Wall clock time and date at job start Wed Jan 15 2020 11:36:04 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 1.53000 * 1 3 3 H 1.09001 * 110.63977 * 2 1 4 4 C 1.54335 * 110.85031 * 236.83091 * 2 1 3 5 5 N 1.47025 * 107.26308 * 219.66937 * 4 2 1 6 6 C 1.34777 * 125.64578 * 178.85082 * 5 4 2 7 7 O 1.21554 * 120.00078 * 3.41809 * 6 5 4 8 8 C 1.47854 * 119.99792 * 183.42211 * 6 5 4 9 9 C 1.39725 * 120.12813 * 152.83686 * 8 6 5 10 10 C 1.38057 * 120.23207 * 179.97438 * 9 8 6 11 11 C 1.38139 * 120.27200 * 0.23233 * 10 9 8 12 12 C 1.39610 * 119.88913 * 359.49056 * 11 10 9 13 13 C 1.38842 * 120.25610 * 0.53120 * 12 11 10 14 Xx 1.57053 * 106.89435 * 180.31846 * 12 11 10 15 14 O 1.42002 * 126.47245 * 180.22556 * 14 12 11 16 15 O 1.42100 * 107.05056 * 359.56846 * 14 12 11 17 16 C 1.42644 * 108.81409 * 0.57235 * 16 14 12 18 17 C 1.47418 * 108.70414 * 358.59169 * 5 4 2 19 18 C 1.54911 * 104.83542 * 24.35006 * 18 5 4 20 19 H 1.08998 * 111.00072 * 81.10207 * 19 18 5 21 20 N 1.46497 * 111.00733 * 204.91749 * 19 18 5 22 21 C 1.34779 * 120.00355 * 273.54922 * 21 19 18 23 22 O 1.21593 * 119.99345 * 359.97438 * 22 21 19 24 23 C 1.47506 * 120.00275 * 179.97438 * 22 21 19 25 24 N 1.31179 * 122.57949 * 0.03015 * 24 22 21 26 25 S 1.56188 * 108.93472 * 179.97438 * 25 24 22 27 26 N 1.69341 * 97.40172 * 359.97438 * 26 25 24 28 27 C 1.30923 * 106.29585 * 359.75017 * 27 26 25 29 28 O 1.35792 * 123.73802 * 180.20169 * 28 27 26 30 29 H 1.09002 * 109.47460 * 296.85945 * 1 2 3 31 30 H 1.09001 * 109.47414 * 56.86257 * 1 2 3 32 31 H 1.09000 * 109.47056 * 176.86181 * 1 2 3 33 32 H 1.09000 * 109.98551 * 100.20049 * 4 2 1 34 33 H 1.08997 * 109.77722 * 339.02986 * 4 2 1 35 34 H 1.08000 * 119.88167 * 359.97379 * 9 8 6 36 35 H 1.07999 * 119.86209 * 179.97438 * 10 9 8 37 36 H 1.07998 * 120.19770 * 179.69809 * 13 12 11 38 37 H 0.96701 * 114.00132 * 180.02562 * 15 14 12 39 38 H 1.08997 * 109.49970 * 239.49213 * 17 16 14 40 39 H 1.09003 * 109.49655 * 119.47418 * 17 16 14 41 40 H 1.09000 * 110.37161 * 143.19120 * 18 5 4 42 41 H 1.09009 * 110.36640 * 265.51184 * 18 5 4 43 42 H 0.96998 * 120.00244 * 93.54354 * 21 19 18 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 1.5300 0.0000 0.0000 3 1 1.9142 1.0200 0.0000 4 6 2.0793 -0.7891 -1.2073 5 7 3.2446 -1.5519 -0.7362 6 6 3.9924 -2.3861 -1.4855 7 8 3.7606 -2.5099 -2.6723 8 6 5.0948 -3.1505 -0.8639 9 6 5.4949 -4.3733 -1.4090 10 6 6.5243 -5.0886 -0.8306 11 6 7.1634 -4.6036 0.2939 12 6 6.7742 -3.3800 0.8420 13 6 5.7397 -2.6536 0.2677 14 8 7.6511 -1.9999 2.9540 15 8 8.5705 -4.2389 2.1949 16 6 8.2898 -5.1478 1.1319 17 6 3.4632 -1.2486 0.6897 18 6 2.0789 -0.7933 1.2152 19 1 1.4454 -1.6510 1.4409 20 7 2.2213 0.0738 2.3874 21 6 2.3158 -0.4671 3.6183 22 8 2.2824 -1.6748 3.7558 23 6 2.4598 0.4059 4.7985 24 7 2.5010 1.7140 4.7087 25 16 2.6577 2.3157 6.1415 26 7 2.6809 0.8514 6.9917 27 6 2.5556 -0.0954 6.0962 28 8 2.5272 -1.4192 6.3972 29 1 -0.3634 0.4643 0.9168 30 1 -0.3634 0.5618 -0.8605 31 1 -0.3633 -1.0261 -0.0563 32 1 2.3814 -0.1003 -1.9962 33 1 1.3156 -1.4714 -1.5803 34 1 4.9971 -4.7601 -2.2859 35 1 6.8285 -6.0333 -1.2567 36 1 5.4362 -1.7095 0.6953 37 1 8.3037 -2.0267 3.6672 38 1 8.0014 -6.1139 1.5459 39 1 9.1785 -5.2688 0.5125 40 1 3.7960 -2.1404 1.2207 41 1 4.1932 -0.4464 0.7993 42 1 2.2477 1.0372 2.2777 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031394297.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 11:36:04 Heat of formation + Delta-G solvation = 28.100922 kcal Electronic energy + Delta-G solvation = -34131.675046 eV Core-core repulsion = 29245.529881 eV Total energy + Delta-G solvation = -4886.145164 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 = 25.44 seconds Orbital eigenvalues (eV) -42.28490 -41.43292 -40.56549 -39.66048 -38.69712 -36.76760 -35.68150 -34.78484 -34.05037 -32.79259 -32.29654 -32.22483 -31.70334 -30.19710 -28.44760 -27.39027 -26.89783 -24.90431 -23.96551 -23.32129 -22.15125 -21.88555 -21.06929 -20.74898 -19.61284 -18.75967 -18.44138 -18.01801 -17.80683 -17.18422 -16.98951 -16.74330 -16.30715 -16.09242 -15.91241 -15.61429 -15.26575 -15.24311 -15.10440 -14.92066 -14.76083 -14.49887 -14.43253 -14.33771 -14.17808 -13.94887 -13.65095 -13.52051 -13.23644 -13.13322 -12.64307 -12.47567 -12.34895 -12.21916 -11.83022 -11.63671 -11.46591 -11.41608 -11.08837 -10.94513 -10.80841 -10.63617 -10.36416 -10.06161 -9.99955 -9.94161 -9.43705 -8.62741 -6.72813 -2.97710 -1.03877 -0.69393 -0.50026 0.69240 1.13530 1.24564 1.36787 1.48848 1.94164 2.04196 2.40794 2.51535 2.57341 2.86681 3.09500 3.18804 3.24685 3.38068 3.64667 3.69659 3.79826 3.85364 4.00164 4.06483 4.08716 4.10353 4.11713 4.19758 4.25284 4.38198 4.44676 4.54633 4.58562 4.61147 4.64591 4.76806 4.83488 4.93643 4.95158 4.99787 5.06415 5.29573 5.37087 5.96251 6.11114 6.45157 6.59532 7.03501 7.12131 7.12818 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.007838 B = 0.003463 C = 0.002580 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3571.707277 B = 8082.587966 C =10848.270792 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.140 4.140 2 C -0.095 4.095 3 H 0.112 0.888 4 C 0.116 3.884 5 N -0.601 5.601 6 C 0.582 3.418 7 O -0.531 6.531 8 C -0.081 4.081 9 C -0.031 4.031 10 C -0.012 4.012 11 C -0.086 4.086 12 C 0.262 3.738 13 C -0.125 4.125 14 O -1.004 7.004 15 O -0.412 6.412 16 C 0.077 3.923 17 C 0.075 3.925 18 C 0.136 3.864 19 H 0.095 0.905 20 N -0.692 5.692 21 C 0.606 3.394 22 O -0.548 6.548 23 C -0.088 4.088 24 N -0.469 5.469 25 S 0.519 5.481 26 N -0.643 5.643 27 C 0.354 3.646 28 O -0.731 6.731 29 H 0.054 0.946 30 H 0.090 0.910 31 H 0.062 0.938 32 H 0.097 0.903 33 H 0.094 0.906 34 H 0.208 0.792 35 H 0.257 0.743 36 H 0.156 0.844 37 H 0.274 0.726 38 H 0.243 0.757 39 H 0.250 0.750 40 H 0.069 0.931 41 H 0.080 0.920 42 H 0.419 0.581 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.030 -9.065 -32.322 33.630 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 -0.197 4.197 2 C -0.114 4.114 3 H 0.130 0.870 4 C -0.005 4.005 5 N -0.333 5.333 6 C 0.371 3.629 7 O -0.409 6.409 8 C -0.084 4.084 9 C -0.048 4.048 10 C -0.028 4.028 11 C -0.087 4.087 12 C 0.251 3.749 13 C -0.143 4.143 14 O -0.820 6.820 15 O -0.354 6.354 16 C -0.005 4.005 17 C -0.050 4.050 18 C 0.030 3.970 19 H 0.113 0.887 20 N -0.346 5.346 21 C 0.388 3.612 22 O -0.423 6.423 23 C -0.276 4.276 24 N -0.319 5.319 25 S 0.558 5.442 26 N -0.517 5.517 27 C 0.138 3.862 28 O -0.643 6.643 29 H 0.073 0.927 30 H 0.109 0.891 31 H 0.081 0.919 32 H 0.116 0.884 33 H 0.112 0.888 34 H 0.225 0.775 35 H 0.273 0.727 36 H 0.173 0.827 37 H 0.102 0.898 38 H 0.256 0.744 39 H 0.263 0.737 40 H 0.087 0.913 41 H 0.098 0.902 42 H 0.257 0.743 Dipole moment (debyes) X Y Z Total from point charges 1.544 -8.446 -32.398 33.517 hybrid contribution 0.858 0.035 2.072 2.243 sum 2.401 -8.411 -30.326 31.562 Atomic orbital electron populations 1.21767 0.91386 1.03165 1.03373 1.22555 0.98423 1.00097 0.90307 0.86968 1.22306 0.86548 0.95076 0.96614 1.48289 1.31035 1.43672 1.10345 1.17502 0.81150 0.78871 0.85393 1.90849 1.70269 1.65902 1.13893 1.20063 0.97485 0.98538 0.92343 1.22300 0.94001 0.89231 0.99316 1.21775 0.91170 1.02068 0.87814 1.23188 1.01007 0.88413 0.96139 1.29460 0.90223 0.92699 0.62541 1.22337 0.93424 1.04082 0.94460 1.93453 1.59616 1.78861 1.50120 1.95431 1.62574 1.48417 1.28953 1.23198 0.92839 0.95586 0.88893 1.23114 0.99323 1.01263 0.81325 1.22244 0.94913 0.94887 0.84950 0.88719 1.45415 1.74632 1.11065 1.03505 1.16954 0.75894 0.85998 0.82374 1.90772 1.50254 1.15418 1.85849 1.22543 1.18160 0.89330 0.97570 1.71907 1.16246 1.12208 1.31564 1.80885 1.58796 1.17593 0.86888 1.77061 1.44082 1.01655 1.28901 1.21181 0.85566 0.92187 0.87286 1.93840 1.72750 1.08917 1.88791 0.92683 0.89092 0.91925 0.88438 0.88790 0.77467 0.72711 0.82707 0.89789 0.74372 0.73711 0.91276 0.90162 0.74324 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 289. 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 -0.14 -1.97 9.16 71.98 0.66 -1.31 16 2 C -0.09 -1.56 3.16 -9.60 -0.03 -1.59 16 3 H 0.11 1.55 7.99 -2.39 -0.02 1.53 16 4 C 0.12 1.74 6.48 86.73 0.56 2.30 16 5 N -0.60 -12.15 3.33 -815.16 -2.71 -14.86 16 6 C 0.58 11.09 7.64 86.79 0.66 11.75 16 7 O -0.53 -11.13 16.98 -3.89 -0.07 -11.19 16 8 C -0.08 -1.26 5.70 -20.09 -0.11 -1.37 16 9 C -0.03 -0.11 9.59 22.59 0.22 0.10 16 10 C -0.01 0.03 10.02 22.20 0.22 0.25 16 11 C -0.09 -0.77 6.31 -19.60 -0.12 -0.89 16 12 C 0.26 7.10 10.26 22.75 0.23 7.33 16 13 C -0.12 -3.10 7.98 22.70 0.18 -2.91 16 14 O -1.00 -68.27 18.54 -128.57 -2.38 -70.66 16 15 O -0.41 -13.93 15.05 -128.57 -1.94 -15.86 16 16 C 0.08 0.60 7.74 71.19 0.55 1.15 16 17 C 0.07 2.03 4.71 86.86 0.41 2.44 16 18 C 0.14 3.75 2.77 46.38 0.13 3.88 16 19 H 0.09 2.93 7.63 -2.39 -0.02 2.91 16 20 N -0.69 -24.76 5.23 -439.15 -2.30 -27.05 16 21 C 0.61 31.49 7.81 86.69 0.68 32.16 16 22 O -0.55 -33.28 15.47 13.48 0.21 -33.07 16 23 C -0.09 -5.00 6.69 41.98 0.28 -4.72 16 24 N -0.47 -22.14 10.83 -77.92 -0.84 -22.99 16 25 S 0.52 23.59 24.20 -56.49 -1.37 22.22 16 26 N -0.64 -39.91 12.18 -177.24 -2.16 -42.07 16 27 C 0.35 24.38 8.19 85.12 0.70 25.08 16 28 O -0.73 -59.38 17.64 -73.73 -1.30 -60.68 16 29 H 0.05 0.96 8.14 -2.39 -0.02 0.94 16 30 H 0.09 0.83 8.14 -2.39 -0.02 0.81 16 31 H 0.06 0.89 8.07 -2.39 -0.02 0.87 16 32 H 0.10 1.21 8.14 -2.39 -0.02 1.19 16 33 H 0.09 1.23 7.77 -2.39 -0.02 1.21 16 34 H 0.21 -0.46 7.87 -2.91 -0.02 -0.48 16 35 H 0.26 -4.18 8.06 -2.91 -0.02 -4.20 16 36 H 0.16 4.86 4.56 -2.91 -0.01 4.85 16 37 H 0.27 18.45 9.30 -74.06 -0.69 17.76 16 38 H 0.24 -0.53 8.14 -2.39 -0.02 -0.55 16 39 H 0.25 -1.07 8.14 -2.39 -0.02 -1.09 16 40 H 0.07 2.25 6.16 -2.39 -0.01 2.24 16 41 H 0.08 2.28 7.29 -2.38 -0.02 2.27 16 42 H 0.42 12.85 8.00 -92.71 -0.74 12.11 16 Total: -1.00 -148.87 377.07 -11.33 -160.20 By element: Atomic # 1 Polarization: 44.05 SS G_CDS: -1.69 Total: 42.36 kcal Atomic # 6 Polarization: 68.43 SS G_CDS: 5.21 Total: 73.64 kcal Atomic # 7 Polarization: -98.96 SS G_CDS: -8.01 Total: -106.97 kcal Atomic # 8 Polarization: -185.98 SS G_CDS: -5.48 Total: -191.46 kcal Atomic # 16 Polarization: 23.59 SS G_CDS: -1.37 Total: 22.22 kcal Total: -148.87 -11.33 -160.20 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. REAL300031394297.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 188.305 kcal (2) G-P(sol) polarization free energy of solvation -148.870 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 39.434 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.333 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -160.204 kcal (6) G-S(sol) free energy of system = (1) + (5) 28.101 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.44 seconds