Wall clock time and date at job start Mon Jan 13 2020 21:07:13 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 1.21541 * 1 3 3 N 1.34784 * 119.99442 * 2 1 4 4 C 1.40006 * 119.99872 * 355.36206 * 3 2 1 5 5 C 1.38878 * 120.01613 * 214.82231 * 4 3 2 6 6 C 1.38078 * 119.97910 * 179.72540 * 5 4 3 7 7 C 1.38724 * 120.02024 * 0.55533 * 6 5 4 8 8 O 1.35967 * 119.98013 * 179.70392 * 7 6 5 9 9 C 1.42890 * 117.00236 * 0.02562 * 8 7 6 10 10 C 1.50707 * 109.47081 * 180.02562 * 9 8 7 11 11 N 1.32096 * 126.53417 * 269.68758 * 10 9 8 12 12 N 1.28944 * 107.64261 * 179.87406 * 11 10 9 13 13 N 1.28784 * 108.89192 * 0.39380 * 12 11 10 14 14 N 1.28943 * 108.88953 * 359.75421 * 13 12 11 15 15 C 1.38725 * 120.03462 * 359.71919 * 7 6 5 16 16 C 1.38082 * 120.01659 * 0.02562 * 15 7 6 17 17 C 1.48048 * 120.00539 * 180.02562 * 2 1 3 18 18 C 1.39524 * 119.96988 * 179.72323 * 17 2 1 19 19 C 1.37979 * 119.91224 * 179.77557 * 18 17 2 20 20 C 1.39062 * 119.90459 * 0.48951 * 19 18 17 21 Xx 1.57077 * 132.76959 * 179.72791 * 20 19 18 22 21 O 1.41995 * 126.47816 * 0.05041 * 21 20 19 23 22 O 1.42087 * 107.05108 * 180.02562 * 21 20 19 24 23 C 1.42649 * 108.79690 * 0.02562 * 23 21 20 25 24 C 1.39489 * 120.34650 * 359.76604 * 20 19 18 26 25 C 1.37841 * 119.80473 * 359.97438 * 25 20 19 27 26 H 0.96992 * 119.99482 * 175.09305 * 3 2 1 28 27 H 1.08004 * 120.00489 * 359.97438 * 5 4 3 29 28 H 1.08006 * 119.98725 * 180.27633 * 6 5 4 30 29 H 1.09000 * 109.47313 * 300.00044 * 9 8 7 31 30 H 1.09004 * 109.47243 * 60.00337 * 9 8 7 32 31 H 1.08000 * 119.99605 * 179.97438 * 15 7 6 33 32 H 1.08002 * 120.00913 * 179.97438 * 16 15 7 34 33 H 1.08004 * 120.04292 * 0.02562 * 18 17 2 35 34 H 1.08001 * 120.04671 * 180.24803 * 19 18 17 36 35 H 0.96696 * 114.00781 * 179.97438 * 22 21 20 37 36 H 1.09008 * 109.50114 * 240.01445 * 24 23 21 38 37 H 1.08998 * 109.50725 * 119.98684 * 24 23 21 39 38 H 1.08002 * 120.01405 * 179.97438 * 26 25 20 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 1.2154 0.0000 0.0000 3 7 1.8892 1.1673 0.0000 4 6 1.1925 2.3778 -0.0980 5 6 1.7483 3.4451 -0.7912 6 6 1.0580 4.6367 -0.8923 7 6 -0.1853 4.7716 -0.2918 8 8 -0.8616 5.9473 -0.3868 9 6 -0.2327 7.0002 -1.1199 10 6 -1.1233 8.2160 -1.1170 11 7 -2.0517 8.5129 -2.0085 12 7 -2.5921 9.6284 -1.6533 13 7 -2.0249 10.0413 -0.5733 14 7 -1.1204 9.1908 -0.2254 15 6 -0.7387 3.7077 0.4056 16 6 -0.0520 2.5137 0.5031 17 6 1.9558 -1.2821 -0.0006 18 6 3.3510 -1.2812 -0.0064 19 6 4.0398 -2.4767 -0.0023 20 6 3.3414 -3.6793 -0.0026 21 8 5.1423 -5.6522 -0.0047 22 8 2.6268 -5.9780 -0.0043 23 6 1.4886 -5.1182 -0.0036 24 6 1.9466 -3.6841 -0.0021 25 6 1.2573 -2.4905 -0.0009 26 1 2.8565 1.1689 0.0719 27 1 2.7184 3.3418 -1.2545 28 1 1.4882 5.4654 -1.4351 29 1 0.7212 7.2479 -0.6542 30 1 -0.0625 6.6766 -2.1468 31 1 -1.7064 3.8136 0.8731 32 1 -0.4827 1.6857 1.0464 33 1 3.8911 -0.3459 -0.0101 34 1 5.1198 -2.4786 -0.0027 35 1 5.2201 -6.6161 -0.0052 36 1 0.8889 -5.3091 0.8864 37 1 0.8885 -5.3081 -0.8935 38 1 0.1772 -2.4903 -0.0009 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300020013425.mol2 39 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 21:07:13 Heat of formation + Delta-G solvation = 131.998822 kcal Electronic energy + Delta-G solvation = -28241.387381 eV Core-core repulsion = 