Wall clock time and date at job start Tue Jan 14 2020 12:50:53 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 1.21923 * 1 3 3 O 1.21922 * 119.99795 * 2 1 4 4 C 1.50702 * 119.99822 * 179.72063 * 2 1 3 5 5 C 1.52997 * 119.64845 * 224.27202 * 4 2 1 6 6 C 1.53000 * 130.39744 * 149.99574 * 4 2 1 7 7 H 1.09002 * 130.39712 * 0.02562 * 6 4 2 8 8 C 1.52996 * 90.10318 * 229.23767 * 6 4 2 9 9 H 1.09005 * 113.12990 * 115.22445 * 8 6 4 10 10 N 1.46499 * 113.13076 * 244.61452 * 8 6 4 11 11 C 1.34780 * 120.00288 * 204.99935 * 10 8 6 12 12 O 1.21593 * 119.99422 * 0.02562 * 11 10 8 13 13 N 1.34767 * 120.00379 * 180.02562 * 11 10 8 14 14 C 1.39946 * 120.00383 * 175.37385 * 13 11 10 15 15 C 1.38861 * 120.07397 * 215.36195 * 14 13 11 16 16 C 1.38107 * 119.93133 * 179.97438 * 15 14 13 17 17 C 1.38282 * 120.07096 * 359.97438 * 16 15 14 18 Xx 1.81003 * 119.93255 * 180.02562 * 17 16 15 19 18 F 9.67590 * 138.48907 * 206.46909 * 10 1 2 20 19 F 1.60996 * 90.00093 * 134.99908 * 18 17 16 21 20 F 1.61003 * 89.99712 * 315.00104 * 18 17 16 22 21 F 1.60997 * 89.99718 * 224.99928 * 18 17 16 23 22 F 1.61002 * 90.00087 * 44.99705 * 18 17 16 24 23 C 1.38279 * 120.14038 * 359.97438 * 17 16 15 25 24 C 1.38118 * 120.06664 * 359.79397 * 24 17 16 26 25 C 1.52999 * 119.73904 * 30.90749 * 4 2 1 27 26 H 1.08995 * 117.50131 * 345.32104 * 5 4 2 28 27 H 1.09007 * 117.49347 * 130.33880 * 5 4 2 29 28 H 0.97000 * 120.00332 * 25.01104 * 10 8 6 30 29 H 0.97001 * 120.00327 * 355.37900 * 13 11 10 31 30 H 1.08006 * 120.03308 * 359.95812 * 15 14 13 32 31 H 1.08002 * 119.96580 * 179.97438 * 16 15 14 33 32 H 1.08003 * 119.96618 * 180.02562 * 24 17 16 34 33 H 1.08007 * 120.03237 * 180.02562 * 25 24 17 35 34 H 1.09005 * 113.02753 * 253.66364 * 26 4 2 36 35 H 1.09002 * 113.23965 * 23.08194 * 26 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 3.1756 -1.4800 0.9354 6 6 3.3423 -1.6622 -0.5746 7 1 4.0623 -1.0479 -1.1153 8 6 2.7378 -2.8950 -1.2494 9 1 2.7672 -2.8450 -2.3379 10 7 3.2749 -4.1559 -0.7319 11 6 3.2581 -5.2621 -1.5017 12 8 2.7975 -5.2133 -2.6260 13 7 3.7517 -6.4222 -1.0254 14 6 3.6469 -7.5921 -1.7862 15 6 3.4386 -8.8135 -1.1593 16 6 3.3351 -9.9662 -1.9130 17 6 3.4382 -9.9048 -3.2906 18 9 3.1820 -12.7637 -5.1500 19 9 2.3231 -10.6594 -5.3044 20 9 4.2794 -12.1760 -3.2450 21 9 4.5742 -10.9637 -5.1496 22 9 2.0283 -11.8717 -3.3998 23 6 3.6445 -8.6900 -3.9180 24 6 3.7441 -7.5330 -3.1702 25 6 1.3650 -2.5356 -0.6700 26 1 3.6000 -0.5818 1.3839 27 1 3.2057 -2.3752 1.5567 28 1 3.6425 -4.1948 0.1649 29 1 4.1796 -6.4463 -0.1553 30 1 3.3579 -8.8621 -0.0833 31 1 3.1736 -10.9165 -1.4259 32 1 3.7241 -8.6453 -4.9942 33 1 3.9049 -6.5844 -3.6609 34 1 0.9939 -3.2735 0.0413 35 1 0.6292 -2.2867 -1.4347 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300013477314.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:50:53 Heat of formation + Delta-G solvation = 275.291124 kcal Electronic energy + Delta-G solvation = -30634.841916 eV Core-core repulsion = 25029.760006 eV Total energy + Delta-G solvation = -5605.081910 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 339.091 amu Computer time = 11.39 seconds Orbital eigenvalues (eV) -44.53718 -44.29436 -43.77638 -43.67629 -43.55564 -42.33029 -41.53228 -40.11028 -38.72681 -36.13916 -35.09282 -34.84991 -32.84947 -30.97757 -29.69502 -26.53072 -24.71492 -23.88382 -23.34559 -22.25042 -21.22679 -19.91177 -19.18849 -18.69134 -17.40980 -17.02184 -16.83581 -16.53493 -16.32589 -15.88161 -15.74748 -15.59547 -15.40333 -15.29738 -15.08246 -15.01915 -14.77239 -14.65733 -14.42509 -14.26637 -14.13975 -13.96287 -13.75060 -13.63654 -13.48988 -13.36254 -13.34529 -13.31445 -13.18080 -12.92874 -12.45642 -12.36221 -12.11451 -11.89743 -11.55373 -11.31225 -11.05324 -10.72202 -10.48091 -10.32957 -10.28586 -10.20341 -9.70542 -9.51241 -5.20878 -4.79967 -2.94873 -0.71840 -0.38250 1.20503 1.67396 2.12000 2.17372 2.77336 2.90472 3.08029 3.09875 3.38981 3.41828 3.49189 3.53722 3.94833 4.06265 4.07051 4.20053 4.24992 4.45653 4.47958 4.51190 4.63255 4.77807 4.79153 4.80105 4.89039 5.04607 5.19637 5.23703 5.28490 5.44517 5.76902 6.83299 7.29108 7.99580 8.34615 Molecular weight = 339.09amu Principal moments of inertia in cm(-1) A = 0.030650 B = 0.002118 C = 0.002089 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 913.332745 B =13215.610885 C =13399.956050 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.738 6.738 2 C 0.502 3.498 3 O -0.741 6.741 4 C -0.261 4.261 5 C -0.068 4.068 6 C -0.167 4.167 7 H 0.114 0.886 8 C 0.209 3.791 9 H 0.113 0.887 10 N -0.699 5.699 11 C 0.705 3.295 12 O -0.603 6.603 13 N -0.657 5.657 14 C 0.198 3.802 15 C -0.061 4.061 16 C -0.081 4.081 17 C 0.330 3.670 18 F -0.077 7.077 19 F -0.228 7.228 20 F -0.242 7.242 21 F -0.209 7.209 22 F -0.118 7.118 23 C -0.091 4.091 24 C -0.075 4.075 25 C -0.084 4.084 26 H 0.100 0.900 27 H 0.133 0.867 28 H 0.420 0.580 29 H 0.441 0.559 30 H 0.231 0.769 31 H 0.198 0.802 32 H 0.175 0.825 33 H 0.182 0.818 34 H 0.089 0.911 35 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.252 -24.742 3.321 28.263 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 -0.656 6.656 2 C 0.342 3.658 3 O -0.660 6.660 4 C -0.263 4.263 5 C -0.104 4.104 6 C -0.187 4.187 7 H 0.132 0.868 8 C 0.103 3.897 9 H 0.131 0.869 10 N -0.353 5.353 11 C 0.406 3.594 12 O -0.482 6.482 13 N -0.307 5.307 14 C 0.100 3.900 15 C -0.080 4.080 16 C -0.099 4.099 17 C 0.324 3.676 18 F -0.076 7.076 19 F -0.226 7.226 20 F -0.241 7.241 21 F -0.207 7.207 22 F -0.117 7.117 23 C -0.110 4.110 24 C -0.095 4.095 25 C -0.123 4.123 26 H 0.118 0.882 27 H 0.151 0.849 28 H 0.259 0.741 29 H 0.283 0.717 30 H 0.247 0.753 31 H 0.215 0.785 32 H 0.192 0.808 33 H 0.199 0.801 34 H 0.107 0.893 35 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges 12.639 -24.169 2.392 27.379 hybrid contribution -0.138 -0.568 -0.571 0.817 sum 12.502 -24.737 1.820 27.776 Atomic orbital electron populations 1.90557 1.20117 1.91466 1.63465 1.18302 0.85664 0.87244 0.74554 1.90558 1.74511 1.37163 1.63735 1.24043 0.92681 0.99494 1.10123 1.22591 0.93966 1.03834 0.90056 1.23921 0.98491 0.98908 0.97348 0.86769 1.21187 0.90587 0.79265 0.98649 0.86915 1.44767 1.64630 1.06961 1.18962 1.16000 0.78389 0.80762 0.84229 1.90978 1.52942 1.84330 1.19944 1.42296 1.60881 1.04133 1.23359 1.17955 0.94584 0.87024 0.90481 1.21443 0.99445 0.84604 1.02529 1.21838 0.98901 1.03522 0.85666 1.27406 1.14759 0.48918 0.76530 1.99964 1.75139 1.38140 1.94399 1.99932 1.95284 1.73773 1.53638 1.99926 1.32627 1.96463 1.95067 1.99914 1.72144 1.51586 1.97096 1.99949 1.71114 1.79041 1.61565 1.21620 0.99050 0.84861 1.05428 1.21544 0.99892 0.95192 0.92892 1.22358 0.97227 0.94030 0.98658 0.88194 0.84913 0.74124 0.71680 0.75292 0.78539 0.80826 0.80131 0.89294 0.92159 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 237. 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 -0.74 -53.45 17.80 19.05 0.34 -53.11 16 2 C 0.50 32.65 7.88 71.24 0.56 33.21 16 3 O -0.74 -52.83 17.94 19.05 0.34 -52.49 16 4 C -0.26 -11.54 3.55 -52.93 -0.19 -11.73 16 5 C -0.07 -2.11 9.99 30.59 0.31 -1.80 16 6 C -0.17 -5.26 7.76 -10.79 -0.08 -5.34 16 7 H 0.11 3.63 8.14 -2.39 -0.02 3.61 16 8 C 0.21 5.46 4.19 45.08 0.19 5.65 16 9 H 0.11 3.17 7.48 -2.38 -0.02 3.15 16 10 N -0.70 -10.03 5.32 -457.37 -2.43 -12.46 16 11 C 0.71 9.77 8.41 179.06 1.51 11.27 16 12 O -0.60 -13.70 13.38 -4.01 -0.05 -13.76 16 13 N -0.66 -2.09 5.34 -317.18 -1.69 -3.79 16 14 C 0.20 0.86 6.30 38.15 0.24 1.10 16 15 C -0.06 0.07 9.97 22.39 0.22 0.30 16 16 C -0.08 -0.45 8.61 22.25 0.19 -0.25 16 17 C 0.33 4.89 4.82 22.29 0.11 5.00 16 18 F -0.08 -2.63 16.66 44.97 0.75 -1.89 16 19 F -0.23 -7.01 15.31 44.97 0.69 -6.33 16 20 F -0.24 -6.67 15.30 44.97 0.69 -5.98 16 21 F -0.21 -6.31 15.30 44.97 0.69 -5.62 16 22 F -0.12 -3.07 15.31 44.97 0.69 -2.38 16 23 C -0.09 -1.15 8.61 22.25 0.19 -0.96 16 24 C -0.08 -0.73 8.69 22.39 0.19 -0.53 16 25 C -0.08 -3.00 7.42 30.69 0.23 -2.77 16 26 H 0.10 3.44 8.14 -2.39 -0.02 3.43 16 27 H 0.13 2.62 7.89 -2.38 -0.02 2.60 16 28 H 0.42 2.94 8.38 -92.71 -0.78 2.16 16 29 H 0.44 -2.45 8.84 -92.71 -0.82 -3.27 16 30 H 0.23 -2.52 8.06 -2.91 -0.02 -2.54 16 31 H 0.20 0.60 7.39 -2.91 -0.02 0.58 16 32 H 0.17 2.43 7.39 -2.91 -0.02 2.40 16 33 H 0.18 2.24 6.23 -2.91 -0.02 2.23 16 34 H 0.09 2.73 8.12 -2.38 -0.02 2.71 16 35 H 0.06 2.51 8.14 -2.39 -0.02 2.49 16 Total: -1.00 -106.99 328.06 1.87 -105.12 By element: Atomic # 1 Polarization: 21.35 SS G_CDS: -1.80 Total: 19.55 kcal Atomic # 6 Polarization: 29.47 SS G_CDS: 3.67 Total: 33.14 kcal Atomic # 7 Polarization: -12.12 SS G_CDS: -4.13 Total: -16.25 kcal Atomic # 8 Polarization: -119.98 SS G_CDS: 0.63 Total: -119.36 kcal Atomic # 9 Polarization: -25.70 SS G_CDS: 3.50 Total: -22.20 kcal Total: -106.99 1.87 -105.12 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. REAL300013477314.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 380.406 kcal (2) G-P(sol) polarization free energy of solvation -106.989 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 273.418 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.874 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.115 kcal (6) G-S(sol) free energy of system = (1) + (5) 275.291 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.39 seconds