Wall clock time and date at job start Fri Jan 17 2020 00:10:52 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 1.22433 * 1 3 3 O 1.22427 * 120.00006 * 2 1 4 4 C 1.46543 * 120.00017 * 179.71742 * 2 1 3 5 5 C 1.33954 * 124.67378 * 0.02562 * 4 2 1 6 6 C 1.40297 * 115.54426 * 179.97438 * 5 4 2 7 7 C 1.41622 * 128.71828 * 179.97438 * 6 5 4 8 8 C 1.37502 * 120.31386 * 180.02562 * 7 6 5 9 9 N 1.39956 * 119.79961 * 179.97438 * 8 7 6 10 10 C 1.46500 * 119.99607 * 180.02562 * 9 8 7 11 11 C 1.50700 * 109.46739 * 180.02562 * 10 9 8 12 12 C 1.38370 * 119.87549 * 269.72327 * 11 10 9 13 13 C 1.37979 * 120.12429 * 179.76579 * 12 11 10 14 14 C 1.39393 * 119.87249 * 0.53130 * 13 12 11 15 Xx 1.56997 * 120.12156 * 179.69929 * 14 13 12 16 15 O 1.41996 * 120.00371 * 180.02562 * 15 14 13 17 16 O 1.42002 * 119.99846 * 0.02562 * 15 14 13 18 17 C 1.39389 * 119.75745 * 359.72506 * 14 13 12 19 18 C 1.37975 * 119.87737 * 359.97438 * 18 14 13 20 19 C 1.39552 * 120.39629 * 0.02562 * 8 7 6 21 20 C 1.37292 * 120.13869 * 359.97438 * 20 8 7 22 21 C 1.39890 * 120.45387 * 0.02562 * 21 20 8 23 22 S 1.75472 * 124.67230 * 179.70103 * 4 2 1 24 23 H 1.07998 * 122.22608 * 359.94046 * 5 4 2 25 24 H 1.07990 * 119.83833 * 359.97438 * 7 6 5 26 25 H 0.96993 * 120.00028 * 0.02562 * 9 8 7 27 26 H 1.09003 * 109.47003 * 299.99237 * 10 9 8 28 27 H 1.08993 * 109.47774 * 59.99795 * 10 9 8 29 28 H 1.08006 * 119.94058 * 0.02562 * 12 11 10 30 29 H 1.07994 * 120.06780 * 180.23193 * 13 12 11 31 30 H 0.96700 * 114.00603 * 180.02562 * 16 15 14 32 31 H 0.96701 * 113.99938 * 180.02562 * 17 15 14 33 32 H 1.08001 * 120.05884 * 180.02562 * 18 14 13 34 33 H 1.08008 * 119.93814 * 180.02562 * 19 18 14 35 34 H 1.07998 * 119.92675 * 179.97438 * 20 8 7 36 35 H 1.08002 * 119.77247 * 180.02562 * 21 20 8 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 1.2243 0.0000 0.0000 3 8 1.8365 1.0602 0.0000 4 6 1.9570 -1.2691 0.0063 5 6 1.3840 -2.4799 0.0117 6 6 2.2694 -3.5682 0.0166 7 6 1.9713 -4.9526 0.0234 8 6 2.9856 -5.8810 0.0280 9 7 2.6787 -7.2465 0.0352 10 6 3.7560 -8.2392 0.0407 11 6 3.1625 -9.6244 0.0473 12 6 2.8957 -10.2542 1.2502 13 6 2.3478 -11.5205 1.2622 14 6 2.0733 -12.1697 0.0596 15 8 1.1784 -14.2726 -1.1600 16 8 1.1767 -14.2600 1.2995 17 6 2.3490 -11.5326 -1.1491 18 6 2.8911 -10.2638 -1.1493 19 6 4.3192 -5.4697 0.0266 20 6 4.6280 -4.1320 0.0201 21 6 3.6126 -3.1699 0.0153 22 16 3.7059 -1.4121 -0.0006 23 1 0.3119 -2.6096 0.0129 24 1 0.9424 -5.2807 0.0258 25 1 1.7529 -7.5354 0.0366 26 1 4.3715 -8.1124 -0.8499 27 1 4.3713 -8.1029 0.9300 28 1 3.1129 -9.7520 2.1814 29 1 2.1365 -12.0097 2.2015 30 1 0.8001 -15.1563 -1.0547 31 1 0.7992 -15.1450 1.2026 32 1 2.1379 -12.0309 -2.0837 33 1 3.1048 -9.7691 -2.0854 34 1 5.1099 -6.2054 0.0307 35 1 5.6621 -3.8204 0.0187 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018435726.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:10:52 Heat of formation + Delta-G solvation = 15.198687 kcal Electronic energy + Delta-G solvation = -23104.391569 eV Core-core repulsion = 19199.259703 eV Total energy + Delta-G solvation = -3905.131865 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.075 amu Computer time = 0.83 seconds Orbital eigenvalues (eV) -41.15919 -40.59135 -39.66141 -37.50683 -35.22873 -34.90509 -33.21005 -32.88113 -32.82981 -32.55500 -30.94092 -29.38866 -26.64645 -25.12324 -24.21896 -23.74309 -22.65290 -21.48231 -20.30667 -18.69911 -18.15733 -17.28197 -16.97123 -16.92141 -16.49371 -16.12493 -16.03614 -15.90838 -15.60497 -15.25678 -15.21444 -15.09819 -14.90619 -14.77331 -14.37661 -14.30639 -14.14512 -14.03762 -13.12962 -12.90301 -12.70414 -12.17822 -12.07075 -11.56182 -11.33357 -11.23778 -10.90529 -10.68224 -10.66807 -10.59520 -10.47845 -10.23653 -10.13303 -9.92857 -8.97346 -8.03973 -6.62361 -2.85791 -0.71928 -0.41647 -0.31283 0.54328 0.71520 1.24790 1.29970 1.86296 2.66475 2.84989 2.88483 3.19796 3.28462 3.28570 3.47689 3.68345 3.76835 4.00362 4.20829 4.25705 4.32300 4.44783 4.45123 4.54560 4.60674 4.61972 4.74681 4.80049 4.82461 5.06185 5.09656 5.12827 5.19500 5.32046 5.35033 5.57807 5.78563 6.37010 6.42314 6.54957 6.84129 7.65341 8.04369 Molecular weight = 315.07amu Principal moments of inertia in cm(-1) A = 0.029465 B = 0.002218 C = 0.002137 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 950.059332 B =12618.582758 C =13102.304003 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.527 3.473 3 O -0.718 6.718 4 C -0.249 4.249 5 C -0.095 4.095 6 C -0.053 4.053 7 C -0.170 4.170 8 C 0.227 3.773 9 N -0.740 5.740 10 C 0.162 3.838 11 C -0.076 4.076 12 C -0.028 4.028 13 C -0.109 4.109 14 C 0.322 3.678 15 O -0.748 6.748 16 O -0.748 6.748 17 C -0.109 4.109 18 C -0.028 4.028 19 C -0.143 4.143 20 C -0.044 4.044 21 C -0.200 4.200 22 S 0.098 5.902 23 H 0.131 0.869 24 H 0.133 0.867 25 H 0.408 0.592 26 H 0.105 0.895 27 H 0.105 0.895 28 H 0.206 0.794 29 H 0.175 0.825 30 H 0.332 0.668 31 H 0.332 0.668 32 H 0.175 0.825 33 H 0.206 0.794 34 H 0.179 0.821 35 H 0.150 0.850 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.292 -27.818 0.115 31.275 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 -0.633 6.633 2 C 0.365 3.635 3 O -0.636 6.636 4 C -0.367 4.367 5 C -0.127 4.127 6 C -0.061 4.061 7 C -0.196 4.196 8 C 0.122 3.878 9 N -0.373 5.373 10 C 0.039 3.961 11 C -0.076 4.076 12 C -0.045 4.045 13 C -0.127 4.127 14 C 0.317 3.683 15 O -0.579 6.579 16 O -0.579 6.579 17 C -0.127 4.127 18 C -0.046 4.046 19 C -0.167 4.167 20 C -0.067 4.067 21 C -0.317 4.317 22 S 0.364 5.636 23 H 0.149 0.851 24 H 0.151 0.849 25 H 0.244 0.756 26 H 0.123 0.877 27 H 0.123 0.877 28 H 0.223 0.777 29 H 0.192 0.808 30 H 0.167 0.833 31 H 0.167 0.833 32 H 0.192 0.808 33 H 0.223 0.777 34 H 0.196 0.804 35 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges 16.048 -25.005 0.095 29.712 hybrid contribution -3.351 -2.987 0.022 4.489 sum 12.697 -27.992 0.117 30.737 Atomic orbital electron populations 1.90705 1.18426 1.91017 1.63167 1.16497 0.85648 0.85592 0.75736 1.90713 1.74147 1.35733 1.63012 1.25860 0.99055 1.01129 1.10635 1.20433 1.00935 0.90566 1.00787 1.18014 0.91127 0.94208 1.02769 1.20370 0.99807 0.88734 1.10702 1.17233 0.92512 0.84304 0.93716 1.44553 1.09140 1.00244 1.83346 1.20491 0.89343 0.80264 1.05995 1.20578 0.97206 0.97358 0.92469 1.21684 0.93948 0.87238 1.01680 1.22001 0.99241 0.93261 0.98180 1.29032 0.98424 0.44599 0.96288 1.93427 1.88115 1.35210 1.41163 1.93427 1.88163 1.35105 1.41218 1.21998 0.99271 0.93414 0.98000 1.21681 0.94029 0.87069 1.01776 1.20993 0.95238 0.95056 1.05390 1.20601 0.97585 0.91326 0.97149 1.23141 0.97854 0.96564 1.14125 1.83673 1.02001 1.00332 1.77617 0.85149 0.84938 0.75638 0.87745 0.87735 0.77711 0.80808 0.83291 0.83291 0.80807 0.77717 0.80407 0.83204 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.71 -53.65 17.62 17.32 0.31 -53.34 16 2 C 0.53 37.07 8.02 69.99 0.56 37.63 16 3 O -0.72 -53.94 17.78 17.34 0.31 -53.63 16 4 C -0.25 -13.83 6.31 23.46 0.15 -13.68 16 5 C -0.10 -4.43 9.79 21.80 0.21 -4.22 16 6 C -0.05 -1.85 5.86 -21.49 -0.13 -1.98 16 7 C -0.17 -3.97 9.91 22.93 0.23 -3.74 16 8 C 0.23 3.08 6.63 37.99 0.25 3.33 16 9 N -0.74 -2.67 5.73 -343.52 -1.97 -4.64 16 10 C 0.16 -0.67 5.03 85.63 0.43 -0.24 16 11 C -0.08 0.31 5.25 -19.80 -0.10 0.20 16 12 C -0.03 0.08 9.68 22.24 0.22 0.30 16 13 C -0.11 -0.59 9.75 22.49 0.22 -0.37 16 14 C 0.32 4.14 9.80 22.83 0.22 4.36 16 15 O -0.75 -24.30 17.25 -127.47 -2.20 -26.50 16 16 O -0.75 -24.30 17.25 -127.47 -2.20 -26.50 16 17 C -0.11 -0.59 9.75 22.48 0.22 -0.37 16 18 C -0.03 0.08 9.68 22.24 0.22 0.30 16 19 C -0.14 -1.74 9.29 22.36 0.21 -1.53 16 20 C -0.04 -0.91 10.05 22.45 0.23 -0.68 16 21 C -0.20 -6.61 6.49 23.12 0.15 -6.46 16 22 S 0.10 4.28 23.02 -56.49 -1.30 2.98 16 23 H 0.13 6.13 7.96 -2.91 -0.02 6.11 16 24 H 0.13 2.71 8.06 -2.92 -0.02 2.69 16 25 H 0.41 1.11 8.47 -92.71 -0.78 0.33 16 26 H 0.10 -0.72 7.88 -2.39 -0.02 -0.74 16 27 H 0.10 -0.72 7.88 -2.39 -0.02 -0.74 16 28 H 0.21 -1.76 8.06 -2.91 -0.02 -1.78 16 29 H 0.17 1.26 7.77 -2.91 -0.02 1.24 16 30 H 0.33 9.56 8.90 -74.06 -0.66 8.90 16 31 H 0.33 9.56 8.90 -74.06 -0.66 8.90 16 32 H 0.17 1.26 7.77 -2.91 -0.02 1.24 16 33 H 0.21 -1.75 8.06 -2.91 -0.02 -1.78 16 34 H 0.18 0.36 6.71 -2.91 -0.02 0.34 16 35 H 0.15 2.32 8.06 -2.91 -0.02 2.30 16 Total: -1.00 -115.67 334.42 -6.10 -121.77 By element: Atomic # 1 Polarization: 29.33 SS G_CDS: -2.32 Total: 27.01 kcal Atomic # 6 Polarization: 9.58 SS G_CDS: 3.28 Total: 12.86 kcal Atomic # 7 Polarization: -2.67 SS G_CDS: -1.97 Total: -4.64 kcal Atomic # 8 Polarization: -156.19 SS G_CDS: -3.78 Total: -159.97 kcal Atomic # 16 Polarization: 4.28 SS G_CDS: -1.30 Total: 2.98 kcal Total: -115.67 -6.10 -121.77 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. REAL300018435726.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 136.965 kcal (2) G-P(sol) polarization free energy of solvation -115.670 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 21.296 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.097 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.767 kcal (6) G-S(sol) free energy of system = (1) + (5) 15.199 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.83 seconds