23706.700699 eV Total energy + Delta-G solvation = -4534.686681 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.115 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -43.51867 -42.14402 -41.09142 -40.21499 -38.38191 -36.35625 -35.62954 -33.22224 -33.05371 -33.01005 -32.77676 -32.36914 -31.98339 -29.72037 -28.00841 -26.82892 -25.29367 -24.09522 -23.38522 -23.12247 -22.98088 -21.98019 -21.12289 -19.55970 -19.17391 -18.39784 -17.30680 -16.88686 -16.74438 -16.60835 -16.50513 -16.30556 -16.21655 -15.95779 -15.83225 -15.74275 -15.22058 -15.13659 -14.95158 -14.53019 -14.47233 -14.34163 -14.02014 -13.82250 -13.77221 -13.40103 -12.90104 -12.72522 -12.17998 -11.92633 -11.66148 -11.39894 -11.37595 -11.09973 -10.94671 -10.88769 -10.86965 -10.82115 -10.22844 -10.22249 -10.08321 -9.97849 -8.76292 -6.97973 -3.07962 -1.12253 -0.47913 0.30979 0.36811 1.24288 1.52970 1.67909 2.01485 2.13884 2.71037 2.74051 2.78628 2.83133 3.11286 3.21405 3.44123 3.54918 3.85889 3.90755 3.97829 3.98480 4.09558 4.22815 4.31958 4.34386 4.42382 4.42779 4.45525 4.56244 4.57159 4.67413 4.84461 4.87135 5.05686 5.12244 5.26986 5.33839 5.35979 5.40326 5.47581 5.68508 5.85433 6.11367 6.24825 6.26474 6.46792 6.92239 8.85682 Molecular weight = 339.12amu Principal moments of inertia in cm(-1) A = 0.041654 B = 0.001693 C = 0.001650 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 672.043320 B =16537.893774 C =16961.435366 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.540 6.540 2 C 0.562 3.438 3 N -0.638 5.638 4 C 0.095 3.905 5 C -0.077 4.077 6 C -0.195 4.195 7 C 0.103 3.897 8 O -0.340 6.340 9 C 0.191 3.809 10 C 0.049 3.951 11 N -0.388 5.388 12 N -0.211 5.211 13 N -0.211 5.211 14 N -0.387 5.387 15 C -0.157 4.157 16 C -0.081 4.081 17 C -0.103 4.103 18 C -0.012 4.012 19 C -0.102 4.102 20 C 0.289 3.711 21 O -0.660 6.660 22 O -0.516 6.516 23 C 0.075 3.925 24 C -0.076 4.076 25 C -0.023 4.023 26 H 0.433 0.567 27 H 0.176 0.824 28 H 0.149 0.851 29 H 0.097 0.903 30 H 0.095 0.905 31 H 0.120 0.880 32 H 0.143 0.857 33 H 0.223 0.777 34 H 0.208 0.792 35 H 0.351 0.649 36 H 0.087 0.913 37 H 0.087 0.913 38 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.194 -26.916 2.594 32.592 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 -0.417 6.417 2 C 0.350 3.650 3 N -0.286 5.286 4 C 0.002 3.998 5 C -0.097 4.097 6 C -0.214 4.214 7 C 0.058 3.942 8 O -0.253 6.253 9 C 0.113 3.887 10 C -0.234 4.234 11 N -0.254 5.254 12 N -0.203 5.203 13 N -0.203 5.203 14 N -0.253 5.253 15 C -0.177 4.177 16 C -0.101 4.101 17 C -0.106 4.106 18 C -0.029 4.029 19 C -0.119 4.119 20 C 0.278 3.722 21 O -0.493 6.493 22 O -0.461 6.461 23 C -0.006 4.006 24 C -0.077 4.077 25 C -0.041 4.041 26 H 0.275 0.725 27 H 0.194 0.806 28 H 0.166 0.834 29 H 0.115 0.885 30 H 0.113 0.887 31 H 0.138 0.862 32 H 0.160 0.840 33 H 0.239 0.761 34 H 0.225 0.775 35 H 0.187 0.813 36 H 0.104 0.896 37 H 0.105 0.895 38 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges 16.632 -25.447 2.660 30.516 hybrid contribution 0.695 -1.809 0.020 1.938 sum 17.326 -27.256 2.680 32.408 Atomic orbital electron populations 1.90878 1.14815 1.87192 1.48862 1.18185 0.86872 0.83650 0.76312 1.42968 1.11631 1.02454 1.71554 1.17475 0.94189 0.86809 1.01349 1.21008 1.01581 0.90480 0.96633 1.21374 0.94373 1.01024 