Wall clock time and date at job start Mon Jan 13 2020 21:52:59 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 1.52999 * 1 3 3 C 1.53005 * 115.56330 * 2 1 4 4 C 1.53006 * 117.50142 * 214.30958 * 2 1 3 5 5 C 1.52997 * 59.99895 * 252.51332 * 4 2 1 6 6 C 1.50705 * 117.49895 * 252.48614 * 5 4 2 7 7 O 1.21924 * 119.99906 * 248.75258 * 6 5 4 8 8 O 1.21915 * 120.00205 * 68.74121 * 6 5 4 9 9 C 1.50702 * 117.50179 * 107.49067 * 5 4 2 10 10 O 1.21282 * 119.99770 * 291.38708 * 9 5 4 11 11 N 1.34771 * 120.00135 * 111.38612 * 9 5 4 12 12 C 1.39676 * 120.00111 * 184.37535 * 11 9 5 13 13 C 1.37842 * 119.64861 * 144.80775 * 12 11 9 14 14 C 1.40289 * 119.56690 * 179.97438 * 13 12 11 15 15 C 1.40759 * 120.96848 * 180.02562 * 14 13 12 16 16 C 1.35725 * 120.00112 * 179.97438 * 15 14 13 17 17 C 1.40480 * 120.83417 * 359.97438 * 16 15 14 18 Xx 1.57002 * 119.71389 * 179.97438 * 17 16 15 19 18 O 1.42003 * 120.00139 * 0.02562 * 18 17 16 20 19 O 1.41994 * 119.99837 * 180.02562 * 18 17 16 21 20 C 1.38434 * 120.56567 * 359.74959 * 17 16 15 22 21 C 1.40174 * 119.49760 * 0.50484 * 21 17 16 23 22 C 1.40768 * 120.99107 * 179.77002 * 22 21 17 24 23 C 1.35867 * 119.90323 * 179.71286 * 23 22 21 25 24 H 1.08995 * 109.47320 * 274.31429 * 1 2 3 26 25 H 1.09001 * 109.46676 * 34.31212 * 1 2 3 27 26 H 1.09000 * 109.46864 * 154.30880 * 1 2 3 28 27 H 1.09003 * 109.47058 * 205.68750 * 3 2 1 29 28 H 1.08994 * 109.46857 * 325.68706 * 3 2 1 30 29 H 1.08999 * 109.46740 * 85.68681 * 3 2 1 31 30 H 1.09000 * 117.50120 * 145.02042 * 4 2 1 32 31 H 1.09000 * 117.51190 * 359.97438 * 4 2 1 33 32 H 0.96998 * 120.00039 * 4.38111 * 11 9 5 34 33 H 1.07994 * 120.22181 * 359.96439 * 13 12 11 35 34 H 1.08006 * 120.00351 * 359.95648 * 15 14 13 36 35 H 1.07989 * 119.58613 * 180.02562 * 16 15 14 37 36 H 0.96694 * 114.00152 * 179.97438 * 19 18 17 38 37 H 0.96701 * 114.00278 * 180.02562 * 20 18 17 39 38 H 1.08002 * 120.24797 * 180.02562 * 21 17 16 40 39 H 1.07994 * 120.04552 * 359.70292 * 23 22 21 41 40 H 1.07995 * 119.55825 * 180.02562 * 24 23 22 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 2.1902 1.3803 0.0000 4 6 2.2365 -1.1210 -0.7650 5 6 2.2364 -1.1210 0.7650 6 6 3.5294 -0.7816 1.4609 7 8 4.1313 -1.6411 2.0819 8 8 3.9736 0.3522 1.4029 9 6 1.3720 -2.1406 1.4608 10 8 0.1638 -2.0534 1.4010 11 7 1.9415 -3.1494 2.1496 12 6 1.1435 -4.1452 2.7175 13 6 1.6024 -5.4443 2.7615 14 6 0.7997 -6.4430 3.3328 15 6 1.2392 -7.7788 3.3937 16 6 0.4468 -8.7292 3.9512 17 6 -0.8150 -8.3992 4.4732 18 8 -1.2435 -10.8600 5.1602 19 8 -2.9869 -9.1931 5.6407 20 6 -1.2737 -7.0937 4.4337 21 6 -0.4729 -6.0980 3.8572 22 6 -0.9103 -4.7614 3.7960 23 6 -0.1137 -3.8129 3.2375 24 1 -0.3634 0.0773 1.0247 25 1 -0.3633 0.8489 -0.5793 26 1 -0.3633 -0.9261 -0.4455 27 1 3.1825 1.3084 -0.4455 28 1 1.5813 2.0742 -0.5793 29 1 2.2772 1.7413 1.0248 30 1 3.1716 -0.8752 -1.2683 31 1 1.6115 -1.8589 -1.2680 32 1 2.9055 -3.1839 2.2510 33 1 2.5734 -5.6917 2.3588 34 1 2.2070 -8.0476 2.9966 35 1 0.7909 -9.7519 3.9948 36 1 -1.8634 -11.4778 5.5714 37 1 -3.4636 -9.9479 6.0124 38 1 -2.2444 -6.8457 4.8369 39 1 -1.8777 -4.4903 4.1921 40 1 -0.4546 -2.7891 3.1938 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300009850700.mol2 41 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 21:52:59 Heat of formation + Delta-G solvation = -13.542070 kcal Electronic energy + Delta-G