 -0.00002 -0.00014 0.00008 -0.00006 1.88899 A2 1.94259 -0.00003 -0.00099 0.00058 -0.00041 1.94218 A3 1.93805 0.00007 0.00140 -0.00087 0.00054 1.93859 A4 1.92529 0.00001 -0.00035 0.00047 0.00012 1.92540 A5 1.92025 -0.00001 0.00005 -0.00014 -0.00009 1.92015 A6 1.84888 -0.00001 0.00003 -0.00011 -0.00008 1.84880 A7 2.08984 -0.00040 -0.00101 -0.00029 -0.00128 2.08856 A8 2.05424 0.00027 0.00002 0.00086 0.00089 2.05513 A9 2.13910 0.00013 0.00093 -0.00054 0.00040 2.13950 A10 2.21387 -0.00027 0.00048 -0.00149 -0.00101 2.21286 A11 2.00854 0.00069 0.00168 0.00129 0.00297 2.01151 A12 2.06078 -0.00042 -0.00216 0.00020 -0.00196 2.05882 A13 2.04411 -0.00269 -0.00702 -0.00092 -0.00798 2.03613 A14 2.21974 0.00040 -0.00051 0.00145 0.00090 2.22065 A15 2.01907 0.00231 0.00761 -0.00024 0.00734 2.02641 A16 1.90868 -0.00060 -0.00310 -0.00079 -0.00387 1.90482 A17 1.90590 -0.00053 0.00069 -0.00331 -0.00260 1.90330 A18 1.98944 -0.00078 -0.00903 0.00391 -0.00509 1.98435 A19 1.85806 0.00106 0.00680 -0.00033 0.00647 1.86452 A20 1.89903 0.00054 0.00412 -0.00174 0.00243 1.90146 A21 1.89818 0.00045 0.00145 0.00201 0.00348 1.90166 D1 -3.11331 0.00003 -0.00357 0.00325 -0.00032 -3.11363 D2 0.03174 -0.00009 0.00221 -0.00644 -0.00423 0.02750 D3 -0.99481 0.00001 -0.00471 0.00423 -0.00047 -0.99528 D4 2.15024 -0.00012 0.00107 -0.00546 -0.00439 2.14585 D5 1.06042 0.00002 -0.00440 0.00391 -0.00050 1.05992 D6 -2.07772 -0.00011 0.00137 -0.00579 -0.00441 -2.08213 D7 -0.00001 -0.00012 0.00328 -0.00792 -0.00464 -0.00466 D8 3.14101 -0.00003 0.00509 -0.00675 -0.00166 3.13935 D9 3.13795 0.00002 -0.00280 0.00227 -0.00053 3.13742 D10 -0.00421 0.00011 -0.00098 0.00343 0.00245 -0.00176 D11 3.12172 0.00042 0.00042 0.01251 0.01294 3.13466 D12 0.00606 -0.00043 -0.01401 -0.00154 -0.01557 -0.00951 D13 -0.01929 0.00033 -0.00144 0.01131 0.00989 -0.00940 D14 -3.13495 -0.00052 -0.01587 -0.00274 -0.01863 3.12961 D15 2.18694 -0.00068 0.03524 -0.10274 -0.06750 2.11945 D16 -2.06945 -0.00004 0.04204 -0.10544 -0.06337 -2.13282 D17 0.05717 -0.00039 0.03830 -0.10261 -0.06428 -0.00711 D18 -0.97758 0.00005 0.04804 -0.09029 -0.04228 -1.01986 D19 1.04921 0.00069 0.05484 -0.09299 -0.03816 1.01106 D20 -3.10735 0.00034 0.05110 -0.09016 -0.03906 3.13677 Item Value Threshold Converged? Maximum Force 0.002689 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.086195 0.001800 NO RMS Displacement 0.025992 0.001200 NO Predicted change in Energy=-8.199322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000114 0.056337 0.002460 2 6 0 -0.003623 -0.126914 1.513848 3 6 0 1.224130 -0.092951 2.229534 4 6 0 2.513540 0.093976 1.687282 5 6 0 3.679764 0.099647 2.676493 6 1 0 4.384881 -0.693545 2.404963 7 1 0 4.219974 1.048579 2.587022 8 1 0 3.373946 -0.038196 3.717031 9 8 0 2.816406 0.255953 0.466899 10 1 0 1.138071 -0.229377 3.305445 11 8 0 -1.118102 -0.304654 2.082425 12 1 0 -1.034971 0.026494 -0.348016 13 1 0 0.469347 1.001046 -0.281251 14 1 0 0.583486 -0.727591 -0.487141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522461 0.000000 3 C 2.545765 1.421526 0.000000 4 C 3.026301 2.532782 1.411226 0.000000 5 C 4.549047 3.869162 2.503399 1.529264 0.000000 6 H 5.055940 4.513771 3.222086 2.153410 1.095478 7 H 5.047143 4.513564 3.225829 2.152375 1.095584 8 H 5.019089 4.033591 2.614833 2.208539 1.093273 9 O 2.861526 3.032368 2.400825 1.267794 2.377420 10 H 3.505255 2.126919 1.087936 2.148238 2.638948 11 O 2.388821 1.263698 2.356376 3.674761 4.851381 12 H 1.093002 2.133952 3.429514 4.091323 5.601940 13 H 1.092410 2.172183 2.840875 2.979367 4.457303 14 H 1.093088 2.170131 2.862432 3.021291 4.503314 6 7 8 9 10 6 H 0.000000 7 H 1.759357 0.000000 8 H 1.781290 1.781506 0.000000 9 O 2.667912 2.663303 3.310700 0.000000 10 H 3.401191 3.412834 2.281466 3.333122 0.000000 11 O 5.526128 5.530001 4.787633 4.290053 2.567442 12 H 6.121450 6.105208 5.997277 3.943329 4.258563 13 H 5.041706 4.721913 5.050047 2.573631 3.850393 14 H 4.776613 5.082254 5.092837 2.619825 3.865164 11 12 13 14 11 O 0.000000 12 H 2.454304 0.000000 13 H 3.132381 1.793651 0.000000 14 H 3.110779 1.790923 1.744593 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622420 1.201594 0.008324 2 6 0 -1.321754 -0.290861 0.000216 3 6 0 0.028071 -0.736628 -0.001445 4 6 0 1.184965 0.071552 -0.001519 5 6 0 2.530154 -0.655811 0.005976 6 1 0 3.105550 -0.355859 -0.876645 7 1 0 3.104483 -0.336481 0.882605 8 1 0 2.440434 -1.745333 0.017770 9 8 0 1.235782 1.338300 -0.009725 10 1 0 0.160194 -1.816505 -0.005158 11 8 0 -2.301880 -1.088524 -0.004293 12 1 0 -2.707260 1.331711 0.037416 13 1 0 -1.158110 1.694887 0.865318 14 1 0 -1.210611 1.690303 -0.878478 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3783161 1.7128768 1.3201505 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.7038099201 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.622420 1.201594 0.008324 2 C 2 1.9255 1.100 -1.321754 -0.290861 0.000216 3 C 3 1.9255 1.100 0.028071 -0.736628 -0.001445 4 C 4 1.9255 1.100 1.184965 0.071552 -0.001519 5 C 5 1.9255 1.100 2.530154 -0.655811 0.005976 6 H 6 1.4430 1.100 3.105550 -0.355859 -0.876645 7 H 7 1.4430 1.100 3.104483 -0.336481 0.882605 8 H 8 1.4430 1.100 2.440434 -1.745333 0.017770 9 O 9 1.7500 1.100 1.235782 1.338300 -0.009725 10 H 10 1.4430 1.100 0.160194 -1.816505 -0.005158 11 O 11 1.7500 1.100 -2.301880 -1.088524 -0.004293 12 H 12 1.4430 1.100 -2.707260 1.331711 0.037416 13 H 13 1.4430 1.100 -1.158110 1.694887 0.865318 14 H 14 1.4430 1.100 -1.210611 1.690303 -0.878478 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001171 -0.000261 0.000073 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30270457. 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= 4702512. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 702. Iteration 1 A*A^-1 deviation from orthogonality is 6.17D-15 for 946 458. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 840. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-10 for 1217 1192. Iteration 2 A*A^-1 deviation from unit magnitude is 6.88D-15 for 93. Iteration 2 A*A^-1 deviation from orthogonality is 5.58D-15 for 1227 57. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 33. Iteration 2 A^-1*A deviation from orthogonality is 5.62D-16 for 857 232. Error on total polarization charges = 0.00754 SCF Done: E(RHF) = -343.235023543 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284799785D-01 E2= -0.1316805240D+00 alpha-beta T2 = 0.2365598960D+00 E2= -0.7355895289D+00 beta-beta T2 = 0.4284799785D-01 E2= -0.1316805240D+00 ANorm= 0.1149893861D+01 E2 = -0.9989505769D+00 EUMP2 = -0.34423397412027D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30439321. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.82D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.73D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.89D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-04 Max=3.44D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.44D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.47D-06 Max=1.31D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.49D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.48D-07 Max=8.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-07 Max=3.41D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.34D-08 Max=2.26D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.49D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=8.89D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.00D-10 Max=2.94D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=9.00D-11 Max=9.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006258 -0.000218306 -0.000021227 2 6 0.000173610 0.000066518 0.000118026 3 6 -0.000187527 -0.000058276 -0.000067071 4 6 0.000030555 -0.000286848 -0.000309676 5 6 0.000514001 0.000180923 -0.000328965 6 1 -0.000143540 -0.000057618 0.000239737 7 1 -0.000177852 -0.000112002 0.000301612 8 1 -0.000017422 0.000014205 -0.000121723 9 8 -0.000066877 0.000182364 0.000101375 10 1 0.000083623 0.000154527 0.000071764 11 8 -0.000166499 -0.000019981 -0.000001073 12 1 -0.000024003 0.000043638 0.000013047 13 1 -0.000047927 0.000041468 -0.000015409 14 1 0.000023601 0.000069388 0.000019583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514001 RMS 0.000160404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359749 RMS 0.000125331 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.87D-05 DEPred=-8.20D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.3823D+00 4.1111D-01 Trust test= 9.60D-01 RLast= 1.37D-01 DXMaxT set to 8.22D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00045 0.00441 0.01715 0.01839 0.01870 Eigenvalues --- 0.03143 0.03933 0.06689 0.07147 0.07262 Eigenvalues --- 0.07369 0.14913 0.15944 0.16000 0.16000 Eigenvalues --- 0.16295 0.16372 0.16403 0.22066 0.24636 Eigenvalues --- 0.24898 0.25011 0.25476 0.29476 0.29977 Eigenvalues --- 0.30077 0.30958 0.32851 0.34455 0.34489 Eigenvalues --- 0.34548 0.35007 0.42708 0.46422 0.77598 Eigenvalues --- 0.77704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.48866753D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75715 0.12586 0.11699 Iteration 1 RMS(Cart)= 0.01700932 RMS(Int)= 0.00024788 Iteration 2 RMS(Cart)= 0.00025491 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87703 0.00001 0.00011 -0.00004 0.00007 2.87711 R2 2.06548 0.00002 0.00003 -0.00001 0.00002 2.06550 R3 2.06436 0.00002 0.00003 0.00008 0.00010 2.06446 R4 2.06564 -0.00004 -0.00004 -0.00008 -0.00013 2.06551 R5 2.68629 -0.00003 -0.00010 -0.00027 -0.00037 2.68592 R6 2.38804 0.00015 0.00007 0.00022 0.00029 2.38833 R7 2.66683 0.00015 0.00073 -0.00052 0.00021 2.66704 R8 2.05590 0.00004 -0.00005 0.00031 0.00026 2.05616 R9 2.88989 0.00020 0.00039 0.00043 0.00082 2.89071 R10 2.39578 -0.00009 -0.00012 -0.00016 -0.00028 2.39550 R11 2.07015 -0.00011 0.00008 -0.00093 -0.00085 2.06930 R12 2.07035 -0.00021 0.00019 -0.00095 -0.00076 2.06960 R13 2.06599 -0.00011 -0.00014 -0.00008 -0.00022 2.06576 A1 1.88899 -0.00002 -0.00003 -0.00013 -0.00015 1.88884 A2 1.94218 0.00000 -0.00019 0.00022 0.00003 1.94220 A3 1.93859 0.00003 0.00029 -0.00004 0.00024 1.93883 A4 1.92540 -0.00004 -0.00013 -0.00049 -0.00063 1.92478 A5 1.92015 0.00004 0.00004 0.00048 0.00052 1.92067 A6 1.84880 -0.00001 0.00003 -0.00003 0.00000 1.84880 A7 2.08856 0.00003 0.00001 -0.00002 0.00000 2.08856 A8 2.05513 -0.00011 -0.00021 -0.00018 -0.00039 2.05474 A9 2.13950 0.00008 0.00018 0.00020 0.00039 2.13988 A10 2.21286 0.00021 0.00039 0.00043 0.00082 2.21368 A11 2.01151 0.00000 -0.00022 0.00065 0.00043 2.01194 A12 2.05882 -0.00021 -0.00016 -0.00108 -0.00125 2.05757 A13 2.03613 -0.00036 -0.00014 -0.00199 -0.00212 2.03401 A14 2.22065 0.00015 -0.00037 0.00096 0.00061 2.22125 A15 2.02641 0.00021 0.00048 0.00102 0.00151 2.02792 A16 1.90482 0.00017 0.00002 0.00145 0.00147 1.90628 A17 1.90330 0.00025 0.00084 0.00189 0.00273 1.90603 A18 1.98435 -0.00024 -0.00144 -0.00132 -0.00276 1.98159 A19 1.86452 0.00009 0.00045 0.00277 0.00321 1.86773 A20 1.90146 -0.00011 0.00063 -0.00176 -0.00112 1.90033 A21 1.90166 -0.00014 -0.00041 -0.00276 -0.00317 1.89849 D1 -3.11363 0.00000 -0.00098 -0.00470 -0.00569 -3.11932 D2 0.02750 0.00003 0.00168 -0.00865 -0.00696 0.02054 D3 -0.99528 -0.00006 -0.00128 -0.00526 -0.00655 -1.00183 D4 2.14585 -0.00003 0.00138 -0.00921 -0.00783 2.13803 D5 1.05992 -0.00006 -0.00118 -0.00519 -0.00637 1.05355 D6 -2.08213 -0.00002 0.00148 -0.00913 -0.00765 -2.08978 D7 -0.00466 0.00003 0.00210 -0.00120 0.00090 -0.00375 D8 3.13935 0.00000 0.00191 -0.00304 -0.00113 3.13822 D9 3.13742 0.00000 -0.00070 0.00295 0.00225 3.13967 D10 -0.00176 -0.00003 -0.00089 0.00110 0.00022 -0.00154 D11 3.13466 0.00004 -0.00302 0.00449 0.00148 3.13614 D12 -0.00951 0.00013 -0.00037 0.00565 0.00527 -0.00423 D13 -0.00940 0.00008 -0.00283 0.00638 0.00356 -0.00584 D14 3.12961 0.00017 -0.00018 0.00754 0.00735 3.13696 D15 2.11945 -0.00013 0.02685 0.00973 0.03657 2.15602 D16 -2.13282 0.00021 0.02786 0.01490 0.04277 -2.09005 D17 -0.00711 0.00005 0.02697 0.01184 0.03882 0.03171 D18 -1.01986 -0.00020 0.02452 0.00870 0.03321 -0.98665 D19 1.01106 0.00014 0.02554 0.01387 0.03941 1.05046 D20 3.13677 -0.00003 0.02465 0.01081 0.03545 -3.11096 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.068099 0.001800 NO RMS Displacement 0.017012 0.001200 NO Predicted change in Energy=-6.707576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000919 0.052336 0.001991 2 6 0 -0.003345 -0.120447 1.514653 3 6 0 1.225267 -0.086932 2.228493 4 6 0 2.515275 0.091527 1.684523 5 6 0 3.680407 0.096044 2.675700 6 1 0 4.401303 -0.676442 2.388195 7 1 0 4.200576 1.057957 2.615915 8 1 0 3.373487 -0.074233 3.710975 9 8 0 2.818447 0.250186 0.463936 10 1 0 1.140304 -0.214416 3.305726 11 8 0 -1.118375 -0.287932 2.085598 12 1 0 -1.035999 0.018742 -0.347524 13 1 0 0.466429 0.996088 -0.288524 14 1 0 0.583879 -0.733677 -0.482662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522499 0.000000 3 C 2.545631 1.421330 0.000000 4 C 3.027158 2.533227 1.411338 0.000000 5 C 4.550031 3.868453 2.502237 1.529700 0.000000 6 H 5.060102 4.524724 3.234228 2.154537 1.095027 7 H 5.049399 4.502706 3.211437 2.154464 1.095183 8 H 5.015894 4.028519 2.610128 2.206923 1.093155 9 O 2.863802 3.033790 2.401153 1.267643 2.378788 10 H 3.505454 2.127135 1.088072 2.147660 