Wall clock time and date at job start Mon Jan 13 2020 17:32:58 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 O 2 2 C 1.21928 * 1 3 3 O 1.21924 * 119.99860 * 2 1 4 4 C 1.50695 * 119.99621 * 179.72587 * 2 1 3 5 5 C 1.52996 * 109.47625 * 353.50910 * 4 2 1 6 6 C 1.52998 * 110.01509 * 299.11376 * 5 4 2 7 7 C 1.50702 * 109.47175 * 297.46331 * 6 5 4 8 8 O 1.21294 * 119.99768 * 354.15913 * 7 6 5 9 9 N 1.34774 * 120.00265 * 174.15790 * 7 6 5 10 10 C 1.39930 * 119.99735 * 186.63331 * 9 7 6 11 11 C 1.38850 * 120.07293 * 33.13524 * 10 9 7 12 12 C 1.38126 * 119.92888 * 180.02562 * 11 10 9 13 13 C 1.38265 * 120.07529 * 0.02562 * 12 11 10 14 14 C 1.38305 * 120.13578 * 0.02562 * 13 12 11 15 Xx 1.81001 * 119.96512 * 179.97438 * 14 13 12 16 15 F 9.04212 * 131.81292 * 83.71794 * 6 1 2 17 16 F 1.61007 * 89.99712 * 314.99944 * 15 14 13 18 17 F 1.60996 * 90.00113 * 134.99649 * 15 14 13 19 18 F 1.61002 * 89.99883 * 44.99643 * 15 14 13 20 19 F 1.60995 * 89.99875 * 224.99664 * 15 14 13 21 20 C 1.38095 * 120.07154 * 359.67252 * 14 13 12 22 21 C 1.54264 * 110.03281 * 60.55232 * 5 4 2 23 22 C 1.54888 * 104.19708 * 95.67564 * 22 5 4 24 23 C 1.54892 * 102.74697 * 37.94547 * 23 22 5 25 24 C 1.53874 * 110.03259 * 177.72130 * 5 4 2 26 25 H 1.09008 * 109.47280 * 113.50933 * 4 2 1 27 26 H 1.09000 * 109.47158 * 233.50253 * 4 2 1 28 27 H 1.08998 * 109.47551 * 57.46412 * 6 5 4 29 28 H 1.09006 * 109.47026 * 177.47028 * 6 5 4 30 29 H 0.96998 * 120.00005 * 6.63960 * 9 7 6 31 30 H 1.08000 * 120.03001 * 359.97340 * 11 10 9 32 31 H 1.07998 * 119.96783 * 179.97438 * 12 11 10 33 32 H 1.07995 * 119.93499 * 179.97438 * 13 12 11 34 33 H 1.08005 * 120.03245 * 180.02562 * 21 14 13 35 34 H 1.09002 * 110.48770 * 214.35707 * 22 5 4 36 35 H 1.09005 * 110.48500 * 337.00196 * 22 5 4 37 36 H 1.09002 * 110.75809 * 156.25626 * 23 22 5 38 37 H 1.09000 * 110.75648 * 279.62618 * 23 22 5 39 38 H 1.09000 * 110.48579 * 80.73720 * 24 23 22 40 39 H 1.09007 * 110.48503 * 203.37833 * 24 23 22 41 40 H 1.08989 * 110.03610 * 359.97438 * 25 5 4 42 41 H 1.09004 * 110.03119 * 121.43486 * 25 5 4 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 0.9865 -2.4626 0.1748 6 6 0.2416 -2.3264 1.5043 7 6 1.2255 -2.4124 2.6425 8 8 2.3891 -2.6727 2.4200 9 7 0.8125 -2.2000 3.9078 10 6 1.7466 -2.1421 4.9481 11 6 3.0141 -1.6244 4.7171 12 6 3.9339 -1.5691 5.7461 13 6 3.5939 -2.0291 7.0049 14 6 2.3326 -2.5463 7.2379 15 9 1.4999 -3.6785 10.3557 16 9 3.3059 -3.9129 8.9852 17 9 0.4795 -2.3828 8.7895 18 9 2.5574 -1.8362 9.5429 19 9 1.2280 -4.4595 8.2317 20 6 1.4063 -2.5986 6.2150 21 6 -0.0180 -2.4758 -0.9959 22 6 0.5827 -3.4903 -2.0004 23 6 1.1613 -4.5877 -1.0729 24 6 1.7364 -3.8053 0.1259 25 1 2.5094 -1.4194 -0.9356 26 1 2.6837 -1.3102 0.8324 27 1 -0.2694 -1.3642 1.5376 28 1 -0.4898 -3.1296 1.5949 29 1 -0.1321 -2.0874 4.0972 30 1 3.2806 -1.2661 3.7338 31 1 4.9201 -1.1669 5.5671 32 1 4.3150 -1.9852 7.8076 33 1 0.4214 -3.0023 6.3977 34 1 -0.9973 -2.8112 -0.6546 35 1 -0.0888 -1.4869 -1.4489 36 1 -0.1937 -3.9004 -2.6462 37 1 1.3733 -3.0273 -2.5909 38 1 0.3724 -5.2642 -0.7441 39 1 1.9511 -5.1401 -1.5822 40 1 2.8027 -3.6324 -0.0184 41 1 1.5688 -4.3604 1.0489 RHF calculation, no. of doubly occupied orbitals= 68 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674681.mol2 42 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 17:32:58 Heat of formation + Delta-G solvation = 198.888970 kcal Electronic energy + Delta-G solvation = -34854.179866 eV Core-core repulsion = 29128.361723 eV Total energy + Delta-G solvation = -5725.818143 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 12.47 seconds Orbital eigenvalues (eV) -44.57342 -44.32154 -43.91027 -43.74142 -43.45043 -42.30226 -40.94572 -39.59816 -38.37151 -36.22871 -34.77686 -33.07193 -32.56933 -31.44719 -29.49643 -29.05849 -26.19974 -24.29748 -24.04997 -21.80095 -21.47628 -20.40008 -19.48901 -18.74854 -18.07729 -17.80852 -17.09811 -16.65170 -16.36345 -16.19008 -15.81018 -15.54976 -15.42906 -15.28004 -15.16004 -15.10106 -14.97929 -14.81596 -14.79422 -14.34992 -14.24188 -14.04576 -13.96680 -13.95687 -13.77893 -13.61964 -13.48383 -13.34948 -13.31627 -13.07413 -12.92009 -12.68838 -12.50920 -12.11394 -11.96475 -11.93363 -11.80578 -11.67472 -11.51771 -11.30223 -11.27702 -11.07591 -10.92429 -10.71704 -10.09658 -9.96972 -9.82781 -9.28054 -5.25185 -4.81160 -3.13604 -0.71442 -0.55470 1.29945 1.62210 1.97250 2.78965 3.12279 3.18106 3.24058 3.40996 3.58886 3.70455 3.80947 3.87098 4.01269 4.17674 4.37765 4.39074 4.42674 4.53156 4.64442 4.68003 4.71682 4.72781 4.81031 4.82082 4.92268 4.94055 5.05277 5.08696 5.18547 5.20817 5.26247 5.35169 5.42258 5.56506 5.61985 5.78895 6.05770 6.84466 8.17760 8.50939 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.017518 B = 0.002744 C = 0.002619 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1597.934114 B =10203.102737 C =10689.896472 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.703 6.703 2 C 0.472 3.528 3 O -0.761 6.761 4 C -0.159 4.159 5 C -0.020 4.020 6 C -0.132 4.132 7 C 0.525 3.475 8 O -0.519 6.519 9 N -0.662 5.662 10 C 0.216 3.784 11 C -0.113 4.113 12 C -0.010 4.010 13 C -0.119 4.119 14 C 0.377 3.623 15 F -0.075 7.075 16 F -0.198 7.198 17 F -0.269 7.269 18 F -0.206 7.206 19 F -0.119 7.119 20 C -0.154 4.154 21 C -0.107 4.107 22 C -0.126 4.126 23 C -0.117 4.117 24 C -0.097 4.097 25 H 0.053 0.947 26 H 0.072 0.928 27 H 0.100 0.900 28 H 0.128 0.872 29 H 0.435 0.565 30 H 0.163 0.837 31 H 0.227 0.773 32 H 0.196 0.804 33 H 0.189 0.811 34 H 0.072 0.928 35 H 0.042 0.958 36 H 0.079 0.921 37 H 0.049 0.951 38 H 0.080 0.920 39 H 0.072 0.928 40 H 0.052 0.948 41 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.633 -11.692 7.701 14.464 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 O -0.620 6.620 2 C 0.312 3.688 3 O -0.682 6.682 4 C -0.198 4.198 5 C -0.021 4.021 6 C -0.172 4.172 7 C 0.315 3.685 8 O -0.394 6.394 9 N -0.308 5.308 10 C 0.119 3.881 11 C -0.133 4.133 12 C -0.027 4.027 13 C -0.137 4.137 14 C 0.371 3.629 15 F -0.074 7.074 16 F -0.197 7.197 17 F -0.267 7.267 18 F -0.205 7.205 19 F -0.118 7.118 20 C -0.174 4.174 21 C -0.145 4.145 22 C -0.163 4.163 23 C -0.155 4.155 24 C -0.135 4.135 25 H 0.071 0.929 26 H 0.091 0.909 27 H 0.118 0.882 28 H 0.146 0.854 29 H 0.275 0.725 30 H 0.180 0.820 31 H 0.244 0.756 32 H 0.213 0.787 33 H 0.206 0.794 34 H 0.090 0.910 35 H 0.061 0.939 36 H 0.098 0.902 37 H 0.067 0.933 38 H 0.099 0.901 39 H 0.091 0.909 40 H 0.071 0.929 41 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 4.190 -11.515 7.380 14.304 hybrid contribution -0.900 -0.002 1.357 1.628 sum 3.290 -11.517 8.737 14.825 Atomic orbital electron populations 1.90493 1.18618 1.91144 1.61751 1.19201 0.86620 0.88039 0.74935 1.90588 1.74946 1.38213 1.64409 1.22454 0.99434 0.96711 1.01243 1.20573 0.94163 0.93826 0.93505 1.22026 0.97861 1.06402 0.90877 1.21362 0.90174 0.73739 0.83223 1.90670 1.19445 1.45628 1.83659 1.43780 1.11418 1.70988 1.04662 1.17304 0.91613 0.94824 0.84409 1.22061 0.92094 0.96483 1.02684 1.21757 1.01919 0.94799 0.84218 1.22214 0.93839 0.97614 1.00028 1.26888 0.92085 1.03190 0.40734 1.99963 1.90034 1.47917 1.69524 1.99933 1.37612 1.89743 1.92376 1.99925 1.90910 1.37738 1.98121 1.99913 1.86896 1.50951 1.82697 1.99949 1.27949 1.85184 1.98746 1.21264 1.04642 1.04575 0.86898 1.22400 0.97859 0.98848 0.95360 1.22543 0.99928 0.96327 0.97509 1.22389 1.00513 0.97014 0.95544 1.22163 0.98965 0.93721 0.98616 0.92857 0.90933 0.88177 0.85418 0.72500 0.81985 0.75644 0.78706 0.79413 0.90965 0.93917 0.90206 0.93255 0.90113 0.90938 0.92927 0.91353 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 211. 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 O -0.70 -42.86 12.90 19.03 0.25 -42.62 16 2 C 0.47 28.27 7.17 71.23 0.51 28.78 16 3 O -0.76 -53.09 18.00 19.04 0.34 -52.75 16 4 C -0.16 -7.28 4.35 29.85 0.13 -7.15 16 5 C -0.02 -0.70 0.33 -51.46 -0.02 -0.72 16 6 C -0.13 -3.99 4.28 29.85 0.13 -3.86 16 7 C 0.52 14.03 6.64 87.66 0.58 14.61 16 8 O -0.52 -15.60 10.20 -3.07 -0.03 -15.63 16 9 N -0.66 -12.79 5.34 -303.49 -1.62 -14.41 16 10 C 0.22 3.83 6.28 38.15 0.24 4.07 16 11 C -0.11 -1.88 8.66 22.39 0.19 -1.68 16 12 C -0.01 -0.09 10.04 22.25 0.22 0.13 16 13 C -0.12 -1.55 8.62 22.29 0.19 -1.35 16 14 C 0.38 7.52 4.82 22.25 0.11 7.63 16 15 F -0.07 -2.71 16.66 44.97 0.75 -1.96 16 16 F -0.20 -5.96 15.32 44.97 0.69 -5.27 16 17 F -0.27 -9.03 15.29 44.97 0.69 -8.34 16 18 F -0.21 -6.57 15.30 44.97 0.69 -5.88 16 19 F -0.12 -3.60 15.33 44.97 0.69 -2.91 16 20 C -0.15 -2.65 8.53 22.39 0.19 -2.46 16 21 C -0.11 -3.78 5.12 31.67 0.16 -3.62 16 22 C -0.13 -3.49 6.91 31.89 0.22 -3.27 16 23 C -0.12 -2.73 6.83 31.67 0.22 -2.52 16 24 C -0.10 -2.74 4.63 31.32 0.15 -2.59 16 25 H 0.05 2.44 8.14 -2.38 -0.02 2.42 16 26 H 0.07 3.26 5.98 -2.39 -0.01 3.25 16 27 H 0.10 3.77 5.82 -2.39 -0.01 3.76 16 28 H 0.13 2.77 8.10 -2.38 -0.02 2.75 16 29 H 0.43 5.96 8.82 -92.71 -0.82 5.14 16 30 H 0.16 3.43 6.45 -2.91 -0.02 3.41 16 31 H 0.23 0.23 8.06 -2.91 -0.02 0.21 16 32 H 0.20 2.01 7.39 -2.91 -0.02 1.98 16 33 H 0.19 2.94 7.39 -2.91 -0.02 2.92 16 34 H 0.07 2.25 7.82 -2.39 -0.02 2.23 16 35 H 0.04 1.94 5.86 -2.38 -0.01 1.92 16 36 H 0.08 1.86 8.14 -2.39 -0.02 1.84 16 37 H 0.05 1.48 8.14 -2.39 -0.02 1.46 16 38 H 0.08 1.56 8.14 -2.39 -0.02 1.54 16 39 H 0.07 1.50 8.14 -2.38 -0.02 1.48 16 40 H 0.05 1.61 7.67 -2.39 -0.02 1.59 16 41 H 0.07 1.75 6.71 -2.38 -0.02 1.73 16 Total: -1.00 -88.69 344.32 4.55 -84.14 By element: Atomic # 1 Polarization: 40.77 SS G_CDS: -1.11 Total: 39.65 kcal Atomic # 6 Polarization: 22.77 SS G_CDS: 3.22 Total: 25.99 kcal Atomic # 7 Polarization: -12.79 SS G_CDS: -1.62 Total: -14.41 kcal Atomic # 8 Polarization: -111.55 SS G_CDS: 0.56 Total: -111.00 kcal Atomic # 9 Polarization: -27.88 SS G_CDS: 3.50 Total: -24.38 kcal Total: -88.69 4.55 -84.14 kcal The number of atoms in the molecule is 41 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. REAL300000674681.mol2 42 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 283.029 kcal (2) G-P(sol) polarization free energy of solvation -88.689 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.340 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.549 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -84.140 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.889 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.48 seconds