Wall clock time and date at job start Mon Jan 13 2020 21:47:38 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 1.22216 * 1 3 3 O 1.22219 * 120.00005 * 2 1 4 4 C 1.48158 * 119.99931 * 179.97438 * 2 1 3 5 5 C 1.39320 * 119.57657 * 0.02562 * 4 2 1 6 6 C 1.38551 * 119.18064 * 179.97438 * 5 4 2 7 7 C 1.39783 * 118.35465 * 359.97438 * 6 5 4 8 8 C 1.48023 * 120.45451 * 179.97438 * 7 6 5 9 9 O 1.21531 * 120.00519 * 359.97438 * 8 7 6 10 10 N 1.34786 * 119.99965 * 180.02562 * 8 7 6 11 11 C 1.39566 * 119.99854 * 184.55219 * 10 8 7 12 12 C 1.37873 * 119.65343 * 144.78341 * 11 10 8 13 13 C 1.40278 * 119.56571 * 179.97438 * 12 11 10 14 14 C 1.40774 * 120.96107 * 180.02562 * 13 12 11 15 15 C 1.35729 * 119.99117 * 179.97438 * 14 13 12 16 16 C 1.40469 * 120.84232 * 359.97438 * 15 14 13 17 Xx 1.56999 * 119.71849 * 180.02562 * 16 15 14 18 17 O 1.42008 * 119.99760 * 359.97438 * 17 16 15 19 18 O 1.41994 * 120.00196 * 180.02562 * 17 16 15 20 19 C 1.38434 * 120.56285 * 359.78931 * 16 15 14 21 20 C 1.40172 * 119.50356 * 0.41997 * 20 16 15 22 21 C 1.40768 * 120.99247 * 179.86073 * 21 20 16 23 22 C 1.35846 * 119.91194 * 179.78288 * 22 21 20 24 23 C 1.39832 * 119.08557 * 0.25292 * 7 6 5 25 24 N 1.31330 * 120.73201 * 359.45188 * 24 7 6 26 25 H 1.08002 * 120.40844 * 0.02562 * 5 4 2 27 26 H 1.08000 * 120.81717 * 179.97438 * 6 5 4 28 27 H 0.96998 * 119.99677 * 4.55054 * 10 8 7 29 28 H 1.08004 * 120.21713 * 359.97438 * 12 11 10 30 29 H 1.08003 * 120.00487 * 359.94676 * 14 13 12 31 30 H 1.07997 * 119.57675 * 180.02562 * 15 14 13 32 31 H 0.96703 * 113.99835 * 179.97438 * 18 17 16 33 32 H 0.96701 * 113.99940 * 179.97438 * 19 17 16 34 33 H 1.08003 * 120.24993 * 180.02562 * 20 16 15 35 34 H 1.08002 * 120.04069 * 359.72110 * 22 21 20 36 35 H 1.07999 * 119.55938 * 179.97438 * 23 22 21 37 36 H 1.08009 * 119.63225 * 179.72200 * 24 7 6 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 1.2222 0.0000 0.0000 3 8 1.8333 1.0585 0.0000 4 6 1.9629 -1.2831 0.0006 5 6 1.2574 -2.4844 0.0006 6 6 1.9584 -3.6795 0.0006 7 6 3.3554 -3.6298 0.0000 8 6 4.1506 -4.8782 0.0006 9 8 3.5894 -5.9562 0.0020 10 7 5.4972 -4.8196 0.0006 11 6 6.2468 -5.9930 -0.0949 12 6 7.4365 -5.9876 -0.7917 13 6 8.1887 -7.1679 -0.8860 14 6 9.4076 -7.1956 -1.5896 15 6 10.1198 -8.3484 -1.6679 16 6 9.6574 -9.5237 -1.0531 17 8 11.7290 -10.8435 -1.8762 18 8 10.0407 -12.0340 -0.5413 19 6 8.4650 -9.5280 -0.3498 20 6 7.7120 -8.3491 -0.2606 21 6 6.4937 -8.3188 0.4441 22 6 5.7838 -7.1631 0.5203 23 6 3.9912 -2.3844 0.0049 24 7 3.2910 -1.2733 -0.0009 25 1 0.1774 -2.4842 -0.0003 26 1 1.4384 -4.6261 0.0010 27 1 5.9452 -3.9618 0.0668 28 1 7.7870 -5.0807 -1.2618 29 1 9.7759 -6.2997 -2.0674 30 1 11.0543 -8.3619 -2.2090 31 1 12.1776 -11.7001 -1.8864 32 1 10.6278 -12.7929 -0.6619 33 1 8.1145 -10.4345 0.1212 34 1 6.1235 -9.2135 0.9226 35 1 4.8497 -7.1464 1.0620 36 1 5.0702 -2.3356 0.0091 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850686.mol2 37 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 21:47:38 Heat of formation + Delta-G solvation = -2.701291 kcal Electronic energy + Delta-G solvation = -26467.122347 eV Core-core repulsion = 22115.265410 eV Total energy + Delta-G solvation = -4351.856938 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.098 amu Computer time = 1.83 seconds Orbital eigenvalues (eV) -42.34199 -41.58129 -40.61720 -39.13210 -37.96113 -35.73566 -35.16472 -34.04439 -33.56840 -33.15090 -32.59751 -32.57739 -31.23844 -29.79945 -26.56681 -24.88611 -24.60473 -24.03138 -23.41599 -22.24608 -21.09188 -19.55935 -19.22603 -18.07136 -17.78812 -17.63155 -17.16629 -16.62334 -16.49034 -16.16654 -15.94516 -15.79698 -15.70349 -15.54150 -15.26517 -15.16569 -15.12381 -14.72495 -14.57034 -14.28017 -14.22455 -13.98806 -13.71344 -13.45152 -13.12701 -12.34558 -11.76397 -11.41277 -11.33967 -11.22004 -11.18744 -11.07383 -10.75915 -10.53943 -10.41523 -10.27655 -10.20817 -9.84868 -9.79516 -9.10675 -6.59273 -2.85793 -1.13448 -0.73696 -0.60009 0.20330 0.53800 1.25218 1.55743 1.71887 2.48642 2.65421 2.86931 3.09780 3.11665 3.28879 3.42202 3.43525 3.45138 3.62499 3.67358 3.71855 3.86921 3.96491 4.04423 4.21943 4.24578 4.33825 4.47071 4.57340 4.65049 4.74777 4.81207 4.86316 4.95163 4.98172 5.09831 5.16807 5.20389 5.45759 5.63210 6.12859 6.40439 6.58595 6.78993 6.85570 7.69531 8.12250 Molecular weight = 324.10amu Principal moments of inertia in cm(-1) A = 0.037216 B = 0.002136 C = 0.002039 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 752.180231 B =13106.517174 C =13729.712503 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.710 6.710 2 C 0.510 3.490 3 O -0.701 6.701 4 C 0.070 3.930 5 C -0.144 4.144 6 C -0.012 4.012 7 C -0.191 4.191 8 C 0.587 3.413 9 O -0.533 6.533 10 N -0.654 5.654 11 C 0.169 3.831 12 C -0.113 4.113 13 C -0.034 4.034 14 C -0.011 4.011 15 C -0.122 4.122 16 C 0.320 3.680 17 O -0.736 6.736 18 O -0.754 6.754 19 C -0.076 4.076 20 C -0.034 4.034 21 C -0.073 4.073 22 C -0.109 4.109 23 C 0.134 3.866 24 N -0.480 5.480 25 H 0.143 0.857 26 H 0.172 0.828 27 H 0.433 0.567 28 H 0.188 0.812 29 H 0.224 0.776 30 H 0.181 0.819 31 H 0.333 0.667 32 H 0.332 0.668 33 H 0.178 0.822 34 H 0.161 0.839 35 H 0.142 0.858 36 H 0.208 0.792 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.491 -18.067 -1.080 25.875 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 -0.627 6.627 2 C 0.346 3.654 3 O -0.616 6.616 4 C -0.066 4.066 5 C -0.164 4.164 6 C -0.038 4.038 7 C -0.197 4.197 8 C 0.375 3.625 9 O -0.410 6.410 10 N -0.300 5.300 11 C 0.074 3.926 12 C -0.133 4.133 13 C -0.035 4.035 14 C -0.028 4.028 15 C -0.139 4.139 16 C 0.314 3.686 17 O -0.568 6.568 18 O -0.585 6.585 19 C -0.093 4.093 20 C -0.034 4.034 21 C -0.091 4.091 22 C -0.128 4.128 23 C -0.028 4.028 24 N -0.191 5.191 25 H 0.161 0.839 26 H 0.190 0.810 27 H 0.275 0.725 28 H 0.206 0.794 29 H 0.241 0.759 30 H 0.198 0.802 31 H 0.168 0.832 32 H 0.166 0.834 33 H 0.195 0.805 34 H 0.178 0.822 35 H 0.160 0.840 36 H 0.224 0.776 Dipole moment (debyes) X Y Z Total from point charges 17.365 -16.244 -0.975 23.798 hybrid contribution 0.686 -2.686 0.050 2.773 sum 18.051 -18.929 -0.924 26.173 Atomic orbital electron populations 1.90696 1.18209 1.90669 1.63090 1.17241 0.85521 0.86079 0.76511 1.90685 1.74281 1.35506 1.61154 1.23604 0.90976 0.98169 0.93838 1.22309 1.02581 0.91711 0.99841 1.21902 0.93071 0.98590 0.90274 1.20979 0.94961 0.94449 1.09268 1.17882 0.82011 0.87702 0.74866 1.90776 1.71411 1.30019 1.48778 1.43200 1.05094 1.09913 1.71794 1.17981 0.92303 0.86679 0.95635 1.21234 0.93966 0.99075 0.99036 1.18286 0.95447 0.92843 0.96909 1.21550 0.90310 0.95063 0.95842 1.21389 1.05207 0.85052 1.02242 1.28650 0.81299 0.51628 1.07028 1.93444 1.51725 1.29411 1.82173 1.93443 1.47972 1.34855 1.82275 1.21855 0.89431 1.00575 0.97458 1.17678 0.95334 0.88602 1.01814 1.21057 0.91432 0.99510 0.97104 1.21234 1.00895 0.91968 0.98702 1.23802 1.01884 0.85559 0.91549 1.67755 1.07670 1.32347 1.11314 0.83905 0.81029 0.72521 0.79448 0.75912 0.80216 0.83196 0.83393 0.80513 0.82164 0.84034 0.77572 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 -0.71 -49.16 17.21 18.06 0.31 -48.85 16 2 C 0.51 33.27 8.05 70.46 0.57 33.84 16 3 O -0.70 -50.26 17.78 18.05 0.32 -49.94 16 4 C 0.07 3.45 6.75 41.89 0.28 3.73 16 5 C -0.14 -5.68 9.62 22.61 0.22 -5.46 16 6 C -0.01 -0.35 9.71 22.72 0.22 -0.13 16 7 C -0.19 -4.60 5.90 -19.92 -0.12 -4.72 16 8 C 0.59 10.63 7.62 86.84 0.66 11.29 16 9 O -0.53 -12.19 13.81 -3.81 -0.05 -12.24 16 10 N -0.65 -6.15 5.26 -306.01 -1.61 -7.76 16 11 C 0.17 1.41 6.28 38.27 0.24 1.65 16 12 C -0.11 -0.26 9.69 22.68 0.22 -0.04 16 13 C -0.03 -0.13 5.74 -21.26 -0.12 -0.26 16 14 C -0.01 0.00 9.73 22.31 0.22 0.21 16 15 C -0.12 -0.96 9.65 22.23 0.21 -0.74 16 16 C 0.32 5.25 9.78 22.86 0.22 5.47 16 17 O -0.74 -24.23 17.20 -127.47 -2.19 -26.42 16 18 O -0.75 -25.84 17.19 -127.47 -2.19 -28.03 16 19 C -0.08 -0.91 9.49 22.79 0.22 -0.69 16 20 C -0.03 -0.27 5.74 -21.28 -0.12 -0.39 16 21 C -0.07 -0.60 9.74 22.33 0.22 -0.39 16 22 C -0.11 -1.20 8.59 22.16 0.19 -1.01 16 23 C 0.13 3.52 10.71 85.15 0.91 4.43 16 24 N -0.48 -20.22 10.06 -183.97 -1.85 -22.07 16 25 H 0.14 5.73 7.62 -2.91 -0.02 5.71 16 26 H 0.17 3.97 7.73 -2.91 -0.02 3.95 16 27 H 0.43 1.33 6.89 -92.71 -0.64 0.70 16 28 H 0.19 -0.96 8.06 -2.91 -0.02 -0.98 16 29 H 0.22 -2.00 8.06 -2.91 -0.02 -2.02 16 30 H 0.18 1.43 7.73 -2.91 -0.02 1.40 16 31 H 0.33 9.62 8.90 -74.06 -0.66 8.97 16 32 H 0.33 9.96 8.90 -74.06 -0.66 9.30 16 33 H 0.18 2.27 7.73 -2.91 -0.02 2.25 16 34 H 0.16 0.81 8.06 -2.91 -0.02 0.79 16 35 H 0.14 2.05 6.18 -2.91 -0.02 2.03 16 36 H 0.21 2.74 6.43 -2.91 -0.02 2.72 16 Total: -1.00 -108.53 333.58 -5.18 -113.71 By element: Atomic # 1 Polarization: 36.96 SS G_CDS: -2.15 Total: 34.80 kcal Atomic # 6 Polarization: 42.56 SS G_CDS: 4.24 Total: 46.80 kcal Atomic # 7 Polarization: -26.37 SS G_CDS: -3.46 Total: -29.83 kcal Atomic # 8 Polarization: -161.68 SS G_CDS: -3.81 Total: -165.48 kcal Total: -108.53 -5.18 -113.71 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. REAL300009850686.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 111.011 kcal (2) G-P(sol) polarization free energy of solvation -108.531 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 2.479 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.181 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.712 kcal (6) G-S(sol) free energy of system = (1) + (5) -2.701 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.83 seconds