Wall clock time and date at job start Wed Jan 15 2020 13:40:36 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 1.21595 * 1 3 3 N 1.34779 * 119.99879 * 2 1 4 4 C 1.46493 * 119.99913 * 359.97438 * 3 2 1 5 5 C 1.53501 * 114.20790 * 155.00274 * 4 3 2 6 6 N 1.47067 * 87.98419 * 87.71623 * 5 4 3 7 7 C 1.34782 * 136.05865 * 207.08684 * 6 5 4 8 8 O 1.21516 * 119.99413 * 5.60555 * 7 6 5 9 9 C 1.48087 * 120.00172 * 185.60614 * 7 6 5 10 10 C 1.39554 * 119.96626 * 6.74897 * 9 7 6 11 11 C 1.37946 * 119.91392 * 179.97438 * 10 9 7 12 12 C 1.39105 * 119.90150 * 359.97438 * 11 10 9 13 13 C 1.39430 * 120.34969 * 359.97438 * 12 11 10 14 14 C 1.37905 * 119.79943 * 359.97438 * 13 12 11 15 15 C 1.50542 * 107.92301 * 180.22236 * 13 12 11 16 16 O 1.42650 * 109.35269 * 359.61915 * 15 13 12 17 Xx 1.42092 * 108.78456 * 0.37883 * 16 15 13 18 17 O 1.41997 * 126.47189 * 179.74339 * 17 16 15 19 18 C 1.47064 * 87.88763 * 27.34219 * 6 5 4 20 19 C 1.47514 * 120.00278 * 179.97438 * 2 1 3 21 20 N 1.31174 * 122.58122 * 179.71363 * 20 2 1 22 21 S 1.56191 * 108.93449 * 179.89388 * 21 20 2 23 22 N 1.69342 * 97.40120 * 0.32281 * 22 21 20 24 23 C 1.30920 * 106.29499 * 359.81383 * 23 22 21 25 24 O 1.35797 * 123.73232 * 179.97438 * 24 23 22 26 25 H 0.96997 * 119.99508 * 179.97438 * 3 2 1 27 26 H 1.08998 * 113.28823 * 21.93400 * 4 3 2 28 27 H 1.09000 * 113.46701 * 332.93746 * 5 4 3 29 28 H 1.09000 * 113.46707 * 202.49229 * 5 4 3 30 29 H 1.07994 * 120.04874 * 359.97438 * 10 9 7 31 30 H 1.07995 * 120.04990 * 179.97438 * 11 10 9 32 31 H 1.07998 * 120.01266 * 179.97438 * 14 13 12 33 32 H 1.08997 * 109.50025 * 119.99108 * 15 13 12 34 33 H 1.09001 * 109.49947 * 240.01318 * 15 13 12 35 34 H 0.96696 * 114.00468 * 0.02562 * 18 17 16 36 35 H 1.09007 * 113.46596 * 87.43967 * 19 6 5 37 36 H 1.08995 * 113.47283 * 217.87672 * 19 6 5 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 -0.0006 5 6 1.9412 3.6156 0.5911 6 7 2.4983 3.8505 -0.7496 7 6 3.6273 4.3899 -1.2505 8 8 4.5200 4.7347 -0.5017 9 6 3.7798 4.5624 -2.7134 10 6 2.7038 4.2990 -3.5622 11 6 2.8469 4.4605 -4.9247 12 6 4.0632 4.8861 -5.4486 13 6 5.1401 5.1513 -4.6036 14 6 4.9979 4.9912 -3.2413 15 6 6.2998 5.5931 -5.4558 16 8 5.9095 5.5819 -6.8278 17 8 3.7877 5.0265 -8.1020 18 6 1.2785 3.2436 -1.3033 19 6 1.9536 -1.2775 0.0006 20 7 3.2640 -1.3365 -0.0049 21 16 3.7038 -2.8352 0.0003 22 7 2.1539 -3.5174 0.0010 23 6 1.3115 -2.5153 0.0010 24 8 -0.0383 -2.6648 0.0010 25 1 2.8598 1.1672 0.0004 26 1 0.1374 2.3448 0.3730 27 1 2.6888 3.3154 1.3253 28 1 1.3042 4.4264 0.9446 29 1 1.7604 3.9691 -3.1531 30 1 2.0158 4.2569 -5.5836 31 1 5.8299 5.1952 -2.5837 32 1 6.6020 6.5993 -5.1657 33 1 7.1361 4.9081 -5.3156 34 1 4.2711 5.2467 -8.9100 35 1 0.4668 3.9564 -1.4492 36 1 1.4614 2.6265 -2.1829 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032218329.mol2 37 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 13:40:36 Heat of formation + Delta-G solvation = 71.554304 kcal Electronic energy + Delta-G solvation = -28923.512792 eV Core-core repulsion = 24350.327145 eV Total energy + Delta-G solvation = -4573.185646 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 348.076 amu Computer time = 34.06 seconds Orbital eigenvalues (eV) -42.26518 -41.33450 -40.61299 -39.42514 -38.67524 -36.32728 -35.20129 -34.28271 -33.25157 -32.82292 -32.63993 -32.18271 -30.19430 -27.55170 -27.38250 -26.54677 -24.91943 -23.49957 -23.03001 -21.82143 -20.90660 -20.44848 -19.58681 -18.58231 -18.33822 -17.82045 -17.48395 -16.85134 -16.61739 -16.50913 -16.17744 -16.03219 -15.90641 -15.69658 -15.50987 -15.23206 -15.11033 -14.91771 -14.63056 -14.49322 -14.27524 -13.97521 -13.63601 -13.44492 -13.16131 -12.68538 -12.57947 -12.35704 -12.04991 -11.68100 -11.36440 -11.33092 -11.14494 -11.02303 -10.95150 -10.57164 -10.27692 -10.17929 -10.08172 -9.93606 -9.83641 -8.56842 -7.00185 -3.13832 -1.12505 -0.53703 -0.41929 0.77200 1.19506 1.31187 1.45164 1.56090 2.04376 2.13194 2.48281 2.68928 2.73874 2.92069 3.16770 3.31512 3.41815 3.62337 3.85232 3.87007 4.09226 4.10301 4.26709 4.31607 4.34977 4.40323 4.41307 4.51751 4.53103 4.59768 4.64545 4.66726 4.69352 4.81198 4.85987 5.30262 5.47920 6.18523 6.24876 6.40854 6.52681 6.78458 7.10919 7.21394 Molecular weight = 348.08amu Principal moments of inertia in cm(-1) A = 0.011728 B = 0.002792 C = 0.002606 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2386.880376 B =10027.500878 C =10742.210220 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.540 6.540 2 C 0.613 3.387 3 N -0.688 5.688 4 C 0.096 3.904 5 C 0.109 3.891 6 N -0.639 5.639 7 C 0.591 3.409 8 O -0.558 6.558 9 C -0.104 4.104 10 C -0.034 4.034 11 C -0.106 4.106 12 C 0.285 3.715 13 C -0.072 4.072 14 C -0.022 4.022 15 C 0.077 3.923 16 O -0.509 6.509 17 O -0.661 6.661 18 C 0.072 3.928 19 C -0.082 4.082 20 N -0.475 5.475 21 S 0.505 5.495 22 N -0.644 5.644 23 C 0.356 3.644 24 O -0.728 6.728 25 H 0.411 0.589 26 H 0.134 0.866 27 H 0.079 0.921 28 H 0.146 0.854 29 H 0.207 0.793 30 H 0.201 0.799 31 H 0.192 0.808 32 H 0.091 0.909 33 H 0.093 0.907 34 H 0.351 0.649 35 H 0.158 0.842 36 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.867 21.049 -1.268 22.177 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 -0.415 6.415 2 C 0.395 3.605 3 N -0.341 5.341 4 C -0.010 4.010 5 C -0.013 4.013 6 N -0.373 5.373 7 C 0.381 3.619 8 O -0.438 6.438 9 C -0.107 4.107 10 C -0.052 4.052 11 C -0.123 4.123 12 C 0.274 3.726 13 C -0.073 4.073 14 C -0.041 4.041 15 C -0.004 4.004 16 O -0.453 6.453 17 O -0.494 6.494 18 C -0.050 4.050 19 C -0.271 4.271 20 N -0.324 5.324 21 S 0.545 5.455 22 N -0.517 5.517 23 C 0.139 3.861 24 O -0.640 6.640 25 H 0.248 0.752 26 H 0.151 0.849 27 H 0.098 0.902 28 H 0.163 0.837 29 H 0.223 0.777 30 H 0.218 0.782 31 H 0.209 0.791 32 H 0.109 0.891 33 H 0.110 0.890 34 H 0.187 0.813 35 H 0.176 0.824 36 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 7.449 20.214 -0.557 21.550 hybrid contribution -0.396 0.541 -1.499 1.642 sum 7.053 20.755 -2.056 22.017 Atomic orbital electron populations 1.90793 1.14089 1.86763 1.49850 1.16768 0.85744 0.82134 0.75899 1.45245 1.10469 1.03454 1.74943 1.22438 0.98474 0.81812 0.98283 1.23640 0.95990 0.96125 0.85593 1.49555 1.16867 1.58818 1.12018 1.17436 0.80906 0.76855 0.86698 1.90838 1.40589 1.51804 1.60519 1.20216 0.94788 1.01746 0.93972 1.22201 1.01279 0.95460 0.86238 1.22001 0.96927 0.98896 0.94498 1.30598 0.95957 1.06146 0.39876 1.22722 0.93019 1.00355 0.91213 1.21151 0.98960 0.94261 0.89699 1.20961 0.92267 1.01811 0.85369 1.95003 1.38540 1.93626 1.18179 1.93425 1.36113 1.93033 1.26798 1.24307 0.86483 0.95799 0.98442 1.22650 0.88463 0.98260 1.17759 1.71993 1.15857 1.28181 1.16347 1.81086 1.15970 0.88487 1.59993 1.77112 1.01641 1.28627 1.44365 1.21190 0.92708 0.86641 0.85519 1.93856 1.05752 1.91830 1.72577 0.75223 0.84877 0.90243 0.83693 0.77702 0.78173 0.79131 0.89130 0.88975 0.81307 0.82432 0.88505 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 516. 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 -26.77 15.31 13.47 0.21 -26.57 16 2 C 0.61 25.71 7.81 86.69 0.68 26.38 16 3 N -0.69 -18.64 5.40 -444.70 -2.40 -21.05 16 4 C 0.10 1.54 4.61 45.56 0.21 1.75 16 5 C 0.11 1.16 8.38 83.18 0.70 1.86 16 6 N -0.64 -7.31 3.67 -860.95 -3.16 -10.46 16 7 C 0.59 8.93 8.01 86.86 0.70 9.62 16 8 O -0.56 -12.59 17.13 -3.77 -0.06 -12.65 16 9 C -0.10 -1.11 5.88 -20.04 -0.12 -1.23 16 10 C -0.03 -0.22 9.14 22.52 0.21 -0.01 16 11 C -0.11 -0.99 10.08 22.41 0.23 -0.76 16 12 C 0.29 4.95 10.27 22.77 0.23 5.18 16 13 C -0.07 -1.05 6.30 -19.71 -0.12 -1.17 16 14 C -0.02 -0.24 9.58 22.50 0.22 -0.03 16 15 C 0.08 1.46 7.74 71.19 0.55 2.01 16 16 O -0.51 -15.90 15.05 -128.57 -1.94 -17.83 16 17 O -0.66 -22.33 18.54 -128.57 -2.38 -24.72 16 18 C 0.07 0.57 5.96 83.27 0.50 1.06 16 19 C -0.08 -3.99 6.69 41.98 0.28 -3.71 16 20 N -0.47 -19.36 10.83 -77.92 -0.84 -20.20 16 21 S 0.50 20.18 24.20 -56.49 -1.37 18.81 16 22 N -0.64 -35.59 12.18 -177.24 -2.16 -37.75 16 23 C 0.36 21.54 8.19 85.12 0.70 22.23 16 24 O -0.73 -52.66 17.64 -73.79 -1.30 -53.96 16 25 H 0.41 10.58 8.25 -92.71 -0.76 9.81 16 26 H 0.13 2.28 7.45 -2.39 -0.02 2.26 16 27 H 0.08 1.10 8.14 -2.39 -0.02 1.09 16 28 H 0.15 0.57 8.14 -2.39 -0.02 0.55 16 29 H 0.21 0.23 4.16 -2.91 -0.01 0.22 16 30 H 0.20 1.12 8.06 -2.91 -0.02 1.09 16 31 H 0.19 1.68 7.65 -2.91 -0.02 1.66 16 32 H 0.09 1.35 8.14 -2.39 -0.02 1.33 16 33 H 0.09 1.46 8.14 -2.39 -0.02 1.44 16 34 H 0.35 10.28 9.30 -74.06 -0.69 9.59 16 35 H 0.16 -0.12 8.14 -2.38 -0.02 -0.14 16 36 H 0.10 0.79 6.74 -2.39 -0.02 0.77 16 Total: -1.00 -101.41 340.88 -12.10 -113.52 By element: Atomic # 1 Polarization: 31.32 SS G_CDS: -1.64 Total: 29.68 kcal Atomic # 6 Polarization: 58.24 SS G_CDS: 4.94 Total: 63.18 kcal Atomic # 7 Polarization: -80.90 SS G_CDS: -8.56 Total: -89.46 kcal Atomic # 8 Polarization: -130.25 SS G_CDS: -5.48 Total: -135.73 kcal Atomic # 16 Polarization: 20.18 SS G_CDS: -1.37 Total: 18.81 kcal Total: -101.41 -12.10 -113.52 kcal The number of atoms in the molecule is 36 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. REAL300032218329.mol2 37 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 185.072 kcal (2) G-P(sol) polarization free energy of solvation -101.413 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.659 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -12.104 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.518 kcal (6) G-S(sol) free energy of system = (1) + (5) 71.554 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.06 seconds