1.04662 1.19478 0.92489 0.85335 0.96948 1.86135 1.47242 1.20788 1.71164 1.20349 0.91832 0.79647 0.96870 1.25751 1.03016 1.00268 0.94315 1.74588 1.11107 1.11038 1.28668 1.77933 1.24537 1.07227 1.10637 1.77930 1.07338 1.24303 1.10722 1.74582 1.19468 1.03664 1.27541 1.20440 1.01899 0.91965 1.03360 1.21043 0.94798 0.95997 0.98284 1.20040 0.94520 0.92606 1.03468 1.21840 0.90978 0.96072 0.94056 1.22035 1.06491 0.83829 0.99508 1.30507 0.80513 0.53233 1.07940 1.93395 1.30887 1.25022 1.99990 1.95007 1.21938 1.31754 1.97391 1.20928 0.92207 0.84676 1.02805 1.22590 0.86472 0.97579 1.01052 1.21121 1.02741 0.86262 0.93976 0.72546 0.80630 0.83353 0.88468 0.88739 0.86152 0.83972 0.76098 0.77534 0.81286 0.89594 0.89515 0.79656 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.54 -9.61 13.77 -3.84 -0.05 -9.66 16 2 C 0.56 4.66 7.62 86.85 0.66 5.32 16 3 N -0.64 -3.18 5.28 -305.81 -1.62 -4.80 16 4 C 0.10 1.36 6.30 38.14 0.24 1.60 16 5 C -0.08 -1.01 9.96 22.39 0.22 -0.79 16 6 C -0.20 -4.15 9.03 22.35 0.20 -3.95 16 7 C 0.10 3.11 6.69 22.50 0.15 3.26 16 8 O -0.34 -13.65 10.12 -93.18 -0.94 -14.60 16 9 C 0.19 7.52 5.36 71.24 0.38 7.90 16 10 C 0.05 2.66 7.99 138.59 1.11 3.77 16 11 N -0.39 -23.30 12.43 -51.29 -0.64 -23.93 16 12 N -0.21 -13.42 13.47 37.02 0.50 -12.92 16 13 N -0.21 -13.36 13.47 37.02 0.50 -12.86 16 14 N -0.39 -23.10 12.43 -51.29 -0.64 -23.74 16 15 C -0.16 -4.36 9.98 22.35 0.22 -4.14 16 16 C -0.08 -1.74 8.69 22.38 0.19 -1.54 16 17 C -0.10 -0.21 5.88 -20.04 -0.12 -0.33 16 18 C -0.01 0.06 9.53 22.52 0.21 0.27 16 19 C -0.10 0.02 10.08 22.41 0.23 0.25 16 20 C 0.29 3.01 10.27 22.77 0.23 3.25 16 21 O -0.66 -18.81 18.54 -128.57 -2.38 -21.19 16 22 O -0.52 -14.20 15.05 -128.57 -1.94 -16.14 16 23 C 0.08 1.15 7.74 71.19 0.55 1.70 16 24 C -0.08 -0.68 6.30 -19.71 -0.12 -0.80 16 25 C -0.02 -0.11 9.58 22.50 0.22 0.11 16 26 H 0.43 -2.26 6.86 -92.71 -0.64 -2.90 16 27 H 0.18 0.64 8.06 -2.91 -0.02 0.61 16 28 H 0.15 2.74 6.29 -2.91 -0.02 2.72 16 29 H 0.10 3.25 7.66 -2.39 -0.02 3.23 16 30 H 0.09 3.21 7.66 -2.38 -0.02 3.19 16 31 H 0.12 3.51 8.06 -2.91 -0.02 3.48 16 32 H 0.14 3.02 6.22 -2.91 -0.02 3.01 16 33 H 0.22 -3.27 6.40 -2.91 -0.02 -3.29 16 34 H 0.21 -0.95 8.06 -2.91 -0.02 -0.97 16 35 H 0.35 8.70 9.30 -74.06 -0.69 8.01 16 36 H 0.09 1.07 8.14 -2.38 -0.02 1.05 16 37 H 0.09 1.09 8.14 -2.39 -0.02 1.07 16 38 H 0.19 0.79 7.64 -2.91 -0.02 0.77 16 Total: -1.00 -99.80 344.03 -4.17 -103.97 By element: Atomic # 1 Polarization: 21.54 SS G_CDS: -1.55 Total: 19.99 kcal Atomic # 6 Polarization: 11.29 SS G_CDS: 4.58 Total: 15.88 kcal Atomic # 7 Polarization: -76.36 SS G_CDS: -1.89 Total: -78.25 kcal Atomic # 8 Polarization: -56.27 SS G_CDS: -5.31 Total: -61.59 kcal Total: -99.80 -4.17 -103.97 kcal The number of atoms in the molecule is 38 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. REAL300020013425.mol2 39 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 235.968 kcal (2) G-P(sol) polarization free energy of solvation -99.797 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 136.171 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.172 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.969 kcal (6) G-S(sol) free energy of system = (1) + (5) 131.999 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds