Wall clock time and date at job start Tue Jan 14 2020 11:22:15 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 1.52997 * 1 3 3 C 1.50698 * 109.52530 * 2 1 4 4 O 1.21921 * 120.00381 * 120.08663 * 3 2 1 5 5 O 1.21924 * 120.00006 * 300.07740 * 3 2 1 6 6 C 1.53040 * 109.49578 * 239.91677 * 2 1 3 7 7 C 1.53354 * 109.60953 * 301.42231 * 6 2 1 8 8 C 1.53190 * 109.14894 * 298.71174 * 7 6 2 9 9 N 1.46923 * 108.89180 * 54.57433 * 8 7 6 10 10 C 1.34783 * 120.62670 * 126.29873 * 9 8 7 11 11 O 1.21580 * 119.99533 * 174.95045 * 10 9 8 12 12 N 1.34771 * 120.00316 * 354.94567 * 10 9 8 13 13 C 1.39182 * 120.00660 * 185.59598 * 12 10 9 14 14 C 1.35170 * 120.00518 * 34.48884 * 13 12 10 15 15 C 1.40119 * 122.27862 * 179.71317 * 14 13 12 16 16 C 1.34675 * 122.50852 * 0.57279 * 15 14 13 17 17 C 1.47648 * 120.34785 * 359.73226 * 16 15 14 18 18 C 1.48114 * 117.50321 * 359.97438 * 17 16 15 19 19 N 1.32246 * 116.67623 * 179.97438 * 18 17 16 20 Xx 1.67122 * 100.49842 * 359.97438 * 19 18 17 21 20 N 1.32733 * 125.96548 * 179.97438 * 17 16 15 22 21 C 1.46926 * 118.74371 * 306.31946 * 9 8 7 23 22 H 1.09005 * 109.47013 * 299.91832 * 1 2 3 24 23 H 1.09000 * 109.47106 * 59.92276 * 1 2 3 25 24 H 1.09005 * 109.47269 * 179.97438 * 1 2 3 26 25 H 1.09002 * 109.46265 * 61.43498 * 6 2 1 27 26 H 1.09004 * 109.46281 * 181.40852 * 6 2 1 28 27 H 1.09000 * 109.68288 * 178.74280 * 7 6 2 29 28 H 1.09001 * 109.47167 * 58.55016 * 7 6 2 30 29 H 1.09002 * 109.58934 * 294.71723 * 8 7 6 31 30 H 1.09000 * 109.58631 * 174.43496 * 8 7 6 32 31 H 0.97005 * 119.99730 * 5.60396 * 12 10 9 33 32 H 1.07999 * 118.85961 * 359.97438 * 14 13 12 34 33 H 1.08006 * 118.75093 * 180.30175 * 15 14 13 35 34 H 1.07998 * 119.82671 * 179.74535 * 16 15 14 36 35 H 1.08995 * 109.58696 * 173.39505 * 22 9 8 37 36 H 1.08994 * 109.58471 * 293.82366 * 22 9 8 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 2.0336 1.4203 0.0000 4 8 2.7363 1.8180 0.9136 5 8 1.7386 2.1717 -0.9137 6 6 2.0407 -0.7231 -1.2483 7 6 1.5025 -2.1590 -1.2677 8 6 2.0139 -2.9041 -0.0307 9 7 1.6516 -2.1382 1.1695 10 6 0.9740 -2.7218 2.1779 11 8 0.7601 -2.1051 3.2036 12 7 0.5336 -3.9890 2.0493 13 6 -0.2649 -4.5524 3.0403 14 6 -1.1503 -3.7839 3.7131 15 6 -1.9814 -4.3024 4.7150 16 6 -1.9483 -5.5970 5.0848 17 6 -1.0181 -6.5368 4.4280 18 6 -0.1403 -5.9986 3.3633 19 7 0.6866 -6.8543 2.7865 20 7 -0.8923 -7.8292 4.7031 21 6 2.0414 -0.7238 1.2496 22 1 -0.3633 0.5126 0.8908 23 1 -0.3633 0.5150 -0.8893 24 1 -0.3634 -1.0277 -0.0005 25 1 1.6987 -0.1959 -2.1389 26 1 3.1305 -0.7447 -1.2352 27 1 1.8474 -2.6682 -2.1676 28 1 0.4128 -2.1388 -1.2556 29 1 3.0979 -3.0044 -0.0867 30 1 1.5574 -3.8928 0.0150 31 1 0.7732 -4.5086 1.2659 32 1 -1.2226 -2.7349 3.4670 33 1 -2.6718 -3.6376 5.2129 34 1 -2.6058 -5.9496 5.8656 35 1 1.6008 -0.2731 2.1389 36 1 3.1275 -0.6463 1.2980 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458627.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:22:15 Heat of formation + Delta-G solvation = 24.174779 kcal Electronic energy + Delta-G solvation = -24909.104664 eV Core-core repulsion = 21124.873166 eV Total energy + Delta-G solvation = -3784.231497 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 3.57 seconds Orbital eigenvalues (eV) -42.25561 -40.67021 -39.55695 -38.18902 -36.38909 -35.22464 -34.96830 -34.43884 -32.79126 -32.53574 -29.66967 -28.02274 -26.87698 -26.16698 -24.64235 -23.15832 -22.11365 -21.79037 -20.44041 -19.44299 -19.15763 -18.04907 -17.19064 -17.09011 -16.61117 -16.27960 -16.02840 -15.93820 -15.77152 -15.37613 -15.00493 -14.84513 -14.71066 -14.45284 -14.16099 -14.04087 -13.77714 -13.29432 -13.20083 -13.01770 -12.75643 -12.49300 -12.20286 -12.04776 -11.89204 -11.83305 -11.42426 -11.33454 -11.06621 -10.32597 -10.22229 -9.80198 -9.36386 -9.20609 -8.92039 -2.80865 -1.31683 0.51373 0.93387 1.21042 1.80810 2.39828 2.47014 2.76657 3.05826 3.34615 3.55458 3.69748 3.79009 3.96420 4.04743 4.09276 4.14131 4.16545 4.32166 4.48005 4.57112 4.62811 4.68214 4.72572 4.77681 4.80702 4.84396 4.95079 5.02241 5.08974 5.19027 5.20793 5.29443 5.31877 5.37021 5.40988 5.48594 5.67786 5.80663 6.59083 7.18233 8.05903 8.37797 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.030128 B = 0.004543 C = 0.004225 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 929.136805 B = 6161.400786 C = 6625.280402 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.106 4.106 2 C -0.133 4.133 3 C 0.482 3.518 4 O -0.737 6.737 5 O -0.734 6.734 6 C -0.093 4.093 7 C -0.121 4.121 8 C 0.102 3.898 9 N -0.610 5.610 10 C 0.707 3.293 11 O -0.593 6.593 12 N -0.658 5.658 13 C 0.206 3.794 14 C -0.117 4.117 15 C 0.003 3.997 16 C -0.101 4.101 17 C 0.194 3.806 18 C 0.158 3.842 19 N -0.443 5.443 20 N -0.320 5.320 21 C 0.177 3.823 22 H 0.030 0.970 23 H 0.047 0.953 24 H 0.082 0.918 25 H 0.055 0.945 26 H 0.048 0.952 27 H 0.111 0.889 28 H 0.080 0.920 29 H 0.083 0.917 30 H 0.107 0.893 31 H 0.419 0.581 32 H 0.151 0.849 33 H 0.201 0.799 34 H 0.206 0.794 35 H 0.066 0.934 36 H 0.052 0.948 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.333 -18.571 5.688 23.007 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 -0.163 4.163 2 C -0.136 4.136 3 C 0.321 3.679 4 O -0.655 6.655 5 O -0.652 6.652 6 C -0.131 4.131 7 C -0.159 4.159 8 C -0.019 4.019 9 N -0.345 5.345 10 C 0.410 3.590 11 O -0.471 6.471 12 N -0.307 5.307 13 C 0.101 3.899 14 C -0.144 4.144 15 C -0.020 4.020 16 C -0.126 4.126 17 C -0.035 4.035 18 C -0.077 4.077 19 N -0.200 5.200 20 N -0.077 5.077 21 C 0.053 3.947 22 H 0.049 0.951 23 H 0.066 0.934 24 H 0.100 0.900 25 H 0.073 0.927 26 H 0.067 0.933 27 H 0.129 0.871 28 H 0.098 0.902 29 H 0.101 0.899 30 H 0.125 0.875 31 H 0.260 0.740 32 H 0.168 0.832 33 H 0.218 0.782 34 H 0.222 0.778 35 H 0.085 0.915 36 H 0.070 0.930 Dipole moment (debyes) X Y Z Total from point charges -11.130 -20.229 5.959 23.845 hybrid contribution 0.466 0.833 -0.421 1.044 sum -10.663 -19.396 5.537 22.816 Atomic orbital electron populations 1.21471 0.92626 1.01741 1.00453 1.21738 0.98230 0.97026 0.96649 1.19013 0.78597 0.87942 0.82316 1.90588 1.48985 1.81109 1.44812 1.90565 1.68793 1.60920 1.44906 1.21346 0.99564 0.96471 0.95697 1.22003 1.02021 0.93390 0.98479 