Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225148/Gau-2191049.inp" -scrdir="/scratch/webmo-1704971/225148/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2191050. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-Feb-2025 ****************************************** --------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) --------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C2H3O2(-1) acetate (acetonitrile) --------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.54 B2 1.275 B3 1.5 B4 1.09 B5 1.09 B6 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 D1 180. D2 0. D3 120. D4 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(1,7) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.275 estimate D2E/DX2 ! ! R6 R(2,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 120.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -120.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 8 0 1.104182 0.000000 2.177500 4 8 0 -1.299038 0.000000 2.290000 5 1 0 1.027662 0.000000 -0.363333 6 1 0 -0.513831 -0.889981 -0.363333 7 1 0 -0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.441460 1.275000 0.000000 4 O 2.632793 1.500000 2.405852 0.000000 5 H 1.090000 2.163046 2.541985 3.528982 0.000000 6 H 1.090000 2.163046 3.140998 2.906681 1.779963 7 H 1.090000 2.163046 3.140998 2.906681 1.779963 6 7 6 H 0.000000 7 H 1.779963 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577960 -1.293445 0.000000 2 6 0 -0.000000 0.133988 0.000000 3 8 0 0.784218 1.139287 0.000000 4 8 0 -1.485558 0.341638 0.000000 5 1 0 1.666862 -1.244539 0.000000 6 1 0 0.238047 -1.823060 0.889981 7 1 0 0.238047 -1.823060 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6716236 8.6242687 4.9178675 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.8623253315 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.577960 -1.293445 0.000000 2 C 2 1.9255 1.100 0.000000 0.133988 0.000000 3 O 3 1.7500 1.100 0.784218 1.139287 0.000000 4 O 4 1.7500 1.100 -1.485558 0.341638 0.000000 5 H 5 1.4430 1.100 1.666862 -1.244539 0.000000 6 H 6 1.4430 1.100 0.238047 -1.823060 0.889981 7 H 7 1.4430 1.100 0.238047 -1.823060 -0.889981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.79D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') 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") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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= 1968300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 721 99. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 718 147. Error on total polarization charges = 0.01911 SCF Done: E(RB3LYP) = -228.672200467 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0062 ********************************************************************** 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') 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") (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 -- -19.08088 -19.04798 -10.27121 -10.16370 -0.99154 Alpha occ. eigenvalues -- -0.85400 -0.71765 -0.50254 -0.42394 -0.42124 Alpha occ. eigenvalues -- -0.40821 -0.35632 -0.33860 -0.24298 -0.22883 Alpha occ. eigenvalues -- -0.21356 Alpha virt. eigenvalues -- 0.01130 0.01580 0.04383 0.05370 0.06079 Alpha virt. eigenvalues -- 0.07941 0.08450 0.09343 0.12738 0.14464 Alpha virt. eigenvalues -- 0.15684 0.19054 0.20261 0.22081 0.22312 Alpha virt. eigenvalues -- 0.23622 0.26837 0.27834 0.28894 0.30322 Alpha virt. eigenvalues -- 0.31655 0.33376 0.42858 0.43039 0.46287 Alpha virt. eigenvalues -- 0.50320 0.56009 0.58385 0.59828 0.63466 Alpha virt. eigenvalues -- 0.67350 0.68532 0.70166 0.76663 0.81302 Alpha virt. eigenvalues -- 0.85225 0.92728 1.03424 1.05898 1.06390 Alpha virt. eigenvalues -- 1.08980 1.09815 1.13666 1.14815 1.17765 Alpha virt. eigenvalues -- 1.19427 1.19721 1.29401 1.33514 1.39959 Alpha virt. eigenvalues -- 1.45311 1.56093 1.58680 1.61807 1.62340 Alpha virt. eigenvalues -- 1.67111 1.71441 1.72223 1.81767 1.89771 Alpha virt. eigenvalues -- 1.94987 2.04567 2.06262 2.19747 2.23858 Alpha virt. eigenvalues -- 2.29019 2.34044 2.37838 2.42898 2.51424 Alpha virt. eigenvalues -- 2.53367 2.65502 2.67059 2.81602 2.84225 Alpha virt. eigenvalues -- 3.07401 3.15444 3.24267 3.31781 3.34032 Alpha virt. eigenvalues -- 3.40480 3.44393 3.46690 3.47218 3.57300 Alpha virt. eigenvalues -- 3.73484 3.85086 4.21639 4.25261 4.28789 Alpha virt. eigenvalues -- 5.03530 5.09195 5.13007 5.17581 5.43515 Alpha virt. eigenvalues -- 5.87524 6.79311 6.83537 6.85567 6.86253 Alpha virt. eigenvalues -- 7.01186 7.04237 7.06142 7.23955 7.31279 Alpha virt. eigenvalues -- 7.33635 23.82840 23.99836 49.97640 49.98009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097871 0.150757 -0.061936 -0.082767 0.416476 0.399657 2 C 0.150757 4.797645 0.369601 0.350360 -0.041728 -0.032133 3 O -0.061936 0.369601 8.428639 -0.089808 -0.003659 0.002116 4 O -0.082767 0.350360 -0.089808 8.693307 0.006202 -0.003291 5 H 0.416476 -0.041728 -0.003659 0.006202 0.554796 -0.030161 6 H 0.399657 -0.032133 0.002116 -0.003291 -0.030161 0.552158 7 H 0.399657 -0.032133 0.002116 -0.003291 -0.030161 -0.024159 7 1 C 0.399657 2 C -0.032133 3 O 0.002116 4 O -0.003291 5 H -0.030161 6 H -0.024159 7 H 0.552158 Mulliken charges: 1 1 C -0.319714 2 C 0.437630 3 O -0.647069 4 O -0.870710 5 H 0.128236 6 H 0.135814 7 H 0.135814 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080149 2 C 0.437630 3 O -0.647069 4 O -0.870710 Electronic spatial extent (au): = 280.4939 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1960 Y= -5.3393 Z= -0.0000 Tot= 6.7908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2683 YY= -31.0793 ZZ= -25.9091 XY= -1.0252 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5161 YY= 0.6729 ZZ= 5.8432 XY= -1.0252 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.2686 YYY= -7.5062 ZZZ= -0.0000 XYY= -0.3179 XXY= -5.6292 XXZ= -0.0000 XZZ= 1.6611 YZZ= -1.2790 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.8336 YYYY= -188.0983 ZZZZ= -35.6307 XXXY= 12.3648 XXXZ= 0.0000 YYYX= 11.8148 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -64.6816 XXZZ= -37.2126 YYZZ= -33.6813 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 4.7173 N-N= 1.058623253315D+02 E-N=-7.565642659418D+02 KE= 2.272658337726D+02 Symmetry A' KE= 2.173930282551D+02 Symmetry A" KE= 9.872805517556D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002986480 -0.000000000 0.018756566 2 6 -0.043922974 0.000000000 0.083415695 3 8 -0.045117239 0.000000000 -0.031217723 4 8 0.096848079 -0.000000000 -0.068889662 5 1 -0.000710630 0.000000000 0.000607589 6 1 -0.002055378 0.000801702 -0.001336233 7 1 -0.002055378 -0.000801702 -0.001336233 ------------------------------------------------------------------- Cartesian Forces: Max 0.096848079 RMS 0.035454707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118283841 RMS 0.029125215 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.28519 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-4.45256194D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.05757333 RMS(Int)= 0.01850942 Iteration 2 RMS(Cart)= 0.01648004 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 ClnCor: largest displacement from symmetrization is 1.00D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01670 0.00000 -0.04441 -0.04441 2.86577 R2 2.05980 -0.00084 0.00000 -0.00188 -0.00188 2.05792 R3 2.05980 0.00074 0.00000 0.00166 0.00166 2.06146 R4 2.05980 0.00074 0.00000 0.00166 0.00166 2.06146 R5 2.40940 -0.05471 0.00000 -0.06066 -0.06066 2.34874 R6 2.83459 -0.11828 0.00000 -0.28162 -0.28162 2.55297 A1 1.91063 -0.00050 0.00000 -0.00033 -0.00034 1.91029 A2 1.91063 0.00126 0.00000 0.00449 0.00449 1.91512 A3 1.91063 0.00126 0.00000 0.00449 0.00449 1.91512 A4 1.91063 0.00032 0.00000 0.00318 0.00317 1.91381 A5 1.91063 0.00032 0.00000 0.00318 0.00317 1.91381 A6 1.91063 -0.00266 0.00000 -0.01501 -0.01500 1.89563 A7 2.09440 0.00363 0.00000 0.01082 0.01082 2.10522 A8 2.09440 -0.01787 0.00000 -0.05319 -0.05319 2.04121 A9 2.09440 0.01423 0.00000 0.04237 0.04237 2.13676 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.09440 0.00086 0.00000 0.00644 0.00645 2.10084 D4 -1.04720 0.00086 0.00000 0.00644 0.00645 -1.04075 D5 -2.09440 -0.00086 0.00000 -0.00644 -0.00645 -2.10084 D6 1.04720 -0.00086 0.00000 -0.00644 -0.00645 1.04075 Item Value Threshold Converged? Maximum Force 0.118284 0.000450 NO RMS Force 0.029125 0.000300 NO Maximum Displacement 0.233231 0.001800 NO RMS Displacement 0.071349 0.001200 NO Predicted change in Energy=-2.393268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010421 0.000000 0.031577 2 6 0 -0.002614 0.000000 1.548059 3 8 0 1.070228 0.000000 2.175605 4 8 0 -1.203679 0.000000 2.166580 5 1 0 1.014545 0.000000 -0.336356 6 1 0 -0.531457 -0.885949 -0.333982 7 1 0 -0.531457 0.885949 -0.333982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516502 0.000000 3 O 2.400970 1.242901 0.000000 4 O 2.445833 1.350972 2.273925 0.000000 5 H 1.089004 2.141409 2.512578 3.344429 0.000000 6 H 1.090879 2.146313 3.106175 2.736713 1.781862 7 H 1.090879 2.146313 3.106175 2.736713 1.781862 6 7 6 H 0.000000 7 H 1.771898 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336427 -1.320430 0.000000 2 6 0 -0.000000 0.158283 -0.000000 3 8 0 0.902504 1.012854 0.000000 4 8 0 -1.310068 0.488203 -0.000000 5 1 0 1.418139 -1.446246 0.000000 6 1 0 -0.088093 -1.794661 0.885949 7 1 0 -0.088093 -1.794661 -0.885949 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3699776 9.6829067 5.4064380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.4993453489 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.336427 -1.320430 0.000000 2 C 2 1.9255 1.100 0.000000 0.158283 -0.000000 3 O 3 1.7500 1.100 0.902504 1.012854 0.000000 4 O 4 1.7500 1.100 -1.310068 0.488203 -0.000000 5 H 5 1.4430 1.100 1.418139 -1.446246 0.000000 6 H 6 1.4430 1.100 -0.088093 -1.794661 0.885949 7 H 7 1.4430 1.100 -0.088093 -1.794661 -0.885949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.64D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225148/Gau-2191050.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997375 -0.000000 0.000000 0.072403 Ang= 8.30 deg. Initial guess orbital symmetries: Occupied (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") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 symmetry-blocked form, NReq=48407949. 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= 1886547. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 719 196. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 740 18. Error on total polarization charges = 0.01869 SCF Done: E(RB3LYP) = -228.702670412 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002917072 0.000000000 0.002126221 2 6 -0.061336939 0.000000000 0.043850521 3 8 0.007486269 0.000000000 -0.004466916 4 8 0.052982646 0.000000000 -0.035999123 5 1 -0.000172697 -0.000000000 -0.002977155 6 1 -0.000938175 0.000419767 -0.001266774 7 1 -0.000938175 -0.000419767 -0.001266774 ------------------------------------------------------------------- Cartesian Forces: Max 0.061336939 RMS 0.021703005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063575600 RMS 0.014378438 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.05D-02 DEPred=-2.39D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0082D-01 Trust test= 1.27D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.07199 0.07201 0.15432 Eigenvalues --- 0.16000 0.16014 0.18181 0.25236 0.25960 Eigenvalues --- 0.30099 0.34812 0.34813 0.34831 0.85175 RFO step: Lambda=-4.35506650D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.47566. Iteration 1 RMS(Cart)= 0.03746259 RMS(Int)= 0.00223919 Iteration 2 RMS(Cart)= 0.00207536 RMS(Int)= 0.00008072 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00008066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008066 ClnCor: largest displacement from symmetrization is 2.00D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86577 0.00338 -0.02112 0.05267 0.03155 2.89733 R2 2.05792 0.00085 -0.00090 0.00492 0.00403 2.06195 R3 2.06146 0.00053 0.00079 0.00100 0.00179 2.06325 R4 2.06146 0.00053 0.00079 0.00100 0.00179 2.06325 R5 2.34874 0.00420 -0.02885 0.04159 0.01274 2.36148 R6 2.55297 -0.06358 -0.13396 -0.07356 -0.20751 2.34546 A1 1.91029 0.00414 -0.00016 0.03977 0.03943 1.94972 A2 1.91512 0.00057 0.00213 -0.00098 0.00105 1.91617 A3 1.91512 0.00057 0.00213 -0.00098 0.00105 1.91617 A4 1.91381 -0.00169 0.00151 -0.01636 -0.01503 1.89878 A5 1.91381 -0.00169 0.00151 -0.01636 -0.01503 1.89878 A6 1.89563 -0.00197 -0.00714 -0.00561 -0.01276 1.88287 A7 2.10522 -0.00531 0.00515 -0.04000 -0.03485 2.07036 A8 2.04121 -0.00726 -0.02530 0.00348 -0.02182 2.01938 A9 2.13676 0.01257 0.02015 0.03652 0.05667 2.19344 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10084 0.00086 0.00307 0.00404 0.00717 2.10801 D4 -1.04075 0.00086 0.00307 0.00404 0.00717 -1.03358 D5 -2.10084 -0.00086 -0.00307 -0.00404 -0.00717 -2.10801 D6 1.04075 -0.00086 -0.00307 -0.00404 -0.00717 1.03358 Item Value Threshold Converged? Maximum Force 0.063576 0.000450 NO RMS Force 0.014378 0.000300 NO Maximum Displacement 0.112027 0.001800 NO RMS Displacement 0.038463 0.001200 NO Predicted change in Energy=-1.023491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013237 0.000000 0.046378 2 6 0 -0.027594 -0.000000 1.579510 3 8 0 1.063675 -0.000000 2.188392 4 8 0 -1.150947 0.000000 2.107298 5 1 0 1.004232 -0.000000 -0.347744 6 1 0 -0.535493 -0.882636 -0.328167 7 1 0 -0.535493 0.882636 -0.328167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533199 0.000000 3 O 2.397491 1.249642 0.000000 4 O 2.354097 1.241162 2.216106 0.000000 5 H 1.091136 2.186086 2.536832 3.266807 0.000000 6 H 1.091824 2.162461 3.109574 2.662577 1.774876 7 H 1.091824 2.162461 3.109574 2.662577 1.774876 6 7 6 H 0.000000 7 H 1.765271 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054844 -1.343505 0.000000 2 6 0 -0.000000 0.188712 -0.000000 3 8 0 1.074807 0.826204 0.000000 4 8 0 -1.136901 0.686647 -0.000000 5 1 0 1.082368 -1.710617 0.000000 6 1 0 -0.457338 -1.731713 0.882636 7 1 0 -0.457338 -1.731713 -0.882636 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9419076 9.9668776 5.6225021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.7618551409 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.054844 -1.343505 0.000000 2 C 2 1.9255 1.100 -0.000000 0.188712 -0.000000 3 O 3 1.7500 1.100 1.074807 0.826204 0.000000 4 O 4 1.7500 1.100 -1.136901 0.686647 -0.000000 5 H 5 1.4430 1.100 1.082368 -1.710617 0.000000 6 H 6 1.4430 1.100 -0.457338 -1.731713 0.882636 7 H 7 1.4430 1.100 -0.457338 -1.731713 -0.882636 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.77D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225148/Gau-2191050.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.995212 -0.000000 0.000000 0.097739 Ang= 11.22 deg. Initial guess orbital symmetries: Occupied (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") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 symmetry-blocked form, NReq=48407949. 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= 1958592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 1.25D-15 for 753 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 644 611. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -228.708704037 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005809939 0.000000000 -0.003066744 2 6 0.005832718 0.000000000 -0.012138011 3 8 0.016088575 0.000000000 0.004835853 4 8 -0.025421798 -0.000000000 0.011648519 5 1 -0.000204384 0.000000000 -0.000656663 6 1 -0.001052524 0.000055607 -0.000311477 7 1 -0.001052524 -0.000055607 -0.000311477 ------------------------------------------------------------------- Cartesian Forces: Max 0.025421798 RMS 0.007842450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027968119 RMS 0.007302139 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.03D-03 DEPred=-1.02D-02 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8094D-01 Trust test= 5.90D-01 RLast= 2.27D-01 DXMaxT set to 6.81D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06901 0.07179 0.15942 Eigenvalues --- 0.16000 0.16006 0.23631 0.25196 0.28592 Eigenvalues --- 0.34793 0.34813 0.34820 0.45572 0.91604 RFO step: Lambda=-6.99921376D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.19560. Iteration 1 RMS(Cart)= 0.01258104 RMS(Int)= 0.00005354 Iteration 2 RMS(Cart)= 0.00006233 RMS(Int)= 0.00001218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001218 ClnCor: largest displacement from symmetrization is 1.90D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 0.00438 -0.00617 0.01317 0.00700 2.90433 R2 2.06195 0.00005 -0.00079 0.00064 -0.00015 2.06180 R3 2.06325 0.00056 -0.00035 0.00172 0.00137 2.06462 R4 2.06325 0.00056 -0.00035 0.00172 0.00137 2.06462 R5 2.36148 0.01640 -0.00249 0.01447 0.01197 2.37345 R6 2.34546 0.02797 0.04059 0.00183 0.04242 2.38788 A1 1.94972 0.00130 -0.00771 0.01984 0.01213 1.96185 A2 1.91617 -0.00019 -0.00021 -0.00182 -0.00204 1.91413 A3 1.91617 -0.00019 -0.00021 -0.00182 -0.00204 1.91413 A4 1.89878 -0.00009 0.00294 -0.00032 0.00263 1.90140 A5 1.89878 -0.00009 0.00294 -0.00032 0.00263 1.90140 A6 1.88287 -0.00080 0.00250 -0.01682 -0.01437 1.86851 A7 2.07036 -0.00545 0.00682 -0.02263 -0.01581 2.05455 A8 2.01938 0.00240 0.00427 -0.00297 0.00130 2.02069 A9 2.19344 0.00306 -0.01109 0.02559 0.01451 2.20795 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10801 0.00061 -0.00140 0.01138 0.00996 2.11797 D4 -1.03358 0.00061 -0.00140 0.01138 0.00996 -1.02362 D5 -2.10801 -0.00061 0.00140 -0.01138 -0.00996 -2.11797 D6 1.03358 -0.00061 0.00140 -0.01138 -0.00996 1.02362 Item Value Threshold Converged? Maximum Force 0.027968 0.000450 NO RMS Force 0.007302 0.000300 NO Maximum Displacement 0.042505 0.001800 NO RMS Displacement 0.012581 0.001200 NO Predicted change in Energy=-8.733410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005936 0.000000 0.046612 2 6 0 -0.027847 -0.000000 1.583358 3 8 0 1.075571 -0.000000 2.183316 4 8 0 -1.173439 0.000000 2.116582 5 1 0 1.008580 -0.000000 -0.354837 6 1 0 -0.535893 -0.878579 -0.328765 7 1 0 -0.535893 0.878579 -0.328765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536903 0.000000 3 O 2.394820 1.255978 0.000000 4 O 2.376519 1.263609 2.250000 0.000000 5 H 1.091056 2.197904 2.539037 3.296834 0.000000 6 H 1.092549 2.164769 3.111152 2.675460 1.777070 7 H 1.092549 2.164769 3.111152 2.675460 1.777070 6 7 6 H 0.000000 7 H 1.757159 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070073 -1.344324 0.000000 2 6 0 -0.000000 0.190980 -0.000000 3 8 0 1.084069 0.825232 -0.000000 4 8 0 -1.161744 0.688031 -0.000000 5 1 0 1.096674 -1.713774 0.000000 6 1 0 -0.447857 -1.736129 0.878579 7 1 0 -0.447857 -1.736129 -0.878579 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5874396 9.9614167 5.5392341 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.9017299096 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.070073 -1.344324 0.000000 2 C 2 1.9255 1.100 0.000000 0.190980 0.000000 3 O 3 1.7500 1.100 1.084069 0.825232 -0.000000 4 O 4 1.7500 1.100 -1.161744 0.688031 0.000000 5 H 5 1.4430 1.100 1.096674 -1.713774 -0.000000 6 H 6 1.4430 1.100 -0.447857 -1.736129 0.878579 7 H 7 1.4430 1.100 -0.447857 -1.736129 -0.878579 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.81D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225148/Gau-2191050.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002313 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (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") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 symmetry-blocked form, NReq=48407949. 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= 1968300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 699 153. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 649 475. Error on total polarization charges = 0.01870 SCF Done: E(RB3LYP) = -228.709449476 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961171 -0.000000000 -0.001320721 2 6 -0.005038197 0.000000000 -0.003198176 3 8 0.002493264 0.000000000 0.003029154 4 8 0.002319884 0.000000000 0.001123606 5 1 -0.000184585 0.000000000 0.000590851 6 1 -0.000275769 -0.000227736 -0.000112357 7 1 -0.000275769 0.000227736 -0.000112357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005038197 RMS 0.001704066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003642519 RMS 0.001198464 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.45D-04 DEPred=-8.73D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 1.1452D+00 1.7052D-01 Trust test= 8.54D-01 RLast= 5.68D-02 DXMaxT set to 6.81D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06788 0.06990 0.15674 Eigenvalues --- 0.15996 0.16000 0.22451 0.25665 0.28804 Eigenvalues --- 0.34749 0.34805 0.34813 0.58299 0.81278 RFO step: Lambda=-7.10316786D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04668. Iteration 1 RMS(Cart)= 0.00433856 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 4.86D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90433 0.00096 -0.00033 0.00358 0.00326 2.90758 R2 2.06180 -0.00039 0.00001 -0.00110 -0.00109 2.06070 R3 2.06462 0.00036 -0.00006 0.00111 0.00105 2.06567 R4 2.06462 0.00036 -0.00006 0.00111 0.00105 2.06567 R5 2.37345 0.00364 -0.00056 0.00554 0.00498 2.37843 R6 2.38788 -0.00163 -0.00198 -0.00065 -0.00263 2.38524 A1 1.96185 -0.00067 -0.00057 -0.00332 -0.00388 1.95797 A2 1.91413 0.00009 0.00010 0.00047 0.00056 1.91469 A3 1.91413 0.00009 0.00010 0.00047 0.00056 1.91469 A4 1.90140 0.00029 -0.00012 0.00186 0.00174 1.90314 A5 1.90140 0.00029 -0.00012 0.00186 0.00174 1.90314 A6 1.86851 -0.00006 0.00067 -0.00123 -0.00056 1.86795 A7 2.05455 0.00071 0.00074 0.00126 0.00200 2.05655 A8 2.02069 0.00204 -0.00006 0.00777 0.00771 2.02839 A9 2.20795 -0.00275 -0.00068 -0.00902 -0.00970 2.19824 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.11797 -0.00002 -0.00047 0.00047 0.00001 2.11798 D4 -1.02362 -0.00002 -0.00047 0.00047 0.00001 -1.02361 D5 -2.11797 0.00002 0.00047 -0.00047 -0.00001 -2.11798 D6 1.02362 0.00002 0.00047 -0.00047 -0.00001 1.02361 Item Value Threshold Converged? Maximum Force 0.003643 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.011999 0.001800 NO RMS Displacement 0.004337 0.001200 NO Predicted change in Energy=-3.701909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006489 0.000000 0.043846 2 6 0 -0.029512 -0.000000 1.582300 3 8 0 1.074592 -0.000000 2.186503 4 8 0 -1.170084 0.000000 2.122931 5 1 0 1.009319 -0.000000 -0.352734 6 1 0 -0.536341 -0.878843 -0.332673 7 1 0 -0.536341 0.878843 -0.332673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538627 0.000000 3 O 2.399940 1.258612 0.000000 4 O 2.382551 1.262216 2.245577 0.000000 5 H 1.090477 2.196253 2.540075 3.298290 0.000000 6 H 1.093104 2.167110 3.116684 2.684025 1.778154 7 H 1.093104 2.167110 3.116684 2.684025 1.778154 6 7 6 H 0.000000 7 H 1.757687 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056863 -1.349238 -0.000000 2 6 0 -0.000000 0.188337 0.000000 3 8 0 1.090544 0.816683 -0.000000 4 8 0 -1.152190 0.703745 0.000000 5 1 0 1.081149 -1.723375 -0.000000 6 1 0 -0.464578 -1.737323 0.878843 7 1 0 -0.464578 -1.737323 -0.878843 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6278090 9.9002512 5.5295279 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.8275510803 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.056863 -1.349238 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.188337 0.000000 3 O 3 1.7500 1.100 1.090544 0.816683 -0.000000 4 O 4 1.7500 1.100 -1.152190 0.703745 0.000000 5 H 5 1.4430 1.100 1.081149 -1.723375 -0.000000 6 H 6 1.4430 1.100 -0.464578 -1.737323 0.878843 7 H 7 1.4430 1.100 -0.464578 -1.737323 -0.878843 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.82D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225148/Gau-2191050.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.000000 -0.000000 0.005067 Ang= 0.58 deg. Initial guess orbital symmetries: Occupied (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") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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= 1968300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 615 363. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 670 542. Error on total polarization charges = 0.01869 SCF Done: E(RB3LYP) = -228.709491449 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251263 -0.000000000 -0.000024888 2 6 -0.002047152 0.000000000 -0.000726140 3 8 0.001439565 -0.000000000 0.000473144 4 8 0.000497314 0.000000000 -0.000169296 5 1 -0.000093695 0.000000000 0.000272842 6 1 -0.000023648 0.000012014 0.000087169 7 1 -0.000023648 -0.000012014 0.000087169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047152 RMS 0.000595774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483097 RMS 0.000386798 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.20D-05 DEPred=-3.70D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.1452D+00 4.5026D-02 Trust test= 1.13D+00 RLast= 1.50D-02 DXMaxT set to 6.81D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.06812 0.06921 0.14767 Eigenvalues --- 0.16000 0.16015 0.21022 0.24651 0.33739 Eigenvalues --- 0.34570 0.34813 0.35826 0.49986 0.76464 RFO step: Lambda=-7.77292220D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.12837. Iteration 1 RMS(Cart)= 0.00167697 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 3.23D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90758 -0.00042 0.00042 -0.00141 -0.00099 2.90659 R2 2.06070 -0.00018 -0.00014 -0.00057 -0.00071 2.06000 R3 2.06567 -0.00003 0.00013 -0.00007 0.00006 2.06573 R4 2.06567 -0.00003 0.00013 -0.00007 0.00006 2.06573 R5 2.37843 0.00148 0.00064 0.00248 0.00312 2.38155 R6 2.38524 -0.00051 -0.00034 -0.00140 -0.00173 2.38351 A1 1.95797 -0.00031 -0.00050 -0.00172 -0.00221 1.95576 A2 1.91469 -0.00004 0.00007 -0.00027 -0.00020 1.91450 A3 1.91469 -0.00004 0.00007 -0.00027 -0.00020 1.91450 A4 1.90314 0.00016 0.00022 0.00099 0.00122 1.90436 A5 1.90314 0.00016 0.00022 0.00099 0.00122 1.90436 A6 1.86795 0.00007 -0.00007 0.00037 0.00030 1.86825 A7 2.05655 -0.00045 0.00026 -0.00270 -0.00244 2.05411 A8 2.02839 0.00028 0.00099 0.00111 0.00210 2.03050 A9 2.19824 0.00017 -0.00125 0.00158 0.00034 2.19858 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.11798 -0.00002 0.00000 -0.00007 -0.00007 2.11791 D4 -1.02361 -0.00002 0.00000 -0.00007 -0.00007 -1.02368 D5 -2.11798 0.00002 -0.00000 0.00007 0.00007 -2.11791 D6 1.02361 0.00002 -0.00000 0.00007 0.00007 1.02368 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.005489 0.001800 NO RMS Displacement 0.001678 0.001200 NO Predicted change in Energy=-4.487520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006820 0.000000 0.043676 2 6 0 -0.030878 -0.000000 1.581590 3 8 0 1.075736 -0.000000 2.184636 4 8 0 -1.169851 0.000000 2.123451 5 1 0 1.009782 -0.000000 -0.349829 6 1 0 -0.536412 -0.878968 -0.333012 7 1 0 -0.536412 0.878968 -0.333012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538102 0.000000 3 O 2.399091 1.260261 0.000000 4 O 2.382878 1.261298 2.246420 0.000000 5 H 1.090104 2.193936 2.535323 3.296652 0.000000 6 H 1.093136 2.166529 3.116112 2.684779 1.778647 7 H 1.093136 2.166529 3.116112 2.684779 1.778647 6 7 6 H 0.000000 7 H 1.757935 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046461 -1.349353 -0.000000 2 6 0 0.000000 0.188047 0.000000 3 8 0 1.097711 0.807151 0.000000 4 8 0 -1.146746 0.713258 -0.000000 5 1 0 1.068687 -1.728006 0.000000 6 1 0 -0.477588 -1.733716 0.878968 7 1 0 -0.477588 -1.733716 -0.878968 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6185318 9.9073276 5.5296874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.8229434515 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.046461 -1.349353 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.188047 -0.000000 3 O 3 1.7500 1.100 1.097711 0.807151 0.000000 4 O 4 1.7500 1.100 -1.146746 0.713258 -0.000000 5 H 5 1.4430 1.100 1.068687 -1.728006 0.000000 6 H 6 1.4430 1.100 -0.477588 -1.733716 0.878968 7 H 7 1.4430 1.100 -0.477588 -1.733716 -0.878968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.81D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225148/Gau-2191050.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 -0.000000 0.000000 0.003981 Ang= 0.46 deg. Initial guess orbital symmetries: Occupied (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") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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= 1915203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 610 360. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 655 236. Error on total polarization charges = 0.01869 SCF Done: E(RB3LYP) = -228.709498024 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074916 0.000000000 0.000068282 2 6 0.000032371 0.000000000 -0.000284490 3 8 0.000069029 0.000000000 0.000094759 4 8 -0.000001474 0.000000000 0.000048648 5 1 -0.000054002 -0.000000000 0.000019462 6 1 0.000014496 0.000034948 0.000026669 7 1 0.000014496 -0.000034948 0.000026669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284490 RMS 0.000074307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142406 RMS 0.000050532 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.58D-06 DEPred=-4.49D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-03 DXNew= 1.1452D+00 1.7167D-02 Trust test= 1.47D+00 RLast= 5.72D-03 DXMaxT set to 6.81D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.06829 0.06923 0.14147 Eigenvalues --- 0.16000 0.16024 0.22969 0.24254 0.33692 Eigenvalues --- 0.34386 0.34813 0.35725 0.48076 0.75473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.11942313D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02794 -0.02794 Iteration 1 RMS(Cart)= 0.00020069 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90659 -0.00014 -0.00003 -0.00057 -0.00060 2.90599 R2 2.06000 -0.00005 -0.00002 -0.00015 -0.00017 2.05983 R3 2.06573 -0.00005 0.00000 -0.00015 -0.00015 2.06558 R4 2.06573 -0.00005 0.00000 -0.00015 -0.00015 2.06558 R5 2.38155 0.00010 0.00009 0.00010 0.00019 2.38174 R6 2.38351 0.00003 -0.00005 0.00017 0.00013 2.38363 A1 1.95576 -0.00002 -0.00006 -0.00027 -0.00033 1.95543 A2 1.91450 0.00000 -0.00001 0.00002 0.00002 1.91451 A3 1.91450 0.00000 -0.00001 0.00002 0.00002 1.91451 A4 1.90436 0.00001 0.00003 0.00005 0.00008 1.90444 A5 1.90436 0.00001 0.00003 0.00005 0.00008 1.90444 A6 1.86825 0.00001 0.00001 0.00015 0.00016 1.86841 A7 2.05411 0.00010 -0.00007 0.00048 0.00041 2.05452 A8 2.03050 -0.00002 0.00006 -0.00007 -0.00001 2.03048 A9 2.19858 -0.00007 0.00001 -0.00040 -0.00040 2.19819 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.11791 -0.00001 -0.00000 -0.00011 -0.00011 2.11781 D4 -1.02368 -0.00001 -0.00000 -0.00011 -0.00011 -1.02379 D5 -2.11791 0.00001 0.00000 0.00011 0.00011 -2.11781 D6 1.02368 0.00001 0.00000 0.00011 0.00011 1.02379 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.059712D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5381 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2603 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.2613 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.0566 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6926 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6926 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.1119 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.1119 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.0428 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6918 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 116.3388 -DE/DX = 0.0 ! ! A9 A(3,2,4) 125.9694 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 121.3475 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -58.6525 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -121.3475 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 58.6525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006820 0.000000 0.043676 2 6 0 -0.030878 -0.000000 1.581590 3 8 0 1.075736 0.000000 2.184636 4 8 0 -1.169851 -0.000000 2.123451 5 1 0 1.009782 0.000000 -0.349829 6 1 0 -0.536412 -0.878968 -0.333012 7 1 0 -0.536412 0.878968 -0.333012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538102 0.000000 3 O 2.399091 1.260261 0.000000 4 O 2.382878 1.261298 2.246420 0.000000 5 H 1.090104 2.193936 2.535323 3.296652 0.000000 6 H 1.093136 2.166529 3.116112 2.684779 1.778647 7 H 1.093136 2.166529 3.116112 2.684779 1.778647 6 7 6 H 0.000000 7 H 1.757935 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046461 -1.349353 -0.000000 2 6 0 0.000000 0.188047 0.000000 3 8 0 1.097711 0.807151 0.000000 4 8 0 -1.146746 0.713258 0.000000 5 1 0 1.068687 -1.728006 -0.000000 6 1 0 -0.477588 -1.733716 0.878968 7 1 0 -0.477588 -1.733716 -0.878968 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6185318 9.9073276 5.5296874 ********************************************************************** 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') 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") (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 -- -19.04979 -19.04811 -10.24113 -10.14424 -1.00928 Alpha occ. eigenvalues -- -0.92033 -0.70049 -0.48536 -0.41895 -0.41408 Alpha occ. eigenvalues -- -0.41290 -0.36830 -0.34308 -0.24277 -0.23147 Alpha occ. eigenvalues -- -0.22087 Alpha virt. eigenvalues -- 0.01377 0.04485 0.05206 0.05343 0.06894 Alpha virt. eigenvalues -- 0.08124 0.08257 0.09146 0.13160 0.15570 Alpha virt. eigenvalues -- 0.16418 0.19943 0.22490 0.22667 0.23411 Alpha virt. eigenvalues -- 0.25512 0.27059 0.28486 0.29310 0.31792 Alpha virt. eigenvalues -- 0.32334 0.43406 0.43558 0.46101 0.49287 Alpha virt. eigenvalues -- 0.52165 0.57157 0.59081 0.62955 0.65754 Alpha virt. eigenvalues -- 0.68664 0.69531 0.71427 0.77539 0.84348 Alpha virt. eigenvalues -- 0.86225 0.91357 1.03484 1.05893 1.06971 Alpha virt. eigenvalues -- 1.07277 1.08495 1.15600 1.17355 1.17432 Alpha virt. eigenvalues -- 1.19568 1.20009 1.30548 1.36067 1.46925 Alpha virt. eigenvalues -- 1.50224 1.57026 1.59088 1.66332 1.68524 Alpha virt. eigenvalues -- 1.71943 1.74403 1.80949 1.85891 1.95996 Alpha virt. eigenvalues -- 2.01574 2.11460 2.13324 2.23844 2.27987 Alpha virt. eigenvalues -- 2.35192 2.39183 2.47351 2.51455 2.53677 Alpha virt. eigenvalues -- 2.65877 2.69023 2.72445 2.84583 2.88197 Alpha virt. eigenvalues -- 3.10255 3.19771 3.28526 3.32987 3.34898 Alpha virt. eigenvalues -- 3.40483 3.45246 3.48970 3.51926 3.58278 Alpha virt. eigenvalues -- 3.75861 3.88623 4.22348 4.26090 4.34673 Alpha virt. eigenvalues -- 5.06762 5.09874 5.18185 5.26339 5.75785 Alpha virt. eigenvalues -- 6.09535 6.81107 6.85915 6.89186 6.90320 Alpha virt. eigenvalues -- 7.06654 7.14406 7.15332 7.26243 7.27040 Alpha virt. eigenvalues -- 7.37622 23.98913 24.11232 50.00010 50.05220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076689 0.242745 -0.077494 -0.090914 0.422946 0.402419 2 C 0.242745 4.625850 0.356568 0.362313 -0.046074 -0.032502 3 O -0.077494 0.356568 8.566028 -0.091785 -0.007544 0.003076 4 O -0.090914 0.362313 -0.091785 8.563053 0.008820 -0.004401 5 H 0.422946 -0.046074 -0.007544 0.008820 0.577679 -0.033092 6 H 0.402419 -0.032502 0.003076 -0.004401 -0.033092 0.573169 7 H 0.402419 -0.032502 0.003076 -0.004401 -0.033092 -0.028402 7 1 C 0.402419 2 C -0.032502 3 O 0.003076 4 O -0.004401 5 H -0.033092 6 H -0.028402 7 H 0.573169 Mulliken charges: 1 1 C -0.378809 2 C 0.523602 3 O -0.751925 4 O -0.742686 5 H 0.110356 6 H 0.119731 7 H 0.119731 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028991 2 C 0.523602 3 O -0.751925 4 O -0.742686 Electronic spatial extent (au): = 257.7108 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1803 Y= -5.3099 Z= -0.0000 Tot= 5.3130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3056 YY= -31.5177 ZZ= -25.5218 XY= -0.1617 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1906 YY= -0.4027 ZZ= 5.5932 XY= -0.1617 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3974 YYY= -4.1537 ZZZ= -0.0000 XYY= -0.4975 XXY= -7.6517 XXZ= -0.0000 XZZ= -0.5619 YZZ= -0.5638 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.2044 YYYY= -196.1841 ZZZZ= -34.5275 XXXY= -1.0675 XXXZ= 0.0000 YYYX= -0.0409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.8179 XXZZ= -29.8165 YYZZ= -35.6699 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.1679 N-N= 1.118229434515D+02 E-N=-7.690954180286D+02 KE= 2.278178387094D+02 Symmetry A' KE= 2.178911946527D+02 Symmetry A" KE= 9.926644056713D+00 B after Tr= -0.073689 -0.000000 0.041355 Rot= 0.999968 0.000000 -0.008009 -0.000000 Ang= -0.92 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.53810241 B2=1.26026145 B3=1.26129765 B4=1.09010355 B5=1.09313584 B6=1.09313584 A1=117.69180048 A2=116.33879466 A3=112.05658027 A4=109.69258256 A5=109.69258256 D1=180. D2=0. D3=121.3475273 D4=-121.3475273 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H3O2(1-)\ESSELMAN\15- Feb-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonit rile)\\C2H3O2(-1) acetate (acetonitrile)\\-1,1\C,-0.0068197475,0.,0.04 36757161\C,-0.0308783465,0.,1.5815899538\O,1.0757356256,0.,2.184635918 3\O,-1.1698509135,0.,2.1234508701\H,1.0097823752,0.,-0.3498288796\H,-0 .5364123545,-0.8789676634,-0.3330117893\H,-0.5364123545,0.8789676634,- 0.3330117893\\Version=ES64L-G16RevC.01\State=1-A'\HF=-228.709498\RMSD= 8.276e-09\RMSF=7.431e-05\Dipole=0.0404766,0.,-2.0899029\Quadrupole=-3. 8617959,4.1584257,-0.2966297,0.,-0.0682957,0.\PG=CS [SG(C2H1O2),X(H2)] \\@ The archive entry for this job was punched. THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 1 minutes 59.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 59.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 17:15:06 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/225148/Gau-2191050.chk" --------------------------------- C2H3O2(-1) acetate (acetonitrile) --------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0068197475,0.,0.0436757161 C,0,-0.0308783465,0.,1.5815899538 O,0,1.0757356256,0.,2.1846359183 O,0,-1.1698509135,0.,2.1234508701 H,0,1.0097823752,0.,-0.3498288796 H,0,-0.5364123545,-0.8789676634,-0.3330117893 H,0,-0.5364123545,0.8789676634,-0.3330117893 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5381 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2603 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2613 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.0566 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.6926 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.6926 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.1119 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.1119 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.0428 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6918 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 116.3388 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 125.9694 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 121.3475 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -58.6525 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -121.3475 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 58.6525 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.006820 0.000000 0.043676 2 6 0 -0.030878 -0.000000 1.581590 3 8 0 1.075736 -0.000000 2.184636 4 8 0 -1.169851 0.000000 2.123451 5 1 0 1.009782 -0.000000 -0.349829 6 1 0 -0.536412 -0.878968 -0.333012 7 1 0 -0.536412 0.878968 -0.333012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538102 0.000000 3 O 2.399091 1.260261 0.000000 4 O 2.382878 1.261298 2.246420 0.000000 5 H 1.090104 2.193936 2.535323 3.296652 0.000000 6 H 1.093136 2.166529 3.116112 2.684779 1.778647 7 H 1.093136 2.166529 3.116112 2.684779 1.778647 6 7 6 H 0.000000 7 H 1.757935 0.000000 Stoichiometry C2H3O2(1-) Framework group CS[SG(C2HO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046461 -1.349353 -0.000000 2 6 0 0.000000 0.188047 0.000000 3 8 0 1.097711 0.807151 0.000000 4 8 0 -1.146746 0.713258 0.000000 5 1 0 1.068687 -1.728006 -0.000000 6 1 0 -0.477588 -1.733716 0.878968 7 1 0 -0.477588 -1.733716 -0.878968 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6185318 9.9073276 5.5296874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.8229434515 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.046461 -1.349353 -0.000000 2 C 2 1.9255 1.100 0.000000 0.188047 0.000000 3 O 3 1.7500 1.100 1.097711 0.807151 0.000000 4 O 4 1.7500 1.100 -1.146746 0.713258 0.000000 5 H 5 1.4430 1.100 1.068687 -1.728006 -0.000000 6 H 6 1.4430 1.100 -0.477588 -1.733716 0.878968 7 H 7 1.4430 1.100 -0.477588 -1.733716 -0.878968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.81D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225148/Gau-2191050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') 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") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=48407949. 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= 1915203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 670 251. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 655 236. Error on total polarization charges = 0.01869 SCF Done: E(RB3LYP) = -228.709498024 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.31563037D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 symmetry-blocked form, NReq=48411262. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 8.38D-15 4.76D-09 XBig12= 3.75D+01 3.13D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.38D-15 4.76D-09 XBig12= 1.87D+01 1.55D+00. 21 vectors produced by pass 2 Test12= 8.38D-15 4.76D-09 XBig12= 1.48D-01 1.35D-01. 21 vectors produced by pass 3 Test12= 8.38D-15 4.76D-09 XBig12= 6.02D-04 6.34D-03. 21 vectors produced by pass 4 Test12= 8.38D-15 4.76D-09 XBig12= 1.33D-06 2.43D-04. 16 vectors produced by pass 5 Test12= 8.38D-15 4.76D-09 XBig12= 4.25D-09 1.59D-05. 8 vectors produced by pass 6 Test12= 8.38D-15 4.76D-09 XBig12= 1.12D-11 6.76D-07. 2 vectors produced by pass 7 Test12= 8.38D-15 4.76D-09 XBig12= 1.76D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 131 with 21 vectors. Isotropic polarizability for W= 0.000000 49.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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") (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 -- -19.04979 -19.04811 -10.24113 -10.14424 -1.00928 Alpha occ. eigenvalues -- -0.92033 -0.70049 -0.48536 -0.41895 -0.41408 Alpha occ. eigenvalues -- -0.41290 -0.36830 -0.34308 -0.24277 -0.23147 Alpha occ. eigenvalues -- -0.22087 Alpha virt. eigenvalues -- 0.01377 0.04485 0.05206 0.05343 0.06894 Alpha virt. eigenvalues -- 0.08124 0.08257 0.09146 0.13160 0.15570 Alpha virt. eigenvalues -- 0.16418 0.19943 0.22490 0.22667 0.23411 Alpha virt. eigenvalues -- 0.25512 0.27059 0.28486 0.29310 0.31792 Alpha virt. eigenvalues -- 0.32334 0.43406 0.43558 0.46101 0.49287 Alpha virt. eigenvalues -- 0.52165 0.57157 0.59081 0.62955 0.65754 Alpha virt. eigenvalues -- 0.68664 0.69531 0.71427 0.77539 0.84348 Alpha virt. eigenvalues -- 0.86225 0.91357 1.03484 1.05893 1.06971 Alpha virt. eigenvalues -- 1.07277 1.08495 1.15600 1.17355 1.17432 Alpha virt. eigenvalues -- 1.19568 1.20009 1.30548 1.36067 1.46925 Alpha virt. eigenvalues -- 1.50224 1.57026 1.59088 1.66332 1.68524 Alpha virt. eigenvalues -- 1.71943 1.74403 1.80949 1.85891 1.95996 Alpha virt. eigenvalues -- 2.01574 2.11460 2.13324 2.23844 2.27987 Alpha virt. eigenvalues -- 2.35192 2.39183 2.47351 2.51455 2.53677 Alpha virt. eigenvalues -- 2.65877 2.69023 2.72445 2.84583 2.88197 Alpha virt. eigenvalues -- 3.10255 3.19771 3.28526 3.32987 3.34898 Alpha virt. eigenvalues -- 3.40483 3.45246 3.48970 3.51926 3.58278 Alpha virt. eigenvalues -- 3.75861 3.88623 4.22348 4.26090 4.34673 Alpha virt. eigenvalues -- 5.06762 5.09874 5.18185 5.26339 5.75785 Alpha virt. eigenvalues -- 6.09535 6.81107 6.85915 6.89186 6.90320 Alpha virt. eigenvalues -- 7.06654 7.14406 7.15332 7.26243 7.27040 Alpha virt. eigenvalues -- 7.37622 23.98913 24.11232 50.00010 50.05220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076690 0.242745 -0.077494 -0.090914 0.422946 0.402419 2 C 0.242745 4.625850 0.356568 0.362313 -0.046074 -0.032502 3 O -0.077494 0.356568 8.566028 -0.091785 -0.007544 0.003076 4 O -0.090914 0.362313 -0.091785 8.563053 0.008820 -0.004401 5 H 0.422946 -0.046074 -0.007544 0.008820 0.577679 -0.033092 6 H 0.402419 -0.032502 0.003076 -0.004401 -0.033092 0.573169 7 H 0.402419 -0.032502 0.003076 -0.004401 -0.033092 -0.028402 7 1 C 0.402419 2 C -0.032502 3 O 0.003076 4 O -0.004401 5 H -0.033092 6 H -0.028402 7 H 0.573169 Mulliken charges: 1 1 C -0.378810 2 C 0.523602 3 O -0.751925 4 O -0.742686 5 H 0.110356 6 H 0.119731 7 H 0.119731 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028991 2 C 0.523602 3 O -0.751925 4 O -0.742686 APT charges: 1 1 C -0.051391 2 C 1.635212 3 O -1.253957 4 O -1.264250 5 H -0.033084 6 H -0.016265 7 H -0.016265 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117004 2 C 1.635212 3 O -1.253957 4 O -1.264250 Electronic spatial extent (au): = 257.7108 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1803 Y= -5.3099 Z= 0.0000 Tot= 5.3130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3056 YY= -31.5177 ZZ= -25.5218 XY= -0.1617 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1906 YY= -0.4027 ZZ= 5.5932 XY= -0.1617 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3974 YYY= -4.1537 ZZZ= 0.0000 XYY= -0.4975 XXY= -7.6517 XXZ= -0.0000 XZZ= -0.5619 YZZ= -0.5638 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.2044 YYYY= -196.1840 ZZZZ= -34.5274 XXXY= -1.0675 XXXZ= -0.0000 YYYX= -0.0409 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.8179 XXZZ= -29.8165 YYZZ= -35.6699 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.1679 N-N= 1.118229434515D+02 E-N=-7.690954217933D+02 KE= 2.278178401152D+02 Symmetry A' KE= 2.178911957032D+02 Symmetry A" KE= 9.926644411940D+00 Exact polarizability: 58.073 0.925 53.551 -0.000 -0.000 36.467 Approx polarizability: 64.482 1.318 51.161 -0.000 -0.000 39.848 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -86.4662 -30.9607 -19.1512 -0.0007 0.0006 0.0009 Low frequencies --- 17.4470 444.7231 622.5435 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.6276614 8.5375023 1.1090910 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 -- -74.4431 444.4890 622.5326 Red. masses -- 1.0849 3.0779 2.3785 Frc consts -- 0.0035 0.3583 0.5431 IR Inten -- 0.0002 2.9677 10.3928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.19 -0.01 -0.00 0.00 -0.00 0.03 2 6 -0.00 0.00 0.01 -0.15 -0.01 -0.00 0.00 -0.00 0.31 3 8 -0.00 -0.00 -0.05 -0.05 -0.20 0.00 -0.00 0.00 -0.10 4 8 0.00 0.00 0.04 -0.06 0.22 -0.00 0.00 0.00 -0.11 5 1 0.00 0.00 0.54 0.38 0.50 -0.00 0.00 -0.00 -0.36 6 1 -0.50 -0.05 -0.32 0.39 -0.27 0.01 0.06 -0.58 -0.19 7 1 0.50 0.05 -0.32 0.39 -0.27 -0.01 -0.06 0.58 -0.19 4 5 6 A' A' A' Frequencies -- 629.1686 892.3766 1014.0487 Red. masses -- 6.0640 7.0743 1.4595 Frc consts -- 1.4143 3.3192 0.8842 IR Inten -- 25.4307 36.1210 18.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.43 0.00 -0.01 -0.34 0.00 -0.17 0.01 0.00 2 6 -0.01 0.10 0.00 -0.01 0.36 -0.00 0.01 -0.01 -0.00 3 8 0.20 -0.25 -0.00 0.34 0.05 0.00 0.04 0.05 0.00 4 8 -0.19 -0.23 -0.00 -0.33 0.01 0.00 0.05 -0.05 0.00 5 1 0.01 0.46 -0.00 -0.00 -0.36 -0.00 0.11 0.76 -0.00 6 1 -0.01 0.45 -0.00 0.06 -0.44 0.00 0.23 -0.36 0.07 7 1 -0.01 0.45 0.00 0.06 -0.44 -0.00 0.23 -0.36 -0.07 7 8 9 A" A' A' Frequencies -- 1051.4268 1350.4099 1383.7702 Red. masses -- 1.9122 1.5887 3.6442 Frc consts -- 1.2455 1.7070 4.1114 IR Inten -- 7.9618 48.6090 339.1452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.17 -0.00 -0.12 0.00 -0.02 -0.17 0.00 2 6 -0.00 0.00 0.22 0.01 -0.14 -0.00 -0.01 0.35 -0.00 3 8 0.00 0.00 -0.04 0.06 0.05 -0.00 -0.14 -0.11 -0.00 4 8 0.00 -0.00 -0.04 -0.07 0.05 0.00 0.15 -0.10 0.00 5 1 0.00 0.00 0.35 0.21 0.50 -0.00 0.17 0.32 0.00 6 1 0.06 0.61 0.15 -0.09 0.53 0.21 0.06 0.47 0.31 7 1 -0.06 -0.61 0.15 -0.09 0.53 -0.21 0.06 0.47 -0.31 10 11 12 A' A" A' Frequencies -- 1453.7651 1469.2624 1554.6023 Red. masses -- 1.1354 1.0480 6.7773 Frc consts -- 1.4138 1.3329 9.6504 IR Inten -- 125.7737 7.8459 1079.8254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 -0.00 0.00 -0.06 -0.03 -0.01 -0.00 2 6 0.06 -0.03 0.00 -0.00 -0.00 -0.02 0.61 0.04 -0.00 3 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.21 -0.11 -0.00 4 8 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.21 0.08 0.00 5 1 -0.18 -0.37 -0.00 -0.00 -0.00 0.72 0.15 0.42 0.00 6 1 0.52 0.09 0.36 0.38 -0.30 0.06 -0.25 -0.21 -0.23 7 1 0.52 0.09 -0.36 -0.38 0.30 0.06 -0.25 -0.21 0.23 13 14 15 A' A" A' Frequencies -- 3023.5198 3081.3002 3101.5664 Red. masses -- 1.0346 1.1001 1.1039 Frc consts -- 5.5723 6.1540 6.2565 IR Inten -- 27.3413 33.4972 52.4267 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.00 0.00 -0.00 -0.09 -0.09 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 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.47 -0.16 0.00 -0.00 0.00 -0.02 0.81 -0.29 -0.00 6 1 -0.29 -0.20 0.50 -0.35 -0.25 0.56 0.15 0.12 -0.29 7 1 -0.29 -0.20 -0.50 0.35 0.25 0.56 0.15 0.12 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 59.01330 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 155.332984 182.162261 326.373097 X 0.020563 0.999789 0.000000 Y 0.999789 -0.020563 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55760 0.47548 0.26538 Rotational constants (GHZ): 11.61853 9.90733 5.52969 1 imaginary frequencies ignored. Zero-point vibrational energy 126040.0 (Joules/Mol) 30.12428 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 639.52 895.69 905.23 1283.93 1458.99 (Kelvin) 1512.77 1942.94 1990.94 2091.64 2113.94 2236.73 4350.17 4433.30 4462.46 Zero-point correction= 0.048006 (Hartree/Particle) Thermal correction to Energy= 0.051553 Thermal correction to Enthalpy= 0.052497 Thermal correction to Gibbs Free Energy= 0.022137 Sum of electronic and zero-point Energies= -228.661492 Sum of electronic and thermal Energies= -228.657945 Sum of electronic and thermal Enthalpies= -228.657001 Sum of electronic and thermal Free Energies= -228.687361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.350 10.957 63.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.146 Rotational 0.889 2.981 23.739 Vibrational 30.572 4.996 2.014 Vibration 1 0.804 1.373 0.813 Q Log10(Q) Ln(Q) Total Bot 0.657348D-10 -10.182204 -23.445392 Total V=0 0.792584D+12 11.899045 27.398565 Vib (Bot) 0.107239D-21 -21.969647 -50.586982 Vib (Bot) 1 0.387527D+00 -0.411698 -0.947969 Vib (V=0) 0.129301D+01 0.111603 0.256975 Vib (V=0) 1 0.113260D+01 0.054075 0.124512 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178188D+08 7.250879 16.695765 Rotational 0.344004D+05 4.536564 10.445824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074929 0.000000000 0.000068274 2 6 0.000032347 0.000000000 -0.000284488 3 8 0.000069058 -0.000000000 0.000094774 4 8 -0.000001479 -0.000000000 0.000048648 5 1 -0.000053983 0.000000000 0.000019456 6 1 0.000014493 0.000034943 0.000026668 7 1 0.000014493 -0.000034943 0.000026668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284488 RMS 0.000074307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142389 RMS 0.000050531 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 --- -0.00034 0.05298 0.05684 0.07553 0.11469 Eigenvalues --- 0.12792 0.13418 0.20808 0.22678 0.33036 Eigenvalues --- 0.33095 0.33696 0.34279 0.49380 0.71260 Eigenvalue 1 is -3.43D-04 should be greater than 0.000000 Eigenvector: D3 D5 D4 D6 D1 1 0.43483 0.43483 0.40456 0.40456 0.39745 D2 A2 A3 A4 A5 1 0.36719 0.02400 -0.02400 0.01638 -0.01638 Angle between quadratic step and forces= 18.