Wall clock time and date at job start Mon Jan 13 2020 19:05:09 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 N 1.46503 * 1 3 3 C 1.46503 * 119.99951 * 2 1 4 4 C 1.50699 * 109.47018 * 89.99684 * 3 2 1 5 5 C 1.38350 * 119.94586 * 270.23367 * 4 3 2 6 6 C 1.38384 * 120.24882 * 180.23373 * 5 4 3 7 7 C 1.37957 * 120.11895 * 359.79335 * 6 5 4 8 8 C 1.39407 * 119.87875 * 359.97141 * 7 6 5 9 Xx 1.57002 * 120.11919 * 179.97438 * 8 7 6 10 9 O 1.43473 * 127.55348 * 179.70567 * 9 8 7 11 10 C 1.43959 * 104.84584 * 219.55970 * 10 9 8 12 11 C 1.53004 * 110.52589 * 217.70455 * 11 10 9 13 12 C 1.52997 * 110.31657 * 95.39012 * 11 10 9 14 13 C 1.54227 * 104.73696 * 336.60028 * 11 10 9 15 14 C 1.53003 * 110.39105 * 241.00983 * 14 11 10 16 15 C 1.53002 * 110.48629 * 118.67241 * 14 11 10 17 16 O 1.43468 * 127.55902 * 0.02611 * 9 8 7 18 17 C 1.37999 * 119.93491 * 90.00059 * 4 3 2 19 18 C 1.34774 * 119.99967 * 179.97438 * 2 1 3 20 19 O 1.21287 * 119.99870 * 179.97438 * 19 2 1 21 20 C 1.50701 * 120.00264 * 0.02562 * 19 2 1 22 21 C 1.53002 * 109.46990 * 179.97438 * 21 19 2 23 22 C 1.50700 * 109.46663 * 179.97438 * 22 21 19 24 23 N 1.32101 * 126.53826 * 269.68422 * 23 22 21 25 24 N 1.28942 * 107.64241 * 179.87423 * 24 23 22 26 25 N 1.28782 * 108.89305 * 0.40402 * 25 24 23 27 26 N 1.28938 * 108.89153 * 359.74415 * 26 25 24 28 27 H 1.09000 * 109.47147 * 90.00362 * 1 2 3 29 28 H 1.09007 * 109.46944 * 209.99857 * 1 2 3 30 29 H 1.09001 * 109.47279 * 329.99403 * 1 2 3 31 30 H 1.09001 * 109.46939 * 329.99897 * 3 2 1 32 31 H 1.08995 * 109.47002 * 209.99995 * 3 2 1 33 32 H 1.08001 * 119.87350 * 0.02562 * 5 4 3 34 33 H 1.07993 * 119.94251 * 179.76549 * 6 5 4 35 34 H 1.08000 * 120.05823 * 179.97438 * 7 6 5 36 35 H 1.09002 * 109.47072 * 175.40370 * 12 11 10 37 36 H 1.09002 * 109.47254 * 295.40447 * 12 11 10 38 37 H 1.08997 * 109.47181 * 55.40334 * 12 11 10 39 38 H 1.09004 * 109.47178 * 304.72018 * 13 11 10 40 39 H 1.09008 * 109.47438 * 64.71884 * 13 11 10 41 40 H 1.08999 * 109.47191 * 184.71747 * 13 11 10 42 41 H 1.08998 * 109.47311 * 176.73017 * 15 14 11 43 42 H 1.09002 * 109.47196 * 296.73654 * 15 14 11 44 43 H 1.08999 * 109.46974 * 56.73610 * 15 14 11 45 44 H 1.08995 * 109.46857 * 303.20712 * 16 14 11 46 45 H 1.09000 * 109.46740 * 63.21414 * 16 14 11 47 46 H 1.09004 * 109.46481 * 183.20652 * 16 14 11 48 47 H 1.08002 * 120.06557 * 0.02722 * 18 4 3 49 48 H 1.08997 * 109.46675 * 299.99602 * 21 19 2 50 49 H 1.09004 * 109.46638 * 59.99584 * 21 19 2 51 50 H 1.08997 * 109.47556 * 299.99637 * 22 21 19 52 51 H 1.08995 * 109.47088 * 60.00026 * 22 21 19 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 2.1975 1.2688 0.0000 4 6 2.4486 1.7038 1.4208 5 6 1.5232 2.4986 2.0735 6 6 1.7497 2.9057 3.3766 7 6 2.8989 2.5170 4.0334 8 6 3.8325 1.7122 3.3823 9 8 6.1996 0.4422 3.6136 10 6 6.5763 -0.4007 4.7181 11 6 8.0910 -0.6161 4.7364 12 6 5.8488 -1.7440 4.6335 13 6 6.1286 0.3748 5.9739 14 6 7.3338 0.6953 6.8603 15 6 5.0902 -0.4299 6.7583 16 8 5.5420 1.5906 5.4637 17 6 3.5990 1.3047 2.0701 18 6 2.1389 -1.1672 0.0005 19 8 3.3518 -1.1672 0.0001 20 6 1.3854 -2.4723 0.0005 21 6 2.3798 -3.6352 0.0005 22 6 1.6262 -4.9403 0.0012 23 7 1.2384 -5.6240 1.0628 24 7 0.6240 -6.6781 0.6458 25 7 0.6234 -6.6783 -0.6420 26 7 1.2327 -5.6217 -1.0600 27 1 -0.3633 -0.0001 -1.0277 28 1 -0.3633 -0.8901 0.5138 29 1 -0.3634 0.8899 0.5139 30 1 1.6084 2.0284 -0.5139 31 1 3.1499 1.1384 -0.5138 32 1 0.6222 2.8052 1.5630 33 1 1.0258 3.5292 3.8800 34 1 3.0748 2.8356 5.0502 35 1 8.3661 -1.1872 5.6231 36 1 8.3907 -1.1648 3.8434 37 1 8.5952 0.3500 4.7555 38 1 4.7737 -1.5722 4.5802 39 1 6.1759 -2.2789 3.7418 40 1 6.0785 -2.3379 5.5182 41 1 7.0094 1.2925 7.7125 42 1 7.7803 -0.2332 7.2161 43 1 8.0702 1.2551 6.2837 44 1 4.2457 -0.6630 6.1098 45 1 5.5416 -1.3559 7.1143 46 1 4.7438 0.1563 7.6095 47 1 4.3193 0.6815 1.5609 48 1 0.7585 -2.5298 0.8903 49 1 0.7591 -2.5302 -0.8897 50 1 3.0064 -3.5775 -0.8894 51 1 3.0064 -3.5774 0.8905 There are 70 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 70 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 REAL300020218540.mol2 52 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 19:05:09 Heat of formation + Delta-G solvation = 126.838174 kcal Electronic energy + Delta-G solvation = -34792.641402 eV Core-core repulsion = 30156.091978 eV Total energy + Delta-G solvation = -4636.549424 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 359.210 amu Computer time = 9.39 seconds Orbital eigenvalues (eV) -43.40184 -41.40574 -40.26379 -39.44250 -36.81016 -35.10648 -34.17937 -33.28134 -32.91744 -32.08269 -31.87857 -30.89801 -30.13015 -29.88215 -28.49086 -27.36092 -26.63949 -25.34886 -23.57649 -23.26111 -22.97527 -22.54449 -21.50327 -20.12647 -18.84317 -18.18743 -17.91518 -17.28291 -16.99855 -16.83792 -16.54039 -16.49742 -16.29529 -15.80003 -15.66927 -15.58397 -15.08413 -14.68887 -14.50201 -14.26451 -14.07954 -13.95513 -13.82288 -13.72213 -13.65216 -13.62293 -13.49172 -13.33336 -13.21713 -13.20661 -13.07276 -12.80479 -12.67490 -12.56298 -12.43920 -12.43434 -12.11081 -11.97355 -11.92764 -11.30256 -11.04610 -10.73596 -10.71911 -10.49672 -10.38110 -10.28325 -9.96750 -9.94279 -9.80213 -9.50125 -5.80926 -2.63420 -0.34632 -0.23085 1.52155 1.80781 2.10817 2.14354 2.37933 3.14030 3.35113 3.41175 3.51994 3.62791 3.77324 3.77878 3.86831 3.88546 3.89507 3.96100 4.00521 4.04874 4.16025 4.20574 4.32750 4.38142 4.42391 4.45036 4.49132 4.54175 4.55586 4.58140 4.58794 4.61362 4.67441 4.68724 4.81720 4.86889 4.87402 4.92517 4.95528 4.95934 4.98937 5.03297 5.05696 5.10256 5.20295 5.34931 5.37147 5.41672 5.48434 5.60623 5.71335 5.89699 6.21175 6.25207 6.25866 7.08214 8.99011 Molecular weight = 359.21amu Principal moments of inertia in cm(-1) A = 0.007922 B = 0.003160 C = 0.002484 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3533.682859 B = 8857.404764 C =11269.952747 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.065 3.935 2 N -0.608 5.608 3 C 0.153 3.847 4 C -0.065 4.065 5 C -0.078 4.078 6 C -0.055 4.055 7 C -0.111 4.111 8 C 0.230 3.770 9 O -0.588 6.588 10 C 0.141 3.859 11 C -0.141 4.141 12 C -0.149 4.149 13 C 0.138 3.862 14 C -0.139 4.139 15 C -0.149 4.149 16 O -0.584 6.584 17 C -0.115 4.115 18 C 0.519 3.481 19 O -0.570 6.570 20 C -0.114 4.114 21 C 0.019 3.981 22 C 0.067 3.933 23 N -0.405 5.405 24 N -0.218 5.218 25 N -0.218 5.218 26 N -0.404 5.404 27 H 0.076 0.924 28 H 0.066 0.934 29 H 0.115 0.885 30 H 0.157 0.843 31 H 0.078 0.922 32 H 0.208 0.792 33 H 0.215 0.785 34 H 0.170 0.830 35 H 0.094 0.906 36 H 0.060 0.940 37 H 0.057 0.943 38 H 0.045 0.955 39 H 0.053 0.947 40 H 0.091 0.909 41 H 0.073 0.927 42 H 0.090 0.910 43 H 0.053 0.947 44 H 0.046 0.954 45 H 0.085 0.915 46 H 0.075 0.925 47 H 0.132 0.868 48 H 0.099 0.901 49 H 0.103 0.897 50 H 0.073 0.927 51 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.284 29.094 8.934 30.521 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 -0.076 4.076 2 N -0.340 5.340 3 C 0.031 3.969 4 C -0.066 4.066 5 C -0.096 4.096 6 C -0.072 4.072 7 C -0.129 4.129 8 C 0.226 3.774 9 O -0.525 6.525 10 C 0.081 3.919 11 C -0.198 4.198 12 C -0.206 4.206 13 C 0.079 3.921 14 C -0.196 4.196 15 C -0.206 4.206 16 O -0.522 6.522 17 C -0.134 4.134 18 C 0.308 3.692 19 O -0.449 6.449 20 C -0.155 4.155 21 C -0.023 4.023 22 C -0.216 4.216 23 N -0.269 5.269 24 N -0.210 5.210 25 N -0.210 5.210 26 N -0.268 5.268 27 H 0.095 0.905 28 H 0.085 0.915 29 H 0.134 0.866 30 H 0.175 0.825 31 H 0.096 0.904 32 H 0.225 0.775 33 H 0.231 0.769 34 H 0.187 0.813 35 H 0.113 0.887 36 H 0.079 0.921 37 H 0.076 0.924 38 H 0.064 0.936 39 H 0.072 0.928 40 H 0.110 0.890 41 H 0.091 0.909 42 H 0.109 0.891 43 H 0.072 0.928 44 H 0.065 0.935 45 H 0.104 0.896 46 H 0.094 0.906 47 H 0.150 0.850 48 H 0.117 0.883 49 H 0.121 0.879 50 H 0.091 0.909 51 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges -2.477 28.590 8.510 29.932 hybrid contribution 1.974 -0.594 0.416 2.103 sum -0.503 27.996 8.926 29.389 Atomic orbital electron populations 1.22233 0.76236 1.05254 1.03922 1.47942 1.08716 1.04285 1.73102 1.20693 0.99843 0.86165 0.90202 1.20710 0.90006 0.98032 0.97863 1.22160 0.99494 0.93496 0.94424 1.22008 0.92344 0.98612 0.94186 1.22190 0.89957 0.96360 1.04403 1.30682 0.62531 0.99203 0.85020 1.94947 1.80040 1.50503 1.26997 1.23547 0.93574 0.88229 0.86517 1.22445 0.92179 1.02091 1.03058 1.22516 1.00265 0.95211 1.02610 1.23651 0.94314 0.89688 0.84473 1.22423 0.96527 1.02865 0.97825 1.22494 0.98278 1.00788 0.99011 1.94951 1.81430 1.30898 1.44880 1.21798 0.99046 1.01413 0.91096 1.20715 0.87440 0.86234 0.74795 1.90712 1.15647 1.87861 1.50702 1.21452 0.98606 0.90323 1.05117 1.19142 0.95080 0.85521 1.02524 1.26005 1.06839 1.01892 0.86910 1.74585 1.17252 1.04348 1.30763 1.77892 1.20128 1.16848 1.06106 1.77888 1.20258 1.16733 1.06078 1.74577 1.17321 1.04222 1.30689 0.90530 0.91543 0.86644 0.82548 0.90377 0.77490 0.76880 0.81253 0.88690 0.92135 0.92368 0.93595 0.92769 0.89003 0.90879 0.89131 0.92782 0.93463 0.89612 0.90637 0.84993 0.88328 0.87879 0.90878 0.91532 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 79. 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 0.06 0.56 10.24 127.77 1.31 1.87 16 2 N -0.61 -10.22 2.86 -851.11 -2.43 -12.65 16 3 C 0.15 1.81 5.53 85.63 0.47 2.29 16 4 C -0.06 -0.83 5.46 -19.90 -0.11 -0.93 16 5 C -0.08 -0.24 9.70 22.33 0.22 -0.02 16 6 C -0.05 -0.20 10.03 22.24 0.22 0.02 16 7 C -0.11 -1.62 10.04 22.48 0.23 -1.39 16 8 C 0.23 5.94 10.48 22.82 0.24 6.18 16 9 O -0.59 -26.21 14.17 -125.77 -1.78 -27.99 16 10 C 0.14 4.89 1.56 -10.38 -0.02 4.87 16 11 C -0.14 -4.00 7.78 71.98 0.56 -3.44 16 12 C -0.15 -4.75 7.77 71.98 0.56 -4.19 16 13 C 0.14 4.37 1.57 -10.38 -0.02 4.35 16 14 C -0.14 -3.42 7.78 71.98 0.56 -2.86 16 15 C -0.15 -3.79 7.79 71.98 0.56 -3.23 16 16 O -0.58 -22.99 14.20 -125.77 -1.79 -24.77 16 17 C -0.12 -2.76 9.69 22.49 0.22 -2.54 16 18 C 0.52 14.93 7.67 87.66 0.67 15.61 16 19 O -0.57 -21.17 15.08 -3.05 -0.05 -21.21 16 20 C -0.11 -3.75 4.23 29.85 0.13 -3.62 16 21 C 0.02 0.82 5.13 29.85 0.15 0.97 16 22 C 0.07 3.71 7.62 138.59 1.06 4.76 16 23 N -0.41 -24.61 12.43 -51.29 -0.64 -25.25 16 24 N -0.22 -13.96 13.47 37.02 0.50 -13.46 16 25 N -0.22 -13.93 13.47 37.02 0.50 -13.43 16 26 N -0.40 -24.41 12.43 -51.29 -0.64 -25.05 16 27 H 0.08 0.53 8.14 -2.39 -0.02 0.51 16 28 H 0.07 0.81 6.44 -2.38 -0.02 0.80 16 29 H 0.12 -0.02 8.06 -2.39 -0.02 -0.04 16 30 H 0.16 0.18 8.02 -2.39 -0.02 0.16 16 31 H 0.08 1.40 7.36 -2.39 -0.02 1.38 16 32 H 0.21 -1.50 8.04 -2.91 -0.02 -1.52 16 33 H 0.21 -1.23 8.06 -2.91 -0.02 -1.25 16 34 H 0.17 2.39 8.06 -2.91 -0.02 2.37 16 35 H 0.09 1.97 6.90 -2.39 -0.02 1.95 16 36 H 0.06 1.77 8.14 -2.39 -0.02 1.75 16 37 H 0.06 1.71 6.72 -2.39 -0.02 1.69 16 38 H 0.04 1.57 6.73 -2.39 -0.02 1.55 16 39 H 0.05 1.85 8.14 -2.38 -0.02 1.83 16 40 H 0.09 2.25 6.91 -2.39 -0.02 2.23 16 41 H 0.07 1.64 8.14 -2.39 -0.02 1.62 16 42 H 0.09 1.63 7.00 -2.39 -0.02 1.62 16 43 H 0.05 1.45 6.60 -2.39 -0.02 1.43 16 44 H 0.05 1.33 6.62 -2.39 -0.02 1.32 16 45 H 0.09 1.72 7.01 -2.39 -0.02 1.71 16 46 H 0.07 1.71 8.14 -2.39 -0.02 1.69 16 47 H 0.13 4.35 7.57 -2.91 -0.02 4.33 16 48 H 0.10 3.12 7.40 -2.39 -0.02 3.10 16 49 H 0.10 3.19 8.11 -2.38 -0.02 3.17 16 50 H 0.07 3.21 8.10 -2.39 -0.02 3.19 16 51 H 0.07 3.01 8.10 -2.39 -0.02 2.99 16 Total: -1.00 -105.75 416.69 0.22 -105.53 By element: Atomic # 1 Polarization: 40.05 SS G_CDS: -0.47 Total: 39.59 kcal Atomic # 6 Polarization: 11.68 SS G_CDS: 7.01 Total: 18.69 kcal Atomic # 7 Polarization: -87.12 SS G_CDS: -2.71 Total: -89.83 kcal Atomic # 8 Polarization: -70.36 SS G_CDS: -3.61 Total: -73.98 kcal Total: -105.75 0.22 -105.53 kcal The number of atoms in the molecule is 51 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. REAL300020218540.mol2 52 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 232.367 kcal (2) G-P(sol) polarization free energy of solvation -105.751 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 126.617 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.221 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.529 kcal (6) G-S(sol) free energy of system = (1) + (5) 126.838 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.39 seconds