Wall clock time and date at job start Wed Jan 15 2020 14:09:37 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 C 1.52993 * 109.47271 * 2 1 4 4 N 1.46500 * 109.47334 * 184.99700 * 3 2 1 5 5 C 1.34782 * 120.00050 * 180.02562 * 4 3 2 6 6 O 1.21546 * 119.99956 * 359.97438 * 5 4 3 7 7 C 1.47858 * 120.00022 * 180.02562 * 5 4 3 8 8 C 1.39721 * 120.12621 * 359.97438 * 7 5 4 9 9 C 1.38061 * 120.23490 * 179.97438 * 8 7 5 10 10 C 1.38145 * 120.26549 * 0.02562 * 9 8 7 11 11 C 1.39606 * 119.89523 * 359.97438 * 10 9 8 12 12 C 1.38840 * 120.25366 * 359.74335 * 11 10 9 13 Xx 1.57047 * 106.89979 * 179.97438 * 11 10 9 14 13 O 1.42000 * 126.47902 * 180.02562 * 13 11 10 15 14 O 1.42092 * 107.04859 * 0.02562 * 13 11 10 16 15 C 1.42634 * 108.82016 * 359.97438 * 15 13 11 17 16 N 1.46502 * 109.47165 * 240.00210 * 2 1 3 18 17 C 1.46502 * 120.00190 * 60.00190 * 17 2 1 19 18 C 1.34775 * 120.00064 * 239.72464 * 17 2 1 20 19 O 1.21597 * 120.00048 * 5.41054 * 19 17 2 21 20 C 1.47515 * 120.00315 * 185.41038 * 19 17 2 22 21 N 1.31167 * 122.57557 * 5.64801 * 21 19 17 23 22 S 1.56195 * 108.93335 * 179.88827 * 22 21 19 24 23 N 1.69336 * 97.39942 * 0.32834 * 23 22 21 25 24 C 1.30917 * 106.29941 * 359.80861 * 24 23 22 26 25 O 1.35792 * 123.74053 * 179.97438 * 25 24 23 27 26 H 1.09007 * 109.46868 * 179.97438 * 1 2 3 28 27 H 1.08999 * 109.47193 * 299.99665 * 1 2 3 29 28 H 1.09006 * 109.46917 * 59.99917 * 1 2 3 30 29 H 1.09001 * 109.47091 * 120.00529 * 2 1 3 31 30 H 1.08995 * 109.47691 * 304.99985 * 3 2 1 32 31 H 1.09007 * 109.47147 * 64.99911 * 3 2 1 33 32 H 0.96999 * 119.99794 * 0.02562 * 4 3 2 34 33 H 1.08008 * 119.88360 * 359.95848 * 8 7 5 35 34 H 1.08001 * 119.87051 * 180.02562 * 9 8 7 36 35 H 1.08005 * 120.19776 * 180.27825 * 12 11 10 37 36 H 0.96701 * 114.00714 * 179.97438 * 14 13 11 38 37 H 1.09001 * 109.50243 * 240.01489 * 16 15 13 39 38 H 1.09000 * 109.46357 * 119.97175 * 16 15 13 40 39 H 1.08997 * 109.46837 * 95.31577 * 18 17 2 41 40 H 1.09002 * 109.46847 * 215.32240 * 18 17 2 42 41 H 1.09010 * 109.46613 * 335.31661 * 18 17 2 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 6 2.0400 1.4424 0.0000 4 7 3.5001 1.4442 -0.1203 5 6 4.1731 2.6117 -0.1412 6 8 3.5687 3.6632 -0.0608 7 6 5.6467 2.6135 -0.2632 8 6 6.3441 1.4064 -0.3564 9 6 7.7199 1.4055 -0.4710 10 6 8.4175 2.5977 -0.4937 11 6 7.7290 3.8086 -0.4011 12 6 6.3450 3.8197 -0.2916 13 8 8.5575 6.3479 -0.3938 14 8 10.0737 4.3228 -0.5798 15 6 9.8864 2.9090 -0.6060 16 7 2.0183 -0.6906 -1.1962 17 6 1.6645 -0.1900 -2.5268 18 6 2.7978 -1.7831 -1.0726 19 8 3.0150 -2.2537 0.0274 20 6 3.3873 -2.4081 -2.2717 21 7 3.2765 -1.8832 -3.4686 22 16 4.0165 -2.7995 -4.4945 23 7 4.5347 -3.9809 -3.3974 24 6 4.1002 -3.6055 -2.2209 25 8 4.3190 -4.3050 -1.0777 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 1.8933 -0.5139 0.8899 30 1 1.6055 1.9815 -0.8417 31 1 1.7516 1.9298 0.9314 32 1 3.9824 0.6051 -0.1849 33 1 5.8050 0.4707 -0.3386 34 1 8.2531 0.4690 -0.5430 35 1 5.8129 4.7572 -0.2245 36 1 9.3557 6.8915 -0.4432 37 1 10.4195 2.4558 0.2298 38 1 10.2724 2.5088 -1.5435 39 1 2.4622 0.4542 -2.8966 40 1 1.5313 -1.0308 -3.2077 41 1 0.7366 0.3789 -2.4660 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300032420954.mol2 42 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 14:09:37 Heat of formation + Delta-G solvation = 33.514566 kcal Electronic energy + Delta-G solvation = -32519.089693 eV Core-core repulsion = 27761.405422 eV Total energy + Delta-G solvation = -4757.684271 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 1.70 seconds Orbital eigenvalues (eV) -42.01357 -41.48425 -40.27335 -39.51666 -37.66514 -36.74590 -35.66313 -34.64136 -33.22497 -32.83914 -32.18107 -31.79742 -31.74910 -28.38326 -27.99911 -27.11454 -26.60496 -24.04439 -23.86465 -23.25123 -21.53642 -21.12455 -20.16646 -19.62579 -19.16588 -17.97690 -17.83877 -17.42393 -17.24010 -16.79574 -16.63308 -16.52543 -16.05909 -15.81914 -15.50321 -15.41624 -15.24739 -15.03918 -14.76353 -14.55172 -14.40930 -14.24223 -14.02527 -13.93281 -13.73453 -13.71691 -13.22696 -13.09299 -13.01380 -12.80937 -12.44242 -12.09665 -11.84643 -11.64283 -11.43693 -11.00629 -11.00266 -10.88828 -10.85318 -10.46530 -10.33139 -10.14290 -9.77574 -9.71958 -9.44655 -8.48049 -6.72829 -3.05666 -1.09822 -0.68321 -0.33221 0.86906 1.17538 1.39195 1.61182 1.66306 2.00346 2.04082 2.54770 2.55881 2.67391 3.10857 3.15054 3.25255 3.50685 3.63449 3.82533 4.01289 4.10632 4.11190 4.15527 4.21070 4.22489 4.26181 4.29529 4.35173 4.49129 4.58969 4.65114 4.73735 4.78182 4.83611 4.86067 4.89046 4.99367 5.05902 5.15417 5.32867 5.66561 6.09308 6.17310 6.47046 6.76470 7.15152 7.18629 7.23507 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.009382 B = 0.003325 C = 0.002733 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2983.707899 B = 8418.532662 C =10241.692431 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C 0.124 3.876 3 C 0.114 3.886 4 N -0.703 5.703 5 C 0.563 3.437 6 O -0.556 6.556 7 C -0.076 4.076 8 C -0.063 4.063 9 C -0.022 4.022 10 C -0.079 4.079 11 C 0.272 3.728 12 C -0.078 4.078 13 O -0.987 6.987 14 O -0.401 6.401 15 C 0.080 3.920 16 N -0.595 5.595 17 C 0.089 3.911 18 C 0.601 3.399 19 O -0.547 6.547 20 C -0.078 4.078 21 N -0.456 5.456 22 S 0.485 5.515 23 N -0.644 5.644 24 C 0.359 3.641 25 O -0.730 6.730 26 H 0.053 0.947 27 H 0.094 0.906 28 H 0.080 0.920 29 H 0.093 0.907 30 H 0.088 0.912 31 H 0.098 0.902 32 H 0.406 0.594 33 H 0.174 0.826 34 H 0.236 0.764 35 H 0.159 0.841 36 H 0.282 0.718 37 H 0.244 0.756 38 H 0.244 0.756 39 H 0.059 0.941 40 H 0.073 0.927 41 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.063 3.921 -1.291 4.262 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 -0.210 4.210 2 C 0.021 3.979 3 C -0.009 4.009 4 N -0.354 5.354 5 C 0.349 3.651 6 O -0.436 6.436 7 C -0.080 4.080 8 C -0.081 4.081 9 C -0.038 4.038 10 C -0.080 4.080 11 C 0.259 3.741 12 C -0.097 4.097 13 O -0.802 6.802 14 O -0.343 6.343 15 C -0.002 4.002 16 N -0.330 5.330 17 C -0.054 4.054 18 C 0.385 3.615 19 O -0.423 6.423 20 C -0.266 4.266 21 N -0.305 5.305 22 S 0.525 5.475 23 N -0.517 5.517 24 C 0.142 3.858 25 O -0.642 6.642 26 H 0.072 0.928 27 H 0.113 0.887 28 H 0.099 0.901 29 H 0.112 0.888 30 H 0.106 0.894 31 H 0.116 0.884 32 H 0.243 0.757 33 H 0.191 0.809 34 H 0.253 0.747 35 H 0.176 0.824 36 H 0.110 0.890 37 H 0.257 0.743 38 H 0.257 0.743 39 H 0.078 0.922 40 H 0.091 0.909 41 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges -1.678 4.186 -2.068 4.961 hybrid contribution 0.657 0.959 1.490 1.890 sum -1.021 5.145 -0.577 5.277 Atomic orbital electron populations 1.22041 0.91282 1.03005 1.04687 1.21486 0.96856 0.91031 0.88515 1.21973 0.78194 0.96287 1.04471 1.45823 1.08983 1.07893 1.72700 1.17865 0.86215 0.84013 0.77037 1.90848 1.69829 1.32016 1.50860 1.19781 0.93479 0.89890 1.04806 1.22152 0.95653 0.97650 0.92622 1.21494 0.92318 0.95783 0.94249 1.22939 1.01211 0.85152 0.98736 1.29350 0.81291 0.54487 1.08981 1.21464 0.90451 1.00800 0.96958 1.93471 1.35625 1.51571 1.99548 1.95367 1.91666 1.18803 1.28424 1.23129 0.87922 0.88469 1.00653 1.47799 1.49467 1.26983 1.08704 1.22039 1.01190 1.00336 0.81810 1.17060 0.78455 0.80010 0.86000 1.90798 1.61655 1.62772 1.27119 1.22524 1.11720 0.99993 0.92400 1.72626 1.19743 1.32056 1.06042 1.81286 1.39062 1.06510 1.20625 1.77141 1.39795 1.28868 1.05855 1.21155 0.86111 0.88666 0.89827 1.93866 1.76292 1.65298 1.28780 0.92788 0.88712 0.90132 0.88848 0.89407 0.88369 0.75662 0.80922 0.74738 0.82362 0.88961 0.74347 0.74271 0.92217 0.90881 0.88692 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 C -0.15 -2.26 9.18 71.98 0.66 -1.60 16 2 C 0.12 2.50 2.79 44.99 0.13 2.63 16 3 C 0.11 1.95 4.97 86.38 0.43 2.38 16 4 N -0.70 -13.36 5.34 -465.97 -2.49 -15.85 16 5 C 0.56 12.15 7.77 86.79 0.67 12.82 16 6 O -0.56 -15.93 16.35 -3.86 -0.06 -15.99 16 7 C -0.08 -1.32 5.87 -20.09 -0.12 -1.44 16 8 C -0.06 -0.63 9.54 22.59 0.22 -0.42 16 9 C -0.02 -0.08 10.02 22.21 0.22 0.14 16 10 C -0.08 -0.72 6.31 -19.60 -0.12 -0.84 16 11 C 0.27 6.30 10.26 22.74 0.23 6.54 16 12 C -0.08 -1.77 9.64 22.70 0.22 -1.55 16 13 O -0.99 -55.79 18.54 -128.57 -2.38 -58.18 16 14 O -0.40 -11.22 15.05 -128.57 -1.93 -13.15 16 15 C 0.08 0.50 7.74 71.20 0.55 1.05 16 16 N -0.59 -15.64 2.25 -826.36 -1.86 -17.49 16 17 C 0.09 1.91 8.32 127.77 1.06 2.97 16 18 C 0.60 23.34 7.34 86.69 0.64 23.97 16 19 O -0.55 -25.69 15.08 13.31 0.20 -25.49 16 20 C -0.08 -3.38 6.46 41.98 0.27 -3.11 16 21 N -0.46 -15.98 7.63 -77.94 -0.59 -16.57 16 22 S 0.48 16.98 24.20 -56.49 -1.37 15.61 16 23 N -0.64 -32.31 12.18 -177.25 -2.16 -34.46 16 24 C 0.36 19.81 8.18 85.12 0.70 20.51 16 25 O -0.73 -49.35 17.66 -73.89 -1.30 -50.66 16 26 H 0.05 1.00 8.14 -2.38 -0.02 0.98 16 27 H 0.09 1.00 8.14 -2.39 -0.02 0.98 16 28 H 0.08 0.93 6.67 -2.38 -0.02 0.92 16 29 H 0.09 2.29 6.91 -2.39 -0.02 2.27 16 30 H 0.09 1.40 7.84 -2.39 -0.02 1.38 16 31 H 0.10 1.50 8.14 -2.38 -0.02 1.48 16 32 H 0.41 7.86 5.88 -92.71 -0.55 7.31 16 33 H 0.17 1.66 6.39 -2.91 -0.02 1.64 16 34 H 0.24 -1.35 8.06 -2.91 -0.02 -1.38 16 35 H 0.16 4.47 7.65 -2.91 -0.02 4.45 16 36 H 0.28 15.33 9.30 -74.06 -0.69 14.65 16 37 H 0.24 -0.94 8.14 -2.39 -0.02 -0.96 16 38 H 0.24 -0.87 8.14 -2.39 -0.02 -0.89 16 39 H 0.06 1.25 8.07 -2.39 -0.02 1.23 16 40 H 0.07 1.88 5.83 -2.39 -0.01 1.87 16 41 H 0.09 1.40 6.44 -2.38 -0.02 1.38 16 Total: -1.00 -121.18 368.42 -9.69 -130.87 By element: Atomic # 1 Polarization: 38.80 SS G_CDS: -1.50 Total: 37.30 kcal Atomic # 6 Polarization: 58.30 SS G_CDS: 5.76 Total: 64.06 kcal Atomic # 7 Polarization: -77.28 SS G_CDS: -7.10 Total: -84.38 kcal Atomic # 8 Polarization: -157.98 SS G_CDS: -5.49 Total: -163.46 kcal Atomic # 16 Polarization: 16.98 SS G_CDS: -1.37 Total: 15.61 kcal Total: -121.18 -9.69 -130.87 kcal The number of atoms in the molecule is 41 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. REAL300032420954.mol2 42 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 164.383 kcal (2) G-P(sol) polarization free energy of solvation -121.180 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 43.203 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.689 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.869 kcal (6) G-S(sol) free energy of system = (1) + (5) 33.515 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.71 seconds