Wall clock time and date at job start Mon Jan 13 2020 20:55:09 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 1.52993 * 1 3 3 C 1.53002 * 110.34907 * 2 1 4 4 O 1.44315 * 110.39446 * 122.30272 * 2 1 3 5 Xx 1.43465 * 104.66472 * 142.48058 * 4 2 1 6 5 C 1.57001 * 127.55709 * 140.38850 * 5 4 2 7 6 C 1.55156 * 111.03567 * 64.60432 * 6 5 4 8 7 C 1.54332 * 102.94209 * 153.58956 * 7 6 5 9 8 N 1.47015 * 107.26886 * 337.80910 * 8 7 6 10 9 C 1.34779 * 125.64906 * 178.96951 * 9 8 7 11 10 O 1.21284 * 120.00362 * 179.97438 * 10 9 8 12 11 C 1.50703 * 119.99668 * 359.96444 * 10 9 8 13 12 C 1.52998 * 109.47094 * 179.97438 * 12 10 9 14 13 C 1.53007 * 109.47299 * 180.02562 * 13 12 10 15 14 C 1.50690 * 109.47023 * 179.97438 * 14 13 12 16 15 N 1.32104 * 126.53698 * 269.67910 * 15 14 13 17 16 N 1.28942 * 107.64557 * 179.87535 * 16 15 14 18 17 N 1.28784 * 108.89094 * 0.40217 * 17 16 15 19 18 N 1.28943 * 108.89337 * 359.74696 * 18 17 16 20 19 C 1.47431 * 108.70730 * 358.93962 * 9 8 7 21 20 O 1.43477 * 104.88952 * 320.65373 * 5 4 2 22 21 C 1.43952 * 104.84515 * 39.29425 * 21 5 4 23 22 C 1.53005 * 110.53003 * 217.70589 * 22 21 5 24 23 C 1.52996 * 110.31680 * 95.39539 * 22 21 5 25 24 H 1.09000 * 109.47324 * 299.15076 * 1 2 3 26 25 H 1.09007 * 109.47655 * 59.15102 * 1 2 3 27 26 H 1.09007 * 109.47674 * 179.15342 * 1 2 3 28 27 H 1.08999 * 109.47056 * 180.84861 * 3 2 1 29 28 H 1.09000 * 109.46902 * 300.84410 * 3 2 1 30 29 H 1.08999 * 109.47103 * 60.84746 * 3 2 1 31 30 H 1.09002 * 110.88711 * 300.70193 * 6 5 4 32 31 H 1.08996 * 110.72238 * 271.95870 * 7 6 5 33 32 H 1.09009 * 110.71921 * 35.23083 * 7 6 5 34 33 H 1.08996 * 109.88132 * 218.38812 * 8 7 6 35 34 H 1.08998 * 110.00384 * 97.29733 * 8 7 6 36 35 H 1.09003 * 109.46940 * 299.99768 * 12 10 9 37 36 H 1.08999 * 109.47125 * 59.99561 * 12 10 9 38 37 H 1.09003 * 109.47321 * 299.99881 * 13 12 10 39 38 H 1.08999 * 109.47210 * 59.99960 * 13 12 10 40 39 H 1.09003 * 109.46617 * 300.00043 * 14 13 12 41 40 H 1.08999 * 109.47242 * 59.99710 * 14 13 12 42 41 H 1.08998 * 110.36348 * 265.28842 * 20 9 8 43 42 H 1.09004 * 110.36685 * 142.96854 * 20 9 8 44 43 H 1.08998 * 109.47596 * 175.40484 * 23 22 21 45 44 H 1.08994 * 109.47161 * 295.41001 * 23 22 21 46 45 H 1.09008 * 109.46897 * 55.40712 * 23 22 21 47 46 H 1.09001 * 109.46670 * 304.71722 * 24 22 21 48 47 H 1.08999 * 109.47312 * 64.71379 * 24 22 21 49 48 H 1.08998 * 109.47562 * 184.72123 * 24 22 21 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 1.5299 0.0000 0.0000 3 6 2.0620 1.4345 0.0000 4 8 2.0328 -0.7229 1.1433 5 6 4.5597 -1.6290 1.3941 6 6 4.3777 -2.5095 2.6585 7 6 5.7676 -3.1578 2.8312 8 7 6.4344 -3.1161 1.5216 9 6 7.6766 -3.5676 1.2579 10 8 8.1273 -3.4822 0.1352 11 6 8.5057 -4.1784 2.3582 12 6 9.8630 -4.6061 1.7966 13 6 10.7046 -5.2269 2.9135 14 6 12.0412 -5.6487 2.3601 15 7 12.3426 -6.8272 1.8449 16 7 13.5798 -6.7909 1.4835 17 7 14.0624 -5.6304 1.7644 18 7 13.1366 -4.9125 2.3031 19 6 5.5190 -2.4993 0.5443 20 8 2.8274 -1.8610 -0.6589 21 6 2.0673 -0.7751 -1.2204 22 6 0.9088 -1.3108 -2.0640 23 6 2.9708 0.1236 -2.0671 24 1 -0.3634 0.5006 0.8975 25 1 -0.3635 0.5270 -0.8823 26 1 -0.3635 -1.0276 -0.0152 27 1 3.1517 1.4179 -0.0152 28 1 1.6943 1.9584 -0.8823 29 1 1.7190 1.9493 0.8975 30 1 5.0193 -0.6733 1.6463 31 1 4.1285 -1.8952 3.5237 32 1 3.6153 -3.2706 2.4920 33 1 5.6564 -4.1917 3.1578 34 1 6.3515 -2.5989 3.5625 35 1 8.6548 -3.4449 3.1507 36 1 7.9890 -5.0493 2.7617 37 1 9.7136 -5.3397 1.0043 38 1 10.3799 -3.7355 1.3928 39 1 10.8540 -4.4936 3.7061 40 1 10.1876 -6.0976 3.3169 41 1 4.9608 -3.2680 0.0098 42 1 6.0755 -1.8770 -0.1565 43 1 0.2980 -0.4782 -2.4131 44 1 1.3049 -1.8552 -2.9211 45 1 0.2980 -1.9808 -1.4587 46 1 3.8125 0.4641 -1.4640 47 1 3.3418 -0.4383 -2.9242 48 1 2.4019 0.9853 -2.4162 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300019970579.mol2 49 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 20:55:09 Heat of formation + Delta-G solvation = 68.106904 kcal Electronic energy + Delta-G solvation = -29309.260790 eV Core-core repulsion = 25054.843009 eV Total energy + Delta-G solvation = -4254.417781 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.210 amu Computer time = 6.78 seconds Orbital eigenvalues (eV) -43.34198 -41.40669 -39.17332 -38.86125 -35.99736 -33.84184 -33.08986 -32.87399 -31.91825 -31.67262 -30.39626 -29.95908 -29.60324 -28.29030 -26.47793 -25.01752 -23.24269 -23.02727 -22.95750 -22.09259 -21.38856 -20.34992 -18.60807 -18.32747 -17.67160 -16.90619 -16.62483 -16.37362 -16.29034 -16.24181 -15.63997 -15.38568 -15.31051 -14.97511 -14.41972 -14.28055 -14.26596 -13.98234 -13.81429 -13.49931 -13.39996 -13.28657 -13.22317 -13.13489 -13.02774 -12.97600 -12.92222 -12.45051 -12.40488 -12.29835 -12.28626 -12.20296 -11.87182 -11.77605 -11.58469 -11.26194 -11.11525 -10.70987 -10.67358 -10.04742 -9.94807 -9.89645 -9.62446 -9.21355 -5.55968 -2.25620 1.43781 1.56586 2.13328 2.21523 2.52249 2.74855 3.25726 3.37963 3.51894 3.69335 3.78146 3.98707 3.99315 4.03828 4.09162 4.20819 4.22553 4.23028 4.33797 4.47293 4.49588 4.55015 4.57512 4.57922 4.59359 4.65740 4.69463 4.75141 4.75335 4.78265 4.79345 4.81022 4.85560 4.96513 5.00346 5.02043 5.02364 5.11784 5.18211 5.39042 5.39162 5.51430 5.59516 5.63774 6.01381 6.02864 6.07854 6.30581 6.58212 6.93394 9.02823 Molecular weight = 323.21amu Principal moments of inertia in cm(-1) A = 0.028977 B = 0.002024 C = 0.001971 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 966.061341 B =13829.715486 C =14205.007355 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.138 3.862 3 C -0.147 4.147 4 O -0.610 6.610 5 C 0.353 3.647 6 C -0.160 4.160 7 C 0.101 3.899 8 N -0.620 5.620 9 C 0.534 3.466 10 O -0.578 6.578 11 C -0.115 4.115 12 C -0.087 4.087 13 C 0.003 3.997 14 C 0.061 3.939 15 N -0.412 5.412 16 N -0.225 5.225 17 N -0.224 5.224 18 N -0.410 5.410 19 C 0.062 3.938 20 O -0.626 6.626 21 C 0.142 3.858 22 C -0.145 4.145 23 C -0.149 4.149 24 H 0.062 0.938 25 H 0.078 0.922 26 H 0.045 0.955 27 H 0.061 0.939 28 H 0.075 0.925 29 H 0.064 0.936 30 H 0.215 0.785 31 H 0.161 0.839 32 H 0.123 0.877 33 H 0.120 0.880 34 H 0.137 0.863 35 H 0.144 0.856 36 H 0.135 0.865 37 H 0.034 0.966 38 H 0.040 0.960 39 H 0.099 0.901 40 H 0.095 0.905 41 H 0.092 0.908 42 H 0.105 0.895 43 H 0.081 0.919 44 H 0.054 0.946 45 H 0.047 0.953 46 H 0.060 0.940 47 H 0.053 0.947 48 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -30.709 17.391 5.828 35.770 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 -0.203 4.203 2 C 0.081 3.919 3 C -0.204 4.204 4 O -0.550 6.550 5 C 0.331 3.669 6 C -0.197 4.197 7 C -0.019 4.019 8 N -0.358 5.358 9 C 0.326 3.674 10 O -0.456 6.456 11 C -0.154 4.154 12 C -0.126 4.126 13 C -0.038 4.038 14 C -0.223 4.223 15 N -0.276 5.276 16 N -0.217 5.217 17 N -0.216 5.216 18 N -0.274 5.274 19 C -0.060 4.060 20 O -0.566 6.566 21 C 0.085 3.915 22 C -0.203 4.203 23 C -0.206 4.206 24 H 0.081 0.919 25 H 0.097 0.903 26 H 0.065 0.935 27 H 0.080 0.920 28 H 0.094 0.906 29 H 0.083 0.917 30 H 0.232 0.768 31 H 0.179 0.821 32 H 0.141 0.859 33 H 0.138 0.862 34 H 0.155 0.845 35 H 0.162 0.838 36 H 0.153 0.847 37 H 0.053 0.947 38 H 0.059 0.941 39 H 0.118 0.882 40 H 0.114 0.886 41 H 0.109 0.891 42 H 0.123 0.877 43 H 0.100 0.900 44 H 0.073 0.927 45 H 0.066 0.934 46 H 0.079 0.921 47 H 0.072 0.928 48 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges -29.047 16.653 5.216 33.886 hybrid contribution -1.056 -0.071 -1.001 1.456 sum -30.103 16.582 4.215 34.625 Atomic orbital electron populations 1.22421 0.93979 1.01616 1.02235 1.23280 0.91921 0.89500 0.87235 1.22475 1.01812 0.93663 1.02425 1.94882 1.74757 1.59499 1.25860 1.34051 0.47350 1.04064 0.81397 1.24020 0.98595 1.01515 0.95541 1.22822 0.88786 1.05730 0.84574 1.48591 1.13777 1.61738 1.11692 1.21164 0.79658 0.76441 0.90123 1.90793 1.71397 1.57237 1.26205 1.21677 0.92916 1.04340 0.96421 1.21104 0.94929 0.99450 0.97164 1.19692 0.85532 1.01430 0.97120 1.26525 0.99382 0.89899 1.06447 1.74547 1.09024 1.24354 1.19705 1.77873 1.03644 1.17064 1.23101 1.77867 1.25675 1.00265 1.17805 1.74539 0.99786 1.31064 1.22004 1.22657 0.90636 0.98870 0.93788 1.94850 1.70422 1.42183 1.49106 1.23164 0.92285 0.90569 0.85523 1.22433 0.98181 1.01303 0.98340 1.22508 0.99713 0.99813 0.98550 0.91927 0.90310 0.93544 0.92026 0.90573 0.91713 0.76833 0.82135 0.85942 0.86177 0.84510 0.83849 0.84704 0.94695 0.94138 0.88244 0.88640 0.89052 0.87693 0.90023 0.92689 0.93429 0.92111 0.92823 0.90162 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -2.92 7.78 71.98 0.56 -2.36 16 2 C 0.14 3.22 1.57 -10.38 -0.02 3.20 16 3 C -0.15 -2.41 7.79 71.98 0.56 -1.85 16 4 O -0.61 -17.39 14.24 -125.78 -1.79 -19.18 16 5 C 0.35 2.50 7.56 31.98 0.24 2.74 16 6 C -0.16 -0.01 6.95 31.79 0.22 0.21 16 7 C 0.10 -0.10 6.49 86.73 0.56 0.46 16 8 N -0.62 -6.57 3.33 -811.78 -2.70 -9.27 16 9 C 0.53 10.85 7.85 87.66 0.69 11.54 16 10 O -0.58 -19.42 16.24 -3.04 -0.05 -19.46 16 11 C -0.11 -1.82 4.89 29.85 0.15 -1.67 16 12 C -0.09 -2.76 4.49 30.60 0.14 -2.62 16 13 C 0.00 0.09 5.84 29.85 0.17 0.27 16 14 C 0.06 3.28 7.62 138.58 1.06 4.33 16 15 N -0.41 -25.05 12.43 -51.30 -0.64 -25.69 16 16 N -0.22 -14.69 13.47 37.02 0.50 -14.19 16 17 N -0.22 -14.60 13.47 37.02 0.50 -14.10 16 18 N -0.41 -24.72 12.43 -51.30 -0.64 -25.36 16 19 C 0.06 0.82 6.42 86.85 0.56 1.37 16 20 O -0.63 -19.84 13.60 -125.78 -1.71 -21.55 16 21 C 0.14 3.55 1.56 -10.38 -0.02 3.54 16 22 C -0.15 -3.24 7.78 71.98 0.56 -2.68 16 23 C -0.15 -2.89 7.77 71.98 0.56 -2.33 16 24 H 0.06 1.19 8.14 -2.39 -0.02 1.17 16 25 H 0.08 1.16 7.00 -2.38 -0.02 1.14 16 26 H 0.05 1.07 6.61 -2.38 -0.02 1.06 16 27 H 0.06 0.96 6.62 -2.39 -0.02 0.95 16 28 H 0.08 0.94 7.01 -2.39 -0.02 0.93 16 29 H 0.06 1.01 8.14 -2.39 -0.02 0.99 16 30 H 0.22 -0.45 8.14 -2.39 -0.02 -0.47 16 31 H 0.16 -0.92 8.14 -2.39 -0.02 -0.94 16 32 H 0.12 0.47 8.14 -2.38 -0.02 0.45 16 33 H 0.12 -0.40 8.14 -2.39 -0.02 -0.42 16 34 H 0.14 -1.04 8.14 -2.39 -0.02 -1.06 16 35 H 0.14 1.07 8.14 -2.39 -0.02 1.06 16 36 H 0.14 1.27 8.14 -2.39 -0.02 1.25 16 37 H 0.03 1.34 8.10 -2.39 -0.02 1.32 16 38 H 0.04 1.51 8.10 -2.39 -0.02 1.49 16 39 H 0.10 2.90 8.14 -2.39 -0.02 2.88 16 40 H 0.10 2.86 8.14 -2.39 -0.02 2.84 16 41 H 0.09 1.76 7.93 -2.39 -0.02 1.74 16 42 H 0.10 1.66 8.04 -2.38 -0.02 1.64 16 43 H 0.08 1.32 6.90 -2.39 -0.02 1.30 16 44 H 0.05 1.25 8.14 -2.39 -0.02 1.23 16 45 H 0.05 1.18 6.72 -2.38 -0.02 1.16 16 46 H 0.06 1.12 6.73 -2.39 -0.02 1.10 16 47 H 0.05 1.12 8.14 -2.39 -0.02 1.10 16 48 H 0.08 1.14 6.91 -2.39 -0.02 1.12 16 Total: -1.00 -108.64 384.06 -1.00 -109.64 By element: Atomic # 1 Polarization: 25.49 SS G_CDS: -0.46 Total: 25.03 kcal Atomic # 6 Polarization: 8.14 SS G_CDS: 5.99 Total: 14.13 kcal Atomic # 7 Polarization: -85.63 SS G_CDS: -2.98 Total: -88.61 kcal Atomic # 8 Polarization: -56.65 SS G_CDS: -3.55 Total: -60.20 kcal Total: -108.64 -1.00 -109.64 kcal The number of atoms in the molecule is 48 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. REAL300019970579.mol2 49 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 177.746 kcal (2) G-P(sol) polarization free energy of solvation -108.643 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 69.103 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.997 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.639 kcal (6) G-S(sol) free energy of system = (1) + (5) 68.107 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.78 seconds