solvation = -27599.782391 eV Core-core repulsion = 23386.484457 eV Total energy + Delta-G solvation = -4213.297935 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.134 amu Computer time = 3.07 seconds Orbital eigenvalues (eV) -42.31155 -41.51597 -39.76520 -38.37054 -37.29260 -35.51944 -34.84780 -33.93243 -33.14084 -32.57429 -31.39070 -30.72148 -29.58847 -28.23724 -26.01140 -24.85608 -23.86467 -23.41482 -22.23926 -20.93870 -19.99321 -19.09161 -18.15872 -17.84570 -17.33219 -16.66979 -16.57771 -15.93190 -15.84891 -15.74866 -15.64433 -15.44089 -15.14631 -15.07413 -14.86261 -14.72402 -14.59334 -14.34945 -14.28848 -14.10810 -13.76656 -13.46097 -13.13015 -12.88284 -12.76518 -12.34673 -12.09554 -11.70081 -11.42984 -11.31444 -11.20145 -11.12751 -11.03587 -10.49670 -10.24013 -10.19780 -10.18139 -9.78344 -9.49797 -9.07387 -6.57558 -2.88679 -1.11081 -0.65975 0.49205 1.14444 1.55663 1.96494 2.52369 2.66040 2.87797 3.09783 3.18067 3.26912 3.40983 3.54299 3.65389 3.67622 3.84946 3.92079 4.02636 4.20768 4.25224 4.26257 4.35260 4.46480 4.59308 4.64110 4.64858 4.71886 4.84794 4.86263 4.95461 4.96680 5.07172 5.08284 5.11660 5.16630 5.18038 5.24393 5.41514 5.66923 5.70775 6.31123 6.42832 6.60985 7.01158 7.95814 8.28517 Molecular weight = 315.13amu Principal moments of inertia in cm(-1) A = 0.027369 B = 0.003005 C = 0.002829 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1022.819220 B = 9314.888860 C = 9894.685153 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.087 4.087 2 C -0.076 4.076 3 C -0.083 4.083 4 C -0.113 4.113 5 C -0.253 4.253 6 C 0.515 3.485 7 O -0.712 6.712 8 O -0.699 6.699 9 C 0.568 3.432 10 O -0.536 6.536 11 N -0.663 5.663 12 C 0.167 3.833 13 C -0.132 4.132 14 C -0.028 4.028 15 C -0.017 4.017 16 C -0.113 4.113 17 C 0.319 3.681 18 O -0.733 6.733 19 O -0.750 6.750 20 C -0.067 4.067 21 C -0.038 4.038 22 C -0.063 4.063 23 C -0.115 4.115 24 H 0.048 0.952 25 H 0.074 0.926 26 H 0.062 0.938 27 H 0.044 0.956 28 H 0.075 0.925 29 H 0.037 0.963 30 H 0.097 0.903 31 H 0.119 0.881 32 H 0.428 0.572 33 H 0.169 0.831 34 H 0.219 0.781 35 H 0.185 0.815 36 H 0.333 0.667 37 H 0.332 0.668 38 H 0.183 0.817 39 H 0.169 0.831 40 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.037 -8.362 -2.506 10.614 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 -0.144 4.144 2 C -0.077 4.077 3 C -0.140 4.140 4 C -0.150 4.150 5 C -0.258 4.258 6 C 0.352 3.648 7 O -0.630 6.630 8 O -0.614 6.614 9 C 0.358 3.642 10 O -0.415 6.415 11 N -0.314 5.314 12 C 0.071 3.929 13 C -0.153 4.153 14 C -0.028 4.028 15 C -0.034 4.034 16 C -0.130 4.130 17 C 0.313 3.687 18 O -0.565 6.565 19 O -0.582 6.582 20 C -0.085 4.085 21 C -0.039 4.039 22 C -0.082 4.082 23 C -0.135 4.135 24 H 0.067 0.933 25 H 0.093 0.907 26 H 0.081 0.919 27 H 0.063 0.937 28 H 0.094 0.906 29 H 0.056 0.944 30 H 0.115 0.885 31 H 0.137 0.863 32 H 0.274 0.726 33 H 0.187 0.813 34 H 0.236 0.764 35 H 0.202 0.798 36 H 0.168 0.832 37 H 0.166 0.834 38 H 0.200 0.800 39 H 0.187 0.813 40 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges -5.554 -6.995 -3.036 9.433 hybrid contribution -0.927 -1.627 1.369 2.320 sum -6.480 -8.622 -1.666 10.914 Atomic orbital electron populations 1.21265 0.89353 1.02119 1.01673 1.21715 0.95946 0.90922 0.99110 1.21143 0.98896 0.93000 1.00983 1.23119 1.02708 1.01479 0.87721 1.23116 1.02070 1.02548 0.98065 1.17776 