Wall clock time and date at job start Mon Jan 13 2020 20:59:03 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 N 1.46498 * 1 3 3 C 1.46497 * 120.00373 * 2 1 4 4 C 1.50698 * 109.47018 * 274.52903 * 3 2 1 5 5 C 1.37954 * 120.05736 * 265.43287 * 4 3 2 6 6 C 1.38399 * 120.11813 * 179.72500 * 5 4 3 7 7 C 1.38341 * 120.24204 * 0.55198 * 6 5 4 8 8 C 1.37999 * 120.12726 * 359.72939 * 7 6 5 9 9 C 1.39366 * 119.87093 * 359.97438 * 8 7 6 10 Xx 1.56999 * 120.11805 * 180.02562 * 9 8 7 11 10 O 1.43471 * 127.55791 * 24.68917 * 10 9 8 12 11 C 1.43960 * 104.84896 * 219.55810 * 11 10 9 13 12 C 1.53002 * 110.53028 * 217.70277 * 12 11 10 14 13 C 1.53003 * 110.31541 * 95.38716 * 12 11 10 15 14 C 1.54232 * 104.73676 * 336.59941 * 12 11 10 16 15 C 1.53001 * 110.38989 * 241.00819 * 15 12 11 17 16 C 1.53002 * 110.48686 * 118.67357 * 15 12 11 18 17 O 1.43476 * 127.55595 * 205.01191 * 10 9 8 19 18 C 1.34781 * 119.99980 * 179.72830 * 2 1 3 20 19 O 1.21284 * 120.00148 * 180.02562 * 19 2 1 21 20 C 1.50704 * 119.99728 * 359.97438 * 19 2 1 22 21 C 1.53004 * 109.46941 * 179.97438 * 21 19 2 23 22 C 1.52999 * 109.47189 * 180.02562 * 22 21 19 24 23 C 1.50694 * 109.46906 * 180.02562 * 23 22 21 25 24 N 1.32104 * 126.53939 * 269.68095 * 24 23 22 26 25 N 1.28936 * 107.64751 * 179.87307 * 25 24 23 27 26 N 1.28783 * 108.89131 * 0.40533 * 26 25 24 28 27 N 1.28940 * 108.89323 * 359.74715 * 27 26 25 29 28 H 1.09008 * 109.46683 * 265.53592 * 1 2 3 30 29 H 1.08997 * 109.47180 * 25.53574 * 1 2 3 31 30 H 1.09000 * 109.47304 * 145.54012 * 1 2 3 32 31 H 1.09003 * 109.46796 * 34.52555 * 3 2 1 33 32 H 1.08993 * 109.47478 * 154.52361 * 3 2 1 34 33 H 1.08001 * 119.94025 * 0.02562 * 5 4 3 35 34 H 1.08000 * 119.87500 * 180.28211 * 6 5 4 36 35 H 1.08007 * 119.93880 * 179.74839 * 7 6 5 37 36 H 1.08002 * 120.06258 * 179.97438 * 8 7 6 38 37 H 1.08998 * 109.46796 * 175.40181 * 13 12 11 39 38 H 1.08993 * 109.46894 * 295.40588 * 13 12 11 40 39 H 1.08995 * 109.46791 * 55.40346 * 13 12 11 41 40 H 1.08999 * 109.46899 * 309.60460 * 14 12 11 42 41 H 1.09001 * 109.46989 * 69.59868 * 14 12 11 43 42 H 1.09000 * 109.47080 * 189.60037 * 14 12 11 44 43 H 1.09003 * 109.46644 * 176.73532 * 16 15 12 45 44 H 1.08995 * 109.47240 * 296.73254 * 16 15 12 46 45 H 1.08996 * 109.46729 * 56.73903 * 16 15 12 47 46 H 1.09003 * 109.46972 * 303.20787 * 17 15 12 48 47 H 1.08993 * 109.47272 * 63.20608 * 17 15 12 49 48 H 1.08996 * 109.47239 * 183.21451 * 17 15 12 50 49 H 1.08994 * 109.47622 * 300.00198 * 21 19 2 51 50 H 1.09004 * 109.46745 * 60.00477 * 21 19 2 52 51 H 1.08994 * 109.47182 * 300.00538 * 22 21 19 53 52 H 1.09004 * 109.46954 * 60.00675 * 22 21 19 54 53 H 1.08996 * 109.47034 * 300.00671 * 23 22 21 55 54 H 1.09004 * 109.46756 * 60.00389 * 23 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 7 1.4650 0.0000 0.0000 3 6 2.1976 1.2687 0.0000 4 6 2.3516 1.7597 -1.4164 5 6 3.4967 1.4680 -2.1282 6 6 3.6370 1.9135 -3.4310 7 6 2.6360 2.6629 -4.0227 8 6 1.4888 2.9656 -3.3180 9 6 1.3395 2.5143 -2.0079 10 8 -1.2623 3.1629 -1.7268 11 6 -1.7604 4.2186 -0.8843 12 6 -3.2614 4.0483 -0.6416 13 6 -1.4750 5.5823 -1.5166 14 6 -0.9815 4.0657 0.4381 15 6 -1.9440 3.7899 1.5949 16 6 -0.1555 5.3221 0.7214 17 8 -0.1148 2.9319 0.2237 18 6 2.1389 -1.1672 0.0055 19 8 3.3517 -1.1673 0.0060 20 6 1.3853 -2.4723 0.0123 21 6 2.3795 -3.6353 0.0171 22 6 1.6145 -4.9603 0.0233 23 6 2.5938 -6.1056 0.0286 24 7 3.1004 -6.7122 -1.0300 25 7 3.8970 -7.6342 -0.6083 26 7 3.8973 -7.6280 0.6796 27 7 3.1049 -6.6985 1.0928 28 1 -0.3633 -0.0800 1.0246 29 1 -0.3633 0.9273 -0.4430 30 1 -0.3634 -0.8473 -0.5815 31 1 1.6460 2.0067 0.5825 32 1 3.1826 1.1195 0.4420 33 1 4.2830 0.8867 -1.6696 34 1 4.5332 1.6789 -3.9861 35 1 2.7524 3.0115 -5.0383 36 1 0.7081 3.5511 -3.7808 37 1 -3.6040 4.8070 0.0621 38 1 -3.7967 4.1591 -1.5845 39 1 -3.4527 3.0577 -0.2293 40 1 -0.4240 5.6386 -1.7999 41 1 -2.0974 5.7095 -2.4023 42 1 -1.7003 6.3703 -0.7979 43 1 -1.3748 3.6271 2.5102 44 1 -2.6078 4.6443 1.7270 45 1 -2.5350 2.9016 1.3718 46 1 0.5138 5.5137 -0.1174 47 1 -0.8230 6.1733 0.8552 48 1 0.4313 5.1744 1.6279 49 1 0.7590 -2.5257 0.9027 50 1 0.7584 -2.5344 -0.8772 51 1 3.0055 -3.5817 -0.8736 52 1 3.0068 -3.5734 0.9064 53 1 0.9882 -5.0140 0.9137 54 1 0.9875 -5.0219 -0.8663 There are 73 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 73 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 REAL300019974259.mol2 55 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 20:59:03 Heat of formation + Delta-G solvation = 125.968305 kcal Electronic energy + Delta-G solvation = -37125.059105 eV Core-core repulsion = 32332.934342 eV Total energy + Delta-G solvation = -4792.124763 eV No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 373.225 amu Computer time = 4.86 seconds Orbital eigenvalues (eV) -43.36337 -41.30210 -40.18389 -39.41388 -36.84687 -35.99852 -34.17926 -33.38599 -32.89330 -32.08653 -31.97308 -31.68917 -30.02388 -29.83404 -28.98178 -28.10209 -26.57759 -26.52819 -23.73785 -23.44020 -23.20949 -22.96145 -22.32232 -21.41492 -20.11699 -18.79315 -18.03058 -17.80188 -17.29940 -16.87840 -16.77565 -16.45356 -16.38900 -16.29454 -15.98446 -15.86540 -15.51027 -15.42754 -14.71009 -14.51407 -14.41773 -14.08016 -13.96217 -13.92745 -13.85805 -13.70276 -13.63332 -13.41799 -13.25098 -13.20131 -13.11417 -13.04733 -12.96621 -12.74913 -12.48302 -12.39496 -12.33680 -12.30410 -12.27513 -11.93337 -11.87307 -11.63066 -11.25883 -10.99437 -10.72699 -10.69260 -10.38611 -10.28758 -10.23451 -9.95740 -9.90693 -9.78804 -9.39922 -5.70225 -2.62383 -0.21569 -0.11274 1.54844 1.91360 2.11861 2.19045 2.42585 3.23753 3.43510 3.54405 3.57806 3.67161 3.77418 3.86009 3.93026 3.96546 3.97475 3.98533 4.06877 4.11714 4.21905 4.26947 4.27847 4.39095 4.45773 4.47465 4.51986 4.57052 4.61152 4.64302 4.65055 4.69472 4.71916 4.72256 4.78302 4.78446 4.79437 4.96516 4.99372 4.99481 5.00795 5.06106 5.06435 5.12535 5.13504 5.15861 5.31144 5.32415 5.39964 5.43952 5.47652 5.50550 5.62651 5.79477 5.97649 6.26347 6.28223 6.32985 7.09005 9.00944 Molecular weight = 373.23amu Principal moments of inertia in cm(-1) A = 0.012027 B = 0.002189 C = 0.001991 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2327.549603 B =12786.648017 C =14062.967909 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.077 3.923 2 N -0.600 5.600 3 C 0.153 3.847 4 C -0.116 4.116 5 C -0.076 4.076 6 C -0.115 4.115 7 C -0.061 4.061 8 C -0.122 4.122 9 C 0.215 3.785 10 O -0.547 6.547 11 C 0.145 3.855 12 C -0.142 4.142 13 C -0.150 4.150 14 C 0.138 3.862 15 C -0.142 4.142 16 C -0.148 4.148 17 O -0.519 6.519 18 C 0.510 3.490 19 O -0.578 6.578 20 C -0.124 4.124 21 C -0.077 4.077 22 C 0.001 3.999 23 C 0.065 3.935 24 N -0.410 5.410 25 N -0.222 5.222 26 N -0.222 5.222 27 N -0.411 5.411 28 H 0.061 0.939 29 H 0.092 0.908 30 H 0.078 0.922 31 H 0.114 0.886 32 H 0.084 0.916 33 H 0.149 0.851 34 H 0.178 0.822 35 H 0.198 0.802 36 H 0.171 0.829 37 H 0.090 0.910 38 H 0.068 0.932 39 H 0.055 0.945 40 H 0.056 0.944 41 H 0.070 0.930 42 H 0.086 0.914 43 H 0.066 0.934 44 H 0.089 0.911 45 H 0.058 0.942 46 H 0.057 0.943 47 H 0.088 0.912 48 H 0.065 0.935 49 H 0.120 0.880 50 H 0.120 0.880 51 H 0.042 0.958 52 H 0.040 0.960 53 H 0.091 0.909 54 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.281 40.114 -6.616 42.771 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 -0.065 4.065 2 N -0.331 5.331 3 C 0.030 3.970 4 C -0.118 4.118 5 C -0.094 4.094 6 C -0.132 4.132 7 C -0.079 4.079 8 C -0.140 4.140 9 C 0.210 3.790 10 O -0.482 6.482 11 C 0.084 3.916 12 C -0.199 4.199 13 C -0.207 4.207 14 C 0.077 3.923 15 C -0.199 4.199 16 C -0.205 4.205 17 O -0.454 6.454 18 C 0.301 3.699 19 O -0.457 