Wall clock time and date at job start Mon Jan 13 2020 18:56:53 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21283 * 1 3 3 C 1.50702 * 119.99809 * 2 1 4 4 C 1.52992 * 109.47063 * 359.97438 * 3 2 1 5 5 O 1.42663 * 109.46749 * 65.13157 * 4 3 2 6 Xx 1.42107 * 108.79678 * 119.96322 * 5 4 3 7 6 O 1.42003 * 126.47925 * 180.02562 * 6 5 4 8 7 C 1.57023 * 107.04181 * 359.97438 * 6 5 4 9 8 C 1.39050 * 132.97782 * 180.02562 * 8 6 5 10 9 C 1.38106 * 119.71231 * 180.02562 * 9 8 6 11 10 C 1.38353 * 120.05533 * 0.02562 * 10 9 8 12 11 C 1.38408 * 120.38326 * 359.95502 * 11 10 9 13 12 C 1.37934 * 120.07448 * 0.05073 * 12 11 10 14 13 N 1.34780 * 120.00095 * 179.97438 * 2 1 3 15 14 C 1.46920 * 120.62991 * 174.56122 * 14 2 1 16 15 C 1.53628 * 108.54451 * 126.37249 * 15 14 2 17 16 C 1.53048 * 109.23787 * 54.85523 * 16 15 14 18 17 C 1.53044 * 109.53816 * 298.51463 * 17 16 15 19 18 C 1.46928 * 120.63079 * 354.84886 * 14 2 1 20 19 C 1.53004 * 109.58436 * 353.37069 * 19 14 2 21 20 C 1.50697 * 109.47272 * 83.52214 * 20 19 14 22 21 N 1.32103 * 126.53411 * 262.33332 * 21 20 19 23 22 N 1.28945 * 107.64409 * 179.87124 * 22 21 20 24 23 N 1.28791 * 108.88774 * 0.40049 * 23 22 21 25 24 N 1.28938 * 108.89383 * 359.74837 * 24 23 22 26 25 H 1.09003 * 109.46809 * 239.99810 * 3 2 1 27 26 H 1.09002 * 109.47160 * 119.99815 * 3 2 1 28 27 H 1.09000 * 109.50141 * 305.07705 * 4 3 2 29 28 H 0.96705 * 113.99769 * 359.97438 * 7 6 5 30 29 H 1.08005 * 120.14523 * 359.72251 * 9 8 6 31 30 H 1.07997 * 119.97586 * 180.02562 * 10 9 8 32 31 H 1.08006 * 119.80623 * 179.97438 * 11 10 9 33 32 H 1.07993 * 119.96370 * 180.02562 * 12 11 10 34 33 H 1.08998 * 109.59166 * 246.20373 * 15 14 2 35 34 H 1.09003 * 109.59005 * 6.63675 * 15 14 2 36 35 H 1.09000 * 109.63045 * 294.87141 * 16 15 14 37 36 H 1.08992 * 109.43660 * 174.72546 * 16 15 14 38 37 H 1.09000 * 109.45609 * 178.49240 * 17 16 15 39 38 H 1.08996 * 109.44500 * 58.52658 * 17 16 15 40 39 H 1.09002 * 109.49530 * 301.41056 * 18 17 16 41 40 H 1.08997 * 109.52002 * 181.33107 * 18 17 16 42 41 H 1.08999 * 109.58473 * 113.79374 * 19 14 2 43 42 H 1.08998 * 109.46381 * 203.52166 * 20 19 14 44 43 H 1.08997 * 109.47126 * 323.51730 * 20 19 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2327 2.4620 1.2194 6 8 -0.0933 4.0785 3.1471 7 6 1.4358 4.5356 1.0056 8 6 2.0013 5.7974 1.1524 9 6 2.8448 6.2874 0.1748 10 6 3.1243 5.5248 -0.9452 11 6 2.5635 4.2682 -1.0943 12 6 1.7195 3.7685 -0.1245 13 7 1.8868 -1.1672 0.0005 14 6 3.3509 -1.1862 -0.1193 15 6 3.9264 -1.9992 1.0504 16 6 3.2793 -3.3860 1.0672 17 6 1.7699 -3.2441 1.2761 18 6 1.1706 -2.4451 0.1146 19 6 -0.3117 -2.1798 0.3854 20 6 -1.0215 -1.9184 -0.9180 21 7 -1.3123 -0.7366 -1.4318 22 7 -1.9159 -0.9361 -2.5538 23 7 -2.0184 -2.2044 -2.7523 24 7 -1.4767 -2.8272 -1.7618 25 1 2.5930 1.3628 -0.8900 26 1 2.5929 1.3629 0.8900 27 1 0.2871 2.3606 -0.8417 28 1 -0.6755 3.4155 3.5431 29 1 1.7780 6.3937 2.0248 30 1 3.2867 7.2667 0.2846 31 1 3.7842 5.9121 -1.7075 32 1 2.7866 3.6786 -1.9711 33 1 3.6343 -1.6497 -1.0642 34 1 3.7341 -0.1665 -0.0807 35 1 3.7160 -1.4882 1.9900 36 1 5.0041 -2.1021 0.9250 37 1 3.7046 -3.9753 1.8796 38 1 3.4690 -3.8865 0.1177 39 1 1.5799 -2.7215 2.2136 40 1 1.3125 -4.2329 1.3116 41 1 1.2798 -3.0091 -0.8117 42 1 -0.7535 -3.0496 0.8716 43 1 -0.4126 -1.3103 1.0348 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300020216280.mol2 44 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 18:56:53 Heat of formation + Delta-G solvation = 214.703824 kcal Electronic energy + Delta-G solvation = -31230.184108 eV Core-core repulsion = 26935.831542 eV Total energy + Delta-G solvation = -4294.352567 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 2.99 seconds Orbital eigenvalues (eV) -40.70082 -40.16626 -39.65785 -37.07892 -35.54912 -33.09462 -32.40217 -31.82465 -31.67625 -30.81705 -30.05598 -29.45885 -29.35838 -26.26910 -24.67057 -24.10334 -22.75780 -22.05475 -21.18716 -20.27648 -20.22460 -18.98587 -18.29879 -17.22429 -16.25789 -16.11637 -15.67801 -15.20905 -14.95243 -14.68302 -14.40972 -14.27150 -14.19074 -13.91951 -13.60355 -13.55729 -13.41143 -13.20591 -12.94834 -12.74861 -12.54395 -12.28404 -11.92421 -11.81358 -11.51042 -11.37873 -11.17507 -10.85335 -10.58407 -10.48970 -10.30451 -10.21302 -9.98440 -9.77165 -9.48150 -9.27708 -8.58930 -8.52800 -8.19404 -7.88450 -7.82172 -7.55121 -7.11601 -5.40545 -1.85917 0.43233 0.48349 2.87674 3.45262 3.49824 3.90011 4.02319 4.26190 4.46109 4.47835 4.70008 4.81986 4.86129 4.95751 4.99389 5.03410 5.09939 5.14783 5.24270 5.29836 5.35183 5.46008 5.48165 5.52233 5.60498 5.63363 5.71623 5.77939 5.90501 5.90854 5.95399 6.01764 6.06548 6.14990 6.17911 6.34555 6.39227 6.47046 6.49854 6.66429 6.98835 7.25811 7.59675 8.06747 8.09411 8.47566 8.62740 8.98850 9.33344 11.87406 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.011627 B = 0.004472 C = 0.003859 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2407.554936 B = 6259.055957 C = 7253.534083 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.423 6.423 2 C 0.477 3.523 3 C -0.151 4.151 4 C 0.123 3.877 5 O -0.331 6.331 6 O -0.611 6.611 7 C 0.226 3.774 8 C -0.125 4.125 9 C -0.087 4.087 10 C -0.108 4.108 11 C -0.094 4.094 12 C -0.069 4.069 13 N -0.618 5.618 14 C 0.112 3.888 15 C -0.133 4.133 16 C -0.117 4.117 17 C -0.130 4.130 18 C 0.164 3.836 19 C -0.009 4.009 20 C 0.071 3.929 21 N -0.335 5.335 22 N -0.224 5.224 23 N -0.215 5.215 24 N -0.407 5.407 25 H 0.086 0.914 26 H 0.089 0.911 27 H 0.121 0.879 28 H 0.346 0.654 29 H 0.160 0.840 30 H 0.156 0.844 31 H 0.148 0.852 32 H 0.158 0.842 33 H 0.060 0.940 34 H 0.077 0.923 35 H 0.066 0.934 36 H 0.068 0.932 37 H 0.061 0.939 38 H 0.062 0.938 39 H 0.065 0.935 40 H 0.073 0.927 41 H 0.064 0.936 42 H 0.051 0.949 43 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.201 12.877 6.349 25.605 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 -0.290 6.290 2 C 0.262 3.738 3 C -0.192 4.192 4 C 0.059 3.941 5 O -0.270 6.270 6 O -0.442 6.442 7 C 0.209 3.791 8 C -0.143 4.143 9 C -0.105 4.105 10 C -0.126 4.126 11 C -0.112 4.112 12 C -0.070 4.070 13 N -0.356 5.356 14 C -0.012 4.012 15 C -0.172 4.172 16 C -0.155 4.155 17 C -0.168 4.168 18 C 0.060 3.940 19 C -0.049 4.049 20 C -0.211 4.211 21 N -0.199 5.199 22 N -0.216 5.216 23 N -0.206 5.206 24 N -0.272 5.272 25 H 0.105 0.895 26 H 0.108 0.892 27 H 0.137 0.863 28 H 0.181 0.819 29 H 0.178 0.822 30 H 0.174 0.826 31 H 0.166 0.834 32 H 0.176 0.824 33 H 0.078 0.922 34 H 0.096 0.904 35 H 0.084 0.916 36 H 0.086 0.914 37 H 0.079 0.921 38 H 0.081 0.919 39 H 0.084 0.916 40 H 0.091 0.909 41 H 0.082 0.918 42 H 0.069 0.931 43 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges 20.204 13.517 5.300 24.880 hybrid contribution -0.028 -0.862 1.221 1.495 sum 20.176 12.655 6.522 24.693 Atomic orbital electron populations 1.91178 1.11396 1.85410 1.41034 1.20352 0.89101 0.84368 0.79978 1.22253 0.99209 0.94348 1.03361 1.20282 0.92834 0.87049 0.93913 1.94985 1.58556 1.44942 1.28528 1.93483 1.70369 1.38290 1.42059 1.31367 0.82113 0.90701 0.74922 1.21618 0.97004 0.93622 1.02046 1.21177 0.97026 1.00657 0.91645 1.21433 0.99473 0.93502 0.98199 1.21145 0.95224 0.96418 0.98412 1.22978 0.97582 0.95684 0.90710 1.47888 1.05857 1.06002 1.75895 1.21657 0.81042 1.00505 0.97955 1.21988 0.99394 0.96651 0.99138 1.21493 0.95742 0.96510 1.01757 1.22004 0.95211 1.00536 0.99051 1.21173 0.92242 0.83368 0.97226 1.19991 0.89982 1.01231 0.93703 1.24875 1.08112 0.88083 1.00052 1.74790 1.15212 1.25626 1.04313 1.77979 1.19332 1.11673 1.12617 1.77843 1.21404 1.01012 1.20314 1.74548 1.17602 1.32166 1.02926 0.89530 0.89246 0.86304 0.81855 0.82211 0.82650 0.83425 0.82421 0.92165 0.90426 0.91563 0.91381 0.92064 0.91945 0.91622 0.90877 0.91769 0.93097 0.87843 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 38. 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 -0.42 -10.68 7.31 -8.79 -0.06 -10.74 16 2 C 0.48 9.53 7.28 -10.98 -0.08 9.45 16 3 C -0.15 -2.26 3.75 -27.89 -0.10 -2.36 16 4 C 0.12 2.03 3.12 -27.98 -0.09 1.94 16 5 O -0.33 -6.90 13.93 -63.50 -0.88 -7.78 16 6 O -0.61 -11.96 18.54 -56.57 -1.05 -13.01 16 7 C 0.23 2.85 10.28 -38.81 -0.40 2.45 16 8 C -0.13 -1.03 10.09 -39.33 -0.40 -1.42 16 9 C -0.09 -0.43 10.04 -39.59 -0.40 -0.83 16 10 C -0.11 -0.54 10.04 -39.48 -0.40 -0.93 16 11 C -0.09 -0.70 10.04 -39.63 -0.40 -1.10 16 12 C -0.07 -0.80 5.56 -104.35 -0.58 -1.38 16 13 N -0.62 -10.97 2.97 -164.96 -0.49 -11.46 16 14 C 0.11 1.42 6.38 -3.49 -0.02 1.40 16 15 C -0.13 -1.43 6.10 -26.38 -0.16 -1.59 16 16 C -0.12 -1.39 5.88 -26.68 -0.16 -1.55 16 17 C -0.13 -1.93 5.25 -26.61 -0.14 -2.07 16 18 C 0.16 3.21 2.91 -67.60 -0.20 3.01 16 19 C -0.01 -0.21 4.94 -27.88 -0.14 -0.35 16 20 C 0.07 2.15 6.88 -156.72 -1.08 1.07 16 21 N -0.33 -10.89 9.15 32.43 0.30 -10.59 16 22 N -0.22 -7.68 13.47 60.35 0.81 -6.87 16 23 N -0.21 -7.37 13.47 60.35 0.81 -6.56 16 24 N -0.41 -13.29 12.43 32.43 0.40 -12.89 16 25 H 0.09 1.03 7.72 -51.93 -0.40 0.63 16 26 H 0.09 1.19 7.91 -51.93 -0.41 0.77 16 27 H 0.12 2.29 7.95 -51.93 -0.41 1.88 16 28 H 0.35 6.08 9.30 45.56 0.42 6.51 16 29 H 0.16 1.11 8.06 -52.48 -0.42 0.68 16 30 H 0.16 0.26 8.06 -52.49 -0.42 -0.17 16 31 H 0.15 0.29 8.06 -52.48 -0.42 -0.14 16 32 H 0.16 0.89 8.06 -52.49 -0.42 0.47 16 33 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 34 H 0.08 0.80 5.93 -51.93 -0.31 0.50 16 35 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 36 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 37 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 38 H 0.06 0.75 8.14 -51.93 -0.42 0.32 16 39 H 0.07 0.97 8.14 -51.93 -0.42 0.55 16 40 H 0.07 1.05 8.14 -51.93 -0.42 0.62 16 41 H 0.06 1.41 7.94 -51.93 -0.41 1.00 16 42 H 0.05 1.16 7.95 -51.93 -0.41 0.75 16 43 H 0.10 2.61 5.49 -53.47 -0.29 2.31 16 LS Contribution 349.22 15.07 5.26 5.26 Total: -1.00 -44.71 349.22 -6.51 -51.22 By element: Atomic # 1 Polarization: 24.57 SS G_CDS: -6.88 Total: 17.69 kcal Atomic # 6 Polarization: 10.46 SS G_CDS: -4.73 Total: 5.73 kcal Atomic # 7 Polarization: -50.20 SS G_CDS: 1.84 Total: -48.36 kcal Atomic # 8 Polarization: -29.54 SS G_CDS: -2.00 Total: -31.54 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -44.71 -6.51 -51.22 kcal The number of atoms in the molecule is 43 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. REAL300020216280.mol2 44 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 265.925 kcal (2) G-P(sol) polarization free energy of solvation -44.711 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 221.213 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.509 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.221 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.704 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.99 seconds