Wall clock time and date at job start Mon Jan 13 2020 19:30:07 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 C 1.53007 * 1 3 3 C 1.53002 * 109.47091 * 2 1 4 4 C 1.52995 * 109.46976 * 120.00162 * 2 1 3 5 5 C 1.53000 * 109.47049 * 174.78944 * 4 2 1 6 6 C 1.50701 * 109.47155 * 184.99868 * 5 4 2 7 7 O 1.21918 * 119.99947 * 0.02562 * 6 5 4 8 8 O 1.21927 * 119.99656 * 179.97438 * 6 5 4 9 9 N 1.46497 * 109.47197 * 294.78938 * 4 2 1 10 10 S 1.65594 * 120.00252 * 100.40421 * 9 4 2 11 11 O 1.42101 * 106.40570 * 177.65307 * 10 9 4 12 12 O 1.42104 * 106.40126 * 310.56769 * 10 9 4 13 13 C 1.76203 * 107.22034 * 64.11127 * 10 9 4 14 14 C 1.38234 * 119.99819 * 270.27630 * 13 10 9 15 15 C 1.38230 * 119.99607 * 180.02562 * 14 13 10 16 16 C 1.38228 * 120.00506 * 359.97150 * 15 14 13 17 Xx 1.81003 * 120.00363 * 179.97438 * 16 15 14 18 17 F 9.91445 * 92.88718 * 140.06972 * 2 1 3 19 18 F 1.61001 * 89.99924 * 135.00253 * 17 16 15 20 19 F 1.61001 * 90.00075 * 315.00253 * 17 16 15 21 20 F 1.61002 * 90.00081 * 225.00290 * 17 16 15 22 21 F 1.60995 * 89.99713 * 45.00471 * 17 16 15 23 22 C 1.38235 * 119.99703 * 359.96415 * 16 15 14 24 23 C 1.38234 * 119.99561 * 90.00100 * 13 10 9 25 24 H 1.09001 * 109.47114 * 67.34020 * 1 2 3 26 25 H 1.09005 * 109.46836 * 187.33184 * 1 2 3 27 26 H 1.08994 * 109.46919 * 307.33280 * 1 2 3 28 27 H 1.09001 * 109.47016 * 240.00050 * 2 1 3 29 28 H 1.08998 * 109.46608 * 59.99628 * 3 2 1 30 29 H 1.08999 * 109.47204 * 179.97438 * 3 2 1 31 30 H 1.09003 * 109.47075 * 300.00491 * 3 2 1 32 31 H 1.08996 * 109.47734 * 54.78959 * 4 2 1 33 32 H 1.09005 * 109.47106 * 304.99984 * 5 4 2 34 33 H 1.09000 * 109.47203 * 64.99709 * 5 4 2 35 34 H 0.97005 * 119.99865 * 280.40201 * 9 4 2 36 35 H 1.08004 * 120.00177 * 359.97438 * 14 13 10 37 36 H 1.08005 * 119.99613 * 179.97438 * 15 14 13 38 37 H 1.08004 * 120.00223 * 180.02562 * 23 16 15 39 38 H 1.07997 * 120.00319 * 0.20933 * 24 13 10 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 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 3.5644 -0.8357 1.1854 6 6 4.0561 -1.6523 2.3527 7 8 3.2610 -2.1014 3.1605 8 8 5.2490 -1.8644 2.4888 9 7 1.6568 0.0379 2.4421 10 16 0.3484 -0.4355 3.3399 11 8 0.2744 0.4573 4.4430 12 8 -0.7196 -0.6274 2.4224 13 6 0.7213 -2.0226 4.0085 14 6 0.3965 -3.1645 3.3004 15 6 0.6886 -4.4095 3.8252 16 6 1.3058 -4.5127 5.0577 17 9 2.0295 -7.5930 6.3556 18 9 3.1544 -5.6247 6.1597 19 9 0.2207 -6.6613 5.3307 20 9 1.1173 -5.6733 7.1757 21 9 2.2578 -6.6126 4.3147 22 6 1.6317 -3.3707 5.7652 23 6 1.3436 -2.1254 5.2386 24 1 -0.3633 0.3959 -0.9483 25 1 -0.3633 -1.0193 0.1312 26 1 -0.3633 0.6232 0.8171 27 1 1.8934 -0.5138 -0.8900 28 1 1.6766 1.9563 0.8900 29 1 3.1301 1.4425 0.0005 30 1 1.6766 1.9564 -0.8900 31 1 1.6025 -1.7184 1.2971 32 1 3.8536 -1.3225 0.2540 33 1 4.0056 0.1601 1.2271 34 1 2.1695 0.8179 2.7060 35 1 -0.0861 -3.0839 2.3376 36 1 0.4345 -5.3017 3.2722 37 1 2.1144 -3.4512 6.7280 38 1 1.5983 -1.2332 5.7912 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300008114680.mol2 39 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 19:30:07 Heat of formation + Delta-G solvation = 195.260079 kcal Electronic energy + Delta-G solvation = -35752.220815 eV Core-core repulsion = 29924.941506 eV Total energy + Delta-G solvation = -5827.279308 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 17.62 seconds Orbital eigenvalues (eV) -43.77514 -41.68258 -40.68642 -40.17341 -40.14069 -40.11986 -40.07377 -40.02968 -38.94351 -38.54277 -37.25351 -34.18684 -32.68481 -32.56219 -32.22155 -28.03259 -26.40686 -24.12543 -23.98864 -22.75334 -21.69843 -21.11529 -19.66729 -19.29398 -19.14841 -18.99435 -18.60365 -17.57351 -16.79063 -16.52278 -16.23766 -15.94969 -15.53253 -15.33911 -14.94608 -14.87118 -14.51660 -14.15021 -14.10602 -13.69011 -13.55896 -13.44364 -13.36676 -13.02512 -12.82957 -12.67790 -12.63039 -12.41273 -12.17181 -12.12209 -11.77300 -11.67532 -11.34193 -11.20917 -11.05088 -10.98528 -10.72091 -10.57979 -10.53317 -10.33304 -10.11152 -10.02907 -9.81595 -9.69203 -9.32806 -8.70345 -8.57719 -5.80430 -2.85509 -1.26155 -0.98735 -0.55622 -0.24934 -0.15892 0.78687 1.37858 1.97421 2.08080 2.36688 2.85317 2.98466 3.17432 3.29749 3.31590 3.51066 3.62735 3.66823 3.68905 3.94396 4.07436 4.12631 4.24511 4.29502 4.36880 4.47726 4.56358 4.57961 4.62005 5.00493 5.09501 5.17674 5.28712 5.32577 5.44256 5.46999 5.63529 5.77828 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014359 B = 0.004141 C = 0.003763 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1949.517121 B = 6759.887585 C = 7438.297715 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.182 4.182 2 C -0.037 4.037 3 C -0.186 4.186 4 C 0.100 3.900 5 C 0.007 3.993 6 C 0.525 3.475 7 O -0.246 6.246 8 O -0.209 6.209 9 N -1.007 6.007 10 S 2.736 3.264 11 O -0.943 6.943 12 O -0.913 6.913 13 C -0.705 4.705 14 C 0.042 3.958 15 C -0.177 4.177 16 C 0.476 3.524 17 F -0.280 7.280 18 F -0.594 7.594 19 F -0.595 7.595 20 F -0.599 7.599 21 F -0.583 7.583 22 C -0.183 4.183 23 C 0.044 3.956 24 H 0.093 0.907 25 H 0.076 0.924 26 H 0.065 0.935 27 H 0.168 0.832 28 H 0.070 0.930 29 H 0.107 0.893 30 H 0.082 0.918 31 H 0.166 0.834 32 H 0.265 0.735 33 H 0.266 0.734 34 H 0.460 0.540 35 H 0.233 0.767 36 H 0.130 0.870 37 H 0.116 0.884 38 H 0.209 0.791 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.321 53.705 -41.471 68.147 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 -0.239 4.239 2 C -0.057 4.057 3 C -0.243 4.243 4 C -0.012 4.012 5 C -0.033 4.033 6 C 0.335 3.665 7 O -0.140 6.140 8 O -0.104 6.104 9 N -0.784 5.784 10 S 2.818 3.182 11 O -0.933 6.933 12 O -0.903 6.903 13 C -0.784 4.784 14 C 0.025 3.975 15 C -0.196 4.196 16 C 0.466 3.534 17 F -0.280 7.280 18 F -0.592 7.592 19 F -0.590 7.590 20 F -0.596 7.596 21 F -0.581 7.581 22 C -0.202 4.202 23 C 0.025 3.975 24 H 0.112 0.888 25 H 0.095 0.905 26 H 0.084 0.916 27 H 0.186 0.814 28 H 0.089 0.911 29 H 0.126 0.874 30 H 0.101 0.899 31 H 0.183 0.817 32 H 0.281 0.719 33 H 0.281 0.719 34 H 0.305 0.695 35 H 0.250 0.750 36 H 0.148 0.852 37 H 0.134 0.866 38 H 0.226 0.774 Dipole moment (debyes) X Y Z Total from point charges 5.777 53.549 -40.834 67.589 hybrid contribution 1.006 -3.456 2.518 4.392 sum 6.783 50.093 -38.316 63.431 Atomic orbital electron populations 1.22575 0.92024 1.05042 1.04244 1.22553 0.96174 0.97175 0.89784 1.22468 1.04054 0.92765 1.05003 1.23906 0.91092 0.99440 0.86737 1.28608 0.91525 0.99229 0.83976 1.23301 0.87271 0.75277 0.80648 1.91666 1.55937 1.44753 1.21608 1.91496 1.19803 1.55616 1.43503 1.56748 1.49050 1.38846 1.33768 1.01555 0.73170 0.70645 0.72795 1.93677 1.84813 1.61631 1.53167 1.93735 1.49114 1.85182 1.62225 1.31581 1.17010 1.23277 1.06566 1.21376 0.91219 0.84324 1.00629 1.21888 1.01723 1.02086 0.93891 1.25640 0.88850 0.51869 0.87025 1.99919 1.96581 1.35766 1.95725 1.99875 1.84266 1.76866 1.98178 1.99884 1.74161 1.86181 1.98811 1.99894 1.99783 1.82101 1.77834 1.99892 1.85257 1.91525 1.81460 1.21718 1.05635 0.89821 1.03026 1.21115 0.90147 0.92998 0.93199 0.88848 0.90502 0.91644 0.81412 0.91106 0.87417 0.89907 0.81688 0.71890 0.71896 0.69544 0.75036 0.85174 0.86608 0.77381 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 351. 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 -0.18 2.59 7.53 71.98 0.54 3.13 16 2 C -0.04 0.97 2.74 -10.79 -0.03 0.94 16 3 C -0.19 5.09 8.69 71.98 0.63 5.71 16 4 C 0.10 -2.31 1.55 44.99 0.07 -2.24 16 5 C 0.01 -0.23 5.05 29.85 0.15 -0.08 16 6 C 0.52 -5.51 7.92 71.24 0.56 -4.95 16 7 O -0.25 -1.21 12.40 19.06 0.24 -0.97 16 8 O -0.21 0.59 18.00 19.03 0.34 0.93 16 9 N -1.01 16.47 3.49 -169.40 -0.59 15.87 16 10 S 2.74 4.11 5.54 -56.49 -0.31 3.80 16 11 O -0.94 -8.15 17.28 -128.00 -2.21 -10.36 16 12 O -0.91 -2.56 12.88 -128.00 -1.65 -4.21 16 13 C -0.70 -13.23 3.75 22.27 0.08 -13.15 16 14 C 0.04 1.07 8.60 22.27 0.19 1.26 16 15 C -0.18 -9.50 8.62 22.27 0.19 -9.31 16 16 C 0.48 34.92 4.82 22.27 0.11 35.02 16 17 F -0.28 -33.45 16.66 44.97 0.75 -32.70 16 18 F -0.59 -64.50 15.31 44.97 0.69 -63.81 16 19 F -0.59 -65.64 15.32 44.97 0.69 -64.95 16 20 F -0.60 -66.97 15.32 44.97 0.69 -66.28 16 21 F -0.58 -62.08 15.31 44.97 0.69 -61.40 16 22 C -0.18 -10.50 8.62 22.27 0.19 -10.31 16 23 C 0.04 1.32 8.34 22.27 0.19 1.51 16 24 H 0.09 -1.34 8.14 -2.39 -0.02 -1.36 16 25 H 0.08 -0.83 7.50 -2.38 -0.02 -0.84 16 26 H 0.06 -0.68 6.11 -2.39 -0.01 -0.69 16 27 H 0.17 -5.61 8.14 -2.39 -0.02 -5.63 16 28 H 0.07 -1.78 7.18 -2.39 -0.02 -1.80 16 29 H 0.11 -3.80 6.68 -2.39 -0.02 -3.81 16 30 H 0.08 -1.94 8.14 -2.39 -0.02 -1.96 16 31 H 0.17 -3.52 6.98 -2.39 -0.02 -3.54 16 32 H 0.27 -11.12 8.14 -2.38 -0.02 -11.14 16 33 H 0.27 -11.48 6.82 -2.39 -0.02 -11.49 16 34 H 0.46 -11.69 8.39 -96.74 -0.81 -12.50 16 35 H 0.23 1.99 7.62 -2.91 -0.02 1.97 16 36 H 0.13 8.03 7.40 -2.91 -0.02 8.01 16 37 H 0.12 7.81 7.40 -2.91 -0.02 7.79 16 38 H 0.21 3.80 7.62 -2.91 -0.02 3.78 16 Total: -1.00 -310.87 335.98 1.12 -309.75 By element: Atomic # 1 Polarization: -32.14 SS G_CDS: -1.08 Total: -33.22 kcal Atomic # 6 Polarization: 4.67 SS G_CDS: 2.87 Total: 7.55 kcal Atomic # 7 Polarization: 16.47 SS G_CDS: -0.59 Total: 15.87 kcal Atomic # 8 Polarization: -11.33 SS G_CDS: -3.28 Total: -14.61 kcal Atomic # 9 Polarization: -292.64 SS G_CDS: 3.50 Total: -289.14 kcal Atomic # 16 Polarization: 4.11 SS G_CDS: -0.31 Total: 3.80 kcal Total: -310.87 1.12 -309.75 kcal The number of atoms in the molecule is 38 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. REAL300008114680.mol2 39 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 505.008 kcal (2) G-P(sol) polarization free energy of solvation -310.866 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.143 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.118 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -309.748 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.260 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.62 seconds