6.457 20 C -0.164 4.164 21 C -0.117 4.117 22 C -0.040 4.040 23 C -0.219 4.219 24 N -0.274 5.274 25 N -0.214 5.214 26 N -0.214 5.214 27 N -0.275 5.275 28 H 0.079 0.921 29 H 0.110 0.890 30 H 0.096 0.904 31 H 0.132 0.868 32 H 0.102 0.898 33 H 0.166 0.834 34 H 0.195 0.805 35 H 0.215 0.785 36 H 0.188 0.812 37 H 0.108 0.892 38 H 0.087 0.913 39 H 0.075 0.925 40 H 0.075 0.925 41 H 0.089 0.911 42 H 0.105 0.895 43 H 0.085 0.915 44 H 0.107 0.893 45 H 0.077 0.923 46 H 0.076 0.924 47 H 0.107 0.893 48 H 0.084 0.916 49 H 0.138 0.862 50 H 0.138 0.862 51 H 0.060 0.940 52 H 0.059 0.941 53 H 0.110 0.890 54 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges -11.600 38.709 -6.847 40.986 hybrid contribution -0.891 0.294 0.710 1.177 sum -12.491 39.004 -6.137 41.412 Atomic orbital electron populations 1.22089 0.77214 1.04657 1.02492 1.47904 1.08197 1.04590 1.72442 1.20482 0.98839 0.86054 0.91603 1.20817 0.91079 0.99496 1.00374 1.21626 0.94211 0.98600 0.94958 1.21983 1.01275 0.96050 0.93931 1.21908 0.88484 0.96442 1.01032 1.22037 0.99779 1.02687 0.89448 1.31422 0.65907 0.97954 0.83766 1.95009 1.61153 1.49858 1.42183 1.23698 0.90366 0.91856 0.85701 1.22460 0.91512 1.03039 1.02877 1.22535 1.02326 0.94818 1.01032 1.23863 0.91511 0.92138 0.84759 1.22442 0.99181 1.03097 0.95150 1.22497 1.00003 0.96324 1.01665 1.94901 1.60218 1.44717 1.45582 1.21175 0.87716 0.86375 0.74675 1.90661 1.15749 1.87917 1.51420 1.21654 0.98687 0.89301 1.06723 1.21017 0.97292 0.92313 1.01034 1.19661 0.93308 0.87161 1.03825 1.26346 1.05330 1.03553 0.86621 1.74541 1.12950 1.08885 1.31018 1.77852 1.19074 1.18446 1.05995 1.77858 1.19248 1.18073 1.06247 1.74552 1.13062 1.08903 1.30982 0.92064 0.88996 0.90364 0.86782 0.89792 0.83359 0.80484 0.78487 0.81172 0.89165 0.91327 0.92546 0.92479 0.91104 0.89484 0.91549 0.89255 0.92264 0.92380 0.89341 0.91624 0.86208 0.86199 0.93950 0.94138 0.89042 0.88948 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 0.08 1.73 9.84 127.77 1.26 2.99 16 2 N -0.60 -15.33 2.86 -851.13 -2.43 -17.77 16 3 C 0.15 3.68 5.29 85.63 0.45 4.13 16 4 C -0.12 -2.37 5.49 -19.65 -0.11 -2.48 16 5 C -0.08 -1.29 9.67 22.24 0.22 -1.08 16 6 C -0.12 -1.14 10.04 22.33 0.22 -0.92 16 7 C -0.06 -0.44 10.03 22.24 0.22 -0.22 16 8 C -0.12 -1.54 10.09 22.48 0.23 -1.32 16 9 C 0.21 4.22 9.86 22.82 0.22 4.45 16 10 O -0.55 -14.82 14.22 -125.78 -1.79 -16.61 16 11 C 0.15 2.69 1.56 -10.37 -0.02 2.68 16 12 C -0.14 -2.08 7.78 71.98 0.56 -1.52 16 13 C -0.15 -1.93 7.77 71.98 0.56 -1.37 16 14 C 0.14 2.56 1.57 -10.38 -0.02 2.54 16 15 C -0.14 -2.08 7.78 71.98 0.56 -1.52 16 16 C -0.15 -2.02 7.77 71.98 0.56 -1.46 16 17 O -0.52 -13.00 8.71 -125.78 -1.09 -14.10 16 18 C 0.51 15.60 7.67 87.66 0.67 16.27 16 19 O -0.58 -22.00 15.49 -3.04 -0.05 -22.05 16 20 C -0.12 -3.41 4.32 29.85 0.13 -3.28 16 21 C -0.08 -2.98 4.49 30.60 0.14 -2.84 16 22 C 0.00 0.04 5.84 29.85 0.17 0.21 16 23 C 0.06 3.74 7.62 138.58 1.06 4.79 16 24 N -0.41 -25.97 12.43 -51.30 -0.64 -26.61 16 25 N -0.22 -14.91 13.47 37.02 0.50 -14.41 16 26 N -0.22 -14.98 13.47 37.02 0.50 -14.48 16 27 N -0.41 -26.16 12.43 -51.30 -0.64 -26.79 16 28 H 0.06 1.28 8.14 -2.38 -0.02 1.26 16 29 H 0.09 2.40 5.25 -2.39 -0.01 2.39 16 30 H 0.08 1.50 6.64 -2.39 -0.02 1.48 16 31 H 0.11 2.87 5.34 -2.39 -0.01 2.86 16 32 H 0.08 2.17 7.20 -2.39 -0.02 2.15 16 33 H 0.15 2.88 8.06 -2.91 -0.02 2.85 16 34 H 0.18 0.79 8.06 -2.91 -0.02 0.77 16 35 H 0.20 -0.17 8.06 -2.91 -0.02 -0.20 16 36 H 0.17 1.78 8.06 -2.91 -0.02 1.76 16 37 H 0.09 0.79 6.90 -2.39 -0.02 0.77 16 38 H 0.07 0.99 8.14 -2.39 -0.02 0.97 16 39 H 0.06 0.98 6.72 -2.39 -0.02 0.97 16 40 H 0.06 0.80 7.03 -2.39 -0.02 0.79 16 41 H 0.07 0.86 8.14 -2.39 -0.02 0.84 16 42 H 0.09 0.67 6.60 -2.39 -0.02 0.66 16 43 H 0.07 1.01 8.14 -2.39 -0.02 0.99 16 44 H 0.09 0.79 7.00 -2.39 -0.02 0.77 16 45 H 0.06 1.01 6.60 -2.39 -0.02 0.99 16 46 H 0.06 0.86 6.76 -2.39 -0.02 0.85 16 47 H 0.09 0.71 6.89 -2.39 -0.02 0.70 16 48 H 0.07 0.94 8.14 -2.39 -0.02 0.92 16 49 H 0.12 2.71 8.11 -2.39 -0.02 2.69 16 50 H 0.12 2.68 7.41 -2.38 -0.02 2.66 16 51 H 0.04 1.83 8.10 -2.39 -0.02 1.81 16 52 H 0.04 1.77 8.10 -2.38 -0.02 1.75 16 53 H 0.09 3.36 8.14 -2.39 -0.02 3.34 16 54 H 0.09 3.37 8.14 -2.38 -0.02 3.35 16 Total: -1.00 -92.57 427.43 0.96 -91.61 By element: Atomic # 1 Polarization: 41.64 SS G_CDS: -0.49 Total: 41.15 kcal Atomic # 6 Polarization: 12.96 SS G_CDS: 7.09 Total: 20.06 kcal Atomic # 7 Polarization: -97.35 SS G_CDS: -2.71 Total: -100.05 kcal Atomic # 8 Polarization: -49.83 SS G_CDS: -2.93 Total: -52.76 kcal Total: -92.57 0.96 -91.61 kcal The number of atoms in the molecule is 54 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. REAL300019974259.mol2 55 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 217.575 kcal (2) G-P(sol) polarization free energy of solvation -92.566 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 125.009 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.959 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.607 kcal (6) G-S(sol) free energy of system = (1) + (5) 125.968 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.86 seconds