0.83142 0.85144 0.78748 1.90400 1.64736 1.54309 1.53526 1.90636 1.72727 1.27253 1.70786 1.19523 0.87246 0.80269 0.77170 1.90579 1.14208 1.74577 1.62097 1.44254 1.13116 1.23062 1.50971 1.18412 0.92211 0.88925 0.93333 1.21104 1.02477 0.88663 1.03041 1.18236 0.92784 0.94804 0.97007 1.21450 0.99760 0.87048 0.95166 1.21323 0.87687 1.05038 0.98931 1.28581 0.77850 0.64129 0.98161 1.93460 1.42402 1.36118 1.84511 1.93460 1.48206 1.30958 1.85541 1.21772 1.03397 0.85411 0.97890 1.17601 0.93100 0.91820 1.01349 1.21075 1.00868 0.89077 0.97147 1.21206 0.93689 1.01702 0.96861 0.93262 0.90678 0.91880 0.93735 0.90648 0.94414 0.88477 0.86313 0.72588 0.81318 0.76415 0.79798 0.83186 0.83358 0.80001 0.81306 0.84674 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.09 -2.78 8.09 71.98 0.58 -2.20 16 2 C -0.08 -2.91 2.70 -52.18 -0.14 -3.05 16 3 C -0.08 -3.27 8.09 71.98 0.58 -2.68 16 4 C -0.11 -4.10 9.23 30.60 0.28 -3.81 16 5 C -0.25 -11.19 2.56 -53.67 -0.14 -11.33 16 6 C 0.51 29.23 7.59 71.24 0.54 29.77 16 7 O -0.71 -42.20 15.15 19.04 0.29 -41.91 16 8 O -0.70 -43.60 13.99 19.07 0.27 -43.34 16 9 C 0.57 22.64 7.20 87.66 0.63 23.27 16 10 O -0.54 -20.47 10.51 -3.04 -0.03 -20.51 16 11 N -0.66 -23.59 5.18 -303.58 -1.57 -25.16 16 12 C 0.17 4.58 6.28 38.24 0.24 4.82 16 13 C -0.13 -2.52 9.69 22.67 0.22 -2.30 16 14 C -0.03 -0.43 5.74 -21.26 -0.12 -0.55 16 15 C -0.02 -0.17 9.73 22.30 0.22 0.05 16 16 C -0.11 -1.61 9.65 22.23 0.21 -1.40 16 17 C 0.32 6.99 9.78 22.86 0.22 7.21 16 18 O -0.73 -26.56 17.20 -127.47 -2.19 -28.75 16 19 O -0.75 -28.16 17.19 -127.47 -2.19 -30.35 16 20 C -0.07 -1.24 9.49 22.79 0.22 -1.02 16 21 C -0.04 -0.66 5.74 -21.28 -0.12 -0.78 16 22 C -0.06 -1.18 9.74 22.34 0.22 -0.97 16 23 C -0.12 -2.95 8.59 22.16 0.19 -2.76 16 24 H 0.05 1.70 7.26 -2.39 -0.02 1.69 16 25 H 0.07 1.95 7.92 -2.39 -0.02 1.93 16 26 H 0.06 1.95 7.01 -2.39 -0.02 1.94 16 27 H 0.04 1.90 7.01 -2.39 -0.02 1.88 16 28 H 0.07 2.30 7.92 -2.39 -0.02 2.28 16 29 H 0.04 1.68 7.25 -2.39 -0.02 1.67 16 30 H 0.10 3.55 8.05 -2.39 -0.02 3.53 16 31 H 0.12 3.59 8.05 -2.39 -0.02 3.58 16 32 H 0.43 16.69 6.04 -92.71 -0.56 16.13 16 33 H 0.17 2.43 8.06 -2.91 -0.02 2.41 16 34 H 0.22 0.23 8.06 -2.91 -0.02 0.21 16 35 H 0.19 2.43 7.73 -2.92 -0.02 2.41 16 36 H 0.33 10.57 8.90 -74.06 -0.66 9.91 16 37 H 0.33 10.89 8.90 -74.06 -0.66 10.23 16 38 H 0.18 3.27 7.73 -2.91 -0.02 3.25 16 39 H 0.17 2.22 8.06 -2.91 -0.02 2.20 16 40 H 0.14 4.02 6.19 -2.91 -0.02 4.00 16 Total: -1.00 -84.77 339.27 -3.75 -88.53 By element: Atomic # 1 Polarization: 71.38 SS G_CDS: -2.16 Total: 69.22 kcal Atomic # 6 Polarization: 28.44 SS G_CDS: 3.84 Total: 32.27 kcal Atomic # 7 Polarization: -23.59 SS G_CDS: -1.57 Total: -25.16 kcal Atomic # 8 Polarization: -161.00 SS G_CDS: -3.86 Total: -164.86 kcal Total: -84.77 -3.75 -88.53 kcal The number of atoms in the molecule is 40 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. REAL300009850700.mol2 41 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 74.984 kcal (2) G-P(sol) polarization free energy of solvation -84.772 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -9.788 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.754 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -88.526 kcal (6) G-S(sol) free energy of system = (1) + (5) -13.542 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.07 seconds