2.635420 11 O 2.388704 1.263852 2.356581 3.675359 4.850151 12 H 1.093015 2.133881 3.429337 4.092196 5.602709 13 H 1.092465 2.172276 2.843262 2.984781 4.463894 14 H 1.093020 2.170288 2.860074 3.017937 4.500241 6 7 8 9 10 6 H 0.000000 7 H 1.760763 0.000000 8 H 1.780115 1.779068 0.000000 9 O 2.658354 2.682124 3.310073 0.000000 10 H 3.418983 3.385267 2.273980 3.332835 0.000000 11 O 5.541601 5.512158 4.781667 4.291611 2.568218 12 H 6.126311 6.106034 5.993632 3.945731 4.258743 13 H 5.044344 4.731114 5.058909 2.579642 3.852019 14 H 4.776800 5.088382 5.079702 2.618650 3.864081 11 12 13 14 11 O 0.000000 12 H 2.453756 0.000000 13 H 3.129979 1.793315 0.000000 14 H 3.113248 1.791201 1.744583 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623872 1.201007 0.005523 2 6 0 -1.321474 -0.291147 -0.000433 3 6 0 0.028677 -0.735295 -0.001690 4 6 0 1.185394 0.073333 -0.002161 5 6 0 2.529671 -0.656643 0.003901 6 1 0 3.121084 -0.330169 -0.857917 7 1 0 3.089092 -0.374020 0.902009 8 1 0 2.435341 -1.745368 -0.023786 9 8 0 1.236535 1.339939 -0.005826 10 1 0 0.162528 -1.815102 -0.002721 11 8 0 -2.301107 -1.089670 -0.002143 12 1 0 -2.709031 1.329744 0.028729 13 1 0 -1.165452 1.695027 0.865335 14 1 0 -1.207371 1.690194 -0.878737 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3736302 1.7128390 1.3198487 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6781452924 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.623872 1.201007 0.005523 2 C 2 1.9255 1.100 -1.321474 -0.291147 -0.000433 3 C 3 1.9255 1.100 0.028677 -0.735295 -0.001690 4 C 4 1.9255 1.100 1.185394 0.073333 -0.002161 5 C 5 1.9255 1.100 2.529671 -0.656643 0.003901 6 H 6 1.4430 1.100 3.121084 -0.330169 -0.857917 7 H 7 1.4430 1.100 3.089092 -0.374020 0.902009 8 H 8 1.4430 1.100 2.435341 -1.745368 -0.023786 9 O 9 1.7500 1.100 1.236535 1.339939 -0.005826 10 H 10 1.4430 1.100 0.162528 -1.815102 -0.002721 11 O 11 1.7500 1.100 -2.301107 -1.089670 -0.002143 12 H 12 1.4430 1.100 -2.709031 1.329744 0.028729 13 H 13 1.4430 1.100 -1.165452 1.695027 0.865335 14 H 14 1.4430 1.100 -1.207371 1.690194 -0.878737 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000996 0.000220 -0.000068 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30262447. 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= 4680003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 925 844. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 715. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-11 for 1153 1136. Error on total polarization charges = 0.00753 SCF Done: E(RHF) = -343.235027212 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284860228D-01 E2= -0.1316796091D+00 alpha-beta T2 = 0.2365638384D+00 E2= -0.7355909805D+00 beta-beta T2 = 0.4284860228D-01 E2= -0.1316796091D+00 ANorm= 0.1149896101D+01 E2 = -0.9989501987D+00 EUMP2 = -0.34423397741107D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30423297. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.83D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.73D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-04 Max=3.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=2.34D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.48D-06 Max=1.31D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.53D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.46D-07 Max=8.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=3.48D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.35D-08 Max=2.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.48D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=8.90D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.01D-10 Max=2.95D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.95D-11 Max=9.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029544 -0.000269367 -0.000019024 2 6 -0.000092195 0.000372317 0.000087394 3 6 -0.000131187 -0.000074753 0.000082661 4 6 0.000144440 -0.000326422 -0.000084066 5 6 -0.000080241 0.000085413 0.000056017 6 1 0.000028353 -0.000040456 -0.000060583 7 1 0.000136412 0.000079914 -0.000031196 8 1 -0.000030570 0.000015731 0.000014107 9 8 -0.000033402 0.000128124 0.000036753 10 1 -0.000009163 -0.000005001 -0.000065610 11 8 0.000030604 -0.000080408 -0.000027891 12 1 0.000002300 0.000020710 -0.000000731 13 1 -0.000024517 0.000049377 0.000030811 14 1 0.000029621 0.000044821 -0.000018644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372317 RMS 0.000107141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157731 RMS 0.000058395 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.29D-06 DEPred=-6.71D-06 R= 4.91D-01 Trust test= 4.91D-01 RLast= 9.50D-02 DXMaxT set to 8.22D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00066 0.00375 0.01804 0.01830 0.01870 Eigenvalues --- 0.03229 0.04235 0.06753 0.06871 0.07146 Eigenvalues --- 0.07512 0.14807 0.15834 0.16000 0.16002 Eigenvalues --- 0.16305 0.16343 0.16505 0.22352 0.24506 Eigenvalues --- 0.24840 0.25231 0.26022 0.29503 0.30000 Eigenvalues --- 0.30425 0.30982 0.32810 0.34454 0.34499 Eigenvalues --- 0.34539 0.35054 0.42694 0.46783 0.77550 Eigenvalues --- 0.77757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.75423942D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74890 0.27840 -0.01323 -0.01408 Iteration 1 RMS(Cart)= 0.01098866 RMS(Int)= 0.00010105 Iteration 2 RMS(Cart)= 0.00010559 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87711 0.00000 -0.00003 -0.00001 -0.00004 2.87707 R2 2.06550 0.00000 -0.00001 0.00001 0.00000 2.06550 R3 2.06446 0.00003 -0.00003 0.00009 0.00006 2.06452 R4 2.06551 -0.00001 0.00004 -0.00008 -0.00005 2.06546 R5 2.68592 -0.00001 0.00011 0.00002 0.00012 2.68605 R6 2.38833 -0.00003 -0.00008 0.00005 -0.00004 2.38830 R7 2.66704 0.00016 -0.00013 0.00034 0.00020 2.66724 R8 2.05616 -0.00006 -0.00006 -0.00007 -0.00013 2.05603 R9 2.89071 0.00003 -0.00024 0.00023 -0.00002 2.89070 R10 2.39550 -0.00003 0.00008 -0.00003 0.00006 2.39555 R11 2.06930 0.00006 0.00020 0.00014 0.00034 2.06964 R12 2.06960 0.00014 0.00016 0.00003 0.00019 2.06978 R13 2.06576 0.00002 0.00006 0.00000 0.00007 2.06583 A1 1.88884 0.00002 0.00004 0.00002 0.00006 1.88890 A2 1.94220 -0.00008 0.00002 -0.00038 -0.00036 1.94184 A3 1.93883 0.00007 -0.00010 0.00040 0.00031 1.93914 A4 1.92478 -0.00001 0.00017 -0.00045 -0.00028 1.92450 A5 1.92067 0.00001 -0.00013 0.00048 0.00035 1.92102 A6 1.84880 0.00000 0.00000 -0.00006 -0.00007 1.84873 A7 2.08856 -0.00009 0.00000 -0.00018 -0.00018 2.08838 A8 2.05474 0.00003 0.00012 -0.00011 0.00001 2.05475 A9 2.13988 0.00006 -0.00012 0.00029 0.00017 2.14005 A10 2.21368 -0.00008 -0.00025 0.00024 -0.00002 2.21366 A11 2.01194 0.00002 -0.00009 0.00013 0.00004 2.01198 A12 2.05757 0.00006 0.00034 -0.00037 -0.00003 2.05754 A13 2.03401 0.00012 0.00056 -0.00043 0.00014 2.03415 A14 2.22125 -0.00007 -0.00011 0.00016 0.00005 2.22131 A15 2.02792 -0.00004 -0.00045 0.00026 -0.00019 2.02773 A16 1.90628 -0.00007 -0.00036 0.00048 0.00012 1.90641 A17 1.90603 0.00008 -0.00078 0.00070 -0.00008 1.90594 A18 1.98159 -0.00003 0.00088 -0.00100 -0.00013 1.98146 A19 1.86773 -0.00003 -0.00087 0.00073 -0.00014 1.86759 A20 1.90033 0.00005 0.00020 -0.00059 -0.00040 1.89994 A21 1.89849 0.00001 0.00084 -0.00021 0.00062 1.89912 D1 -3.11932 -0.00004 0.00155 -0.00705 -0.00550 -3.12482 D2 0.02054 0.00006 0.00155 -0.00461 -0.00305 0.01748 D3 -1.00183 -0.00009 0.00180 -0.00784 -0.00604 -1.00787 D4 2.13803 0.00001 0.00181 -0.00540 -0.00359 2.13443 D5 1.05355 -0.00010 0.00174 -0.00790 -0.00616 1.04739 D6 -2.08978 0.00000 0.00175 -0.00546 -0.00371 -2.09349 D7 -0.00375 0.00005 -0.00047 0.00157 0.00110 -0.00266 D8 3.13822 0.00005 0.00006 0.00148 0.00154 3.13976 D9 3.13967 -0.00006 -0.00048 -0.00100 -0.00148 3.13819 D10 -0.00154 -0.00005 0.00005 -0.00108 -0.00104 -0.00258 D11 3.13614 -0.00005 -0.00003 0.00244 0.00241 3.13855 D12 -0.00423 0.00005 -0.00125 0.00230 0.00105 -0.00319 D13 -0.00584 -0.00006 -0.00057 0.00253 0.00195 -0.00389 D14 3.13696 0.00004 -0.00179 0.00239 0.00060 3.13756 D15 2.15602 0.00003 -0.01228 -0.01395 -0.02623 2.12979 D16 -2.09005 -0.00001 -0.01397 -0.01241 -0.02638 -2.11643 D17 0.03171 0.00004 -0.01287 -0.01286 -0.02573 0.00598 D18 -0.98665 -0.00006 -0.01121 -0.01382 -0.02503 -1.01168 D19 1.05046 -0.00009 -0.01289 -0.01228 -0.02518 1.02529 D20 -3.11096 -0.00005 -0.01179 -0.01273 -0.02452 -3.13549 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.037209 0.001800 NO RMS Displacement 0.010989 0.001200 NO Predicted change in Energy=-2.324189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000989 0.053501 0.002227 2 6 0 -0.003391 -0.122501 1.514496 3 6 0 1.225196 -0.088175 2.228470 4 6 0 2.514853 0.095103 1.684989 5 6 0 3.680431 0.096204 2.675635 6 1 0 4.389337 -0.691590 2.399394 7 1 0 4.215461 1.049023 2.601340 8 1 0 3.371367 -0.054543 3.713334 9 8 0 2.817584 0.259286 0.464992 10 1 0 1.140645 -0.219575 3.305195 11 8 0 -1.117940 -0.295988 2.084545 12 1 0 -1.035491 0.013069 -0.348283 13 1 0 0.459254 1.001624 -0.285497 14 1 0 0.590419 -0.726636 -0.483841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522477 0.000000 3 C 2.545537 1.421395 0.000000 4 C 3.027024 2.533371 1.411445 0.000000 5 C 4.549922 3.868672 2.502425 1.529691 0.000000 6 H 5.057324 4.516964 3.225695 2.154751 1.095206 7 H 5.052218 4.511365 3.220859 2.154468 1.095281 8 H 5.015653 4.028461 2.609981 2.206852 1.093190 9 O 2.863713 3.033994 2.401308 1.267673 2.378665 10 H 3.505352 2.127168 1.088003 2.147681 2.635636 11 O 2.388675 1.263833 2.356733 3.675565 4.850523 12 H 1.093017 2.133906 3.429375 4.092171 5.602760 13 H 1.092496 2.172020 2.845059 2.988324 4.468117 14 H 1.092995 2.170469 2.857832 3.013723 4.495279 6 7 8 9 10 6 H 0.000000 7 H 1.760894 0.000000 8 H 1.780037 1.779573 0.000000 9 O 2.667674 2.672402 3.310120 0.000000 10 H 3.405477 3.399889 2.273749 3.332894 0.000000 11 O 5.530437 5.524609 4.781750 4.291810 2.568469 12 H 6.121685 6.111136 5.993472 3.945659 4.258825 13 H 5.051848 4.737634 5.058314 2.583799 3.853399 14 H 4.769282 5.080575 5.079534 2.613922 3.862208 11 12 13 14 11 O 0.000000 12 H 2.453766 0.000000 13 H 3.128648 1.793167 0.000000 14 H 3.114571 1.791402 1.744543 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623640 1.201074 0.004006 2 6 0 -1.321631 -0.291144 0.000515 3 6 0 0.028547 -0.735423 -0.000220 4 6 0 1.185404 0.073190 -0.001010 5 6 0 2.529732 -0.656692 0.002465 6 1 0 3.109414 -0.349143 -0.874381 7 1 0 3.101428 -0.354520 0.886487 8 1 0 2.435039 -1.745768 -0.000776 9 8 0 1.236698 1.339821 -0.004425 10 1 0 0.162349 -1.815167 -0.000965 11 8 0 -2.301449 -1.089406 -0.002426 12 1 0 -2.708864 1.330182 0.021464 13 1 0 -1.169874 1.695052 0.866346 14 1 0 -1.201950 1.690020 -0.877895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3741253 1.7126709 1.3197755 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6730987944 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.623640 1.201074 0.004006 2 C 2 1.9255 1.100 -1.321631 -0.291144 0.000515 3 C 3 1.9255 1.100 0.028547 -0.735423 -0.000220 4 C 4 1.9255 1.100 1.185404 0.073190 -0.001010 5 C 5 1.9255 1.100 2.529732 -0.656692 0.002465 6 H 6 1.4430 1.100 3.109414 -0.349143 -0.874381 7 H 7 1.4430 1.100 3.101428 -0.354520 0.886487 8 H 8 1.4430 1.100 2.435039 -1.745768 -0.000776 9 O 9 1.7500 1.100 1.236698 1.339821 -0.004425 10 H 10 1.4430 1.100 0.162349 -1.815167 -0.000965 11 O 11 1.7500 1.100 -2.301449 -1.089406 -0.002426 12 H 12 1.4430 1.100 -2.708864 1.330182 0.021464 13 H 13 1.4430 1.100 -1.169874 1.695052 0.866346 14 H 14 1.4430 1.100 -1.201950 1.690020 -0.877895 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000608 -0.000076 0.000043 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30270427. 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= 4702512. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 456. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 998 465. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 891. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-10 for 1068 944. Iteration 2 A*A^-1 deviation from unit magnitude is 7.55D-15 for 29. Iteration 2 A*A^-1 deviation from orthogonality is 7.40D-15 for 1236 175. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 55. Iteration 2 A^-1*A deviation from orthogonality is 6.85D-16 for 1207 152. Error on total polarization charges = 0.00753 SCF Done: E(RHF) = -343.235023781 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284956674D-01 E2= -0.1316798718D+00 alpha-beta T2 = 0.2365712144D+00 E2= -0.7355968670D+00 beta-beta T2 = 0.4284956674D-01 E2= -0.1316798718D+00 ANorm= 0.1149900147D+01 E2 = -0.9989566105D+00 EUMP2 = -0.34423398039139D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30439305. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.83D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.48D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.46D-07 Max=8.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=3.48D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.36D-08 Max=2.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=2.35D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.48D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=8.92D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.01D-10 Max=2.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.96D-11 Max=9.39D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023861 -0.000166841 -0.000023115 2 6 0.000002035 -0.000016753 0.000030089 3 6 -0.000094727 -0.000002862 0.000014976 4 6 0.000083862 -0.000084406 -0.000084446 5 6 -0.000020568 0.000063283 0.000064387 6 1 0.000013505 0.000008520 -0.000028042 7 1 0.000037241 -0.000020660 -0.000040828 8 1 0.000004355 -0.000018672 -0.000005843 9 8 -0.000061724 0.000039338 0.000062466 10 1 -0.000014246 0.000010878 -0.000016348 11 8 0.000025519 0.000047268 0.000013201 12 1 0.000002457 0.000034322 0.000000975 13 1 -0.000019338 0.000060160 -0.000000653 14 1 0.000017768 0.000046425 0.000013182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166841 RMS 0.000047522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102871 RMS 0.000037417 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.98D-06 DEPred=-2.32D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 1.3823D+00 1.9133D-01 Trust test= 1.28D+00 RLast= 6.38D-02 DXMaxT set to 8.22D-01 ITU= 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00061 0.00265 0.01756 0.01832 0.01867 Eigenvalues --- 0.03576 0.04197 0.06769 0.06828 0.07147 Eigenvalues --- 0.07766 0.15110 0.15931 0.16000 0.16043 Eigenvalues --- 0.16269 0.16338 0.16479 0.22621 0.24424 Eigenvalues --- 0.24898 0.25313 0.26943 0.29455 0.30013 Eigenvalues --- 0.30400 0.31002 0.32895 0.34457 0.34499 Eigenvalues --- 0.34591 0.35045 0.42720 0.46425 0.77499 Eigenvalues --- 0.77855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.09696342D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34111 -0.24104 -0.06362 -0.01290 -0.02354 Iteration 1 RMS(Cart)= 0.00549166 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87707 0.00002 -0.00003 0.00008 0.00005 2.87712 R2 2.06550 -0.00001 0.00000 -0.00002 -0.00002 2.06548 R3 2.06452 0.00005 0.00002 0.00018 0.00021 2.06473 R4 2.06546 -0.00003 -0.00002 -0.00011 -0.00014 2.06533 R5 2.68605 -0.00006 0.00003 -0.00022 -0.00019 2.68586 R6 2.38830 -0.00002 0.00000 -0.00002 -0.00002 2.38828 R7 2.66724 0.00005 -0.00001 0.00013 0.00013 2.66737 R8 2.05603 -0.00002 -0.00002 -0.00003 -0.00005 2.05597 R9 2.89070 0.00002 0.00007 0.00007 0.00014 2.89084 R10 2.39555 -0.00007 0.00001 -0.00013 -0.00012 2.39543 R11 2.06964 0.00001 -0.00003 0.00010 0.00007 2.06971 R12 2.06978 0.00000 -0.00010 0.00003 -0.00008 2.06970 R13 2.06583 0.00000 -0.00005 0.00011 0.00006 2.06589 A1 1.88890 0.00002 0.00001 0.00014 0.00015 1.88905 A2 1.94184 -0.00003 -0.00008 -0.00046 -0.00054 1.94130 A3 1.93914 0.00002 0.00007 0.00038 0.00044 1.93959 A4 1.92450 -0.00003 -0.00013 -0.00055 -0.00069 1.92381 A5 1.92102 0.00002 0.00016 0.00053 0.00070 1.92172 A6 1.84873 0.00000 -0.00003 -0.00004 -0.00007 1.84866 A7 2.08838 -0.00007 -0.00005 -0.00039 -0.00043 2.08795 A8 2.05475 0.00005 0.00000 0.00026 0.00025 2.05501 A9 2.14005 0.00002 0.00006 0.00013 0.00018 2.14023 A10 2.21366 -0.00010 0.00001 -0.00054 -0.00053 2.21313 A11 2.01198 0.00003 0.00007 0.00022 0.00029 2.01227 A12 2.05754 0.00007 -0.00008 0.00032 0.00024 2.05778 A13 2.03415 0.00010 -0.00004 0.00024 0.00020 2.03435 A14 2.22131 -0.00010 0.00014 -0.00046 -0.00032 2.22099 A15 2.02773 0.00000 -0.00010 0.00022 0.00011 2.02784 A16 1.90641 -0.00003 0.00023 -0.00026 -0.00003 1.90638 A17 1.90594 0.00001 0.00011 0.00015 0.00026 1.90621 A18 1.98146 0.00001 0.00003 -0.00011 -0.00007 1.98139 A19 1.86759 -0.00003 0.00010 -0.00015 -0.00004 1.86755 A20 1.89994 0.00001 -0.00040 -0.00005 -0.00045 1.89948 A21 1.89912 0.00002 -0.00006 0.00040 0.00034 1.89945 D1 -3.12482 0.00002 -0.00224 -0.00485 -0.00709 -3.13191 D2 0.01748 0.00001 -0.00202 -0.00535 -0.00738 0.01011 D3 -1.00787 -0.00003 -0.00245 -0.00573 -0.00818 -1.01605 D4 2.13443 -0.00003 -0.00223 -0.00623 -0.00847 2.12597 D5 1.04739 -0.00003 -0.00249 -0.00583 -0.00833 1.03906 D6 -2.09349 -0.00004 -0.00227 -0.00634 -0.00861 -2.10210 D7 -0.00266 0.00001 0.00010 0.00053 0.00063 -0.00203 D8 3.13976 0.00000 0.00005 0.00043 0.00048 3.14024 D9 3.13819 0.00002 -0.00013 0.00106 0.00093 3.13912 D10 -0.00258 0.00001 -0.00018 0.00096 0.00078 -0.00180 D11 3.13855 0.00000 0.00142 0.00123 0.00264 3.14119 D12 -0.00319 0.00003 0.00115 0.00142 0.00257 -0.00061 D13 -0.00389 0.00000 0.00147 0.00133 0.00280 -0.00109 D14 3.13756 0.00003 0.00121 0.00152 0.00273 3.14029 D15 2.12979 0.00002 -0.00985 0.00024 -0.00961 2.12018 D16 -2.11643 -0.00002 -0.00954 0.00001 -0.00953 -2.12596 D17 0.00598 0.00003 -0.00952 0.00056 -0.00896 -0.00298 D18 -1.01168 0.00000 -0.00962 0.00007 -0.00955 -1.02123 D19 1.02529 -0.00005 -0.00931 -0.00016 -0.00947 1.01582 D20 -3.13549 0.00000 -0.00929 0.00039 -0.00890 3.13880 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.015447 0.001800 NO RMS Displacement 0.005492 0.001200 NO Predicted change in Energy=-7.781128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000269 0.053133 0.002462 2 6 0 -0.003669 -0.122686 1.514779 3 6 0 1.224613 -0.087629 2.229045 4 6 0 2.514029 0.096968 1.685269 5 6 0 3.680456 0.095232 2.675029 6 1 0 4.384134 -0.698338 2.401828 7 1 0 4.221566 1.044198 2.596189 8 1 0 3.371265 -0.049433 3.713587 9 8 0 2.815657 0.264350 0.465501 10 1 0 1.140183 -0.219327 3.305714 11 8 0 -1.118421 -0.296307 2.084372 12 1 0 -1.033839 0.004924 -0.349778 13 1 0 0.452441 1.005355 -0.284098 14 1 0 0.598593 -0.721635 -0.482904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522506 0.000000 3 C 2.545156 1.421296 0.000000 4 C 3.025799 2.533006 1.411511 0.000000 5 C 4.548860 3.868649 2.502700 1.529764 0.000000 6 H 5.054173 4.513430 3.222638 2.154823 1.095242 7 H 5.053071 4.514829 3.224524 2.154693 1.095240 8 H 5.014998 4.028685 2.610256 2.206889 1.093220 9 O 2.861548 3.033048 2.401124 1.267608 2.378758 10 H 3.505188 2.127249 1.087975 2.147868 2.636228 11 O 2.388875 1.263825 2.356753 3.675410 4.850917 12 H 1.093007 2.134035 3.429212 4.091119 5.601981 13 H 1.092607 2.171744 2.847236 2.992277 4.472677 14 H 1.092923 2.170759 2.854563 3.006656 4.487504 6 7 8 9 10 6 H 0.000000 7 H 1.760862 0.000000 8 H 1.779801 1.779780 0.000000 9 O 2.671377 2.669190 3.310169 0.000000 10 H 3.401423 3.405120 2.274412 3.332862 0.000000 11 O 5.526347 5.529409 4.782527 4.290926 2.568831 12 H 6.117217 6.113763 5.993232 3.943425 4.259024 13 H 5.057172 4.743824 5.060988 2.587620 3.854813 14 H 4.759469 5.071974 5.074455 2.605189 3.859956 11 12 13 14 11 O 0.000000 12 H 2.454176 0.000000 13 H 3.125953 1.792820 0.000000 14 H 3.117683 1.791771 1.744529 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622443 1.201245 0.001804 2 6 0 -1.321568 -0.291236 0.000363 3 6 0 0.028369 -0.735928 0.000592 4 6 0 1.185120 0.072954 -0.000230 5 6 0 2.529806 -0.656428 0.000795 6 1 0 3.104422 -0.354788 -0.881466 7 1 0 3.106498 -0.348107 0.879382 8 1 0 2.435455 -1.745560 0.005058 9 8 0 1.235758 1.339549 -0.001938 10 1 0 0.162127 -1.815649 0.000839 11 8 0 -2.301785 -1.088997 -0.001480 12 1 0 -2.707636 1.331354 0.011425 13 1 0 -1.175202 1.694144 0.868299 14 1 0 -1.193151 1.690545 -0.876134 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3749055 1.7131316 1.3200917 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6929144234 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.622443 1.201245 0.001804 2 C 2 1.9255 1.100 -1.321568 -0.291236 0.000363 3 C 3 1.9255 1.100 0.028369 -0.735928 0.000592 4 C 4 1.9255 1.100 1.185120 0.072954 -0.000230 5 C 5 1.9255 1.100 2.529806 -0.656428 0.000795 6 H 6 1.4430 1.100 3.104422 -0.354788 -0.881466 7 H 7 1.4430 1.100 3.106498 -0.348107 0.879382 8 H 8 1.4430 1.100 2.435455 -1.745560 0.005058 9 O 9 1.7500 1.100 1.235758 1.339549 -0.001938 10 H 10 1.4430 1.100 0.162127 -1.815649 0.000839 11 O 11 1.7500 1.100 -2.301785 -1.088997 -0.001480 12 H 12 1.4430 1.100 -2.707636 1.331354 0.011425 13 H 13 1.4430 1.100 -1.175202 1.694144 0.868299 14 H 14 1.4430 1.100 -1.193151 1.690545 -0.876134 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 0.000020 0.000041 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=30267755. 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= 4695003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 770. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 955 348. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 261. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-11 for 947 943. Error on total polarization charges = 0.00753 SCF Done: E(RHF) = -343.235021442 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284980765D-01 E2= -0.1316812795D+00 alpha-beta T2 = 0.2365694131D+00 E2= -0.7355973229D+00 beta-beta T2 = 0.4284980765D-01 E2= -0.1316812795D+00 ANorm= 0.1149899573D+01 E2 = -0.9989598819D+00 EUMP2 = -0.34423398132423D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30433960. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.83D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-04 Max=3.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.48D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.46D-07 Max=8.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=3.48D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.36D-08 Max=2.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=2.36D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.49D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=8.95D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.01D-10 Max=2.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.95D-11 Max=9.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014940 -0.000124177 -0.000029467 2 6 -0.000009878 0.000009540 -0.000018774 3 6 0.000011878 -0.000014298 0.000018048 4 6 0.000036197 0.000050380 0.000022678 5 6 -0.000053497 -0.000002971 0.000073891 6 1 0.000020903 0.000013332 -0.000036906 7 1 0.000011995 -0.000009403 -0.000049059 8 1 0.000004996 -0.000009998 -0.000021202 9 8 0.000035548 -0.000021154 0.000013050 10 1 -0.000006304 -0.000015091 -0.000000084 11 8 0.000006523 0.000031132 0.000006135 12 1 -0.000019537 0.000019667 0.000007801 13 1 -0.000021149 0.000025316 0.000002795 14 1 -0.000002735 0.000047724 0.000011094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124177 RMS 0.000032049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109928 RMS 0.000031711 Search for a local minimum. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -9.33D-07 DEPred=-7.78D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.07D-02 DXMaxT set to 8.22D-01 ITU= 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00056 0.00167 0.01771 0.01863 0.01891 Eigenvalues --- 0.03626 0.04311 0.06676 0.06832 0.07153 Eigenvalues --- 0.08223 0.15114 0.15998 0.16023 0.16079 Eigenvalues --- 0.16333 0.16458 0.16762 0.22968 0.24739 Eigenvalues --- 0.25223 0.26220 0.29226 0.30002 0.30427 Eigenvalues --- 0.30915 0.31328 0.33252 0.34449 0.34515 Eigenvalues --- 0.34769 0.35058 0.43798 0.46859 0.77518 Eigenvalues --- 0.77821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.21881570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11028 0.07202 -0.11023 -0.07457 0.00249 Iteration 1 RMS(Cart)= 0.00321867 RMS(Int)= 0.00000889 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87712 0.00001 0.00000 0.00006 0.00006 2.87719 R2 2.06548 0.00001 0.00000 0.00003 0.00003 2.06552 R3 2.06473 0.00001 0.00004 0.00009 0.00014 2.06486 R4 2.06533 -0.00004 -0.00003 -0.00014 -0.00017 2.06515 R5 2.68586 0.00006 -0.00002 0.00008 0.00005 2.68591 R6 2.38828 -0.00001 0.00001 -0.00001 0.00000 2.38829 R7 2.66737 0.00004 0.00008 0.00008 0.00015 2.66752 R8 2.05597 0.00000 -0.00001 0.00001 -0.00001 2.05597 R9 2.89084 -0.00003 0.00009 -0.00010 -0.00002 2.89082 R10 2.39543 -0.00001 -0.00003 -0.00005 -0.00007 2.39536 R11 2.06971 0.00001 0.00000 0.00003 0.00003 2.06974 R12 2.06970 0.00000 -0.00004 0.00001 -0.00003 2.06968 R13 2.06589 -0.00002 -0.00001 0.00001 -0.00001 2.06588 A1 1.88905 -0.00001 0.00002 -0.00004 -0.00002 1.88902 A2 1.94130 -0.00002 -0.00012 -0.00031 -0.00043 1.94087 A3 1.93959 0.00003 0.00012 0.00037 0.00049 1.94008 A4 1.92381 -0.00001 -0.00017 -0.00041 -0.00058 1.92323 A5 1.92172 0.00002 0.00018 0.00041 0.00059 1.92231 A6 1.84866 0.00000 -0.00002 -0.00002 -0.00004 1.84862 A7 2.08795 0.00011 -0.00008 0.00032 0.00024 2.08819 A8 2.05501 -0.00005 0.00000 -0.00013 -0.00014 2.05487 A9 2.14023 -0.00006 0.00008 -0.00019 -0.00011 2.14013 A10 2.21313 0.00009 0.00000 0.00026 0.00026 2.21340 A11 2.01227 -0.00006 0.00006 -0.00017 -0.00010 2.01217 A12 2.05778 -0.00003 -0.00006 -0.00009 -0.00016 2.05762 A13 2.03435 0.00001 -0.00009 0.00001 -0.00007 2.03428 A14 2.22099 0.00004 0.00002 0.00009 0.00011 2.22110 A15 2.02784 -0.00005 0.00007 -0.00010 -0.00003 2.02781 A16 1.90638 -0.00002 0.00013 -0.00026 -0.00013 1.90625 A17 1.90621 -0.00003 0.00022 -0.00012 0.00010 1.90630 A18 1.98139 0.00002 -0.00022 0.00016 -0.00006 1.98133 A19 1.86755 -0.00001 0.00018 -0.00025 -0.00007 1.86748 A20 1.89948 0.00002 -0.00021 0.00012 -0.00009 1.89940 A21 1.89945 0.00003 -0.00009 0.00033 0.00025 1.89970 D1 -3.13191 0.00001 -0.00219 -0.00380 -0.00599 -3.13790 D2 0.01011 0.00001 -0.00186 -0.00419 -0.00605 0.00406 D3 -1.01605 -0.00002 -0.00247 -0.00452 -0.00699 -1.02304 D4 2.12597 -0.00003 -0.00214 -0.00491 -0.00705 2.11892 D5 1.03906 -0.00002 -0.00250 -0.00451 -0.00701 1.03206 D6 -2.10210 -0.00002 -0.00217 -0.00490 -0.00706 -2.10917 D7 -0.00203 0.00001 0.00035 0.00041 0.00076 -0.00127 D8 3.14024 0.00001 0.00026 0.00042 0.00068 3.14092 D9 3.13912 0.00001 0.00000 0.00082 0.00082 3.13994 D10 -0.00180 0.00001 -0.00009 0.00084 0.00074 -0.00106 D11 3.14119 0.00000 0.00080 0.00044 0.00124 -3.14075 D12 -0.00061 -0.00001 0.00089 0.00034 0.00123 0.00062 D13 -0.00109 0.00000 0.00090 0.00043 0.00132 0.00023 D14 3.14029 -0.00001 0.00099 0.00033 0.00131 -3.14158 D15 2.12018 0.00002 -0.00304 0.00056 -0.00248 2.11770 D16 -2.12596 -0.00003 -0.00262 0.00004 -0.00258 -2.12854 D17 -0.00298 0.00000 -0.00272 0.00049 -0.00223 -0.00521 D18 -1.02123 0.00003 -0.00312 0.00065 -0.00247 -1.02370 D19 1.01582 -0.00002 -0.00270 0.00013 -0.00257 1.01325 D20 3.13880 0.00001 -0.00280 0.00058 -0.00222 3.13658 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.012382 0.001800 NO RMS Displacement 0.003219 0.001200 NO Predicted change in Energy=-3.476619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000625 0.052650 0.002241 2 6 0 -0.003634 -0.121962 1.514732 3 6 0 1.224729 -0.086823 2.228913 4 6 0 2.514324 0.097688 1.685320 5 6 0 3.680654 0.094310 2.675176 6 1 0 4.382596 -0.701032 2.402593 7 1 0 4.223906 1.041972 2.595587 8 1 0 3.371029 -0.049070 3.713779 9 8 0 2.816182 0.266176 0.465800 10 1 0 1.140265 -0.218323 3.305600 11 8 0 -1.118363 -0.294654 2.084657 12 1 0 -1.033796 -0.001629 -0.350340 13 1 0 0.446049 1.007765 -0.284434 14 1 0 0.603420 -0.718265 -0.482629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522541 0.000000 3 C 2.545391 1.421325 0.000000 4 C 3.026509 2.533271 1.411592 0.000000 5 C 4.549521 3.868770 2.502704 1.529755 0.000000 6 H 5.053945 4.512497 3.221730 2.154733 1.095259 7 H 5.054786 4.516091 3.225475 2.154745 1.095226 8 H 5.015369 4.028582 2.610145 2.206836 1.093217 9 O 2.862671 3.033525 2.401228 1.267571 2.378695 10 H 3.505316 2.127204 1.087972 2.147838 2.636048 11 O 2.388810 1.263826 2.356711 3.675571 4.850832 12 H 1.093024 2.134059 3.429393 4.091813 5.602588 13 H 1.092678 2.171520 2.849803 2.997655 4.478433 14 H 1.092831 2.171070 2.852579 3.002889 4.483457 6 7 8 9 10 6 H 0.000000 7 H 1.760821 0.000000 8 H 1.779756 1.779923 0.000000 9 O 2.672136 2.668246 3.310076 0.000000 10 H 3.400168 3.406068 2.274108 3.332852 0.000000 11 O 5.525105 5.530592 4.782154 4.291372 2.568644 12 H 6.115972 6.116454 5.993480 3.944634 4.259037 13 H 5.063251 4.750568 5.065385 2.594289 3.856627 14 H 4.754680 5.067718 5.071225 2.600953 3.858605 11 12 13 14 11 O 0.000000 12 H 2.454022 0.000000 13 H 3.123503 1.792529 0.000000 14 H 3.120087 1.792078 1.744485 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623097 1.201189 0.000438 2 6 0 -1.321626 -0.291207 0.000278 3 6 0 0.028406 -0.735704 0.000859 4 6 0 1.185313 0.073097 0.000171 5 6 0 2.529857 -0.656528 -0.000113 6 1 0 3.102949 -0.356054 -0.883783 7 1 0 3.108193 -0.347163 0.877007 8 1 0 2.435248 -1.745629 0.005479 9 8 0 1.236224 1.339644 -0.000462 10 1 0 0.162215 -1.815416 0.001366 11 8 0 -2.301638 -1.089224 -0.000788 12 1 0 -2.708398 1.330848 0.003754 13 1 0 -1.181776 1.693430 0.870427 14 1 0 -1.188230 1.691547 -0.874044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3745196 1.7128292 1.3198870 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6799919933 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.623097 1.201189 0.000438 2 C 2 1.9255 1.100 -1.321626 -0.291207 0.000278 3 C 3 1.9255 1.100 0.028406 -0.735704 0.000859 4 C 4 1.9255 1.100 1.185313 0.073097 0.000171 5 C 5 1.9255 1.100 2.529857 -0.656528 -0.000113 6 H 6 1.4430 1.100 3.102949 -0.356054 -0.883783 7 H 7 1.4430 1.100 3.108193 -0.347163 0.877007 8 H 8 1.4430 1.100 2.435248 -1.745629 0.005479 9 O 9 1.7500 1.100 1.236224 1.339644 -0.000462 10 H 10 1.4430 1.100 0.162215 -1.815416 0.001366 11 O 11 1.7500 1.100 -2.301638 -1.089224 -0.000788 12 H 12 1.4430 1.100 -2.708398 1.330848 0.003754 13 H 13 1.4430 1.100 -1.181776 1.693430 0.870427 14 H 14 1.4430 1.100 -1.188230 1.691547 -0.874044 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000044 -0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=30262417. 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= 4680003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1206 147. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-10 for 1153 1136. Iteration 2 A*A^-1 deviation from unit magnitude is 7.99D-15 for 266. Iteration 2 A*A^-1 deviation from orthogonality is 5.04D-15 for 1190 102. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 351. Iteration 2 A^-1*A deviation from orthogonality is 7.54D-16 for 853 227. Error on total polarization charges = 0.00753 SCF Done: E(RHF) = -343.235027324 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284939583D-01 E2= -0.1316795919D+00 alpha-beta T2 = 0.2365704661D+00 E2= -0.7355951927D+00 beta-beta T2 = 0.4284939583D-01 E2= -0.1316795919D+00 ANorm= 0.1149899673D+01 E2 = -0.9989543765D+00 EUMP2 = -0.34423398170090D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30423281. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.83D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.77D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-04 Max=3.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.48D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.46D-07 Max=8.54D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=3.49D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.36D-08 Max=2.24D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=2.36D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.49D-09 Max=9.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=8.94D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.01D-10 Max=2.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.95D-11 Max=9.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005127 -0.000069769 -0.000001125 2 6 -0.000005339 -0.000012720 -0.000019061 3 6 0.000052233 -0.000003381 -0.000018622 4 6 -0.000028980 0.000076916 0.000066076 5 6 -0.000049551 -0.000035003 0.000067039 6 1 0.000021331 0.000015247 -0.000031256 7 1 0.000002278 -0.000001876 -0.000040364 8 1 0.000015672 -0.000000147 -0.000017374 9 8 0.000005435 -0.000033339 -0.000038971 10 1 -0.000012197 -0.000019406 0.000001689 11 8 0.000004207 0.000026304 0.000010472 12 1 0.000000182 0.000013358 0.000009619 13 1 -0.000007976 0.000025952 0.000003262 14 1 -0.000002422 0.000017863 0.000008615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076916 RMS 0.000029724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043637 RMS 0.000017625 Search for a local minimum. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -3.77D-07 DEPred=-3.48D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.78D-02 DXMaxT set to 8.22D-01 ITU= 0 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00067 0.00115 0.01757 0.01868 0.01891 Eigenvalues --- 0.03666 0.04462 0.06628 0.06831 0.07156 Eigenvalues --- 0.07691 0.15220 0.16003 0.16018 0.16070 Eigenvalues --- 0.16324 0.16498 0.16757 0.23097 0.24742 Eigenvalues --- 0.25066 0.25637 0.29549 0.30054 0.30412 Eigenvalues --- 0.30966 0.33265 0.33522 0.34385 0.34478 Eigenvalues --- 0.35013 0.35600 0.44190 0.49237 0.77698 Eigenvalues --- 0.78146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.05006879D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49796 -0.33973 -0.45201 0.22131 0.07246 Iteration 1 RMS(Cart)= 0.00222958 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87719 -0.00001 0.00005 -0.00008 -0.00003 2.87715 R2 2.06552 -0.00001 0.00001 -0.00002 -0.00001 2.06550 R3 2.06486 0.00002 0.00008 0.00006 0.00013 2.06500 R4 2.06515 -0.00002 -0.00009 -0.00003 -0.00012 2.06503 R5 2.68591 0.00000 -0.00001 -0.00001 -0.00002 2.68590 R6 2.38829 0.00000 -0.00001 0.00002 0.00001 2.38830 R7 2.66752 -0.00004 0.00002 -0.00008 -0.00005 2.66747 R8 2.05597 0.00000 0.00001 0.00001 0.00002 2.05598 R9 2.89082 -0.00002 -0.00004 0.00001 -0.00004 2.89078 R10 2.39536 0.00003 -0.00005 0.00007 0.00002 2.39538 R11 2.06974 0.00001 -0.00001 0.00000 -0.00001 2.06973 R12 2.06968 0.00000 -0.00003 0.00004 0.00002 2.06969 R13 2.06588 -0.00002 0.00000 -0.00009 -0.00009 2.06579 A1 1.88902 0.00000 0.00001 -0.00004 -0.00004 1.88898 A2 1.94087 -0.00001 -0.00020 -0.00017 -0.00036 1.94051 A3 1.94008 0.00001 0.00021 0.00014 0.00035 1.94043 A4 1.92323 -0.00001 -0.00027 -0.00014 -0.00041 1.92282 A5 1.92231 0.00001 0.00026 0.00015 0.00042 1.92273 A6 1.84862 0.00000 -0.00001 0.00005 0.00004 1.84866 A7 2.08819 -0.00001 0.00010 -0.00011 0.00000 2.08819 A8 2.05487 0.00001 0.00000 0.00000 0.00000 2.05487 A9 2.14013 0.00000 -0.00010 0.00010 0.00000 2.14012 A10 2.21340 -0.00003 -0.00001 -0.00007 -0.00007 2.21332 A11 2.01217 0.00000 -0.00005 -0.00002 -0.00006 2.01210 A12 2.05762 0.00003 0.00006 0.00008 0.00014 2.05776 A13 2.03428 0.00004 0.00011 -0.00001 0.00010 2.03438 A14 2.22110 -0.00003 -0.00006 -0.00005 -0.00011 2.22099 A15 2.02781 -0.00001 -0.00005 0.00006 0.00000 2.02781 A16 1.90625 -0.00001 -0.00021 0.00002 -0.00019 1.90606 A17 1.90630 -0.00004 -0.00008 -0.00008 -0.00016 1.90614 A18 1.98133 0.00003 0.00020 0.00000 0.00020 1.98153 A19 1.86748 -0.00001 -0.00023 0.00001 -0.00022 1.86726 A20 1.89940 0.00001 0.00008 0.00017 0.00025 1.89965 A21 1.89970 0.00002 0.00022 -0.00013 0.00010 1.89980 D1 -3.13790 0.00001 -0.00208 -0.00135 -0.00342 -3.14133 D2 0.00406 0.00000 -0.00278 -0.00089 -0.00367 0.00039 D3 -1.02304 -0.00001 -0.00253 -0.00165 -0.00417 -1.02722 D4 2.11892 -0.00002 -0.00323 -0.00119 -0.00442 2.11450 D5 1.03206 0.00000 -0.00253 -0.00160 -0.00413 1.02792 D6 -2.10917 -0.00001 -0.00324 -0.00114 -0.00438 -2.11355 D7 -0.00127 0.00000 0.00009 0.00071 0.00080 -0.00047 D8 3.14092 0.00000 0.00004 0.00062 0.00066 3.14158 D9 3.13994 0.00001 0.00083 0.00023 0.00106 3.14100 D10 -0.00106 0.00001 0.00078 0.00014 0.00092 -0.00015 D11 -3.14075 0.00000 0.00022 -0.00050 -0.00027 -3.14103 D12 0.00062 -0.00002 0.00033 -0.00044 -0.00011 0.00050 D13 0.00023 0.00000 0.00027 -0.00040 -0.00013 0.00010 D14 -3.14158 -0.00002 0.00038 -0.00035 0.00003 -3.14155 D15 2.11770 0.00002 0.00230 0.00197 0.00427 2.12197 D16 -2.12854 -0.00002 0.00186 0.00194 0.00380 -2.12474 D17 -0.00521 -0.00001 0.00222 0.00173 0.00395 -0.00126 D18 -1.02370 0.00004 0.00221 0.00192 0.00412 -1.01957 D19 1.01325 -0.00001 0.00176 0.00190 0.00366 1.01691 D20 3.13658 0.00001 0.00212 0.00168 0.00380 3.14039 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006919 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy=-1.166892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000445 0.052154 0.002199 2 6 0 -0.003754 -0.120848 1.514857 3 6 0 1.224587 -0.086299 2.229083 4 6 0 2.514271 0.097120 1.685405 5 6 0 3.680670 0.093709 2.675150 6 1 0 4.384212 -0.699423 2.400276 7 1 0 4.222014 1.042637 2.597539 8 1 0 3.371636 -0.052732 3.713453 9 8 0 2.816101 0.264822 0.465759 10 1 0 1.139892 -0.217212 3.305833 11 8 0 -1.118742 -0.291443 2.084919 12 1 0 -1.033331 -0.004887 -0.350758 13 1 0 0.443561 1.008469 -0.284890 14 1 0 0.606064 -0.717264 -0.481831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522523 0.000000 3 C 2.545366 1.421314 0.000000 4 C 3.026384 2.533189 1.411564 0.000000 5 C 4.549396 3.868759 2.502743 1.529737 0.000000 6 H 5.053796 4.513641 3.223113 2.154577 1.095256 7 H 5.054306 4.514755 3.224100 2.154617 1.095235 8 H 5.015510 4.028861 2.610421 2.206923 1.093170 9 O 2.862350 3.033303 2.401149 1.267581 2.378690 10 H 3.505271 2.127159 1.087980 2.147908 2.636282 11 O 2.388801 1.263832 2.356705 3.675510 4.850883 12 H 1.093016 2.134009 3.429345 4.091680 5.602468 13 H 1.092749 2.171299 2.851066 3.000076 4.480792 14 H 1.092768 2.171256 2.851270 3.000230 4.480781 6 7 8 9 10 6 H 0.000000 7 H 1.760680 0.000000 8 H 1.779874 1.779954 0.000000 9 O 2.670411 2.669470 3.310132 0.000000 10 H 3.402671 3.404169 2.274618 3.332874 0.000000 11 O 5.527060 5.528672 4.782531 4.291165 2.568573 12 H 6.115581 6.116241 5.993650 3.944308 4.258948 13 H 5.065149 4.752501 5.068186 2.597196 3.857520 14 H 4.751974 5.065062 5.068569 2.597438 3.857644 11 12 13 14 11 O 0.000000 12 H 2.453963 0.000000 13 H 3.121948 1.792328 0.000000 14 H 3.121616 1.792282 1.744519 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622950 1.201203 -0.000036 2 6 0 -1.321593 -0.291198 0.000099 3 6 0 0.028397 -0.735790 0.000426 4 6 0 1.185279 0.072997 0.000123 5 6 0 2.529882 -0.656480 -0.000185 6 1 0 3.104704 -0.352265 -0.881444 7 1 0 3.106348 -0.350130 0.879234 8 1 0 2.435601 -1.745576 0.001130 9 8 0 1.236054 1.339560 0.000017 10 1 0 0.162059 -1.815529 0.000521 11 8 0 -2.301667 -1.089150 -0.000224 12 1 0 -2.708245 1.330898 -0.000011 13 1 0 -1.184746 1.692596 0.872094 14 1 0 -1.184913 1.692327 -0.872425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3748372 1.7128990 1.3199461 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6844554716 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.622950 1.201203 -0.000036 2 C 2 1.9255 1.100 -1.321593 -0.291198 0.000099 3 C 3 1.9255 1.100 0.028397 -0.735790 0.000426 4 C 4 1.9255 1.100 1.185279 0.072997 0.000123 5 C 5 1.9255 1.100 2.529882 -0.656480 -0.000185 6 H 6 1.4430 1.100 3.104704 -0.352265 -0.881444 7 H 7 1.4430 1.100 3.106348 -0.350130 0.879234 8 H 8 1.4430 1.100 2.435601 -1.745576 0.001130 9 O 9 1.7500 1.100 1.236054 1.339560 0.000017 10 H 10 1.4430 1.100 0.162059 -1.815529 0.000521 11 O 11 1.7500 1.100 -2.301667 -1.089150 -0.000224 12 H 12 1.4430 1.100 -2.708245 1.330898 -0.000011 13 H 13 1.4430 1.100 -1.184746 1.692596 0.872094 14 H 14 1.4430 1.100 -1.184913 1.692327 -0.872425 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000052 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=30257087. 