Wall clock time and date at job start Mon Jan 13 2020 21:17:22 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 N 1.46498 * 1 3 3 C 1.46497 * 119.99839 * 2 1 4 4 C 1.50706 * 109.46920 * 90.00067 * 3 2 1 5 5 C 1.38204 * 120.00048 * 270.27492 * 4 3 2 6 6 C 1.38262 * 119.99925 * 179.97438 * 5 4 3 7 7 C 1.38215 * 119.99909 * 359.97438 * 6 5 4 8 8 C 1.38262 * 120.00053 * 359.97438 * 7 6 5 9 Xx 1.80998 * 119.99754 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.05926 * 81.65102 * 2 1 3 11 10 F 1.60997 * 90.00118 * 314.99722 * 9 8 7 12 11 F 1.61000 * 89.99756 * 135.00042 * 9 8 7 13 12 F 1.60997 * 90.00351 * 45.00015 * 9 8 7 14 13 F 1.61010 * 89.99840 * 224.99992 * 9 8 7 15 14 C 1.38210 * 119.99984 * 359.81668 * 8 7 6 16 15 C 1.34771 * 120.00004 * 180.02562 * 2 1 3 17 16 O 1.21284 * 120.00091 * 185.32576 * 16 2 1 18 17 C 1.50702 * 120.00217 * 5.31887 * 16 2 1 19 18 C 1.50703 * 109.63548 * 44.15876 * 18 16 2 20 19 O 1.21922 * 119.99849 * 52.50183 * 19 18 16 21 20 O 1.21923 * 119.99835 * 232.49308 * 19 18 16 22 21 C 1.53023 * 109.64431 * 164.79369 * 18 16 2 23 22 C 1.50063 * 110.14828 * 70.24973 * 22 18 16 24 23 C 1.29445 * 124.07173 * 17.10690 * 23 22 18 25 24 C 1.50067 * 124.07940 * 359.58107 * 24 23 22 26 25 C 1.53022 * 110.15211 * 17.08637 * 25 24 23 27 26 H 1.09004 * 109.47471 * 88.57925 * 1 2 3 28 27 H 1.09004 * 109.46985 * 208.57971 * 1 2 3 29 28 H 1.09001 * 109.47299 * 328.58198 * 1 2 3 30 29 H 1.08997 * 109.47663 * 209.99672 * 3 2 1 31 30 H 1.08995 * 109.47856 * 330.00617 * 3 2 1 32 31 H 1.07999 * 120.00488 * 359.97438 * 5 4 3 33 32 H 1.07999 * 120.00298 * 179.97438 * 6 5 4 34 33 H 1.07998 * 120.00219 * 179.97438 * 7 6 5 35 34 H 1.07992 * 120.00230 * 180.02562 * 15 8 7 36 35 H 1.08998 * 109.35790 * 190.46359 * 22 18 16 37 36 H 1.09003 * 109.35555 * 310.04637 * 22 18 16 38 37 H 1.08000 * 117.96758 * 197.13525 * 23 22 18 39 38 H 1.08007 * 117.96035 * 179.54882 * 24 23 22 40 39 H 1.09000 * 109.35805 * 137.31105 * 25 24 23 41 40 H 1.08996 * 109.35901 * 256.89677 * 25 24 23 42 41 H 1.08995 * 109.64353 * 190.88169 * 26 25 24 43 42 H 1.09003 * 109.64230 * 70.24868 * 26 25 24 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1974 1.2687 0.0000 4 6 2.4486 1.7037 1.4209 5 6 1.5245 2.4969 2.0743 6 6 1.7547 2.8955 3.3781 7 6 2.9087 2.5004 4.0280 8 6 3.8326 1.7060 3.3746 9 9 6.6898 0.7311 4.9818 10 9 5.5471 2.6884 4.7759 11 9 5.1412 -0.3103 3.6752 12 9 4.4822 0.8248 5.5357 13 9 6.2063 1.5533 2.9155 14 6 3.6005 1.3039 2.0728 15 6 2.1388 -1.1671 -0.0005 16 8 3.3478 -1.1695 0.0970 17 6 1.3902 -2.4694 -0.1221 18 6 0.3381 -2.3505 -1.1944 19 8 0.6440 -1.9589 -2.3078 20 8 -0.8189 -2.6461 -0.9487 21 6 2.3669 -3.5931 -0.4758 22 6 3.2541 -3.8948 0.6962 23 6 3.0003 -3.5280 1.9114 24 6 1.7878 -2.7420 2.3165 25 6 0.7249 -2.8087 1.2177 26 1 -0.3634 0.0255 -1.0274 27 1 -0.3633 -0.9025 0.4916 28 1 -0.3634 0.8770 0.5357 29 1 3.1499 1.1385 -0.5137 30 1 1.6084 2.0284 -0.5137 31 1 0.6226 2.8054 1.5667 32 1 1.0328 3.5157 3.8886 33 1 3.0888 2.8120 5.0463 34 1 4.3219 0.6831 1.5626 35 1 1.8058 -4.4883 -0.7442 36 1 2.9797 -3.2857 -1.3232 37 1 4.1612 -4.4522 0.5146 38 1 3.7047 -3.8052 2.6817 39 1 1.3806 -3.1559 3.2390 40 1 2.0701 -1.7025 2.4831 41 1 -0.0651 -2.0877 1.4278 42 1 0.3056 -3.8140 1.1741 RHF calculation, no. of doubly occupied orbitals= 70 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700697.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:17:22 Heat of formation + Delta-G solvation = 229.023532 kcal Electronic energy + Delta-G solvation = -38564.036189 eV Core-core repulsion = 32711.298638 eV Total energy + Delta-G solvation = -5852.737551 eV No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 43.23 seconds Orbital eigenvalues (eV) -44.36125 -44.21849 -44.16004 -44.06761 -43.49264 -42.25551 -41.07229 -39.21312 -38.17724 -36.63320 -34.86422 -33.65690 -32.42956 -32.01584 -31.72946 -28.61845 -27.27838 -25.03801 -23.98566 -23.76903 -22.96084 -21.39942 -19.98722 -18.79694 -18.27378 -17.74891 -17.23580 -17.01132 -16.86928 -16.60780 -15.96943 -15.64220 -15.60599 -15.21845 -15.16944 -15.10650 -14.95192 -14.79526 -14.71307 -14.67733 -14.31731 -14.16134 -14.14630 -14.10668 -13.96851 -13.91836 -13.87072 -13.73901 -13.61501 -13.59482 -13.52208 -13.36884 -13.28588 -13.14370 -12.77875 -12.67331 -12.47151 -12.26674 -11.90577 -11.85445 -11.37293 -11.28713 -10.95411 -10.72886 -10.48745 -10.23524 -10.14098 -9.90116 -9.73323 -9.40889 -5.22846 -4.77520 -3.06476 -0.66043 -0.47197 1.39927 1.61542 1.78508 2.27882 2.71536 2.92498 2.99649 3.41270 3.52349 3.63979 3.68133 3.73504 3.83734 3.90165 4.06891 4.21872 4.23897 4.31383 4.35977 4.39455 4.41310 4.53438 4.57315 4.59984 4.61719 4.69223 4.77326 4.86953 4.89551 4.96116 4.96921 5.03403 5.16335 5.23898 5.28688 5.56378 5.71295 6.02692 6.22739 7.14894 8.03292 8.40409 Molecular weight = 366.13amu Principal moments of inertia in cm(-1) A = 0.012853 B = 0.004252 C = 0.003670 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2177.872530 B = 6584.033009 C = 7626.974545 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.066 3.934 2 N -0.606 5.606 3 C 0.147 3.853 4 C -0.047 4.047 5 C -0.064 4.064 6 C -0.025 4.025 7 C -0.106 4.106 8 C 0.322 3.678 9 F -0.225 7.225 10 F -0.157 7.157 11 F -0.154 7.154 12 F -0.158 7.158 13 F -0.173 7.173 14 C -0.112 4.112 15 C 0.550 3.450 16 O -0.562 6.562 17 C -0.149 4.149 18 C 0.510 3.490 19 O -0.727 6.727 20 O -0.709 6.709 21 C -0.052 4.052 22 C -0.142 4.142 23 C -0.158 4.158 24 C -0.083 4.083 25 C -0.080 4.080 26 H 0.031 0.969 27 H 0.074 0.926 28 H 0.128 0.872 29 H 0.078 0.922 30 H 0.152 0.848 31 H 0.216 0.784 32 H 0.240 0.760 33 H 0.193 0.807 34 H 0.146 0.854 35 H 0.063 0.937 36 H 0.049 0.951 37 H 0.110 0.890 38 H 0.112 0.888 39 H 0.097 0.903 40 H 0.060 0.940 41 H 0.082 0.918 42 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.315 16.233 11.666 20.451 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.076 4.076 2 N -0.338 5.338 3 C 0.026 3.974 4 C -0.049 4.049 5 C -0.081 4.081 6 C -0.041 4.041 7 C -0.123 4.123 8 C 0.318 3.682 9 F -0.225 7.225 10 F -0.155 7.155 11 F -0.153 7.153 12 F -0.157 7.157 13 F -0.172 7.172 14 C -0.130 4.130 15 C 0.340 3.660 16 O -0.441 6.441 17 C -0.155 4.155 18 C 0.347 3.653 19 O -0.644 6.644 20 O -0.626 6.626 21 C -0.090 4.090 22 C -0.160 4.160 23 C -0.176 4.176 24 C -0.120 4.120 25 C -0.117 4.117 26 H 0.050 0.950 27 H 0.093 0.907 28 H 0.146 0.854 29 H 0.096 0.904 30 H 0.170 0.830 31 H 0.232 0.768 32 H 0.256 0.744 33 H 0.210 0.790 34 H 0.164 0.836 35 H 0.082 0.918 36 H 0.067 0.933 37 H 0.128 0.872 38 H 0.130 0.870 39 H 0.116 0.884 40 H 0.079 0.921 41 H 0.100 0.900 42 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges -4.012 16.262 11.369 20.244 hybrid contribution 2.168 -1.347 0.089 2.554 sum -1.844 14.915 11.459 18.899 Atomic orbital electron populations 1.22322 0.77665 1.05531 1.02035 1.47748 1.07901 1.04766 1.73369 1.20714 0.99681 0.86294 0.90724 1.20652 0.89271 0.97516 0.97422 1.22366 0.99199 0.91921 0.94650 1.22240 0.91038 0.97527 0.93319 1.22421 0.89018 0.95518 1.05371 1.27856 0.54092 1.02327 0.83945 1.99999 1.97122 1.82635 1.42723 1.99916 1.89917 1.55438 1.70270 1.99927 1.98840 1.70375 1.46128 1.99916 1.75267 1.90619 1.49852 1.99923 1.95726 1.97029 1.24535 1.21779 0.99567 1.01330 0.90346 1.20136 0.86976 0.85581 0.73343 1.90582 1.14895 1.87640 1.50984 1.22031 0.98794 0.93924 1.00736 1.18114 0.85815 0.76209 0.85189 1.90643 1.86280 1.59029 1.28473 1.90616 1.23944 1.61886 1.86105 1.19958 0.95544 0.96275 0.97209 1.21863 0.99135 1.01112 0.93898 1.22056 0.98989 0.99860 0.96728 1.20488 0.93408 0.99309 0.98814 1.21417 0.97015 1.02534 0.90763 0.94999 0.90745 0.85433 0.90365 0.83030 0.76750 0.74397 0.79021 0.83626 0.91847 0.93263 0.87174 0.87017 0.88432 0.92128 0.89969 0.91906 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 655. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C 0.07 1.99 8.76 127.77 1.12 3.11 16 2 N -0.61 -19.41 2.84 -851.13 -2.42 -21.83 16 3 C 0.15 3.11 5.50 85.64 0.47 3.58 16 4 C -0.05 -0.72 5.46 -19.86 -0.11 -0.83 16 5 C -0.06 -0.21 9.70 22.27 0.22 0.01 16 6 C -0.02 -0.01 10.05 22.27 0.22 0.22 16 7 C -0.11 -1.11 8.62 22.27 0.19 -0.91 16 8 C 0.32 7.33 4.82 22.27 0.11 7.44 16 9 F -0.22 -10.34 16.66 44.97 0.75 -9.59 16 10 F -0.16 -5.25 15.31 44.97 0.69 -4.57 16 11 F -0.15 -6.46 15.31 44.97 0.69 -5.77 16 12 F -0.16 -5.47 15.32 44.97 0.69 -4.78 16 13 F -0.17 -6.92 15.31 44.97 0.69 -6.23 16 14 C -0.11 -2.63 8.13 22.27 0.18 -2.45 16 15 C 0.55 23.10 4.72 87.66 0.41 23.51 16 16 O -0.56 -25.23 13.56 -3.04 -0.04 -25.27 16 17 C -0.15 -6.93 0.44 -53.53 -0.02 -6.96 16 18 C 0.51 29.23 3.81 71.24 0.27 29.51 16 19 O -0.73 -47.32 17.48 19.05 0.33 -46.99 16 20 O -0.71 -43.25 16.00 19.05 0.30 -42.94 16 21 C -0.05 -2.40 4.56 29.66 0.14 -2.27 16 22 C -0.14 -5.59 8.72 27.03 0.24 -5.35 16 23 C -0.16 -5.72 9.26 27.04 0.25 -5.47 16 24 C -0.08 -2.78 5.59 29.66 0.17 -2.62 16 25 C -0.08 -3.11 4.11 30.73 0.13 -2.98 16 26 H 0.03 1.22 7.30 -2.38 -0.02 1.20 16 27 H 0.07 2.68 3.15 -2.39 -0.01 2.67 16 28 H 0.13 1.91 8.08 -2.39 -0.02 1.90 16 29 H 0.08 2.06 7.44 -2.39 -0.02 2.05 16 30 H 0.15 1.77 8.02 -2.39 -0.02 1.75 16 31 H 0.22 -1.19 8.05 -2.91 -0.02 -1.21 16 32 H 0.24 -2.58 8.06 -2.91 -0.02 -2.60 16 33 H 0.19 1.52 7.40 -2.91 -0.02 1.50 16 34 H 0.15 4.70 6.72 -2.91 -0.02 4.68 16 35 H 0.06 2.93 8.10 -2.39 -0.02 2.91 16 36 H 0.05 2.44 8.02 -2.39 -0.02 2.43 16 37 H 0.11 3.93 8.06 -2.91 -0.02 3.91 16 38 H 0.11 3.65 8.06 -2.91 -0.02 3.63 16 39 H 0.10 2.67 8.14 -2.39 -0.02 2.65 16 40 H 0.06 2.04 7.41 -2.39 -0.02 2.02 16 41 H 0.08 3.01 5.48 -2.39 -0.01 3.00 16 42 H 0.06 2.56 8.12 -2.39 -0.02 2.54 16 Total: -1.00 -100.75 355.67 5.33 -95.41 By element: Atomic # 1 Polarization: 35.34 SS G_CDS: -0.32 Total: 35.01 kcal Atomic # 6 Polarization: 33.56 SS G_CDS: 3.98 Total: 37.54 kcal Atomic # 7 Polarization: -19.41 SS G_CDS: -2.42 Total: -21.83 kcal Atomic # 8 Polarization: -115.80 SS G_CDS: 0.60 Total: -115.21 kcal Atomic # 9 Polarization: -34.44 SS G_CDS: 3.50 Total: -30.93 kcal Total: -100.75 5.33 -95.41 kcal The number of atoms in the molecule is 42 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009700697.mol2 43 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 324.436 kcal (2) G-P(sol) polarization free energy of solvation -100.746 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 223.690 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.334 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.412 kcal (6) G-S(sol) free energy of system = (1) + (5) 229.024 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 43.23 seconds