Wall clock time and date at job start Fri Jan 17 2020 01:19:41 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= 0 * 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 1.21922 * 1 3 3 O 1.21925 * 119.99788 * 2 1 4 4 C 1.50700 * 120.00046 * 179.97438 * 2 1 3 5 5 C 1.52978 * 109.43250 * 140.00384 * 4 2 1 6 6 C 1.53135 * 109.43003 * 181.76554 * 5 4 2 7 7 C 1.52728 * 109.23552 * 302.16444 * 6 5 4 8 8 C 1.53384 * 113.55719 * 187.47968 * 7 6 5 9 9 C 1.53852 * 86.98072 * 89.35790 * 8 7 6 10 10 N 1.46899 * 113.60412 * 139.72562 * 9 8 7 11 11 H 1.00893 * 109.47565 * 54.99502 * 10 9 8 12 12 H 1.00902 * 109.47234 * 294.99772 * 10 9 8 13 13 C 1.46899 * 109.46948 * 175.00344 * 10 9 8 14 14 C 1.50708 * 109.46882 * 179.97438 * 13 10 9 15 15 C 1.37957 * 120.05821 * 260.01483 * 14 13 10 16 16 C 1.38385 * 120.11929 * 179.97438 * 15 14 13 17 17 C 1.38351 * 120.24788 * 359.70687 * 16 15 14 18 18 C 1.37999 * 120.11891 * 0.55373 * 17 16 15 19 19 C 1.39371 * 119.87493 * 359.46785 * 18 17 16 20 Xx 1.57001 * 120.12280 * 180.23641 * 19 18 17 21 20 O 1.42002 * 119.99840 * 359.97438 * 20 19 18 22 21 O 1.41994 * 120.00289 * 180.02562 * 20 19 18 23 22 C 1.53425 * 113.49922 * 285.34425 * 7 6 5 24 23 C 1.52725 * 112.93233 * 56.33397 * 7 6 5 25 24 C 1.52963 * 109.43545 * 260.23812 * 4 2 1 26 25 H 1.09006 * 109.43260 * 20.09914 * 4 2 1 27 26 H 1.09001 * 109.47783 * 61.77227 * 5 4 2 28 27 H 1.08999 * 109.47718 * 301.75033 * 5 4 2 29 28 H 1.09003 * 109.50976 * 182.24016 * 6 5 4 30 29 H 1.09001 * 109.55620 * 62.11703 * 6 5 4 31 30 H 1.09001 * 113.62895 * 334.83467 * 8 7 6 32 31 H 1.09004 * 113.63057 * 203.88139 * 8 7 6 33 32 H 1.08999 * 113.60398 * 270.51522 * 9 8 7 34 33 H 1.08997 * 109.47497 * 59.99578 * 13 10 9 35 34 H 1.09002 * 109.46860 * 299.99435 * 13 10 9 36 35 H 1.07993 * 119.93853 * 359.97438 * 15 14 13 37 36 H 1.08002 * 119.87762 * 179.97438 * 16 15 14 38 37 H 1.08004 * 119.94524 * 180.29672 * 17 16 15 39 38 H 1.08002 * 120.06557 * 179.75064 * 18 17 16 40 39 H 0.96697 * 114.00014 * 180.02562 * 21 20 19 41 40 H 0.96702 * 113.99903 * 179.97438 * 22 20 19 42 41 H 1.08997 * 113.63558 * 156.06618 * 23 7 6 43 42 H 1.09001 * 113.63275 * 25.10325 * 23 7 6 44 43 H 1.09000 * 109.51008 * 63.59906 * 24 7 6 45 44 H 1.08996 * 109.51072 * 183.74090 * 24 7 6 46 45 H 1.08996 * 109.47981 * 298.22883 * 25 4 2 47 46 H 1.09009 * 109.47690 * 58.24419 * 25 4 2 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 1.9727 -1.3051 0.0006 5 6 3.1843 -1.1937 -0.9267 6 6 3.9250 -2.5335 -0.9603 7 6 4.3433 -2.9130 0.4588 8 6 5.2507 -4.1480 0.5208 9 6 6.4391 -3.1814 0.3772 10 7 7.5870 -3.5306 1.2247 11 1 7.8656 -4.4822 1.0384 12 1 7.3281 -3.4400 2.1957 13 6 8.7063 -2.6259 0.9300 14 6 9.8838 -2.9837 1.7999 15 6 10.1498 -2.2511 2.9382 16 6 11.2304 -2.5789 3.7382 17 6 12.0460 -3.6457 3.4051 18 6 11.7923 -4.3820 2.2658 19 6 10.7056 -4.0561 1.4563 20 8 11.2477 -5.9846 -0.1863 21 8 9.3008 -4.5587 -0.6614 22 6 5.5317 -2.0977 0.9849 23 6 3.1666 -2.9705 1.4306 24 6 2.4390 -1.6230 1.4223 25 1 1.3180 -2.1020 -0.3523 26 1 3.8543 -0.4171 -0.5577 27 1 2.8502 -0.9378 -1.9322 28 1 4.8108 -2.4442 -1.5892 29 1 3.2679 -3.3037 -1.3643 30 1 5.1304 -4.8217 -0.3276 31 1 5.2209 -4.6643 1.4804 32 1 6.7207 -2.9868 -0.6576 33 1 8.4053 -1.5979 1.1313 34 1 8.9860 -2.7238 -0.1190 35 1 9.5137 -1.4204 3.2054 36 1 11.4353 -2.0025 4.6282 37 1 12.8852 -3.9002 4.0355 38 1 12.4319 -5.2121 2.0045 39 1 10.9858 -6.4386 -0.9988 40 1 9.1990 -5.1300 -1.4350 41 1 5.5797 -2.0472 2.0726 42 1 5.6373 -1.1226 0.5095 43 1 2.4783 -3.7577 1.1228 44 1 3.5341 -3.1797 2.4352 45 1 3.1171 -0.8417 1.7656 46 1 1.5754 -1.6720 2.0857 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018635270.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:19:41 Heat of formation + Delta-G solvation = 62.952170 kcal Electronic energy + Delta-G solvation = -27807.826105 eV Core-core repulsion = 23820.937227 eV Total energy + Delta-G solvation = -3986.888878 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.189 amu Computer time = 1.35 seconds Orbital eigenvalues (eV) -42.71242 -41.13079 -40.07724 -38.76528 -35.81263 -34.93192 -33.28269 -33.14166 -32.53117 -32.12270 -31.89413 -29.46510 -27.60135 -26.84425 -24.47448 -24.01917 -23.62976 -22.98356 -22.11578 -20.04049 -19.89482 -18.92495 -18.27833 -17.74243 -17.05773 -16.85691 -16.77924 -16.41714 -16.02942 -15.82495 -15.74857 -15.67710 -15.14696 -15.04049 -14.77867 -14.68137 -14.37641 -14.12833 -13.74332 -13.66290 -13.57925 -13.41121 -13.22626 -13.05621 -12.75691 -12.28746 -12.21653 -11.99600 -11.83337 -11.36036 -11.30759 -11.16644 -11.07603 -10.91724 -10.75264 -10.74571 -10.44426 -10.34496 -10.11362 -9.43508 -6.54801 -3.02957 -0.79611 -0.45018 1.12911 1.98836 2.41466 2.69828 2.76029 2.98988 3.03290 3.15817 3.26003 3.41998 3.50334 3.59299 3.65904 3.79063 3.85575 3.88961 3.97994 4.07851 4.17482 4.29384 4.36278 4.39205 4.43514 4.48020 4.51799 4.54891 4.58086 4.62758 4.67153 4.74234 4.85939 4.87559 4.93522 4.98453 4.99287 5.06280 5.08587 5.18319 5.22013 5.25606 5.28447 5.34705 5.50922 5.57402 6.38802 6.57323 8.00820 8.28779 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.762 6.762 2 C 0.460 3.540 3 O -0.734 6.734 4 C -0.141 4.141 5 C -0.089 4.089 6 C -0.090 4.090 7 C -0.083 4.083 8 C -0.124 4.124 9 C 0.036 3.964 10 N -0.478 5.478 11 H 0.435 0.565 12 H 0.441 0.559 13 C 0.048 3.952 14 C -0.117 4.117 15 C -0.029 4.029 16 C -0.090 4.090 17 C -0.038 4.038 