Wall clock time and date at job start Mon Jan 13 2020 18:40:30 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 1.46496 * 1 3 3 C 1.46494 * 120.00094 * 2 1 4 4 C 1.50701 * 109.47548 * 89.99889 * 3 2 1 5 5 C 1.38206 * 119.99961 * 270.27510 * 4 3 2 6 6 C 1.38262 * 120.00022 * 179.97438 * 5 4 3 7 7 C 1.38214 * 120.00014 * 359.97438 * 6 5 4 8 8 C 1.38258 * 119.99826 * 359.97378 * 7 6 5 9 Xx 1.81005 * 119.99836 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.05916 * 81.64754 * 2 1 3 11 10 F 1.61000 * 89.99965 * 315.00187 * 9 8 7 12 11 F 1.60999 * 89.99572 * 135.00381 * 9 8 7 13 12 F 1.60995 * 89.99753 * 45.00351 * 9 8 7 14 13 F 1.61000 * 89.99784 * 225.00384 * 9 8 7 15 14 C 1.38217 * 119.99860 * 359.81934 * 8 7 6 16 15 C 1.34780 * 119.99568 * 179.97438 * 2 1 3 17 16 O 1.21290 * 119.99565 * 184.94046 * 16 2 1 18 17 C 1.50698 * 120.00379 * 4.94861 * 16 2 1 19 18 C 1.50703 * 115.54963 * 78.20992 * 18 16 2 20 19 O 1.21926 * 119.99642 * 66.17945 * 19 18 16 21 20 O 1.21920 * 120.00445 * 246.17623 * 19 18 16 22 21 C 1.53001 * 117.49968 * 223.92068 * 18 16 2 23 22 C 1.52992 * 117.49849 * 292.54439 * 18 16 2 24 23 H 1.09003 * 109.47329 * 95.53622 * 1 2 3 25 24 H 1.09006 * 109.47325 * 215.53857 * 1 2 3 26 25 H 1.09003 * 109.47336 * 335.53449 * 1 2 3 27 26 H 1.09008 * 109.46825 * 209.99927 * 3 2 1 28 27 H 1.08996 * 109.47300 * 329.99734 * 3 2 1 29 28 H 1.07998 * 119.99920 * 359.97438 * 5 4 3 30 29 H 1.07999 * 119.99894 * 179.97438 * 6 5 4 31 30 H 1.08000 * 119.99973 * 179.97438 * 7 6 5 32 31 H 1.07999 * 119.99595 * 179.97438 * 15 8 7 33 32 H 1.08992 * 117.49748 * 214.97813 * 22 18 16 34 33 H 1.08994 * 117.49767 * 0.02562 * 22 18 16 35 34 H 1.09007 * 117.49872 * 359.97438 * 23 18 16 36 35 H 1.08996 * 117.50388 * 145.01961 * 23 18 16 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 1.7038 1.4208 5 6 1.5246 2.4971 2.0742 6 6 1.7548 2.8959 3.3778 7 6 2.9088 2.5008 4.0279 8 6 3.8327 1.7063 3.3746 9 9 6.6898 0.7314 4.9817 10 9 5.5472 2.6888 4.7758 11 9 5.1412 -0.3100 3.6753 12 9 4.4821 0.8253 5.5356 13 9 6.2063 1.5535 2.9155 14 6 3.6005 1.3041 2.0727 15 6 2.1388 -1.1673 0.0005 16 8 3.3483 -1.1692 0.0910 17 6 1.3895 -2.4700 -0.1115 18 6 0.9256 -2.8359 -1.4979 19 8 1.7424 -3.0900 -2.3667 20 8 -0.2664 -2.8778 -1.7507 21 6 1.8129 -3.6105 0.8163 22 6 0.4949 -2.8735 1.0622 23 1 -0.3634 -0.0991 -1.0229 24 1 -0.3634 -0.8363 0.5974 25 1 -0.3634 0.9354 0.4256 26 1 3.1499 1.1382 -0.5139 27 1 1.6084 2.0283 -0.5138 28 1 0.6227 2.8055 1.5664 29 1 1.0329 3.5161 3.8883 30 1 3.0888 2.8126 5.0461 31 1 4.3224 0.6838 1.5623 32 1 1.7561 -4.6258 0.4240 33 1 2.6331 -3.4185 1.5080 34 1 0.4486 -2.1969 1.9156 35 1 -0.4290 -3.4040 0.8318 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300005947739.mol2 36 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 18:40:30 Heat of formation + Delta-G solvation = 231.960092 kcal Electronic energy + Delta-G solvation = -31134.872141 eV Core-core repulsion = 25721.563308 eV Total energy + Delta-G solvation = -5413.308833 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 326.095 amu Computer time = 31.68 seconds Orbital eigenvalues (eV) -44.39017 -44.25089 -44.19538 -44.10566 -43.53153 -41.80815 -40.90026 -39.43486 -36.94645 -36.78863 -34.93978 -33.41592 -32.39172 -28.73908 -27.63049 -25.44682 -23.89546 -23.57101 -23.00429 -21.55647 -19.43246 -18.28666 -17.96482 -17.47728 -17.11257 -16.86815 -16.34365 -15.84397 -15.73807 -15.50362 -15.24400 -15.16646 -14.98675 -14.90650 -14.78924 -14.56395 -14.35112 -14.18790 -14.17812 -14.08929 -14.01455 -13.90427 -13.88039 -13.62928 -13.60560 -13.37759 -13.33545 -12.95473 -12.77483 -12.52366 -12.29773 -12.16825 -11.94190 -11.40912 -11.37824 -10.97145 -10.72922 -10.56013 -10.42166 -10.35542 -9.90281 -9.67796 -5.26439 -4.80948 -3.06114 -0.66365 -0.48298 1.38737 1.72212 2.19257 2.55054 2.70033 2.98341 3.03349 3.37975 3.50708 3.58227 3.69071 3.80338 3.86811 3.99393 4.17282 4.28980 4.33541 4.40626 4.52991 4.53982 4.61448 4.72355 4.74694 4.80213 4.81796 4.96396 5.08015 5.11974 5.18476 5.50250 6.11801 7.01911 7.85939 8.25977 Molecular weight = 326.10amu Principal moments of inertia in cm(-1) A = 0.016891 B = 0.004418 C = 0.003981 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1657.271103 B = 6335.593471 C = 7031.019909 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.073 3.927 2 N -0.604 5.604 3 C 0.145 3.855 4 C -0.048 4.048 5 C -0.057 4.057 6 C -0.024 4.024 7 C -0.105 4.105 8 C 0.319 3.681 9 F -0.223 7.223 10 F -0.152 7.152 11 F -0.166 7.166 12 F -0.156 7.156 13 F -0.172 7.172 14 C -0.117 4.117 15 C 0.564 3.436 16 O -0.573 6.573 17 C -0.239 4.239 18 C 0.524 3.476 19 O -0.735 6.735 20 O -0.701 6.701 21 C -0.150 4.150 22 C -0.107 4.107 23 H 0.036 0.964 24 H 0.071 0.929 25 H 0.139 0.861 26 H 0.072 0.928 27 H 0.166 0.834 28 H 0.224 0.776 29 H 0.242 0.758 30 H 0.192 0.808 31 H 0.141 0.859 32 H 0.085 0.915 33 H 0.102 0.898 34 H 0.131 0.869 35 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.190 21.971 14.105 27.679 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 -0.068 4.068 2 N -0.336 5.336 3 C 0.024 3.976 4 C -0.050 4.050 5 C -0.075 4.075 6 C -0.040 4.040 7 C -0.123 4.123 8 C 0.315 3.685 9 F -0.223 7.223 10 F -0.150 7.150 11 F -0.165 7.165 12 F -0.155 7.155 13 F -0.171 7.171 14 C -0.136 4.136 15 C 0.352 3.648 16 O -0.452 6.452 17 C -0.244 4.244 18 C 0.360 3.640 19 O -0.653 6.653 20 O -0.617 6.617 21 C -0.188 4.188 22 C -0.144 4.144 23 H 0.055 0.945 24 H 0.090 0.910 25 H 0.157 0.843 26 H 0.091 0.909 27 H 0.183 0.817 28 H 0.240 0.760 29 H 0.258 0.742 30 H 0.209 0.791 31 H 0.159 0.841 32 H 0.104 0.896 33 H 0.120 0.880 34 H 0.149 0.851 35 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges -8.748 21.878 13.714 27.263 hybrid contribution 2.361 -1.472 0.245 2.793 sum -6.386 20.406 13.960 25.535 Atomic orbital electron populations 1.22190 0.76214 1.05951 1.02438 1.47836 1.08794 1.04046 1.72890 1.20832 0.99851 0.86077 0.90876 1.20651 0.89200 0.97721 0.97392 1.22407 0.99173 0.91455 0.94422 1.22291 0.90850 0.97434 0.93465 1.22454 0.89017 0.95421 1.05374 1.27896 0.54198 1.02405 0.84014 1.99999 1.96440 1.82194 1.43692 1.99915 1.89667 1.55152 1.70313 1.99927 1.98890 1.70741 1.46902 1.99916 1.74219 1.90588 1.50756 1.99924 1.95622 1.96820 1.24690 1.21829 0.99774 1.01456 0.90518 1.19442 0.86338 0.85082 0.73888 1.90593 1.15676 1.87835 1.51138 1.22650 1.07510 0.96355 0.97895 1.17655 0.85293 0.75946 0.85061 1.90640 1.61060 1.62073 1.51489 1.90581 1.21973 1.64445 1.84721 1.22841 0.99945 0.95641 1.00346 1.22972 0.93940 1.01741 0.95730 0.94489 0.91013 0.84304 0.90902 0.81689 0.75981 0.74208 0.79086 0.84118 0.89612 0.88005 0.85138 0.87775 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 749. 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 1.60 10.05 127.77 1.28 2.89 16 2 N -0.60 -17.19 2.86 -851.12 -2.43 -19.62 16 3 C 0.14 2.62 5.47 85.63 0.47 3.09 16 4 C -0.05 -0.62 5.46 -19.87 -0.11 -0.73 16 5 C -0.06 0.01 9.70 22.27 0.22 0.22 16 6 C -0.02 0.05 10.05 22.27 0.22 0.28 16 7 C -0.11 -0.95 8.62 22.27 0.19 -0.76 16 8 C 0.32 7.07 4.82 22.27 0.11 7.18 16 9 F -0.22 -10.38 16.66 44.97 0.75 -9.63 16 10 F -0.15 -5.03 15.31 44.97 0.69 -4.34 16 11 F -0.17 -7.18 15.31 44.97 0.69 -6.49 16 12 F -0.16 -5.40 15.31 44.97 0.69 -4.72 16 13 F -0.17 -6.93 15.31 44.97 0.69 -6.25 16 14 C -0.12 -2.69 8.14 22.27 0.18 -2.51 16 15 C 0.56 24.24 6.83 87.66 0.60 24.84 16 16 O -0.57 -28.19 15.81 -3.06 -0.05 -28.24 16 17 C -0.24 -11.51 1.44 -53.68 -0.08 -11.59 16 18 C 0.52 33.14 7.24 71.24 0.52 33.66 16 19 O -0.73 -54.05 18.00 19.04 0.34 -53.71 16 20 O -0.70 -45.77 17.61 19.06 0.34 -45.44 16 21 C -0.15 -6.46 9.84 30.59 0.30 -6.16 16 22 C -0.11 -3.87 7.80 30.59 0.24 -3.63 16 23 H 0.04 1.07 8.14 -2.39 -0.02 1.05 16 24 H 0.07 1.77 5.16 -2.38 -0.01 1.76 16 25 H 0.14 0.89 8.03 -2.39 -0.02 0.87 16 26 H 0.07 1.83 7.44 -2.38 -0.02 1.81 16 27 H 0.17 1.09 8.02 -2.39 -0.02 1.08 16 28 H 0.22 -2.29 8.06 -2.91 -0.02 -2.32 16 29 H 0.24 -3.23 8.06 -2.91 -0.02 -3.26 16 30 H 0.19 1.28 7.40 -2.91 -0.02 1.26 16 31 H 0.14 4.62 6.74 -2.91 -0.02 4.60 16 32 H 0.09 3.81 8.14 -2.39 -0.02 3.79 16 33 H 0.10 4.14 8.14 -2.39 -0.02 4.12 16 34 H 0.13 3.51 7.76 -2.38 -0.02 3.49 16 35 H 0.10 3.83 8.01 -2.39 -0.02 3.81 16 Total: -1.00 -115.16 326.73 5.59 -109.57 By element: Atomic # 1 Polarization: 22.31 SS G_CDS: -0.25 Total: 22.06 kcal Atomic # 6 Polarization: 42.65 SS G_CDS: 4.14 Total: 46.79 kcal Atomic # 7 Polarization: -17.19 SS G_CDS: -2.43 Total: -19.62 kcal Atomic # 8 Polarization: -128.01 SS G_CDS: 0.63 Total: -127.38 kcal Atomic # 9 Polarization: -34.92 SS G_CDS: 3.50 Total: -31.42 kcal Total: -115.16 5.59 -109.57 kcal The number of atoms in the molecule is 35 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. REAL300005947739.mol2 36 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 341.534 kcal (2) G-P(sol) polarization free energy of solvation -115.164 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.370 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.590 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.574 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.960 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.68 seconds