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019807 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.30D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90659 -0.00014 0.00000 -0.00072 -0.00072 2.90587 R2 2.06000 -0.00005 0.00000 -0.00013 -0.00013 2.05987 R3 2.06573 -0.00005 0.00000 -0.00015 -0.00015 2.06557 R4 2.06573 -0.00005 0.00000 -0.00015 -0.00015 2.06557 R5 2.38155 0.00010 0.00000 0.00019 0.00019 2.38174 R6 2.38351 0.00003 0.00000 0.00013 0.00013 2.38363 A1 1.95576 -0.00002 0.00000 -0.00012 -0.00012 1.95564 A2 1.91450 0.00000 0.00000 0.00002 0.00002 1.91452 A3 1.91450 0.00000 0.00000 0.00002 0.00002 1.91452 A4 1.90436 0.00001 0.00000 -0.00001 -0.00001 1.90435 A5 1.90436 0.00001 0.00000 -0.00001 -0.00001 1.90435 A6 1.86825 0.00001 0.00000 0.00011 0.00011 1.86836 A7 2.05411 0.00010 0.00000 0.00040 0.00040 2.05451 A8 2.03050 -0.00002 0.00000 -0.00004 -0.00004 2.03046 A9 2.19858 -0.00007 0.00000 -0.00037 -0.00037 2.19821 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 2.11791 -0.00001 0.00000 -0.00008 -0.00008 2.11784 D4 -1.02368 -0.00001 0.00000 -0.00008 -0.00008 -1.02376 D5 -2.11791 0.00001 0.00000 0.00008 0.00008 -2.11784 D6 1.02368 0.00001 0.00000 0.00008 0.00008 1.02376 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.090448D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5381 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2603 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.2613 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.0566 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6926 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6926 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.1119 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.1119 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.0428 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6918 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 116.3388 -DE/DX = 0.0 ! ! A9 A(3,2,4) 125.9694 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 121.3475 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -58.6525 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -121.3475 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 58.6525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.209029D+01 0.531300D+01 0.177223D+02 x 0.404763D-01 0.102880D+00 0.343172D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.208990D+01 -0.531200D+01 -0.177189D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.493638D+02 0.731496D+01 0.813899D+01 aniso 0.198024D+02 0.293442D+01 0.326498D+01 xx 0.580989D+02 0.860937D+01 0.957922D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.364670D+02 0.540385D+01 0.601259D+01 zx 0.858434D+00 0.127207D+00 0.141537D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.535255D+02 0.793166D+01 0.882516D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01128684 -0.00000000 -0.08276922 6 -0.00046639 0.00000000 -2.98934138 8 2.11240579 0.00000000 -4.08822568 8 -2.13258102 -0.00000000 -4.05479594 1 1.89505325 0.00000000 0.69790725 1 -1.02566810 1.66100816 0.60955443 1 -1.02566810 -1.66100816 0.60955443 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.209029D+01 0.531300D+01 0.177223D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.209029D+01 0.531300D+01 0.177223D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.493638D+02 0.731496D+01 0.813899D+01 aniso 0.198024D+02 0.293442D+01 0.326498D+01 xx 0.581305D+02 0.861404D+01 0.958442D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.364670D+02 0.540385D+01 0.601259D+01 zx -0.769246D+00 -0.113991D+00 -0.126832D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.534940D+02 0.792699D+01 0.881996D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H3O2(1-)\ESSELMAN\15- Feb-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C2H3O2(-1) acetate (acetonitrile)\\-1,1\C,-0.00681974 75,0.,0.0436757161\C,-0.0308783465,0.,1.5815899538\O,1.0757356256,0.,2 .1846359183\O,-1.1698509135,0.,2.1234508701\H,1.0097823752,0.,-0.34982 88796\H,-0.5364123545,-0.8789676634,-0.3330117893\H,-0.5364123545,0.87 89676634,-0.3330117893\\Version=ES64L-G16RevC.01\State=1-A'\HF=-228.70 9498\RMSD=1.401e-09\RMSF=7.431e-05\ZeroPoint=0.0480061\Thermal=0.05155 29\ETot=-228.6579451\HTot=-228.6570009\GTot=-228.6873612\Dipole=0.0404 763,0.,-2.089903\DipoleDeriv=0.1483512,0.,-0.0789325,0.,0.1681405,0.,- 0.0240023,0.,-0.4706642,2.9536468,0.,0.0402442,0.,0.1717975,0.,0.04180 34,0.,1.7801904,-1.9725544,0.,-0.3352272,0.,-0.6301494,0.,-0.6964852,0 .,-1.1591679,-2.0195365,0.,0.2974444,0.,-0.6391917,0.,0.6373318,0.,-1. 134022,-0.1542535,0.,0.1407055,0.,0.0865862,0.,0.0834848,0.,-0.031584, 0.0221732,-0.1030563,-0.0321172,-0.1085274,-0.0785915,-0.1108443,-0.02 10662,-0.0342615,0.0076239,0.0221732,0.1030563,-0.0321172,0.1085274,-0 .0785915,0.1108443,-0.0210662,0.0342615,0.0076239\Polar=58.0989319,0., 36.4669809,0.8584335,0.,53.5254751\Quadrupole=-3.8617956,4.1584249,-0. 2966293,0.,-0.0682957,0.\PG=CS [SG(C2H1O2),X(H2)]\NImag=1\\0.58398974, 0.,0.51977602,-0.01124915,0.,0.42950780,-0.06809266,0.,0.00077679,0.77 976416,0.,-0.09053912,0.,0.,0.24510627,0.00570428,0.,-0.14252597,0.008 84054,0.,0.56407221,-0.01157893,0.,-0.01830853,-0.34408624,0.,-0.17514 618,0.47991219,0.,0.02491250,0.,0.,-0.07630971,0.,0.,0.02501215,-0.040 71667,0.,-0.03229475,-0.14718547,0.,-0.21372001,0.20137038,0.,0.213089 97,-0.01275986,0.,0.02098680,-0.35752169,0.,0.16567628,-0.13060594,0., -0.00804508,0.49780318,0.,0.01925490,0.,0.,-0.07793708,0.,0.,0.0266257 1,0.,0.,0.02802701,0.04317278,0.,-0.02971903,0.13914849,0.,-0.19067212 ,-0.00331695,0.,0.04256877,-0.18373847,0.,0.18661789,-0.27931995,0.,0. 08845608,-0.00377149,0.,-0.00429495,0.00448408,0.,-0.00077503,0.001988 35,0.,0.00223814,0.30131291,0.,-0.04785306,0.,0.,-0.00281411,0.,0.,0.0 0065577,0.,0.,0.00247405,0.,0.,0.04507371,0.08300185,0.,-0.07849374,0. 02909162,0.,-0.00278382,-0.00085890,0.,0.00303493,0.00439509,0.,-0.011 38705,-0.09475802,0.,0.08258527,-0.10611917,-0.10457444,-0.04033100,-0 .00314604,0.00120332,-0.00038999,0.00093742,0.00045149,-0.00232406,0.0 0054798,0.00017823,0.00124800,-0.01234695,-0.02409065,-0.01043582,0.11 197650,-0.10284158,-0.21277562,-0.07245669,-0.00063508,0.00124687,0.00 277090,0.00054136,-0.00044822,-0.00041178,0.00141974,0.00077770,-0.000 68782,0.00054602,0.00123182,0.00144873,0.11390079,0.23116923,-0.039956 55,-0.07545784,-0.07323715,-0.01533598,-0.02992262,-0.00718515,-0.0018 6992,0.00426506,-0.00633945,0.00036269,0.00375142,0.00129577,0.0045668 9,0.01007324,0.00352220,0.04611301,0.07831370,0.07829975,-0.10611917,0 .10457444,-0.04033100,-0.00314604,-0.00120332,-0.00038999,0.00093742,- 0.00045149,-0.00232406,0.00054798,-0.00017823,0.00124800,-0.01234695,0 .02409065,-0.01043582,0.00815026,-0.01293127,0.00611986,0.11197650,0.1 0284158,-0.21277562,0.07245669,0.00063508,0.00124687,-0.00277090,-0.00 054136,-0.00044822,0.00041178,-0.00141974,0.00077770,0.00068782,-0.000 54602,0.00123182,-0.00144873,0.01293127,-0.02120178,0.00897703,-0.1139 0079,0.23116923,-0.03995655,0.07545784,-0.07323715,-0.01533598,0.02992 262,-0.00718515,-0.00186992,-0.00426506,-0.00633945,0.00036269,-0.0037 5142,0.00129577,0.00456689,-0.01007324,0.00352220,0.00611986,-0.008977 03,0.00364403,0.04611301,-0.07831370,0.07829975\\0.00007493,0.,-0.0000 6827,-0.00003235,0.,0.00028449,-0.00006906,0.,-0.00009477,0.00000148,0 .,-0.00004865,0.00005398,0.,-0.00001946,-0.00001449,-0.00003494,-0.000 02667,-0.00001449,0.00003494,-0.00002667\\\@ The archive entry for this job was punched. GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 1 minutes 42.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 42.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 17:16:48 2025.