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= 4665027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 5.38D-15 for 994 462. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 314. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-09 for 1155 1134. Iteration 2 A*A^-1 deviation from unit magnitude is 8.55D-15 for 14. Iteration 2 A*A^-1 deviation from orthogonality is 7.43D-15 for 1188 102. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 438. Iteration 2 A^-1*A deviation from orthogonality is 5.90D-16 for 988 386. Error on total polarization charges = 0.00753 SCF Done: E(RHF) = -343.235027273 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284934843D-01 E2= -0.1316800192D+00 alpha-beta T2 = 0.2365687689D+00 E2= -0.7355945883D+00 beta-beta T2 = 0.4284934843D-01 E2= -0.1316800192D+00 ANorm= 0.1149898894D+01 E2 = -0.9989546267D+00 EUMP2 = -0.34423398189959D+03 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30412619. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.71D-03 Max=1.83D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.77D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-04 Max=3.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.48D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.47D-07 Max=8.54D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=3.49D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.36D-08 Max=2.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=2.36D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.49D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=8.94D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.01D-10 Max=2.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.95D-11 Max=9.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003780 -0.000009024 0.000001049 2 6 -0.000016291 -0.000011364 -0.000013613 3 6 0.000034661 -0.000003557 0.000001152 4 6 -0.000032938 0.000016282 0.000046028 5 6 -0.000013230 -0.000018263 -0.000007451 6 1 0.000007786 0.000005170 -0.000013603 7 1 0.000004190 0.000007434 -0.000013876 8 1 0.000003730 0.000003211 0.000005792 9 8 0.000019238 -0.000004577 -0.000022076 10 1 -0.000000255 -0.000003471 0.000000477 11 8 0.000008760 0.000009831 0.000007188 12 1 -0.000004307 0.000002178 0.000003873 13 1 -0.000003592 0.000001338 0.000000605 14 1 -0.000003972 0.000004813 0.000004454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046028 RMS 0.000013582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026982 RMS 0.000008492 Search for a local minimum. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -1.99D-07 DEPred=-1.17D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.40D-02 DXMaxT set to 8.22D-01 ITU= 0 0 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00061 0.00118 0.01737 0.01813 0.01877 Eigenvalues --- 0.03710 0.04260 0.06469 0.06874 0.06970 Eigenvalues --- 0.07161 0.15281 0.15679 0.16010 0.16029 Eigenvalues --- 0.16246 0.16409 0.16546 0.23017 0.24821 Eigenvalues --- 0.25005 0.25493 0.29467 0.30070 0.30419 Eigenvalues --- 0.30997 0.33401 0.33752 0.34335 0.34478 Eigenvalues --- 0.35034 0.36007 0.44500 0.50027 0.77633 Eigenvalues --- 0.78121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.20516715D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24173 -0.23903 -0.06747 0.06761 -0.00284 Iteration 1 RMS(Cart)= 0.00054438 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87715 0.00000 -0.00001 0.00001 0.00000 2.87715 R2 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R3 2.06500 0.00000 0.00002 0.00000 0.00002 2.06501 R4 2.06503 -0.00001 -0.00002 -0.00001 -0.00003 2.06500 R5 2.68590 0.00002 0.00001 0.00004 0.00004 2.68594 R6 2.38830 -0.00001 0.00000 -0.00001 -0.00001 2.38829 R7 2.66747 -0.00002 -0.00002 -0.00004 -0.00006 2.66741 R8 2.05598 0.00000 0.00001 -0.00001 0.00000 2.05599 R9 2.89078 -0.00001 -0.00002 -0.00003 -0.00005 2.89073 R10 2.39538 0.00002 0.00001 0.00003 0.00004 2.39542 R11 2.06973 0.00000 0.00000 0.00001 0.00001 2.06974 R12 2.06969 0.00001 0.00001 0.00003 0.00004 2.06973 R13 2.06579 0.00001 -0.00002 0.00004 0.00002 2.06581 A1 1.88898 0.00000 -0.00002 0.00002 0.00000 1.88899 A2 1.94051 0.00000 -0.00005 0.00000 -0.00005 1.94045 A3 1.94043 0.00000 0.00006 -0.00001 0.00005 1.94047 A4 1.92282 0.00000 -0.00006 -0.00001 -0.00006 1.92276 A5 1.92273 0.00000 0.00006 0.00001 0.00007 1.92279 A6 1.84866 0.00000 0.00001 -0.00002 0.00000 1.84866 A7 2.08819 0.00001 0.00003 0.00002 0.00004 2.08823 A8 2.05487 0.00000 -0.00002 0.00002 0.00001 2.05488 A9 2.14012 -0.00001 -0.00001 -0.00004 -0.00005 2.14007 A10 2.21332 0.00000 0.00002 -0.00001 0.00001 2.21333 A11 2.01210 -0.00001 -0.00003 -0.00001 -0.00004 2.01206 A12 2.05776 0.00000 0.00002 0.00002 0.00003 2.05779 A13 2.03438 0.00002 0.00001 0.00009 0.00010 2.03448 A14 2.22099 0.00001 0.00000 0.00003 0.00003 2.22102 A15 2.02781 -0.00003 -0.00001 -0.00012 -0.00013 2.02769 A16 1.90606 0.00000 -0.00004 -0.00001 -0.00005 1.90602 A17 1.90614 -0.00001 -0.00006 -0.00006 -0.00012 1.90602 A18 1.98153 0.00001 0.00005 0.00006 0.00012 1.98164 A19 1.86726 0.00000 -0.00005 -0.00005 -0.00010 1.86716 A20 1.89965 0.00000 0.00009 0.00004 0.00013 1.89978 A21 1.89980 0.00000 0.00000 0.00000 0.00001 1.89981 D1 -3.14133 0.00000 -0.00040 0.00012 -0.00028 3.14158 D2 0.00039 0.00000 -0.00043 0.00000 -0.00043 -0.00004 D3 -1.02722 0.00000 -0.00052 0.00013 -0.00039 -1.02761 D4 2.11450 0.00000 -0.00055 0.00001 -0.00054 2.11396 D5 1.02792 0.00000 -0.00050 0.00010 -0.00040 1.02753 D6 -2.11355 0.00000 -0.00053 -0.00001 -0.00054 -2.11409 D7 -0.00047 0.00000 0.00016 0.00013 0.00029 -0.00018 D8 3.14158 0.00000 0.00013 -0.00006 0.00008 -3.14153 D9 3.14100 0.00001 0.00019 0.00025 0.00044 3.14144 D10 -0.00015 0.00000 0.00017 0.00006 0.00023 0.00009 D11 -3.14103 0.00000 -0.00023 -0.00013 -0.00036 -3.14139 D12 0.00050 -0.00001 -0.00019 -0.00010 -0.00029 0.00022 D13 0.00010 0.00000 -0.00020 0.00006 -0.00014 -0.00004 D14 -3.14155 0.00000 -0.00016 0.00009 -0.00008 3.14156 D15 2.12197 0.00001 0.00157 -0.00021 0.00137 2.12333 D16 -2.12474 -0.00001 0.00145 -0.00030 0.00115 -2.12358 D17 -0.00126 0.00000 0.00146 -0.00030 0.00116 -0.00010 D18 -1.01957 0.00001 0.00154 -0.00023 0.00130 -1.01827 D19 1.01691 0.00000 0.00142 -0.00033 0.00109 1.01800 D20 3.14039 0.00000 0.00142 -0.00033 0.00109 3.14148 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001717 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-1.608843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 -DE/DX = 0.0 ! ! R2 R(1,12) 1.093 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4213 -DE/DX = 0.0 ! ! R6 R(2,11) 1.2638 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4116 -DE/DX = 0.0 ! ! R8 R(3,10) 1.088 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5297 -DE/DX = 0.0 ! ! R10 R(4,9) 1.2676 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0953 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,12) 108.2307 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.1828 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.1782 -DE/DX = 0.0 ! ! A4 A(12,1,13) 110.1696 -DE/DX = 0.0 ! ! A5 A(12,1,14) 110.164 -DE/DX = 0.0 ! ! A6 A(13,1,14) 105.9205 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6444 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.7355 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.6201 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.814 -DE/DX = 0.0 ! ! A11 A(2,3,10) 115.2851 -DE/DX = 0.0 ! ! A12 A(4,3,10) 117.9009 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.5615 -DE/DX = 0.0 ! ! A14 A(3,4,9) 127.2534 -DE/DX = 0.0 ! ! A15 A(5,4,9) 116.1851 -DE/DX = 0.0 ! ! A16 A(4,5,6) 109.2094 -DE/DX = 0.0 ! ! A17 A(4,5,7) 109.2138 -DE/DX = 0.0 ! ! A18 A(4,5,8) 113.5331 -DE/DX = 0.0 ! ! A19 A(6,5,7) 106.9858 -DE/DX = 0.0 ! ! A20 A(6,5,8) 108.8417 -DE/DX = 0.0 ! ! A21 A(7,5,8) 108.8504 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0153 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) 0.0223 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -58.8554 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 121.1517 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 58.8957 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -121.0973 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0268 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) -180.0009 -DE/DX = 0.0 ! ! D9 D(11,2,3,4) 179.9658 -DE/DX = 0.0 ! ! D10 D(11,2,3,10) -0.0083 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9676 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0289 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 0.0059 -DE/DX = 0.0 ! ! D14 D(10,3,4,9) 180.0025 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 121.5797 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) -121.7385 -DE/DX = 0.0 ! ! D17 D(3,4,5,8) -0.0722 -DE/DX = 0.0 ! ! D18 D(9,4,5,6) -58.4173 -DE/DX = 0.0 ! ! D19 D(9,4,5,7) 58.2646 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 179.9309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000445 0.052154 0.002199 2 6 0 -0.003754 -0.120848 1.514857 3 6 0 1.224587 -0.086299 2.229083 4 6 0 2.514271 0.097120 1.685405 5 6 0 3.680670 0.093709 2.675150 6 1 0 4.384212 -0.699423 2.400276 7 1 0 4.222014 1.042637 2.597539 8 1 0 3.371636 -0.052732 3.713453 9 8 0 2.816101 0.264822 0.465759 10 1 0 1.139892 -0.217212 3.305833 11 8 0 -1.118742 -0.291443 2.084919 12 1 0 -1.033331 -0.004887 -0.350758 13 1 0 0.443561 1.008469 -0.284890 14 1 0 0.606064 -0.717264 -0.481831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522523 0.000000 3 C 2.545366 1.421314 0.000000 4 C 3.026384 2.533189 1.411564 0.000000 5 C 4.549396 3.868759 2.502743 1.529737 0.000000 6 H 5.053796 4.513641 3.223113 2.154577 1.095256 7 H 5.054306 4.514755 3.224100 2.154617 1.095235 8 H 5.015510 4.028861 2.610421 2.206923 1.093170 9 O 2.862350 3.033303 2.401149 1.267581 2.378690 10 H 3.505271 2.127159 1.087980 2.147908 2.636282 11 O 2.388801 1.263832 2.356705 3.675510 4.850883 12 H 1.093016 2.134009 3.429345 4.091680 5.602468 13 H 1.092749 2.171299 2.851066 3.000076 4.480792 14 H 1.092768 2.171256 2.851270 3.000230 4.480781 6 7 8 9 10 6 H 0.000000 7 H 1.760680 0.000000 8 H 1.779874 1.779954 0.000000 9 O 2.670411 2.669470 3.310132 0.000000 10 H 3.402671 3.404169 2.274618 3.332874 0.000000 11 O 5.527060 5.528672 4.782531 4.291165 2.568573 12 H 6.115581 6.116241 5.993650 3.944308 4.258948 13 H 5.065149 4.752501 5.068186 2.597196 3.857520 14 H 4.751974 5.065062 5.068569 2.597438 3.857644 11 12 13 14 11 O 0.000000 12 H 2.453963 0.000000 13 H 3.121948 1.792328 0.000000 14 H 3.121616 1.792282 1.744519 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622950 1.201203 -0.000036 2 6 0 -1.321593 -0.291198 0.000099 3 6 0 0.028397 -0.735790 0.000426 4 6 0 1.185279 0.072997 0.000123 5 6 0 2.529882 -0.656480 -0.000185 6 1 0 3.104704 -0.352265 -0.881444 7 1 0 3.106348 -0.350130 0.879234 8 1 0 2.435601 -1.745576 0.001130 9 8 0 1.236054 1.339560 0.000017 10 1 0 0.162059 -1.815529 0.000521 11 8 0 -2.301667 -1.089150 -0.000224 12 1 0 -2.708245 1.330898 -0.000011 13 1 0 -1.184746 1.692596 0.872094 14 1 0 -1.184913 1.692327 -0.872425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3748372 1.7128990 1.3199461 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.48278 -20.47535 -11.28606 -11.28423 -11.20459 Alpha occ. eigenvalues -- -11.19729 -11.15402 -1.30323 -1.29414 -1.00863 Alpha occ. eigenvalues -- -0.97146 -0.91093 -0.75196 -0.66174 -0.60463 Alpha occ. eigenvalues -- -0.60043 -0.57127 -0.55294 -0.54236 -0.53755 Alpha occ. eigenvalues -- -0.51465 -0.48503 -0.46268 -0.44887 -0.37628 Alpha occ. eigenvalues -- -0.35707 -0.27243 Alpha virt. eigenvalues -- 0.16739 0.26837 0.28644 0.29112 0.30102 Alpha virt. eigenvalues -- 0.33620 0.35150 0.37720 0.38627 0.42222 Alpha virt. eigenvalues -- 0.42809 0.50255 0.52915 0.62591 0.66314 Alpha virt. eigenvalues -- 0.76045 0.78035 0.79566 0.80573 0.84774 Alpha virt. eigenvalues -- 0.87279 0.89086 0.91574 0.91683 0.94611 Alpha virt. eigenvalues -- 0.98041 0.99467 0.99617 1.03169 1.13139 Alpha virt. eigenvalues -- 1.13717 1.15997 1.16437 1.17185 1.20477 Alpha virt. eigenvalues -- 1.22584 1.23256 1.25924 1.26903 1.33981 Alpha virt. eigenvalues -- 1.34464 1.36300 1.38301 1.43006 1.48005 Alpha virt. eigenvalues -- 1.48422 1.61935 1.64525 1.70045 1.73546 Alpha virt. eigenvalues -- 1.78013 1.82573 1.92826 2.02386 2.09012 Alpha virt. eigenvalues -- 2.10657 2.14557 2.14572 2.15845 2.19501 Alpha virt. eigenvalues -- 2.21915 2.25254 2.27794 2.31339 2.32171 Alpha virt. eigenvalues -- 2.37345 2.44188 2.50900 2.56887 2.59065 Alpha virt. eigenvalues -- 2.60206 2.66186 2.67268 2.75728 2.79404 Alpha virt. eigenvalues -- 2.81489 2.94571 2.98851 3.05333 3.06324 Alpha virt. eigenvalues -- 3.17958 3.33151 3.34684 3.46273 3.60841 Alpha virt. eigenvalues -- 4.38784 4.43733 4.61069 4.66932 4.75998 Alpha virt. eigenvalues -- 4.89883 5.09397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244918 