Wall clock time and date at job start Wed Jan 15 2020 14:43:12 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 1.21593 * 1 3 3 N 1.34777 * 119.99949 * 2 1 4 4 C 1.46498 * 119.99828 * 0.28071 * 3 2 1 5 5 C 1.52999 * 109.46963 * 154.72290 * 4 3 2 6 6 N 1.46500 * 109.47226 * 304.99288 * 5 4 3 7 7 C 1.34776 * 119.99923 * 180.02562 * 6 5 4 8 8 O 1.21544 * 120.00528 * 0.02562 * 7 6 5 9 9 C 1.47865 * 119.99623 * 180.02562 * 7 6 5 10 10 C 1.39714 * 120.12720 * 0.02562 * 9 7 6 11 11 C 1.38062 * 120.23051 * 180.02562 * 10 9 7 12 12 C 1.38147 * 120.26982 * 359.97438 * 11 10 9 13 13 C 1.39599 * 119.89439 * 0.02562 * 12 11 10 14 14 C 1.38848 * 120.25084 * 359.71853 * 13 12 11 15 Xx 1.57047 * 106.89967 * 179.97438 * 13 12 11 16 15 O 1.42007 * 126.47443 * 180.02562 * 15 13 12 17 16 O 1.42091 * 107.05035 * 0.02562 * 15 13 12 18 17 C 1.42642 * 108.81839 * 359.97438 * 17 15 13 19 18 C 1.52997 * 109.47036 * 274.72131 * 4 3 2 20 19 C 1.53001 * 117.50076 * 128.62136 * 19 4 3 21 20 C 1.52996 * 117.50043 * 59.99870 * 19 4 3 22 21 C 1.47511 * 120.00116 * 180.02562 * 2 1 3 23 22 N 1.31168 * 122.58058 * 180.02562 * 22 2 1 24 23 S 1.56195 * 108.93576 * 180.02562 * 23 22 2 25 24 N 1.69338 * 97.40160 * 0.02562 * 24 23 22 26 25 C 1.30926 * 106.29564 * 359.73177 * 25 24 23 27 26 O 1.35793 * 123.73829 * 180.22497 * 26 25 24 28 27 H 0.97001 * 119.99727 * 179.97438 * 3 2 1 29 28 H 1.09004 * 109.47372 * 34.71852 * 4 3 2 30 29 H 1.08995 * 109.47415 * 64.99597 * 5 4 3 31 30 H 1.09008 * 109.47087 * 184.99936 * 5 4 3 32 31 H 0.96998 * 120.00120 * 0.02562 * 6 5 4 33 32 H 1.07999 * 119.88853 * 359.97407 * 10 9 7 34 33 H 1.07999 * 119.86961 * 179.97438 * 11 10 9 35 34 H 1.08006 * 120.19649 * 180.28102 * 14 13 12 36 35 H 0.96698 * 114.00000 * 179.97438 * 16 15 13 37 36 H 1.08998 * 109.50359 * 240.01426 * 18 17 15 38 37 H 1.09002 * 109.45832 * 119.96830 * 18 17 15 39 38 H 1.09003 * 115.55144 * 274.32946 * 19 4 3 40 39 H 1.09001 * 117.49901 * 0.02562 * 20 19 4 41 40 H 1.09004 * 117.49836 * 145.02257 * 20 19 4 42 41 H 1.09002 * 117.50324 * 214.98207 * 21 19 4 43 42 H 1.09000 * 117.50019 * 359.97438 * 21 19 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 1.2159 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1573 2.4359 0.0062 5 6 2.0345 3.5282 0.6211 6 7 2.4811 3.1052 1.9507 7 6 3.2701 3.9139 2.6855 8 8 3.6108 4.9944 2.2454 9 6 3.7212 3.4866 4.0273 10 6 3.3316 2.2449 4.5356 11 6 3.7512 1.8440 5.7884 12 6 4.5596 2.6669 6.5484 13 6 4.9538 3.9093 6.0485 14 6 4.5413 4.3189 4.7876 15 8 6.4737 5.8542 7.0693 16 8 5.9267 3.6698 8.2372 17 6 5.1637 2.5075 7.9184 18 6 0.7934 2.8217 -1.4289 19 6 -0.6674 3.1738 -1.7170 20 6 -0.0858 1.8511 -2.2200 21 6 1.9535 -1.2775 -0.0006 22 7 3.2639 -1.3365 -0.0001 23 16 3.7037 -2.8352 -0.0016 24 7 2.1538 -3.5174 -0.0037 25 6 1.3113 -2.5153 0.0027 26 8 -0.0384 -2.6647 0.0077 27 1 2.8598 1.1672 0.0004 28 1 0.2465 2.3268 0.5951 29 1 2.9020 3.6992 -0.0162 30 1 1.4595 4.4503 0.7074 31 1 2.2089 2.2431 2.3022 32 1 2.6994 1.5967 3.9470 33 1 3.4462 0.8831 6.1758 34 1 4.8505 5.2783 4.3999 35 1 6.9884 6.0901 7.8532 36 1 4.3693 2.3807 8.6540 37 1 5.8133 1.6323 7.9298 38 1 1.5607 3.3675 -1.9780 39 1 -1.3692 3.1310 -0.8840 40 1 -0.8614 3.9515 -2.4557 41 1 0.1029 1.7586 -3.2896 42 1 -0.4046 0.9375 -1.7183 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300032605585.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:43:12 Heat of formation + Delta-G solvation = 43.038697 kcal Electronic energy + Delta-G solvation = -33218.080948 eV Core-core repulsion = 28332.583534 eV Total energy + Delta-G solvation = -4885.497414 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 1.86 seconds Orbital eigenvalues (eV) -41.95904 -41.40150 -40.28454 -39.70606 -38.10703 -36.71722 -36.46695 -35.07969 -34.28999 -33.08160 -32.39064 -32.11270 -31.71256 -30.44201 -27.78067 -27.02249 -24.88382 -23.98002 -23.48823 -23.17164 -22.67102 -21.66498 -21.15690 -20.76737 -19.53653 -19.31088 -18.19848 -17.77349 -17.35439 -17.34194 -16.85596 -16.53989 -16.51281 -16.08707 -15.97194 -15.77727 -15.50856 -15.44462 -15.12383 -14.94442 -14.71715 -14.48078 -14.37820 -14.30073 -14.08915 -13.68948 -13.35873 -13.20084 -13.04768 -12.69975 -12.51228 -12.35025 -12.19373 -11.64013 -11.44698 -11.32741 -11.21452 -11.12178 -10.95074 -10.84440 -10.81212 -10.48268 -10.32995 -10.06991 -10.05635 -9.78070 -9.42395 -8.49301 -6.70293 -2.99442 -1.04945 -0.64143 -0.33362 0.84907 1.22531 1.38860 1.62302 1.66658 2.07316 2.10994 2.57448 2.59209 2.69547 2.97602 3.14638 3.19031 3.31099 3.45613 3.66873 3.87486 3.94400 4.07257 4.13325 4.13701 4.14951 4.20972 4.25447 4.27065 4.31297 4.41056 4.42615 4.55746 4.63857 4.73186 4.81942 4.85639 4.92867 4.94202 5.05185 5.10753 5.28368 5.35977 5.50409 6.16092 6.28301 6.62813 6.82794 7.18851 7.19450 7.32781 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008583 B = 0.002717 C = 0.002213 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3261.301713 B =10303.629546 C =12651.198403 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.536 6.536 2 C 0.612 3.388 3 N -0.700 5.700 4 C 0.170 3.830 5 C 0.125 3.875 6 N -0.702 5.702 7 C 0.564 3.436 8 O -0.559 6.559 9 C -0.074 4.074 10 C -0.056 4.056 11 C -0.018 4.018 12 C -0.080 4.080 13 C 0.273 3.727 14 C -0.083 4.083 15 O -1.003 7.003 16 O -0.406 6.406 17 C 0.078 3.922 18 C -0.161 4.161 19 C -0.151 4.151 20 C -0.207 4.207 21 C -0.077 4.077 22 N -0.469 5.469 23 S 0.502 5.498 24 N -0.647 5.647 25 C 0.356 3.644 26 O -0.730 6.730 27 H 0.414 0.586 28 H 0.090 0.910 29 H 0.090 0.910 30 H 0.103 0.897 31 H 0.415 0.585 32 H 0.193 0.807 33 H 0.245 0.755 34 H 0.154 0.846 35 H 0.279 0.721 36 H 0.244 0.756 37 H 0.244 0.756 38 H 0.129 0.871 39 H 0.093 0.907 40 H 0.116 0.884 41 H 0.091 0.909 42 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.940 3.958 7.180 8.710 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 -0.411 6.411 2 C 0.394 3.606 3 N -0.354 5.354 4 C 0.065 3.935 5 C 0.002 3.998 6 N -0.354 5.354 7 C 0.350 3.650 8 O -0.438 6.438 9 C -0.078 4.078 10 C -0.074 4.074 11 C -0.034 4.034 12 C -0.082 4.082 13 C 0.261 3.739 14 C -0.101 4.101 15 O -0.819 6.819 16 O -0.348 6.348 17 C -0.004 4.004 18 C -0.180 4.180 19 C -0.189 4.189 20 C -0.245 4.245 21 C -0.267 4.267 22 N -0.318 5.318 23 S 0.542 5.458 24 N -0.520 5.520 25 C 0.140 3.860 26 O -0.643 6.643 27 H 0.251 0.749 28 H 0.108 0.892 29 H 0.108 0.892 30 H 0.121 0.879 31 H 0.253 0.747 32 H 0.210 0.790 33 H 0.261 0.739 34 H 0.172 0.828 35 H 0.107 0.893 36 H 0.257 0.743 37 H 0.257 0.743 38 H 0.147 0.853 39 H 0.112 0.888 40 H 0.134 0.866 41 H 0.109 0.891 42 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 3.272 3.935 6.270 8.093 hybrid contribution -0.117 1.440 0.615 1.570 sum 3.155 5.375 6.884 9.286 Atomic orbital electron populations 1.90761 1.14318 1.86652 1.49413 1.16764 0.85783 0.82064 0.75992 1.45715 1.10694 1.03521 1.75502 1.20810 0.95798 0.81666 0.95189 1.21700 0.99169 0.96822 0.82118 1.45721 1.50059 1.21617 1.18028 1.17886 0.78761 0.84089 0.84283 1.90878 1.57326 1.23223 1.72348 1.19764 0.98817 0.94894 0.94309 1.22314 0.96004 0.92801 0.96248 1.21622 0.90991 1.00081 0.90728 1.23024 0.97255 0.86375 1.01515 1.29288 0.85408 0.78326 0.80905 1.21508 0.95278 1.03176 0.90166 1.93463 1.74165 1.72983 1.41247 1.95389 1.28555 1.31754 1.79055 1.23153 0.94599 0.93604 0.89048 1.22638 0.95335 1.04165 0.95893 1.23001 0.94452 0.97817 1.03607 1.23129 1.05794 0.95616 0.99937 1.22585 0.88446 0.97961 1.17672 1.72001 1.15646 1.27904 1.16240 1.81138 1.15895 0.88620 1.60196 1.77126 1.01730 1.28725 1.44438 1.21204 0.92624 0.86713 0.85500 1.93866 1.05964 1.91853 1.72573 0.74905 0.89173 0.89225 0.87864 0.74689 0.78976 0.73934 0.82843 0.89334 0.74297 0.74284 0.85286 0.88839 0.86622 0.89090 0.90157 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.54 -25.10 12.76 13.48 0.17 -24.93 16 2 C 0.61 23.46 7.14 86.69 0.62 24.08 16 3 N -0.70 -17.17 4.49 -445.73 -2.00 -19.17 16 4 C 0.17 3.25 2.43 44.99 0.11 3.36 16 5 C 0.13 1.73 5.21 86.38 0.45 2.18 16 6 N -0.70 -8.52 5.34 -465.96 -2.49 -11.01 16 7 C 0.56 9.11 7.77 86.79 0.67 9.78 16 8 O -0.56 -14.06 16.35 -3.85 -0.06 -14.12 16 9 C -0.07 -0.85 5.87 -20.09 -0.12 -0.97 16 10 C -0.06 -0.09 9.54 22.58 0.22 0.13 16 11 C -0.02 0.07 10.02 22.21 0.22 0.29 16 12 C -0.08 -0.34 6.31 -19.60 -0.12 -0.47 16 13 C 0.27 5.38 10.26 22.74 0.23 5.61 16 14 C -0.08 -1.56 9.64 22.70 0.22 -1.34 16 15 O -1.00 -56.06 18.54 -128.57 -2.38 -58.44 16 16 O -0.41 -10.51 15.05 -128.57 -1.94 -12.44 16 17 C 0.08 0.21 7.74 71.20 0.55 0.76 16 18 C -0.16 -3.20 5.36 -10.80 -0.06 -3.26 16 19 C -0.15 -3.04 10.18 30.59 0.31 -2.72 16 20 C -0.21 -5.76 9.74 30.59 0.30 -5.46 16 21 C -0.08 -3.40 6.69 41.98 0.28 -3.12 16 22 N -0.47 -16.63 10.83 -77.92 -0.84 -17.48 16 23 S 0.50 17.77 24.20 -56.49 -1.37 16.41 16 24 N -0.65 -33.17 12.18 -177.23 -2.16 -35.33 16 25 C 0.36 20.10 8.19 85.12 0.70 20.80 16 26 O -0.73 -50.47 17.64 -73.75 -1.30 -51.77 16 27 H 0.41 8.70 8.09 -92.71 -0.75 7.95 16 28 H 0.09 1.97 7.33 -2.39 -0.02 1.95 16 29 H 0.09 1.21 8.14 -2.39 -0.02 1.19 16 30 H 0.10 1.32 8.14 -2.38 -0.02 1.30 16 31 H 0.41 3.65 6.17 -92.71 -0.57 3.08 16 32 H 0.19 -0.56 6.39 -2.91 -0.02 -0.58 16 33 H 0.24 -3.58 8.06 -2.91 -0.02 -3.60 16 34 H 0.15 3.94 7.65 -2.91 -0.02 3.92 16 35 H 0.28 15.09 9.30 -74.06 -0.69 14.40 16 36 H 0.24 -1.83 8.14 -2.39 -0.02 -1.84 16 37 H 0.24 -1.75 8.14 -2.39 -0.02 -1.77 16 38 H 0.13 2.02 8.11 -2.39 -0.02 2.00 16 39 H 0.09 1.93 8.05 -2.39 -0.02 1.91 16 40 H 0.12 1.79 8.14 -2.39 -0.02 1.77 16 41 H 0.09 2.38 8.14 -2.39 -0.02 2.36 16 42 H 0.08 3.06 5.03 -2.39 -0.01 3.05 16 Total: -1.00 -129.49 382.50 -12.05 -141.53 By element: Atomic # 1 Polarization: 39.34 SS G_CDS: -2.26 Total: 37.08 kcal Atomic # 6 Polarization: 45.08 SS G_CDS: 4.58 Total: 49.66 kcal Atomic # 7 Polarization: -75.49 SS G_CDS: -7.49 Total: -82.98 kcal Atomic # 8 Polarization: -156.19 SS G_CDS: -5.51 Total: -161.70 kcal Atomic # 16 Polarization: 17.77 SS G_CDS: -1.37 Total: 16.41 kcal Total: -129.49 -12.05 -141.53 kcal The number of atoms in the molecule is 42 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. REAL300032605585.mol2 43 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 184.574 kcal (2) G-P(sol) polarization free energy of solvation -129.488 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 55.085 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -12.047 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -141.535 kcal (6) G-S(sol) free energy of system = (1) + (5) 43.039 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.86 seconds