1.22029 1.01857 0.94653 0.83392 1.47379 1.57406 1.11423 1.18314 1.15736 0.78586 0.81165 0.83519 1.90930 1.63313 1.63958 1.28926 1.42480 1.52827 1.13021 1.22415 1.17634 0.92887 0.85920 0.93442 1.21038 0.93754 1.01462 0.98173 1.21337 0.94263 0.94838 0.91586 1.22345 1.00324 0.89584 1.00392 1.27396 0.94276 0.95238 0.86558 1.24917 0.98062 0.93463 0.91214 1.87838 0.96317 1.19519 1.16350 1.87973 0.92091 1.11449 1.16171 1.20918 0.98369 0.77772 0.97610 0.95052 0.93422 0.89960 0.92658 0.93335 0.87120 0.90158 0.89880 0.87527 0.73963 0.83186 0.78232 0.77765 0.91530 0.92954 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 86. 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 -0.11 -4.29 7.90 71.98 0.57 -3.73 16 2 C -0.13 -6.17 0.69 -52.85 -0.04 -6.21 16 3 C 0.48 31.10 6.72 71.24 0.48 31.58 16 4 O -0.74 -52.63 16.82 19.05 0.32 -52.31 16 5 O -0.73 -52.06 17.65 19.04 0.34 -51.73 16 6 C -0.09 -3.49 4.64 30.73 0.14 -3.35 16 7 C -0.12 -2.88 5.77 30.78 0.18 -2.70 16 8 C 0.10 2.28 6.42 86.36 0.55 2.83 16 9 N -0.61 -18.95 2.41 -836.93 -2.02 -20.97 16 10 C 0.71 21.24 7.98 179.05 1.43 22.67 16 11 O -0.59 -21.51 13.52 -3.97 -0.05 -21.56 16 12 N -0.66 -14.89 5.25 -312.14 -1.64 -16.53 16 13 C 0.21 4.28 6.47 40.07 0.26 4.54 16 14 C -0.12 -1.90 8.50 22.02 0.19 -1.72 16 15 C 0.00 0.02 9.83 21.91 0.22 0.24 16 16 C -0.10 -0.82 10.27 23.94 0.25 -0.57 16 17 C 0.19 3.63 7.36 44.12 0.32 3.96 16 18 C 0.16 3.62 7.34 44.51 0.33 3.94 16 19 N -0.44 -12.60 19.00 -42.74 -0.81 -13.41 16 20 N -0.32 -7.58 19.05 -43.27 -0.82 -8.41 16 21 C 0.18 7.56 4.45 86.36 0.38 7.95 16 22 H 0.03 1.33 8.14 -2.38 -0.02 1.31 16 23 H 0.05 2.00 8.09 -2.39 -0.02 1.98 16 24 H 0.08 2.63 5.97 -2.38 -0.01 2.62 16 25 H 0.05 2.24 8.06 -2.39 -0.02 2.22 16 26 H 0.05 1.87 8.14 -2.39 -0.02 1.85 16 27 H 0.11 1.90 8.14 -2.39 -0.02 1.88 16 28 H 0.08 1.80 6.34 -2.39 -0.02 1.79 16 29 H 0.08 1.77 8.14 -2.39 -0.02 1.75 16 30 H 0.11 1.59 5.57 -2.39 -0.01 1.58 16 31 H 0.42 7.80 6.28 -92.70 -0.58 7.21 16 32 H 0.15 2.95 6.32 -2.91 -0.02 2.93 16 33 H 0.20 -0.24 8.06 -2.91 -0.02 -0.26 16 34 H 0.21 0.11 8.06 -2.91 -0.02 0.09 16 35 H 0.07 3.21 7.03 -2.39 -0.02 3.19 16 36 H 0.05 2.42 7.95 -2.39 -0.02 2.40 16 Total: -1.00 -92.67 298.33 -0.27 -92.94 By element: Atomic # 1 Polarization: 33.37 SS G_CDS: -0.84 Total: 32.53 kcal Atomic # 6 Polarization: 54.18 SS G_CDS: 5.26 Total: 59.44 kcal Atomic # 7 Polarization: -54.03 SS G_CDS: -5.29 Total: -59.32 kcal Atomic # 8 Polarization: -126.20 SS G_CDS: 0.60 Total: -125.59 kcal Total: -92.67 -0.27 -92.94 kcal The number of atoms in the molecule is 36 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. REAL300013458627.mol2 37 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 117.120 kcal (2) G-P(sol) polarization free energy of solvation -92.670 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 24.449 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.275 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.945 kcal (6) G-S(sol) free energy of system = (1) + (5) 24.175 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.57 seconds