0.362328 -0.107747 0.004229 0.000061 0.000001 2 C 0.362328 4.252901 0.491131 -0.031021 0.002062 -0.000073 3 C -0.107747 0.491131 5.610700 0.420760 -0.086159 0.000417 4 C 0.004229 -0.031021 0.420760 4.358842 0.341508 -0.030416 5 C 0.000061 0.002062 -0.086159 0.341508 5.252077 0.378494 6 H 0.000001 -0.000073 0.000417 -0.030416 0.378494 0.530039 7 H 0.000001 -0.000073 0.000440 -0.030445 0.378497 -0.025831 8 H -0.000003 0.000286 0.008018 -0.036273 0.371184 -0.024347 9 O -0.004950 -0.005736 -0.080144 0.493005 -0.080387 0.001925 10 H 0.004782 -0.037855 0.370089 -0.027720 -0.002195 0.000105 11 O -0.082799 0.500764 -0.074412 0.003578 -0.000074 0.000001 12 H 0.365514 -0.041079 0.005378 -0.000245 0.000010 0.000000 13 H 0.372729 -0.023419 -0.000695 -0.000837 0.000033 -0.000002 14 H 0.372732 -0.023415 -0.000709 -0.000831 0.000033 0.000003 7 8 9 10 11 12 1 C 0.000001 -0.000003 -0.004950 0.004782 -0.082799 0.365514 2 C -0.000073 0.000286 -0.005736 -0.037855 0.500764 -0.041079 3 C 0.000440 0.008018 -0.080144 0.370089 -0.074412 0.005378 4 C -0.030445 -0.036273 0.493005 -0.027720 0.003578 -0.000245 5 C 0.378497 0.371184 -0.080387 -0.002195 -0.000074 0.000010 6 H -0.025831 -0.024347 0.001925 0.000105 0.000001 0.000000 7 H 0.530064 -0.024353 0.001936 0.000105 0.000001 0.000000 8 H -0.024353 0.536776 0.003153 -0.000255 -0.000001 0.000000 9 O 0.001936 0.003153 8.458240 0.002575 0.000020 0.000676 10 H 0.000105 -0.000255 0.002575 0.554340 0.002060 -0.000098 11 O 0.000001 -0.000001 0.000020 0.002060 8.426330 0.005900 12 H 0.000000 0.000000 0.000676 -0.000098 0.005900 0.561872 13 H 0.000003 -0.000002 0.003644 -0.000114 0.001939 -0.023910 14 H -0.000002 -0.000002 0.003641 -0.000114 0.001938 -0.023913 13 14 1 C 0.372729 0.372732 2 C -0.023419 -0.023415 3 C -0.000695 -0.000709 4 C -0.000837 -0.000831 5 C 0.000033 0.000033 6 H -0.000002 0.000003 7 H 0.000003 -0.000002 8 H -0.000002 -0.000002 9 O 0.003644 0.003641 10 H -0.000114 -0.000114 11 O 0.001939 0.001938 12 H -0.023910 -0.023913 13 H 0.521048 -0.024640 14 H -0.024640 0.521062 Mulliken charges: 1 1 C -0.531798 2 C 0.553199 3 C -0.557068 4 C 0.535867 5 C -0.555144 6 H 0.169683 7 H 0.169656 8 H 0.165818 9 O -0.797600 10 H 0.134296 11 O -0.785245 12 H 0.149895 13 H 0.174224 14 H 0.174217 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033462 2 C 0.553199 3 C -0.422772 4 C 0.535867 5 C -0.049988 9 O -0.797600 11 O -0.785245 Electronic spatial extent (au): = 901.5387 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4040 Y= 0.0584 Z= -0.0003 Tot= 3.4045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.3443 YY= -54.5353 ZZ= -44.0894 XY= -13.5306 XZ= -0.0025 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0213 YY= -1.2123 ZZ= 9.2336 XY= -13.5306 XZ= -0.0025 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9530 YYY= -3.6355 ZZZ= -0.0071 XYY= 1.1571 XXY= 13.2363 XXZ= 0.0037 XZZ= 0.0103 YZZ= 2.7878 YYZ= 0.0022 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.1343 YYYY= -310.7486 ZZZZ= -55.8425 XXXY= -42.0650 XXXZ= -0.0066 YYYX= -12.8743 YYYZ= -0.0044 ZZZX= -0.0080 ZZZY= 0.0044 XXYY= -224.6938 XXZZ= -144.2889 YYZZ= -59.4667 XXYZ= 0.0015 YYXZ= 0.0019 ZZXY= 4.0791 N-N= 2.816844554716D+02 E-N=-1.380164091394D+03 KE= 3.424305629032D+02 B after Tr= -0.000994 -0.040721 0.002279 Rot= 0.998648 0.040512 -0.001251 0.032541 Ang= 5.96 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,5,A7,6,D6,0 H,3,B9,2,A8,1,D7,0 O,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52252305 B2=1.42131443 B3=1.41156418 B4=1.5297365 B5=1.09525578 B6=1.09523478 B7=1.09316989 B8=1.26758052 B9=1.08798017 B10=1.2638322 B11=1.09301635 B12=1.09274892 B13=1.0927678 A1=119.64437187 A2=126.81398048 A3=116.56146635 A4=109.20942882 A5=109.21380646 A6=113.53307797 A7=116.18510324 A8=115.28506993 A9=117.73553027 A10=108.2307275 A11=111.18275092 A12=111.17817328 D1=-0.02678435 D2=-179.96763297 D3=121.5796713 D4=-121.73848681 D5=-0.07220387 D6=-58.41726926 D7=179.99908082 D8=-179.99294899 D9=-179.9847053 D10=-58.85536487 D11=58.89569695 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C5H7O2(1-)\ZDANOVSKAIA\21-M ar-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\2,4-pentanedione conj. base\\-1,1\C,0.004893677,0.0865923353 ,-0.0031243206\C,0.0015850022,-0.0864097764,1.5095341905\C,1.229926093 ,-0.0518601054,2.223760477\C,2.5196098745,0.1315589128,1.6800816627\C, 3.6860090011,0.1281478518,2.6698266852\H,4.3895504603,-0.6649846733,2. 3949531977\H,4.2273524843,1.07707519,2.5922162899\H,3.376975149,-0.018 2931797,3.7081298693\O,2.8214398622,0.2992611675,0.4604362307\H,1.1452 312521,-0.1827732645,3.3005099244\O,-1.1134031364,-0.2570039204,2.0795 964004\H,-1.0279918323,0.0295513475,-0.356081236\H,0.4489002555,1.0429 07397,-0.2902129143\H,0.6114032547,-0.6828250871,-0.4871536866\\Versio n=EM64L-G09RevD.01\State=1-A\HF=-343.2350273\MP2=-344.2339819\RMSD=9.8 30e-09\RMSF=1.358e-05\Dipole=1.0945141,0.074935,0.2458323\PG=C01 [X(C5 H7O2)]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 9 minutes 9.7 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:50:56 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-13362/350802/Gau-15533.chk" --------------------------- 2,4-pentanedione conj. base --------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0004452442,0.0521536599,0.0021986694 C,0,-0.003753919,-0.1208484519,1.5148571805 C,0,1.2245871718,-0.0862987809,2.229083467 C,0,2.5142709533,0.0971202373,1.6854046527 C,0,3.6806700799,0.0937091763,2.6751496752 H,0,4.3842115391,-0.6994233487,2.4002761877 H,0,4.2220135631,1.0426365146,2.5975392799 H,0,3.3716362278,-0.0527318552,3.7134528593 O,0,2.816100941,0.264822492,0.4657592207 H,0,1.1398923309,-0.21721194,3.3058329144 O,0,-1.1187420576,-0.2914425959,2.0849193904 H,0,-1.0333307536,-0.004887328,-0.350758246 H,0,0.4435613343,1.0084687215,-0.2848899243 H,0,0.6060643335,-0.7172637626,-0.4818306966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.093 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4213 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.2638 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4116 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.088 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5297 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.2676 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0953 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 108.2307 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.1828 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.1782 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 110.1696 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 110.164 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 105.9205 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6444 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 117.7355 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.6201 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 126.814 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 115.2851 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 117.9009 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.5615 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 127.2534 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 116.1851 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 109.2094 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 109.2138 calculate D2E/DX2 analytically ! ! A18 A(4,5,8) 113.5331 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 106.9858 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 108.8417 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 108.8504 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -179.9847 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,11) 0.0223 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -58.8554 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,11) 121.1517 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 58.8957 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -121.0973 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0268 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,10) 179.9991 calculate D2E/DX2 analytically ! ! D9 D(11,2,3,4) 179.9658 calculate D2E/DX2 analytically ! ! D10 D(11,2,3,10) -0.0083 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -179.9676 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.0289 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 0.0059 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,9) -179.9975 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 121.5797 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,7) -121.7385 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,8) -0.0722 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,6) -58.4173 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,7) 58.2646 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 179.9309 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 -0.000445 0.052154 0.002199 2 6 0 -0.003754 -0.120848 1.514857 3 6 0 1.224587 -0.086299 2.229083 4 6 0 2.514271 0.097120 1.685405 5 6 0 3.680670 0.093709 2.675150 6 1 0 4.384212 -0.699423 2.400276 7 1 0 4.222014 1.042637 2.597539 8 1 0 3.371636 -0.052732 3.713453 9 8 0 2.816101 0.264822 0.465759 10 1 0 1.139892 -0.217212 3.305833 11 8 0 -1.118742 -0.291443 2.084919 12 1 0 -1.033331 -0.004887 -0.350758 13 1 0 0.443561 1.008469 -0.284890 14 1 0 0.606064 -0.717264 -0.481831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522523 0.000000 3 C 2.545366 1.421314 0.000000 4 C 3.026384 2.533189 1.411564 0.000000 5 C 4.549396 3.868759 2.502743 1.529737 0.000000 6 H 5.053796 4.513641 3.223113 2.154577 1.095256 7 H 5.054306 4.514755 3.224100 2.154617 1.095235 8 H 5.015510 4.028861 2.610421 2.206923 1.093170 9 O 2.862350 3.033303 2.401149 1.267581 2.378690 10 H 3.505271 2.127159 1.087980 2.147908 2.636282 11 O 2.388801 1.263832 2.356705 3.675510 4.850883 12 H 1.093016 2.134009 3.429345 4.091680 5.602468 13 H 1.092749 2.171299 2.851066 3.000076 4.480792 14 H 1.092768 2.171256 2.851270 3.000230 4.480781 6 7 8 9 10 6 H 0.000000 7 H 1.760680 0.000000 8 H 1.779874 1.779954 0.000000 9 O 2.670411 2.669470 3.310132 0.000000 10 H 3.402671 3.404169 2.274618 3.332874 0.000000 11 O 5.527060 5.528672 4.782531 4.291165 2.568573 12 H 6.115581 6.116241 5.993650 3.944308 4.258948 13 H 5.065149 4.752501 5.068186 2.597196 3.857520 14 H 4.751974 5.065062 5.068569 2.597438 3.857644 11 12 13 14 11 O 0.000000 12 H 2.453963 0.000000 13 H 3.121948 1.792328 0.000000 14 H 3.121616 1.792282 1.744519 0.000000 Stoichiometry C5H7O2(1-) Framework group C1[X(C5H7O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622950 1.201203 -0.000036 2 6 0 -1.321593 -0.291198 0.000099 3 6 0 0.028397 -0.735790 0.000426 4 6 0 1.185279 0.072997 0.000123 5 6 0 2.529882 -0.656480 -0.000185 6 1 0 3.104704 -0.352265 -0.881444 7 1 0 3.106348 -0.350130 0.879234 8 1 0 2.435601 -1.745576 0.001130 9 8 0 1.236054 1.339560 0.000017 10 1 0 0.162059 -1.815529 0.000521 11 8 0 -2.301667 -1.089150 -0.000224 12 1 0 -2.708245 1.330898 -0.000011 13 1 0 -1.184746 1.692596 0.872094 14 1 0 -1.184913 1.692327 -0.872425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3748372 1.7128990 1.3199461 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 281.6844554716 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. 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 -1.622950 1.201203 -0.000036 2 C 2 1.9255 1.100 -1.321593 -0.291198 0.000099 3 C 3 1.9255 1.100 0.028397 -0.735790 0.000426 4 C 4 1.9255 1.100 1.185279 0.072997 0.000123 5 C 5 1.9255 1.100 2.529882 -0.656480 -0.000185 6 H 6 1.4430 1.100 3.104704 -0.352265 -0.881444 7 H 7 1.4430 1.100 3.106348 -0.350130 0.879234 8 H 8 1.4430 1.100 2.435601 -1.745576 0.001130 9 O 9 1.7500 1.100 1.236054 1.339560 0.000017 10 H 10 1.4430 1.100 0.162059 -1.815529 0.000521 11 O 11 1.7500 1.100 -2.301667 -1.089150 -0.000224 12 H 12 1.4430 1.100 -2.708245 1.330898 -0.000011 13 H 13 1.4430 1.100 -1.184746 1.692596 0.872094 14 H 14 1.4430 1.100 -1.184913 1.692327 -0.872425 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 2.13D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/350802/Gau-15533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=30257087. 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= 4665027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 994 462. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 448. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-09 for 1155 1134. Iteration 2 A*A^-1 deviation from unit magnitude is 7.22D-15 for 14. Iteration 2 A*A^-1 deviation from orthogonality is 8.06D-15 for 1188 102. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 545. Iteration 2 A^-1*A deviation from orthogonality is 1.05D-15 for 1203 152. Error on total polarization charges = 0.00753 SCF Done: E(RHF) = -343.235027273 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 112 NOA= 20 NOB= 20 NVA= 92 NVB= 92 Disk-based method using ON**2 memory for 20 occupieds at a time. Permanent disk used for amplitudes= 7639542 words. Estimated scratch disk usage= 65830199 words. Actual scratch disk usage= 60339511 words. JobTyp=1 Pass 1: I= 8 to 27 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 = 0.4284934876D-01 E2= -0.1316800199D+00 alpha-beta T2 = 0.2365687707D+00 E2= -0.7355945917D+00 beta-beta T2 = 0.4284934876D-01 E2= -0.1316800199D+00 ANorm= 0.1149898895D+01 E2 = -0.9989546315D+00 EUMP2 = -0.34423398190433D+03 G2DrvN: will do 15 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=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30412619. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 45. 42 vectors produced by pass 0 Test12= 5.52D-15 2.22D-09 XBig12= 2.41D+01 3.68D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.52D-15 2.22D-09 XBig12= 9.43D-01 1.76D-01. 42 vectors produced by pass 2 Test12= 5.52D-15 2.22D-09 XBig12= 2.21D-02 2.13D-02. 42 vectors produced by pass 3 Test12= 5.52D-15 2.22D-09 XBig12= 2.17D-04 1.92D-03. 42 vectors produced by pass 4 Test12= 5.52D-15 2.22D-09 XBig12= 1.90D-06 2.16D-04. 42 vectors produced by pass 5 Test12= 5.52D-15 2.22D-09 XBig12= 9.77D-09 1.23D-05. 32 vectors produced by pass 6 Test12= 5.52D-15 2.22D-09 XBig12= 5.10D-11 8.86D-07. 6 vectors produced by pass 7 Test12= 5.52D-15 2.22D-09 XBig12= 2.20D-13 5.67D-08. 2 vectors produced by pass 8 Test12= 5.52D-15 2.22D-09 XBig12= 1.10D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 292 with 45 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 = 12340512 In DefCFB: NBatch= 1 ICI= 27 ICA= 92 LFMax= 19 Large arrays: LIAPS= 140703696 LIARS= 31037580 words. Semi-Direct transformation. ModeAB= 4 MOrb= 27 LenV= 33100107 LASXX= 18971226 LTotXX= 18971226 LenRXX= 38466954 LTotAB= 19495728 MaxLAS= 22751253 LenRXY= 0 NonZer= 57438180 LenScr= 87709696 LnRSAI= 22751253 LnScr1= 34882560 LExtra= 0 Total= 183810463 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 27. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4284934876D-01 E2= -0.1316800199D+00 alpha-beta T2 = 0.2365687707D+00 E2= -0.7355945917D+00 beta-beta T2 = 0.4284934876D-01 E2= -0.1316800199D+00 ANorm= 0.1626202612D+01 E2 = -0.9989546315D+00 EUMP2 = -0.34423398190433D+03 IDoAtm=11111111111111 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=6.71D-03 Max=1.83D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=3.77D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.90D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.18D-04 Max=3.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=8.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.48D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.47D-07 Max=8.54D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=3.49D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.36D-08 Max=2.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=2.36D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.49D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=8.94D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.01D-10 Max=2.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=8.95D-11 Max=9.40D-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 15 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 18296481 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 756 NAB= 378 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 756 IRICut= 945 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 756 NMatS0= 0 NMatT0= 378 NMatD0= 756 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.48278 -20.47535 -11.28606 -11.28423 -11.20459 Alpha occ. eigenvalues -- -11.19729 -11.15402 -1.30323 -1.29414 -1.00863 Alpha occ. eigenvalues -- -0.97146 -0.91093 -0.75196 -0.66174 -0.60463 Alpha occ. eigenvalues -- -0.60043 -0.57127 -0.55294 -0.54236 -0.53755 Alpha occ. eigenvalues -- -0.51465 -0.48503 -0.46268 -0.44887 -0.37628 Alpha occ. eigenvalues -- -0.35707 -0.27243 Alpha virt. eigenvalues -- 0.16739 0.26837 0.28644 0.29112 0.30102 Alpha virt. eigenvalues -- 0.33620 0.35150 0.37720 0.38627 0.42222 Alpha virt. eigenvalues -- 0.42809 0.50255 0.52915 0.62591 0.66314 Alpha virt. eigenvalues -- 0.76045 0.78035 0.79566 0.80573 0.84774 Alpha virt. eigenvalues -- 0.87279 0.89086 0.91574 0.91683 0.94611 Alpha virt. eigenvalues -- 0.98041 0.99467 0.99617 1.03169 1.13139 Alpha virt. eigenvalues -- 1.13717 1.15997 1.16437 1.17185 1.20477 Alpha virt. eigenvalues -- 1.22584 1.23256 1.25924 1.26903 1.33981 Alpha virt. eigenvalues -- 1.34464 1.36300 1.38301 1.43006 1.48005 Alpha virt. eigenvalues -- 1.48422 1.61935 1.64525 1.70045 1.73546 Alpha virt. eigenvalues -- 1.78013 1.82573 1.92826 2.02386 2.09012 Alpha virt. eigenvalues -- 2.10657 2.14557 2.14572 2.15845 2.19501 Alpha virt. eigenvalues -- 2.21915 2.25254 2.27794 2.31339 2.32171 Alpha virt. eigenvalues -- 2.37345 2.44188 2.50900 2.56887 2.59065 Alpha virt. eigenvalues -- 2.60206 2.66186 2.67268 2.75728 2.79404 Alpha virt. eigenvalues -- 2.81489 2.94571 2.98851 3.05333 3.06324 Alpha virt. eigenvalues -- 3.17958 3.33151 3.34684 3.46273 3.60841 Alpha virt. eigenvalues -- 4.38784 4.43733 4.61069 4.66932 4.75998 Alpha virt. eigenvalues -- 4.89883 5.09397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244918 0.362328 -0.107747 0.004229 0.000061 0.000001 2 C 0.362328 4.252901 0.491131 -0.031021 0.002062 -0.000073 3 C -0.107747 0.491131 5.610700 0.420760 -0.086159 0.000417 4 C 0.004229 -0.031021 0.420760 4.358842 0.341508 -0.030416 5 C 0.000061 0.002062 -0.086159 0.341508 5.252077 0.378494 6 H 0.000001 -0.000073 0.000417 -0.030416 0.378494 0.530039 7 H 0.000001 -0.000073 0.000440 -0.030445 0.378497 -0.025831 8 H -0.000003 0.000286 0.008018 -0.036273 0.371184 -0.024347 9 O -0.004950 -0.005736 -0.080144 0.493005 -0.080387 0.001925 10 H 0.004782 -0.037855 0.370089 -0.027720 -0.002195 0.000105 11 O -0.082799 0.500764 -0.074412 0.003578 -0.000074 0.000001 12 H 0.365514 -0.041079 0.005378 -0.000245 0.000010 0.000000 13 H 0.372729 -0.023419 -0.000695 -0.000837 0.000033 -0.000002 14 H 0.372732 -0.023415 -0.000709 -0.000831 0.000033 0.000003 7 8 9 10 11 12 1 C 0.000001 -0.000003 -0.004950 0.004782 -0.082799 0.365514 2 C -0.000073 0.000286 -0.005736 -0.037855 0.500764 -0.041079 3 C 0.000440 0.008018 -0.080144 0.370089 -0.074412 0.005378 4 C -0.030445 -0.036273 0.493005 -0.027720 0.003578 -0.000245 5 C 0.378497 0.371184 -0.080387 -0.002195 -0.000074 0.000010 6 H -0.025831 -0.024347 0.001925 0.000105 0.000001 0.000000 7 H 0.530064 -0.024353 0.001936 0.000105 0.000001 0.000000 8 H -0.024353 0.536776 0.003153 -0.000255 -0.000001 0.000000 9 O 0.001936 0.003153 8.458240 0.002575 0.000020 0.000676 10 H 0.000105 -0.000255 0.002575 0.554340 0.002060 -0.000098 11 O 0.000001 -0.000001 0.000020 0.002060 8.426330 0.005900 12 H 0.000000 0.000000 0.000676 -0.000098 0.005900 0.561872 13 H 0.000003 -0.000002 0.003644 -0.000114 0.001939 -0.023910 14 H -0.000002 -0.000002 0.003641 -0.000114 0.001938 -0.023913 13 14 1 C 0.372729 0.372732 2 C -0.023419 -0.023415 3 C -0.000695 -0.000709 4 C -0.000837 -0.000831 5 C 0.000033 0.000033 6 H -0.000002 0.000003 7 H 0.000003 -0.000002 8 H -0.000002 -0.000002 9 O 0.003644 0.003641 10 H -0.000114 -0.000114 11 O 0.001939 0.001938 12 H -0.023910 -0.023913 13 H 0.521048 -0.024640 14 H -0.024640 0.521062 Mulliken charges: 1 1 C -0.531798 2 C 0.553199 3 C -0.557068 4 C 0.535868 5 C -0.555144 6 H 0.169683 7 H 0.169656 8 H 0.165818 9 O -0.797600 10 H 0.134296 11 O -0.785245 12 H 0.149895 13 H 0.174224 14 H 0.174217 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033462 2 C 0.553199 3 C -0.422772 4 C 0.535868 5 C -0.049988 9 O -0.797600 11 O -0.785245 APT charges: 1 1 C -0.045570 2 C 1.403824 3 C -1.166749 4 C 1.396058 5 C -0.041053 6 H -0.034441 7 H -0.034376 8 H -0.031153 9 O -1.154723 10 H -0.010943 11 O -1.259820 12 H -0.031718 13 H 0.005345 14 H 0.005320 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066623 2 C 1.403824 3 C -1.177692 4 C 1.396058 5 C -0.141024 9 O -1.154723 11 O -1.259820 Electronic spatial extent (au): = 901.5387 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4040 Y= 0.0584 Z= -0.0003 Tot= 3.4045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.3443 YY= -54.5353 ZZ= -44.0894 XY= -13.5306 XZ= -0.0025 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0213 YY= -1.2123 ZZ= 9.2336 XY= -13.5306 XZ= -0.0025 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9530 YYY= -3.6355 ZZZ= -0.0071 XYY= 1.1571 XXY= 13.2363 XXZ= 0.0037 XZZ= 0.0103 YZZ= 2.7878 YYZ= 0.0022 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.1343 YYYY= -310.7485 ZZZZ= -55.8425 XXXY= -42.0650 XXXZ= -0.0066 YYYX= -12.8743 YYYZ= -0.0044 ZZZX= -0.0080 ZZZY= 0.0044 XXYY= -224.6938 XXZZ= -144.2889 YYZZ= -59.4667 XXYZ= 0.0015 YYXZ= 0.0019 ZZXY= 4.0791 N-N= 2.816844554716D+02 E-N=-1.380164091690D+03 KE= 3.424305629232D+02 Exact polarizability: 123.103 15.576 81.756 0.002 -0.003 44.326 Approx polarizability: 64.454 9.203 54.663 0.001 -0.001 35.842 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -25.7136 -0.0011 0.0003 0.0013 6.7813 19.0403 Low frequencies --- 84.6047 92.7650 150.8733 Diagonal vibrational polarizability: 45.7012975 10.0164015 50.3069346 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 -- 84.6010 92.7412 150.7177 Red. masses -- 1.4077 1.8282 1.5739 Frc consts -- 0.0059 0.0093 0.0211 IR Inten -- 5.7667 6.5150 3.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.15 4 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.02 6 1 0.29 0.34 0.41 -0.13 -0.37 -0.13 -0.04 -0.11 -0.05 7 1 -0.28 -0.34 0.41 0.13 0.37 -0.14 0.04 0.11 -0.05 8 1 0.00 0.00 -0.33 0.00 0.00 0.55 0.00 0.00 0.16 9 8 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.10 10 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.16 11 8 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 12 1 0.00 0.00 0.28 0.00 0.00 0.42 0.00 0.00 0.42 13 1 0.17 -0.01 0.00 0.22 -0.03 0.06 0.44 0.14 -0.37 14 1 -0.17 0.01 0.00 -0.22 0.03 0.06 -0.44 -0.14 -0.37 4 5 6 A A A Frequencies -- 162.0573 214.6945 364.4813 Red. masses -- 2.1023 4.4103 3.0989 Frc consts -- 0.0325 0.1198 0.2426 IR Inten -- 0.5492 24.1321 0.4130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.29 0.01 0.00 0.24 -0.06 0.00 2 6 0.00 0.00 0.05 0.05 -0.04 0.00 -0.01 -0.09 0.00 3 6 0.00 0.00 0.24 0.01 -0.18 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.06 -0.06 -0.09 0.00 -0.08 0.14 0.00 5 6 0.00 0.00 -0.11 0.07 0.18 0.00 -0.22 -0.06 0.00 6 1 -0.03 0.22 -0.05 0.00 0.31 0.00 -0.14 -0.21 0.00 7 1 0.02 -0.22 -0.05 0.00 0.31 0.00 -0.14 -0.21 0.00 8 1 0.00 0.00 -0.38 0.31 0.16 0.00 -0.47 -0.04 0.00 9 8 0.00 0.00 0.01 -0.27 -0.08 0.00 0.01 0.15 0.00 10 1 0.00 0.00 0.22 0.01 -0.18 0.00 0.13 0.06 0.00 11 8 0.00 0.00 -0.12 -0.09 0.13 0.00 0.01 -0.10 0.00 12 1 0.00 0.00 0.32 0.30 0.16 0.00 0.27 0.22 0.00 13 1 0.35 0.17 -0.32 0.36 -0.05 -0.01 0.37 -0.16 -0.01 14 1 -0.35 -0.17 -0.32 0.36 -0.05 0.01 0.37 -0.16 0.01 7 8 9 A A A Frequencies -- 405.4644 542.7636 572.1906 Red. masses -- 5.7526 3.7379 2.2770 Frc consts -- 0.5572 0.6488 0.4392 IR Inten -- 0.3912 32.1349 1.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.00 -0.05 -0.20 0.00 0.00 0.00 0.00 2 6 -0.19 -0.15 0.00 0.10 -0.10 0.00 0.00 0.00 0.25 3 6 -0.09 0.01 0.00 0.15 -0.06 0.00 0.00 0.00 0.02 4 6 0.01 0.03 0.00 0.09 0.11 0.00 0.00 0.00 -0.20 5 6 0.11 0.18 0.00 0.03 -0.09 0.00 0.00 0.00 0.00 6 1 0.01 0.36 0.00 0.13 -0.28 -0.01 0.28 -0.18 0.12 7 1 0.01 0.36 -0.01 0.13 -0.28 0.01 -0.28 0.18 0.12 8 1 0.42 0.15 0.00 -0.29 -0.06 0.00 0.00 0.00 0.23 9 8 0.35 0.02 0.00 -0.06 0.12 0.00 0.00 0.00 0.06 10 1 0.06 0.02 0.00 0.29 -0.04 0.00 0.00 0.00 -0.45 11 8 -0.32 -0.01 0.00 -0.17 0.23 0.00 0.00 0.00 -0.08 12 1 0.08 0.15 0.00 -0.09 -0.56 0.00 0.00 0.00 -0.23 13 1 0.17 -0.22 0.00 -0.22 -0.07 0.01 -0.12 0.37 -0.15 14 1 0.17 -0.22 0.00 -0.22 -0.07 -0.01 0.12 -0.37 -0.15 10 11 12 A A A Frequencies -- 624.8095 630.3269 745.3319 Red. masses -- 3.7249 3.0805 1.1931 Frc consts -- 0.8568 0.7211 0.3905 IR Inten -- 28.3075 18.1020 37.4606 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 2 6 -0.15 -0.01 0.00 0.00 0.00 0.21 0.00 0.00 -0.05 3 6 -0.02 0.14 0.00 0.00 0.00 -0.21 0.00 0.00 0.09 4 6 0.14 0.04 0.00 0.00 0.00 0.27 0.00 0.00 0.05 5 6 0.28 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.01 6 1 0.37 -0.31 -0.01 -0.34 0.21 -0.13 -0.06 0.03 -0.02 7 1 0.36 -0.30 0.01 0.35 -0.21 -0.13 0.06 -0.03 -0.02 8 1 0.04 -0.12 0.00 0.00 0.00 -0.22 0.00 0.00 -0.01 9 8 -0.17 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.03 10 1 -0.04 0.13 0.00 0.00 0.00 -0.16 0.00 0.00 -0.98 11 8 -0.10 -0.12 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 12 1 0.06 0.44 0.00 0.00 0.01 -0.23 0.00 0.00 0.02 13 1 0.20 -0.07 -0.02 -0.13 0.36 -0.12 0.01 -0.06 0.01 14 1 0.20 -0.06 0.02 0.13 -0.37 -0.12 -0.01 0.06 0.01 13 14 15 A A A Frequencies -- 849.2177 987.0565 1025.6855 Red. masses -- 3.8476 3.4080 1.8066 Frc consts -- 1.6349 1.9563 1.1198 IR Inten -- 2.0418 68.7283 89.5280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.33 0.00 -0.07 0.01 0.00 0.11 0.06 0.00 2 6 0.01 -0.15 0.00 0.00 -0.03 0.00 0.03 -0.07 0.00 3 6 0.11 -0.28 0.00 0.17 0.14 0.00 0.03 0.16 0.00 4 6 0.01 0.05 0.00 0.24 -0.08 0.00 0.02 0.00 0.00 5 6 -0.01 0.02 0.00 -0.15 0.17 0.00 -0.05 -0.08 0.00 6 1 0.05 -0.11 -0.01 -0.08 -0.08 -0.04 -0.17 0.23 0.03 7 1 0.05 -0.11 0.01 -0.08 -0.08 0.04 -0.17 0.23 -0.03 8 1 -0.22 0.04 0.00 -0.70 0.24 0.00 0.40 -0.12 0.00 9 8 0.04 0.07 0.00 -0.04 -0.17 0.00 -0.04 -0.05 0.00 10 1 0.33 -0.26 0.00 0.15 0.13 0.00 0.30 0.20 0.00 11 8 -0.09 -0.10 0.00 -0.07 -0.01 0.00 -0.07 -0.05 0.00 12 1 -0.06 0.20 0.00 -0.02 0.35 0.00 0.04 -0.44 0.00 13 1 -0.18 0.44 0.02 0.12 -0.09 -0.03 -0.23 0.27 0.05 14 1 -0.18 0.44 -0.02 0.12 -0.09 0.03 -0.23 0.27 -0.05 16 17 18 A A A Frequencies -- 1043.6261 1053.6734 1069.2490 Red. masses -- 1.4900 1.6624 1.6987 Frc consts -- 0.9561 1.0874 1.1442 IR Inten -- 99.4901 16.9767 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.10 2 6 0.00 -0.02 0.00 0.00 0.00 -0.13 0.00 0.00 0.13 3 6 0.11 -0.02 0.00 0.00 0.00 0.04 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.13 5 6 -0.05 -0.10 0.00 0.00 0.00 0.10 0.00 0.00 0.12 6 1 -0.17 0.24 0.04 -0.40 0.14 -0.11 -0.45 0.16 -0.13 7 1 -0.17 0.24 -0.04 0.40 -0.14 -0.11 0.45 -0.16 -0.13 8 1 0.48 -0.15 0.00 0.00 0.00 -0.20 0.00 0.00 -0.22 9 8 -0.02 0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.02 10 1 0.31 0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 11 8 0.01 0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 12 1 -0.05 0.52 0.00 0.00 0.00 -0.22 0.00 0.00 0.19 13 1 0.21 -0.18 -0.06 -0.07 0.47 -0.12 0.06 -0.41 0.10 14 1 0.21 -0.18 0.06 0.07 -0.47 -0.12 -0.06 0.41 0.10 19 20 21 A A A Frequencies -- 1229.1083 1350.9611 1429.2418 Red. masses -- 1.8327 2.1171 1.2532 Frc consts -- 1.6313 2.2766 1.5083 IR Inten -- 50.3921 193.9756 4.6735 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.04 0.02 0.00 0.00 -0.01 0.00 2 6 -0.02 0.05 0.00 -0.18 0.22 0.00 0.00 0.01 0.00 3 6 0.02 -0.06 0.00 0.05 -0.09 0.00 0.03 0.01 0.00 4 6 0.20 -0.04 0.00 0.05 -0.05 0.00 0.01 0.00 0.00 5 6 -0.07 -0.05 0.00 -0.03 0.01 0.00 -0.13 0.06 0.00 6 1 -0.18 0.24 0.03 0.00 -0.01 0.01 0.44 -0.27 0.24 7 1 -0.18 0.24 -0.03 0.00 -0.01 -0.01 0.44 -0.27 -0.24 8 1 0.10 -0.05 0.00 0.01 0.01 0.00 0.55 -0.02 0.00 9 8 -0.02 0.11 0.00 0.00 0.03 0.00 0.00 0.00 0.00 10 1 -0.83 -0.19 0.00 0.66 -0.02 0.00 -0.12 -0.01 0.00 11 8 -0.03 -0.03 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 12 1 0.01 -0.12 0.00 -0.02 -0.53 0.00 0.01 0.03 0.00 13 1 -0.03 0.01 0.02 0.03 -0.26 0.14 -0.02 0.03 -0.01 14 1 -0.03 0.01 -0.02 0.03 -0.26 -0.14 -0.02 0.03 0.01 22 23 24 A A A Frequencies -- 1433.7075 1497.9775 1519.7936 Red. masses -- 1.4633 1.1395 2.3235 Frc consts -- 1.7721 1.5065 3.1619 IR Inten -- 37.4641 14.4237 300.5382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.00 0.06 0.01 0.00 0.04 -0.03 0.00 2 6 0.06 -0.08 0.00 -0.03 -0.04 0.00 -0.01 0.12 0.00 3 6 0.01 0.04 0.00 -0.03 -0.01 0.00 0.25 0.02 0.00 4 6 -0.04 0.02 0.00 0.03 0.01 0.00 -0.16 0.03 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.03 0.00 6 1 0.03 -0.02 0.01 0.03 0.04 0.04 -0.26 -0.29 -0.30 7 1 0.03 -0.02 -0.01 0.03 0.04 -0.04 -0.26 -0.28 0.30 8 1 0.03 0.00 0.00 -0.02 0.00 0.00 0.22 -0.01 0.00 9 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 10 1 -0.27 0.01 0.00 0.05 0.00 0.00 -0.46 -0.06 0.00 11 8 -0.01 0.01 0.00 0.04 0.03 0.00 -0.07 -0.06 0.00 12 1 -0.11 -0.46 0.00 0.08 0.39 0.00 0.06 0.15 0.00 13 1 0.21 -0.49 0.22 -0.45 -0.25 0.38 -0.20 -0.04 0.12 14 1 0.21 -0.49 -0.22 -0.45 -0.25 -0.38 -0.20 -0.04 -0.12 25 26 27 A A A Frequencies -- 1523.0593 1530.3779 1537.7347 Red. masses -- 1.0530 1.0507 1.4089 Frc consts -- 1.4392 1.4499 1.9629 IR Inten -- 3.0845 6.5879 98.2938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 0.08 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.07 0.00 6 1 0.00 -0.01 0.00 -0.09 0.47 0.06 0.32 0.40 0.35 7 1 0.00 0.01 0.00 0.10 -0.46 0.06 0.31 0.41 -0.35 8 1 0.00 0.00 -0.02 0.00 0.00 0.73 -0.41 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.15 -0.03 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 12 1 0.00 0.00 0.75 0.00 0.00 0.02 0.01 0.02 0.00 13 1 -0.42 0.19 0.06 -0.01 0.01 0.00 -0.02 0.00 0.01 14 1 0.42 -0.19 0.06 0.01 -0.01 0.00 -0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1631.8755 1678.5633 3094.6625 Red. masses -- 6.8616 6.5664 1.0353 Frc consts -- 10.7659 10.9007 5.8418 IR Inten -- 1877.3153 142.3074 32.7337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.33 0.24 0.00 -0.38 -0.17 0.00 0.00 0.00 0.00 3 6 -0.25 -0.14 0.00 0.07 -0.08 0.00 0.00 0.00 0.00 4 6 0.17 0.40 0.00 0.09 0.41 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.05 -0.02 0.00 6 1 -0.19 -0.11 -0.14 -0.15 -0.05 -0.10 -0.30 -0.17 0.49 7 1 -0.19 -0.10 0.14 -0.15 -0.05 0.10 -0.30 -0.17 -0.49 8 1 0.37 -0.04 0.00 0.26 -0.04 0.00 0.06 0.52 0.00 9 8 -0.02 -0.19 0.00 -0.01 -0.23 0.00 0.00 0.00 0.00 10 1 0.28 -0.07 0.00 -0.35 -0.17 0.00 0.00 -0.02 0.00 11 8 -0.14 -0.13 0.00 0.19 0.13 0.00 0.00 0.00 0.00 12 1 0.01 0.21 0.00 -0.03 -0.33 0.00 0.00 0.00 0.00 13 1 0.02 -0.20 0.07 0.13 0.17 -0.14 0.00 0.00 0.00 14 1 0.02 -0.20 -0.07 0.13 0.17 0.14 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3107.6402 3176.0644 3194.5021 Red. masses -- 1.0346 1.1013 1.1035 Frc consts -- 5.8870 6.5453 6.6345 IR Inten -- 21.1063 32.7294 26.9048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.09 -0.04 -0.08 0.00 6 1 0.00 0.00 0.00 0.37 0.21 -0.56 0.18 0.09 -0.29 7 1 0.00 0.00 0.00 -0.37 -0.21 -0.56 0.18 0.09 0.30 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.08 0.82 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.22 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.64 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.22 -0.23 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.22 -0.23 0.44 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3201.2122 3209.2011 3218.0917 Red. masses -- 1.1003 1.1055 1.0894 Frc consts -- 6.6433 6.7079 6.6470 IR Inten -- 17.5130 34.6493 47.9942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.09 0.03 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.20 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.07 0.00 -0.13 0.96 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 -0.75 0.09 0.00 0.06 -0.01 0.00 13 1 -0.29 -0.32 -0.55 -0.17 -0.20 -0.38 0.01 0.01 0.02 14 1 0.29 0.32 -0.56 -0.17 -0.20 0.37 0.01 0.01 -0.02 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 99.04460 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 335.775974 1053.618007 1367.284022 X 0.997492 -0.070778 -0.000007 Y 0.070778 0.997492 -0.000006 Z 0.000007 0.000005 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25795 0.08221 0.06335 Rotational constants (GHZ): 5.37484 1.71290 1.31995 Zero-point vibrational energy 294176.5 (Joules/Mol) 70.30986 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.72 133.43 216.85 233.16 308.90 (Kelvin) 524.41 583.37 780.91 823.25 898.96 906.90 1072.37 1221.83 1420.15 1475.73 1501.54 1516.00 1538.41 1768.41 1943.73 2056.36 2062.78 2155.25 2186.64 2191.34 2201.87 2212.45 2347.90 2415.08 4452.52 4471.20 4569.64 4596.17 4605.82 4617.32 4630.11 Zero-point correction= 0.112046 (Hartree/Particle) Thermal correction to Energy= 0.119892 Thermal correction to Enthalpy= 0.120836 Thermal correction to Gibbs Free Energy= 0.079575 Sum of electronic and zero-point Energies= -344.121936 Sum of electronic and thermal Energies= -344.114090 Sum of electronic and thermal Enthalpies= -344.113146 Sum of electronic and thermal Free Energies= -344.154407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.233 26.641 86.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.689 Rotational 0.889 2.981 27.672 Vibrational 73.456 20.679 19.480 Vibration 1 0.601 1.960 3.781 Vibration 2 0.602 1.954 3.601 Vibration 3 0.618 1.902 2.663 Vibration 4 0.622 1.889 2.526 Vibration 5 0.645 1.819 2.003 Vibration 6 0.738 1.545 1.103 Vibration 7 0.770 1.458 0.943 Vibration 8 0.898 1.156 0.559 Vibration 9 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.250087D-36 -36.601909 -84.279011 Total V=0 0.862014D+15 14.935515 34.390293 Vib (Bot) 0.259267D-49 -49.586253 -114.176567 Vib (Bot) 1 0.243251D+01 0.386055 0.888924 Vib (Bot) 2 0.221590D+01 0.345551 0.795660 Vib (Bot) 3 0.134508D+01 0.128747 0.296451 Vib (Bot) 4 0.124670D+01 0.095762 0.220501 Vib (Bot) 5 0.923354D+00 -0.034632 -0.079743 Vib (Bot) 6 0.501374D+00 -0.299838 -0.690403 Vib (Bot) 7 0.437821D+00 -0.358704 -0.825946 Vib (Bot) 8 0.291141D+00 -0.535897 -1.233949 Vib (Bot) 9 0.268394D+00 -0.571228 -1.315301 Vib (V=0) 0.893657D+02 1.951171 4.492737 Vib (V=0) 1 0.298337D+01 0.474707 1.093052 Vib (V=0) 2 0.277161D+01 0.442733 1.019430 Vib (V=0) 3 0.193500D+01 0.286682 0.660109 Vib (V=0) 4 0.184323D+01 0.265579 0.611519 Vib (V=0) 5 0.155004D+01 0.190343 0.438280 Vib (V=0) 6 0.120808D+01 0.082095 0.189032 Vib (V=0) 7 0.116460D+01 0.066175 0.152374 Vib (V=0) 8 0.107859D+01 0.032855 0.075652 Vib (V=0) 9 0.106748D+01 0.028360 0.065302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387437D+08 7.588201 17.472480 Rotational 0.248967D+06 5.396142 12.425077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003776 -0.000009033 0.000001034 2 6 -0.000016314 -0.000011368 -0.000013628 3 6 0.000034691 -0.000003535 0.000001168 4 6 -0.000032922 0.000016287 0.000046023 5 6 -0.000013241 -0.000018269 -0.000007457 6 1 0.000007788 0.000005171 -0.000013602 7 1 0.000004190 0.000007435 -0.000013876 8 1 0.000003732 0.000003210 0.000005791 9 8 0.000019233 -0.000004579 -0.000022067 10 1 -0.000000261 -0.000003471 0.000000477 11 8 0.000008751 0.000009824 0.000007195 12 1 -0.000004306 0.000002177 0.000003877 13 1 -0.000003592 0.000001338 0.000000610 14 1 -0.000003971 0.000004813 0.000004454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046023 RMS 0.000013584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026978 RMS 0.000008492 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 --- 0.00059 0.00119 0.00813 0.01586 0.01977 Eigenvalues --- 0.03766 0.04087 0.05755 0.05926 0.06098 Eigenvalues --- 0.06323 0.11822 0.12557 0.12661 0.13545 Eigenvalues --- 0.13672 0.14019 0.14344 0.19231 0.20386 Eigenvalues --- 0.23512 0.25034 0.29298 0.31864 0.35055 Eigenvalues --- 0.35369 0.35564 0.35657 0.35837 0.35938 Eigenvalues --- 0.36761 0.37717 0.40681 0.52593 0.67409 Eigenvalues --- 0.70642 Angle between quadratic step and forces= 80.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064475 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87715 0.00000 0.00000 -0.00001 -0.00001 2.87714 R2 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R3 2.06500 0.00000 0.00000 0.00001 0.00001 2.06501 R4 2.06503 -0.00001 0.00000 -0.00002 -0.00002 2.06501 R5 2.68590 0.00002 0.00000 0.00006 0.00006 2.68595 R6 2.38830 -0.00001 0.00000 -0.00002 -0.00002 2.38828 R7 2.66747 -0.00002 0.00000 -0.00008 -0.00008 2.66739 R8 2.05598 0.00000 0.00000 0.00000 0.00000 2.05599 R9 2.89078 -0.00001 0.00000 -0.00005 -0.00005 2.89073 R10 2.39538 0.00002 0.00000 0.00006 0.00006 2.39544 R11 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R12 2.06969 0.00001 0.00000 0.00004 0.00004 2.06973 R13 2.06579 0.00001 0.00000 0.00002 0.00002 2.06581 A1 1.88898 0.00000 0.00000 0.00001 0.00001 1.88899 A2 1.94051 0.00000 0.00000 -0.00004 -0.00004 1.94046 A3 1.94043 0.00000 0.00000 0.00003 0.00003 1.94045 A4 1.92282 0.00000 0.00000 -0.00003 -0.00003 1.92279 A5 1.92273 0.00000 0.00000 0.00005 0.00005 1.92277 A6 1.84866 0.00000 0.00000 -0.00001 -0.00001 1.84865 A7 2.08819 0.00001 0.00000 0.00003 0.00003 2.08822 A8 2.05487 0.00000 0.00000 0.00002 0.00002 2.05489 A9 2.14012 -0.00001 0.00000 -0.00005 -0.00005 2.14007 A10 2.21332 0.00000 0.00000 0.00000 0.00000 2.21333 A11 2.01210 -0.00001 0.00000 -0.00004 -0.00004 2.01207 A12 2.05776 0.00000 0.00000 0.00003 0.00003 2.05779 A13 2.03438 0.00002 0.00000 0.00010 0.00010 2.03449 A14 2.22099 0.00001 0.00000 0.00003 0.00003 2.22102 A15 2.02781 -0.00003 0.00000 -0.00013 -0.00013 2.02768 A16 1.90606 0.00000 0.00000 -0.00005 -0.00005 1.90602 A17 1.90614 -0.00001 0.00000 -0.00012 -0.00012 1.90602 A18 1.98153 0.00001 0.00000 0.00013 0.00013 1.98165 A19 1.86726 0.00000 0.00000 -0.00008 -0.00008 1.86717 A20 1.89965 0.00000 0.00000 0.00013 0.00013 1.89978 A21 1.89980 0.00000 0.00000 -0.00002 -0.00002 1.89978 D1 -3.14133 0.00000 0.00000 -0.00019 -0.00019 -3.14152 D2 0.00039 0.00000 0.00000 -0.00031 -0.00031 0.00008 D3 -1.02722 0.00000 0.00000 -0.00025 -0.00025 -1.02747 D4 2.11450 0.00000 0.00000 -0.00037 -0.00037 2.11412 D5 1.02792 0.00000 0.00000 -0.00028 -0.00028 1.02765 D6 -2.11355 0.00000 0.00000 -0.00040 -0.00040 -2.11394 D7 -0.00047 0.00000 0.00000 0.00049 0.00049 0.00003 D8 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D9 3.14100 0.00001 0.00000 0.00062 0.00062 -3.14157 D10 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00001 D11 -3.14103 0.00000 0.00000 -0.00056 -0.00056 -3.14159 D12 0.00050 -0.00001 0.00000 -0.00050 -0.00050 0.00000 D13 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D14 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D15 2.12197 0.00001 0.00000 0.00151 0.00151 2.12348 D16 -2.12474 -0.00001 0.00000 0.00132 0.00132 -2.12342 D17 -0.00126 0.00000 0.00000 0.00129 0.00129 0.00003 D18 -1.01957 0.00001 0.00000 0.00146 0.00146 -1.01812 D19 1.01691 0.00000 0.00000 0.00126 0.00126 1.01817 D20 3.14039 0.00000 0.00000 0.00124 0.00124 -3.14156 Item Value Threshold Converged? 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 8 minutes 32.8 seconds. File lengths (MBytes): RWF= 1547 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:59:30 2019.