Wall clock time and date at job start Mon Jan 13 2020 21:45:48 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 O 2 2 C 1.21921 * 1 3 3 O 1.21923 * 119.99751 * 2 1 4 4 C 1.50696 * 119.99800 * 180.02562 * 2 1 3 5 5 C 1.52991 * 109.47434 * 359.97438 * 4 2 1 6 6 C 1.53003 * 109.47138 * 180.02562 * 5 4 2 7 7 C 1.53004 * 109.47151 * 179.97438 * 6 5 4 8 8 C 1.50699 * 109.46986 * 180.02562 * 7 6 5 9 9 O 1.21280 * 120.00358 * 359.97438 * 8 7 6 10 10 N 1.34780 * 119.99812 * 180.02562 * 8 7 6 11 11 C 1.39672 * 120.00193 * 185.27861 * 10 8 7 12 12 C 1.37834 * 119.64911 * 213.71783 * 11 10 8 13 13 C 1.40292 * 119.56382 * 179.97438 * 12 11 10 14 14 C 1.40774 * 120.96974 * 180.02562 * 13 12 11 15 15 C 1.35720 * 119.99270 * 179.97438 * 14 13 12 16 16 C 1.40471 * 120.84765 * 359.97438 * 15 14 13 17 Xx 1.56998 * 119.72067 * 180.02562 * 16 15 14 18 17 O 1.41997 * 119.99892 * 179.97438 * 17 16 15 19 18 O 1.42003 * 120.00195 * 359.97438 * 17 16 15 20 19 C 1.38439 * 120.55762 * 359.97438 * 16 15 14 21 20 C 1.40171 * 119.50084 * 0.02562 * 20 16 15 22 21 C 1.40761 * 120.98740 * 180.22788 * 21 20 16 23 22 C 1.35865 * 119.90377 * 180.24684 * 22 21 20 24 23 H 1.09005 * 109.46881 * 239.99626 * 4 2 1 25 24 H 1.09003 * 109.47443 * 120.00132 * 4 2 1 26 25 H 1.08993 * 109.47596 * 60.00077 * 5 4 2 27 26 H 1.09001 * 109.47059 * 300.00026 * 5 4 2 28 27 H 1.08998 * 109.46892 * 59.99945 * 6 5 4 29 28 H 1.08991 * 109.47113 * 299.99862 * 6 5 4 30 29 H 1.09005 * 109.47041 * 59.99901 * 7 6 5 31 30 H 1.09001 * 109.47221 * 299.99888 * 7 6 5 32 31 H 0.97008 * 119.99929 * 5.28080 * 10 8 7 33 32 H 1.07996 * 120.22212 * 359.96841 * 12 11 10 34 33 H 1.08003 * 119.99996 * 359.97315 * 14 13 12 35 34 H 1.08006 * 119.57854 * 180.02562 * 15 14 13 36 35 H 0.96704 * 114.00149 * 179.97438 * 18 17 16 37 36 H 0.96691 * 113.99923 * 180.02562 * 19 17 16 38 37 H 1.08001 * 120.24322 * 180.02562 * 20 16 15 39 38 H 1.08002 * 120.04868 * 0.02562 * 22 21 20 40 39 H 1.08004 * 119.55844 * 179.77654 * 23 22 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9726 -1.3051 -0.0006 5 6 0.9785 -2.4680 -0.0005 6 6 1.7435 -3.7930 -0.0004 7 6 0.7493 -4.9560 0.0004 8 6 1.5028 -6.2610 0.0011 9 8 2.7157 -6.2610 0.0005 10 7 0.8290 -7.4283 0.0013 11 6 1.5228 -8.6353 0.1132 12 6 1.0537 -9.7546 -0.5402 13 6 1.7523 -10.9659 -0.4270 14 6 1.3000 -12.1270 -1.0820 15 6 1.9917 -13.2882 -0.9593 16 6 3.1612 -13.3515 -0.1837 17 8 5.1240 -14.7791 0.7217 18 8 3.4630 -15.8655 -0.7309 19 6 3.6325 -12.2271 0.4721 20 6 2.9330 -11.0177 0.3584 21 6 3.3868 -9.8542 1.0078 22 6 2.6888 -8.6949 0.8866 23 1 2.5994 -1.3632 0.8894 24 1 2.5994 -1.3625 -0.8906 25 1 0.3515 -2.4101 -0.8901 26 1 0.3522 -2.4104 0.8898 27 1 2.3702 -3.8506 0.8895 28 1 2.3701 -3.8508 -0.8904 29 1 0.1222 -4.8985 -0.8894 30 1 0.1230 -4.8980 0.8906 31 1 -0.1380 -7.4301 -0.0763 32 1 0.1541 -9.6996 -1.1353 33 1 0.4027 -12.0936 -1.6822 34 1 1.6389 -14.1749 -1.4651 35 1 5.5332 -15.6551 0.7379 36 1 4.0087 -16.6522 -0.5953 37 1 4.5324 -12.2814 1.0667 38 1 4.2865 -9.8839 1.6045 39 1 3.0400 -7.8064 1.3903 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300009850681.mol2 40 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 21:45:48 Heat of formation + Delta-G solvation = -69.946615 kcal Electronic energy + Delta-G