18 C -0.129 4.129 19 C 0.327 3.673 20 O -0.755 6.755 21 O -0.707 6.707 22 C -0.138 4.138 23 C -0.088 4.088 24 C -0.093 4.093 25 H 0.046 0.954 26 H 0.064 0.936 27 H 0.021 0.979 28 H 0.095 0.905 29 H 0.058 0.942 30 H 0.094 0.906 31 H 0.135 0.865 32 H 0.159 0.841 33 H 0.184 0.816 34 H 0.144 0.856 35 H 0.228 0.772 36 H 0.198 0.802 37 H 0.193 0.807 38 H 0.162 0.838 39 H 0.332 0.668 40 H 0.345 0.655 41 H 0.140 0.860 42 H 0.087 0.913 43 H 0.055 0.945 44 H 0.109 0.891 45 H 0.063 0.937 46 H 0.026 0.974 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 36.461 -14.995 15.756 42.456 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 -0.682 6.682 2 C 0.301 3.699 3 O -0.653 6.653 4 C -0.162 4.162 5 C -0.127 4.127 6 C -0.127 4.127 7 C -0.083 4.083 8 C -0.161 4.161 9 C -0.067 4.067 10 N 0.026 4.974 11 H 0.271 0.729 12 H 0.276 0.724 13 C -0.074 4.074 14 C -0.118 4.118 15 C -0.046 4.046 16 C -0.107 4.107 17 C -0.056 4.056 18 C -0.146 4.146 19 C 0.320 3.680 20 O -0.586 6.586 21 O -0.541 6.541 22 C -0.176 4.176 23 C -0.125 4.125 24 C -0.131 4.131 25 H 0.065 0.935 26 H 0.083 0.917 27 H 0.040 0.960 28 H 0.114 0.886 29 H 0.077 0.923 30 H 0.112 0.888 31 H 0.153 0.847 32 H 0.176 0.824 33 H 0.202 0.798 34 H 0.162 0.838 35 H 0.244 0.756 36 H 0.215 0.785 37 H 0.210 0.790 38 H 0.180 0.820 39 H 0.167 0.833 40 H 0.184 0.816 41 H 0.158 0.842 42 H 0.106 0.894 43 H 0.074 0.926 44 H 0.127 0.873 45 H 0.082 0.918 46 H 0.045 0.955 Dipole moment (debyes) X Y Z Total from point charges 36.550 -13.631 16.765 42.459 hybrid contribution -1.124 -1.490 -2.563 3.170 sum 35.425 -15.122 14.202 41.053 Atomic orbital electron populations 1.90592 1.21640 1.92038 1.63890 1.19725 0.85917 0.89712 0.74551 1.90530 1.74135 1.37614 1.63003 1.21890 0.98157 0.96543 0.99612 1.21226 0.95531 0.99485 0.96470 1.21389 1.00311 0.94428 0.96591 1.21282 0.94389 0.98254 0.94418 1.23533 0.90087 0.95724 1.06779 1.24691 0.83339 1.00025 0.98664 1.44158 1.14002 1.19802 1.19432 0.72898 0.72357 1.22614 0.82278 0.98319 1.04210 1.20539 1.00115 0.92783 0.98345 1.22262 0.98173 0.97380 0.86835 1.22426 0.92050 0.95030 1.01171 1.22025 1.00849 0.92044 0.90637 1.22137 0.96403 1.03501 0.92590 1.29030 0.98784 0.83951 0.56254 1.93406 1.60321 1.60364 1.44468 1.92996 1.62065 1.52910 1.46142 1.23724 0.91618 0.98108 1.04126 1.21471 0.96595 0.93850 1.00627 1.21268 0.99207 0.99918 0.92696 0.93537 0.91694 0.96021 0.88624 0.92326 0.88759 0.84727 0.82376 0.79817 0.83839 0.75586 0.78460 0.78986 0.82033 0.83346 0.81630 0.84203 0.89428 0.92595 0.87305 0.91787 0.95494 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 -0.76 -45.58 18.00 19.05 0.34 -45.23 16 2 C 0.46 22.58 6.99 71.24 0.50 23.08 16 3 O -0.73 -39.58 17.32 19.04 0.33 -39.25 16 4 C -0.14 -3.83 2.52 -11.56 -0.03 -3.86 16 5 C -0.09 -1.40 4.81 30.63 0.15 -1.25 16 6 C -0.09 0.21 5.03 30.55 0.15 0.36 16 7 C -0.08 1.08 0.76 -52.09 -0.04 1.05 16 8 C -0.12 3.22 7.00 31.01 0.22 3.44 16 9 C 0.04 -1.17 3.35 45.49 0.15 -1.02 16 10 N -0.48 19.71 1.65 -492.61 -0.81 18.90 16 11 H 0.43 -16.88 7.08 -89.70 -0.63 -17.51 16 12 H 0.44 -21.87 8.26 -89.69 -0.74 -22.61 16 13 C 0.05 -1.82 4.60 85.56 0.39 -1.43 16 14 C -0.12 4.15 5.38 -19.65 -0.11 4.05 16 15 C -0.03 1.19 9.66 22.24 0.21 1.41 16 16 C -0.09 3.37 10.04 22.33 0.22 3.59 16 17 C -0.04 1.23 10.03 22.24 0.22 1.45 16 18 C -0.13 3.16 9.75 22.49 0.22 3.38 16 19 C 0.33 -7.91 9.76 22.82 0.22 -7.68 16 20 O -0.76 -1.34 17.25 -127.47 -2.20 -3.54 16 21 O -0.71 11.09 12.36 -127.47 -1.58 9.51 16 22 C -0.14 3.37 6.48 31.02 0.20 3.57 16 23 C -0.09 0.36 5.09 30.55 0.16 0.52 16 24 C -0.09 -1.32 5.11 30.63 0.16 -1.17 16 25 H 0.05 1.34 8.14 -2.38 -0.02 1.32 16 26 H 0.06 1.02 7.16 -2.39 -0.02 1.00 16 27 H 0.02 0.47 8.14 -2.39 -0.02 0.45 16 28 H 0.10 -0.90 7.31 -2.39 -0.02 -0.92 16 29 H 0.06 0.03 8.14 -2.39 -0.02 0.01 16 30 H 0.09 -2.17 8.09 -2.39 -0.02 -2.19 16 31 H 0.13 -4.31 8.09 -2.38 -0.02 -4.32 16 32 H 0.16 -4.88 7.51 -2.39 -0.02 -4.90 16 33 H 0.18 -8.28 8.00 -2.39 -0.02 -8.30 16 34 H 0.14 -4.43 5.74 -2.39 -0.01 -4.44 16 35 H 0.23 -10.98 8.03 -2.91 -0.02 -11.01 16 36 H 0.20 -8.21 8.06 -2.91 -0.02 -8.24 16 37 H 0.19 -6.77 8.06 -2.91 -0.02 -6.79 16 38 H 0.16 -3.07 7.77 -2.91 -0.02 -3.09 16 39 H 0.33 -0.03 8.90 -74.06 -0.66 -0.69 16 40 H 0.35 -4.50 8.90 -74.06 -0.66 -5.16 16 41 H 0.14 -4.43 7.80 -2.39 -0.02 -4.45 16 42 H 0.09 -1.66 7.36 -2.39 -0.02 -1.67 16 43 H 0.06 -0.04 8.14 -2.39 -0.02 -0.06 16 44 H 0.11 -1.44 8.09 -2.39 -0.02 -1.46 16 45 H 0.06 0.84 7.97 -2.39 -0.02 0.82 16 46 H 0.03 0.54 8.14 -2.38 -0.02 0.52 16 Total: 0.00 -129.79 361.85 -3.99 -133.78 By element: Atomic # 1 Polarization: -100.58 SS G_CDS: -3.08 Total: -103.67 kcal Atomic # 6 Polarization: 26.49 SS G_CDS: 3.00 Total: 29.49 kcal Atomic # 7 Polarization: 19.71 SS G_CDS: -0.81 Total: 18.90 kcal Atomic # 8 Polarization: -75.40 SS G_CDS: -3.10 Total: -78.50 kcal Total: -129.79 -3.99 -133.78 kcal The number of atoms in the molecule is 46 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. REAL300018635270.mol2 47 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 196.732 kcal (2) G-P(sol) polarization free energy of solvation -129.790 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 66.943 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.990 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -133.780 kcal (6) G-S(sol) free energy of system = (1) + (5) 62.952 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds