Wall clock time and date at job start Mon Jan 13 2020 22:17:55 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 1.21917 * 1 3 3 O 1.21925 * 120.00068 * 2 1 4 4 C 1.50697 * 120.00173 * 180.02562 * 2 1 3 5 5 C 1.50704 * 109.21860 * 359.97438 * 4 2 1 6 6 O 1.21286 * 119.99541 * 246.01040 * 5 4 2 7 7 N 1.34773 * 120.00401 * 66.01737 * 5 4 2 8 8 C 1.46920 * 120.63509 * 173.47178 * 7 5 4 9 9 C 1.53189 * 108.77603 * 126.41049 * 8 7 5 10 10 C 1.53043 * 109.31135 * 54.64058 * 9 8 7 11 11 C 1.52997 * 109.46166 * 178.61365 * 10 9 8 12 Xx 1.56999 * 109.47273 * 184.99546 * 11 10 9 13 12 O 1.41996 * 120.00150 * 0.02562 * 12 11 10 14 13 O 1.42006 * 119.99835 * 179.97438 * 12 11 10 15 14 C 1.53040 * 109.53560 * 298.63310 * 10 9 8 16 15 C 1.46929 * 120.62668 * 353.49580 * 7 5 4 17 16 C 1.52586 * 109.22920 * 119.39959 * 4 2 1 18 17 C 1.53015 * 109.99558 * 191.00378 * 17 4 2 19 18 S 1.81749 * 108.81740 * 296.93966 * 18 17 4 20 19 C 1.81746 * 102.21893 * 53.26950 * 19 18 17 21 20 C 1.52584 * 109.22680 * 240.59628 * 4 2 1 22 21 H 1.09007 * 109.58463 * 6.62421 * 8 7 5 23 22 H 1.09000 * 109.70563 * 246.27296 * 8 7 5 24 23 H 1.08993 * 109.49799 * 294.68597 * 9 8 7 25 24 H 1.09003 * 109.49424 * 174.58664 * 9 8 7 26 25 H 1.09000 * 109.46419 * 58.64750 * 10 9 8 27 26 H 1.08999 * 109.46820 * 304.99872 * 11 10 9 28 27 H 1.09005 * 109.47009 * 64.99418 * 11 10 9 29 28 H 0.96699 * 114.00323 * 180.02562 * 13 12 11 30 29 H 0.96701 * 113.99778 * 180.02562 * 14 12 11 31 30 H 1.09000 * 109.49896 * 181.31972 * 15 10 9 32 31 H 1.09001 * 109.49735 * 301.41323 * 15 10 9 33 32 H 1.08998 * 109.58625 * 353.37038 * 16 7 5 34 33 H 1.08998 * 109.58830 * 113.79984 * 16 7 5 35 34 H 1.08993 * 109.38562 * 311.10849 * 17 4 2 36 35 H 1.08997 * 109.38786 * 70.80874 * 17 4 2 37 36 H 1.09001 * 109.58775 * 177.13878 * 18 17 4 38 37 H 1.09006 * 109.69740 * 56.80427 * 18 17 4 39 38 H 1.09003 * 109.57327 * 186.92901 * 20 19 18 40 39 H 1.08994 * 109.68368 * 66.60730 * 20 19 18 41 40 H 1.08993 * 109.39421 * 289.18975 * 21 4 2 42 41 H 1.09000 * 109.38911 * 48.89990 * 21 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 0.9884 -2.4462 -0.0005 6 8 0.9161 -3.1845 0.9591 7 7 0.1885 -2.6465 -1.0666 8 6 -0.6732 -3.8339 -1.1434 9 6 -2.1139 -3.3817 -1.4016 10 6 -2.1507 -2.4967 -2.6496 11 6 -3.5932 -2.0713 -2.9305 12 8 -2.4607 -1.0501 -5.0246 13 8 -4.8892 -0.7682 -4.7562 14 6 -1.2878 -1.2535 -2.4210 15 6 0.1622 -1.6816 -2.1743 16 6 2.8365 -1.3861 -1.2558 17 6 3.3944 -2.8018 -1.4166 18 16 4.4751 -3.1701 -0.0025 19 6 3.3951 -2.8037 1.4127 20 6 2.8365 -1.3871 1.2545 21 1 -0.6252 -4.3818 -0.2023 22 1 -0.3406 -4.4773 -1.9580 23 1 -2.4769 -2.8161 -0.5435 24 1 -2.7471 -4.2553 -1.5563 25 1 -1.7642 -3.0550 -3.5023 26 1 -4.2247 -2.9564 -3.0065 27 1 -3.9503 -1.4389 -2.1177 28 1 -2.5949 -0.5478 -5.8399 29 1 -4.8239 -0.2897 -5.5939 30 1 -1.3332 -0.6123 -3.3012 31 1 -1.6587 -0.7078 -1.5533 32 1 0.7614 -0.8092 -1.9133 33 1 0.5638 -2.1473 -3.0742 34 1 2.2323 -1.1351 -2.1275 35 1 3.6617 -0.6787 -1.1734 36 1 3.9682 -2.8656 -2.3411 37 1 2.5739 -3.5189 -1.4458 38 1 3.9695 -2.8687 2.3368 39 1 2.5734 -3.5191 1.4423 40 1 3.6617 -0.6797 1.1728 41 1 2.2323 -1.1370 2.1266 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850773.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:17:55 Heat of formation + Delta-G solvation = -107.328899 kcal Electronic energy + Delta-G solvation = -27570.276577 eV Core-core repulsion = 23616.581832 eV Total energy + Delta-G solvation = -3953.694745 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.137 amu Computer time = 1.02 seconds Orbital eigenvalues (eV) -42.35941 -39.70271 -38.98077 -36.60220 -35.40096 -34.80249 -32.83141 -32.55812 -32.20077 -31.97925 -29.71938 -28.59564 -24.99942 -24.72385 -23.87072 -22.85815 -21.83501 -20.96177 -19.78354 -18.08189 -17.83200 -17.30117 -16.63614 -16.26968 -15.91383 -15.75130 -15.65338 -15.52450 -15.35873 -15.13784 -14.93056 -14.74311 -14.53459 -14.32411 -14.15049 -13.91687 -13.75492 -13.55232 -13.48795 -13.12378 -13.05251 -12.42641 -12.35906 -12.26343 -11.95314 -11.72696 -11.33012 -11.10993 -10.85530 -10.75663 -10.42747 -10.28249 -10.16592 -9.87676 -9.67684 -9.51146 -8.65598 -6.28698 -1.96309 0.80012 1.45082 1.57518 2.03391 2.74950 2.88290 3.23020 3.33262 3.42830 3.56064 3.62173 3.79557 3.82331 3.89830 3.98305 3.99150 4.13679 4.16236 4.22558 4.26604 4.34842 4.46999 4.56338 4.58406 4.62948 4.65729 4.72008 4.78270 4.85115 4.90644 4.93689 5.01362 5.09124 5.16798 5.35779 5.65892 6.28922 6.66448 6.85301 7.13855 7.94578 8.27879 Molecular weight = 303.14amu Principal moments of inertia in cm(-1) A = 0.020792 B = 0.005384 C = 0.005089 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1346.377956 B = 5199.042742 C = 5500.978489 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.500 3.500 3 O -0.725 6.725 4 C -0.154 4.154 5 C 0.557 3.443 6 O -0.569 6.569 7 N -0.596 5.596 8 C 0.105 3.895 9 C -0.101 4.101 10 C -0.135 4.135 11 C 0.407 3.593 12 O -0.725 6.725 13 O -0.814 6.814 14 C -0.130 4.130 15 C 0.114 3.886 16 C -0.102 4.102 17 C -0.068 4.068 18 S -0.280 6.280 19 C -0.091 4.091 20 C -0.076 4.076 21 H 0.097 0.903 22 H 0.105 0.895 23 H 0.076 0.924 24 H 0.152 0.848 25 H 0.135 0.865 26 H 0.207 0.793 27 H 0.160 0.840 28 H 0.326 0.674 29 H 0.320 0.680 30 H 0.081 0.919 31 H 0.057 0.943 32 H 0.065 0.935 33 H 0.084 0.916 34 H 0.086 0.914 35 H 0.071 0.929 36 H 0.132 0.868 37 H 0.085 0.915 38 H 0.111 0.889 39 H 0.122 0.878 40 H 0.067 0.933 41 H 0.046 0.954 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.951 -15.871 -3.483 16.514 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 -0.615 6.615 2 C 0.337 3.663 3 O -0.642 6.642 4 C -0.160 4.160 5 C 0.347 3.653 6 O -0.451 6.451 7 N -0.327 5.327 8 C -0.016 4.016 9 C -0.139 4.139 10 C -0.153 4.153 11 C 0.368 3.632 12 O -0.557 6.557 13 O -0.645 6.645 14 C -0.168 4.168 15 C -0.009 4.009 16 C -0.141 4.141 17 C -0.216 4.216 18 S -0.055 6.055 19 C -0.238 4.238 20 C -0.115 4.115 21 H 0.115 0.885 22 H 0.123 0.877 23 H 0.095 0.905 24 H 0.170 0.830 25 H 0.152 0.848 26 H 0.224 0.776 27 H 0.177 0.823 28 H 0.160 0.840 29 H 0.153 0.847 30 H 0.100 0.900 31 H 0.076 0.924 32 H 0.084 0.916 33 H 0.102 0.898 34 H 0.104 0.896 35 H 0.089 0.911 36 H 0.150 0.850 37 H 0.103 0.897 38 H 0.129 0.871 39 H 0.139 0.861 40 H 0.086 0.914 41 H 0.065 0.935 Dipole moment (debyes) X Y Z Total from point charges -2.089 -17.084 -1.636 17.289 hybrid contribution -0.902 2.347 -1.266 2.815 sum -2.991 -14.737 -2.902 15.315 Atomic orbital electron populations 1.90612 1.18097 1.90693 1.62061 1.18223 0.86119 0.86405 0.75578 1.90644 1.74484 1.35783 1.63300 1.21898 0.97364 0.98081 0.98641 1.19983 0.80603 0.83227 0.81520 1.90356 1.70676 1.49796 1.34293 1.47886 1.41403 1.23994 1.19460 1.21881 0.88417 0.86571 1.04686 1.22054 0.98877 1.00237 0.92705 1.22496 0.93394 0.98354 1.01022 1.32774 0.99657 0.87359 0.43388 1.93387 1.40114 1.78809 1.43431 1.93392 1.50414 1.79637 1.41039 1.21992 0.94959 0.97490 1.02382 1.21883 0.98097 0.92409 0.88462 1.21761 0.99355 0.96986 0.96022 1.23459 1.01278 0.97799 0.99090 1.86314 1.26775 1.88752 1.03638 1.24044 1.02093 0.99778 0.97911 1.21159 0.98069 0.96872 0.95442 0.88521 0.87744 0.90538 0.82997 0.84761 0.77629 0.82260 0.83998 0.84730 0.90047 0.92399 0.91639 0.89767 0.89575 0.91062 0.84979 0.89688 0.87109 0.86064 0.91445 0.93504 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.70 -42.95 13.96 19.06 0.27 -42.68 16 2 C 0.50 29.53 5.00 71.23 0.36 29.89 16 3 O -0.72 -48.73 17.76 19.04 0.34 -48.39 16 4 C -0.15 -7.05 0.42 -53.95 -0.02 -7.07 16 5 C 0.56 22.61 3.86 87.66 0.34 22.94 16 6 O -0.57 -24.03 12.56 -3.05 -0.04 -24.07 16 7 N -0.60 -19.05 2.57 -818.91 -2.10 -21.16 16 8 C 0.11 2.07 6.44 86.36 0.56 2.63 16 9 C -0.10 -1.18 5.36 30.67 0.16 -1.02 16 10 C -0.13 -2.15 1.86 -10.77 -0.02 -2.17 16 11 C 0.41 5.10 9.01 71.98 0.65 5.75 16 12 O -0.73 -25.83 14.55 -127.47 -1.85 -27.68 16 13 O -0.81 -31.71 17.78 -127.47 -2.27 -33.97 16 14 C -0.13 -3.99 5.06 30.67 0.16 -3.84 16 15 C 0.11 3.81 3.77 86.36 0.33 4.14 16 16 C -0.10 -3.95 4.10 30.46 0.12 -3.83 16 17 C -0.07 -2.08 6.15 71.99 0.44 -1.64 16 18 S -0.28 -9.16 22.33 -56.49 -1.26 -10.42 16 19 C -0.09 -3.28 6.06 72.01 0.44 -2.84 16 20 C -0.08 -3.33 4.30 30.49 0.13 -3.20 16 21 H 0.10 2.11 7.00 -2.38 -0.02 2.10 16 22 H 0.10 1.39 8.14 -2.39 -0.02 1.37 16 23 H 0.08 1.18 8.14 -2.39 -0.02 1.16 16 24 H 0.15 -0.03 8.14 -2.39 -0.02 -0.05 16 25 H 0.13 1.93 8.03 -2.39 -0.02 1.91 16 26 H 0.21 -0.15 8.14 -2.39 -0.02 -0.17 16 27 H 0.16 1.46 8.14 -2.38 -0.02 1.44 16 28 H 0.33 11.11 8.90 -74.06 -0.66 10.45 16 29 H 0.32 11.74 8.90 -74.06 -0.66 11.09 16 30 H 0.08 2.92 5.86 -2.39 -0.01 2.91 16 31 H 0.06 2.19 6.91 -2.39 -0.02 2.17 16 32 H 0.07 2.87 2.97 -2.39 -0.01 2.86 16 33 H 0.08 2.30 8.11 -2.39 -0.02 2.28 16 34 H 0.09 3.25 4.81 -2.39 -0.01 3.24 16 35 H 0.07 2.96 8.06 -2.39 -0.02 2.94 16 36 H 0.13 3.23 8.14 -2.39 -0.02 3.21 16 37 H 0.08 2.50 6.63 -2.38 -0.02 2.48 16 38 H 0.11 3.52 8.14 -2.39 -0.02 3.50 16 39 H 0.12 4.63 4.79 -11.58 -0.06 4.58 16 40 H 0.07 3.05 8.06 -2.39 -0.02 3.03 16 41 H 0.05 2.22 8.09 -2.39 -0.02 2.20 16 Total: -1.00 -98.96 317.02 -4.97 -103.93 By element: Atomic # 1 Polarization: 66.37 SS G_CDS: -1.69 Total: 64.69 kcal Atomic # 6 Polarization: 36.11 SS G_CDS: 3.64 Total: 39.75 kcal Atomic # 7 Polarization: -19.05 SS G_CDS: -2.10 Total: -21.16 kcal Atomic # 8 Polarization: -173.24 SS G_CDS: -3.56 Total: -176.79 kcal Atomic # 16 Polarization: -9.16 SS G_CDS: -1.26 Total: -10.42 kcal Total: -98.96 -4.97 -103.93 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. REAL300009850773.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 -3.396 kcal (2) G-P(sol) polarization free energy of solvation -98.960 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -102.356 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.973 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.933 kcal (6) G-S(sol) free energy of system = (1) + (5) -107.329 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.02 seconds