solvation = -24427.422404 eV Core-core repulsion = 20339.904725 eV Total energy + Delta-G solvation = -4087.517679 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.134 amu Computer time = 1.02 seconds Orbital eigenvalues (eV) -42.16268 -40.99546 -39.71499 -38.07241 -36.06712 -35.57517 -34.85230 -33.98497 -33.16176 -32.59247 -31.85949 -31.16606 -29.73304 -26.46509 -24.90025 -23.96329 -23.43152 -22.27116 -21.41378 -19.99693 -19.15217 -18.57673 -17.96446 -17.38811 -17.03710 -16.64499 -16.32176 -16.28048 -15.89699 -15.80752 -15.73065 -15.31419 -15.16857 -15.12594 -14.96021 -14.70474 -14.46466 -13.94027 -13.59623 -13.44052 -13.29808 -13.08824 -12.55563 -12.32626 -12.14685 -11.97295 -11.69447 -11.45322 -11.35462 -11.23297 -11.18957 -10.99038 -10.37854 -10.29421 -10.22304 -9.78478 -9.55810 -9.07804 -6.60757 -2.87068 -1.11239 -0.65918 0.51482 1.20188 1.65165 1.90877 2.64234 2.85580 3.02433 3.09117 3.27722 3.41187 3.55624 3.64937 3.87504 3.94714 4.01688 4.09925 4.19259 4.26335 4.35943 4.45426 4.50655 4.58801 4.61003 4.72496 4.73442 4.85380 4.88303 4.95461 4.96562 4.98283 5.09323 5.15277 5.18351 5.25083 5.40898 5.56851 5.67197 6.32244 6.39197 6.57437 7.04795 7.99179 8.30485 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.045072 B = 0.002055 C = 0.001988 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 621.074629 B =13622.284599 C =14083.442610 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.728 6.728 2 C 0.460 3.540 3 O -0.755 6.755 4 C -0.170 4.170 5 C -0.084 4.084 6 C -0.096 4.096 7 C -0.132 4.132 8 C 0.520 3.480 9 O -0.553 6.553 10 N -0.661 5.661 11 C 0.173 3.827 12 C -0.119 4.119 13 C -0.033 4.033 14 C -0.011 4.011 15 C -0.120 4.120 16 C 0.318 3.682 17 O -0.756 6.756 18 O -0.735 6.735 19 C -0.077 4.077 20 C -0.038 4.038 21 C -0.075 4.075 22 C -0.111 4.111 23 H 0.071 0.929 24 H 0.071 0.929 25 H 0.055 0.945 26 H 0.055 0.945 27 H 0.061 0.939 28 H 0.060 0.940 29 H 0.124 0.876 30 H 0.123 0.877 31 H 0.437 0.563 32 H 0.189 0.811 33 H 0.226 0.774 34 H 0.182 0.818 35 H 0.331 0.669 36 H 0.334 0.666 37 H 0.175 0.825 38 H 0.156 0.844 39 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.192 -31.697 -1.483 32.154 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 O -0.646 6.646 2 C 0.300 3.700 3 O -0.675 6.675 4 C -0.210 4.210 5 C -0.122 4.122 6 C -0.134 4.134 7 C -0.171 4.171 8 C 0.310 3.690 9 O -0.430 6.430 10 N -0.308 5.308 11 C 0.077 3.923 12 C -0.139 4.139 13 C -0.033 4.033 14 C -0.028 4.028 15 C -0.138 4.138 16 C 0.312 3.688 17 O -0.587 6.587 18 O -0.566 6.566 19 C -0.094 4.094 20 C -0.038 4.038 21 C -0.093 4.093 22 C -0.131 4.131 23 H 0.090 0.910 24 H 0.090 0.910 25 H 0.074 0.926 26 H 0.073 0.927 27 H 0.079 0.921 28 H 0.079 0.921 29 H 0.142 0.858 30 H 0.141 0.859 31 H 0.278 0.722 32 H 0.206 0.794 33 H 0.243 0.757 34 H 0.199 0.801 35 H 0.166 0.834 36 H 0.168 0.832 37 H 0.192 0.808 38 H 0.174 0.826 39 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges -5.342 -29.903 -1.585 30.418 hybrid contribution 1.664 -1.941 0.484 2.602 sum -3.678 -31.844 -1.101 32.074 Atomic orbital electron populations 1.90532 1.19675 1.91734 1.62675 1.19562 0.86528 0.88980 0.74929 1.90568 1.74692 1.38197 1.64051 1.22237 0.99893 0.96667 1.02155 1.21124 0.96808 0.92247 1.01972 1.21281 0.97453 0.92020 1.02627 1.21700 0.99123 0.88870 1.07452 1.21271 0.87889 0.86187 0.73634 1.90743 1.15873 1.87867 1.48473 1.43550 1.12201 1.03015 1.72043 1.18051 0.93234 0.86698 0.94342 1.21204 1.03211 0.89087 1.00440 1.18329 0.93471 0.95514 0.96033 1.21555 0.99294 0.84755 0.97212 1.21406 0.90388 1.01983 0.99988 1.28642 0.84844 0.49153 1.06125 1.93448 1.56875 1.28761 1.79644 1.93440 1.51625 1.33316 1.78246 1.21843 1.02705 0.85704 0.99160 1.17648 0.95337 0.89327 1.01519 1.21025 1.00409 0.89634 0.98278 1.21100 0.95310 0.98721 0.97964 0.91034 0.91025 0.92613 0.92668 0.92065 0.92097 0.85800 0.85919 0.72244 0.79362 0.75739 0.80101 0.83414 0.83164 0.80753 0.82595 0.84911 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 O -0.73 -51.46 16.88 19.05 0.32 -51.13 16 2 C 0.46 30.65 8.05 71.23 0.57 31.22 16 3 O -0.76 -56.53 18.00 19.04 0.34 -56.19 16 4 C -0.17 -8.26 5.78 29.84 0.17 -8.09 16 5 C -0.08 -3.13 4.50 30.59 0.14 -2.99 16 6 C -0.10 -2.53 4.50 30.60 0.14 -2.40 16 7 C -0.13 -2.04 5.70 29.85 0.17 -1.87 16 8 C 0.52 8.05 7.55 87.66 0.66 8.71 16 9 O -0.55 -13.38 13.65 -3.03 -0.04 -13.42 16 10 N -0.66 -4.66 5.32 -303.58 -1.61 -6.27 16 11 C 0.17 1.41 6.26 38.23 0.24 1.65 16 12 C -0.12 -0.23 9.69 22.67 0.22 -0.01 16 13 C -0.03 -0.13 5.74 -21.25 -0.12 -0.25 16 14 C -0.01 0.00 9.73 22.31 0.22 0.22 16 15 C -0.12 -0.93 9.65 22.23 0.21 -0.72 16 16 C 0.32 5.34 9.78 22.86 0.22 5.56 16 17 O -0.76 -26.35 17.19 -127.47 -2.19 -28.54 16 18 O -0.73 -24.18 17.20 -127.47 -2.19 -26.37 16 19 C -0.08 -0.99 9.49 22.79 0.22 -0.77 16 20 C -0.04 -0.34 5.74 -21.29 -0.12 -0.46 16 21 C -0.08 -0.74 9.74 22.34 0.22 -0.52 16 22 C -0.11 -1.36 8.54 22.16 0.19 -1.17 16 23 H 0.07 3.25 8.14 -2.38 -0.02 3.23 16 24 H 0.07 3.26 8.14 -2.39 -0.02 3.24 16 25 H 0.06 2.13 8.10 -2.39 -0.02 2.11 16 26 H 0.05 2.11 8.10 -2.39 -0.02 2.09 16 27 H 0.06 1.69 8.10 -2.39 -0.02 1.67 16 28 H 0.06 1.69 8.10 -2.39 -0.02 1.67 16 29 H 0.12 1.38 8.14 -2.38 -0.02 1.36 16 30 H 0.12 1.42 8.14 -2.39 -0.02 1.40 16 31 H 0.44 -0.39 8.81 -92.70 -0.82 -1.20 16 32 H 0.19 -1.17 8.06 -2.91 -0.02 -1.19 16 33 H 0.23 -2.21 8.06 -2.91 -0.02 -2.23 16 34 H 0.18 1.36 7.73 -2.91 -0.02 1.34 16 35 H 0.33 10.11 8.90 -74.05 -0.66 9.45 16 36 H 0.33 9.63 8.90 -74.06 -0.66 8.97 16 37 H 0.18 2.46 7.73 -2.91 -0.02 2.44 16 38 H 0.16 1.12 8.06 -2.91 -0.02 1.09 16 39 H 0.13 2.16 6.39 -2.91 -0.02 2.14 16 Total: -1.00 -111.79 346.30 -4.45 -116.25 By element: Atomic # 1 Polarization: 39.99 SS G_CDS: -2.42 Total: 37.56 kcal Atomic # 6 Polarization: 24.77 SS G_CDS: 3.35 Total: 28.12 kcal Atomic # 7 Polarization: -4.66 SS G_CDS: -1.61 Total: -6.27 kcal Atomic # 8 Polarization: -171.90 SS G_CDS: -3.76 Total: -175.66 kcal Total: -111.79 -4.45 -116.25 kcal The number of atoms in the molecule is 39 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. REAL300009850681.mol2 40 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 46.301 kcal (2) G-P(sol) polarization free energy of solvation -111.795 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -65.494 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.453 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.248 kcal (6) G-S(sol) free energy of system = (1) + (5) -69.947 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.02 seconds