Wall clock time and date at job start Mon Jan 13 2020 22:35:25 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 1.21926 * 1 3 3 O 1.21916 * 120.00515 * 2 1 4 4 C 1.50702 * 119.99513 * 179.97438 * 2 1 3 5 5 C 1.54416 * 129.01252 * 150.00172 * 4 2 1 6 6 C 1.54414 * 78.89093 * 180.64530 * 5 4 2 7 7 C 1.50706 * 129.00785 * 180.64427 * 6 5 4 8 8 O 1.21279 * 120.00072 * 359.97438 * 7 6 5 9 9 N 1.34777 * 119.99762 * 179.97438 * 7 6 5 10 10 C 1.46881 * 120.47118 * 359.72628 * 9 7 6 11 11 C 1.52887 * 109.00763 * 235.45111 * 10 9 7 12 12 C 1.52760 * 109.15856 * 307.68297 * 11 10 9 13 13 C 1.53390 * 113.52993 * 188.80316 * 12 11 10 14 14 C 1.53859 * 86.97811 * 89.33613 * 13 12 11 15 15 C 1.52999 * 113.59955 * 139.72397 * 14 13 12 16 Xx 1.56997 * 109.47210 * 87.44341 * 15 14 13 17 16 O 1.41993 * 119.99853 * 359.97438 * 16 15 14 18 17 O 1.42000 * 120.00112 * 180.02562 * 16 15 14 19 18 C 1.53422 * 113.48370 * 286.64751 * 12 11 10 20 19 C 1.52765 * 113.00229 * 57.65870 * 12 11 10 21 20 C 1.46874 * 120.47275 * 179.97438 * 9 7 6 22 21 C 1.54886 * 84.49582 * 43.15686 * 6 5 4 23 22 C 1.54888 * 129.95245 * 271.16784 * 4 2 1 24 23 H 1.08996 * 114.93043 * 68.15430 * 5 4 2 25 24 H 1.09002 * 114.92735 * 293.13269 * 5 4 2 26 25 H 1.09002 * 109.58624 * 355.27429 * 10 9 7 27 26 H 1.09003 * 109.59272 * 115.70279 * 10 9 7 28 27 H 1.08996 * 109.60199 * 187.72291 * 11 10 9 29 28 H 1.08995 * 109.40407 * 67.52930 * 11 10 9 30 29 H 1.09002 * 113.63278 * 203.85975 * 13 12 11 31 30 H 1.09003 * 113.62913 * 334.81862 * 13 12 11 32 31 H 1.08994 * 113.68250 * 270.58178 * 14 13 12 33 32 H 1.09001 * 109.46709 * 207.43948 * 15 14 13 34 33 H 1.09001 * 109.47702 * 327.43417 * 15 14 13 35 34 H 0.96708 * 114.00160 * 180.02562 * 17 16 15 36 35 H 0.96697 * 113.99979 * 179.97438 * 18 16 15 37 36 H 1.09000 * 113.63323 * 25.13474 * 19 12 11 38 37 H 1.08996 * 113.63565 * 156.09625 * 19 12 11 39 38 H 1.09001 * 109.53052 * 182.32678 * 20 12 11 40 39 H 1.09004 * 109.52890 * 62.10013 * 20 12 11 41 40 H 1.08996 * 109.59359 * 244.29504 * 21 9 7 42 41 H 1.08999 * 109.58911 * 4.72534 * 21 9 7 43 42 H 1.08993 * 114.98527 * 69.39129 * 22 6 5 44 43 H 1.09000 * 114.97551 * 204.57098 * 22 6 5 45 44 H 1.09005 * 116.12214 * 67.76300 * 23 4 2 46 45 H 1.08995 * 113.83885 * 292.60108 * 23 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 6 3.3585 -1.6278 -0.5992 6 6 2.9573 -3.0022 -0.0209 7 6 3.7278 -4.2974 -0.0316 8 8 4.8238 -4.3467 -0.5485 9 7 3.1988 -5.4008 0.5333 10 6 1.8749 -5.3513 1.1675 11 6 1.9954 -5.8416 2.6106 12 6 2.6940 -7.2001 2.6218 13 6 2.6785 -7.8854 3.9940 14 6 1.3428 -8.5210 3.5707 15 6 1.1982 -9.9834 3.9967 16 8 0.2852 -8.8509 6.1401 17 8 0.3707 -11.3077 6.0637 18 6 1.8095 -8.3467 2.1151 19 6 4.0765 -7.1657 1.9728 20 6 3.9404 -6.6686 0.5283 21 6 1.5690 -2.6867 -0.6309 22 6 2.4489 -2.1782 1.1881 23 1 4.1989 -1.1465 -0.0991 24 1 3.4098 -1.5843 -1.6871 25 1 1.5049 -4.3260 1.1613 26 1 1.1842 -5.9945 0.6223 27 1 1.0017 -5.9393 3.0477 28 1 2.5803 -5.1262 3.1885 29 1 3.4826 -8.6084 4.1305 30 1 2.5864 -7.1902 4.8285 31 1 0.4710 -7.9181 3.8248 32 1 0.5328 -10.4993 3.3045 33 1 2.1767 -10.4635 3.9860 34 1 -0.0782 -8.9922 7.0251 35 1 0.0003 -11.2471 6.9548 36 1 1.0186 -8.0224 1.4387 37 1 2.3734 -9.1972 1.7322 38 1 4.5048 -8.1680 1.9744 39 1 4.7246 -6.4903 2.5314 40 1 3.3984 -7.4067 -0.0628 41 1 4.9307 -6.5111 0.1012 42 1 1.5320 -2.6957 -1.7202 43 1 0.7311 -3.1980 -0.1571 44 1 1.6660 -2.6579 1.7754 45 1 3.2302 -1.7144 1.7902 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850823.mol2 46 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 22:35:25 Heat of formation + Delta-G solvation = 42.120065 kcal Electronic energy + Delta-G solvation = -28611.555900 eV Core-core repulsion = 24446.963362 eV Total energy + Delta-G solvation = -4164.592538 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.181 amu Computer time = 1.90 seconds Orbital eigenvalues (eV) -41.84040 -41.15044 -38.90355 -36.45940 -36.30858 -32.39879 -32.26535 -31.84272 -31.62377 -31.26851 -28.46268 -26.76009 -25.94986 -25.30687 -25.17985 -23.73201 -23.66225 -21.60125 -20.63393 -19.28946 -18.00261 -17.12528 -16.62879 -16.38423 -15.87082 -15.52143 -15.19660 -15.14229 -14.56748 -14.44326 -14.30249 -14.00545 -13.90898 -13.81883 -13.50414 -13.38934 -13.25075 -13.05910 -12.84065 -12.64969 -12.55431 -12.34776 -12.03896 -11.90424 -11.61704 -11.03278 -10.94164 -10.74875 -10.71827 -10.64542 -10.61494 -10.01598 -9.91318 -9.78795 -9.61273 -9.52095 -8.90166 -8.80709 -7.73287 -7.61080 -7.24206 -5.27341 -1.65363 2.55071 2.81149 3.20941 3.33368 3.48621 3.66779 3.77551 4.00729 4.15034 4.36047 4.54335 4.63591 4.65600 4.73503 4.74488 4.79076 4.87024 4.88420 4.93789 4.95699 5.09411 5.12181 5.19395 5.25438 5.29960 5.40481 5.47692 5.49966 5.57469 5.62100 5.75573 5.86810 5.96805 6.00882 6.11600 6.14664 6.38837 6.39990 6.45293 6.53227 6.61398 7.08700 7.26571 7.55073 7.73477 8.19929 10.43526 10.89116 Molecular weight = 309.18amu Principal moments of inertia in cm(-1) A = 0.018965 B = 0.003387 C = 0.003013 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1476.015851 B = 8265.300544 C = 9291.894612 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.545 3.455 3 O -0.683 6.683 4 C -0.148 4.148 5 C -0.078 4.078 6 C -0.183 4.183 7 C 0.583 3.417 8 O -0.537 6.537 9 N -0.609 5.609 10 C 0.098 3.902 11 C -0.116 4.116 12 C -0.073 4.073 13 C -0.122 4.122 14 C -0.169 4.169 15 C 0.386 3.614 16 O -0.707 6.707 17 O -0.743 6.743 18 C -0.099 4.099 19 C -0.117 4.117 20 C 0.112 3.888 21 C -0.092 4.092 22 C -0.088 4.088 23 H 0.072 0.928 24 H 0.069 0.931 25 H 0.105 0.895 26 H 0.069 0.931 27 H 0.083 0.917 28 H 0.080 0.920 29 H 0.092 0.908 30 H 0.089 0.911 31 H 0.146 0.854 32 H 0.136 0.864 33 H 0.136 0.864 34 H 0.327 0.673 35 H 0.326 0.674 36 H 0.098 0.902 37 H 0.097 0.903 38 H 0.078 0.922 39 H 0.076 0.924 40 H 0.066 0.934 41 H 0.094 0.906 42 H 0.070 0.930 43 H 0.073 0.927 44 H 0.074 0.926 45 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.938 -25.193 3.451 25.903 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 -0.600 6.600 2 C 0.378 3.622 3 O -0.598 6.598 4 C -0.151 4.151 5 C -0.116 4.116 6 C -0.186 4.186 7 C 0.372 3.628 8 O -0.414 6.414 9 N -0.343 5.343 10 C -0.025 4.025 11 C -0.154 4.154 12 C -0.073 4.073 13 C -0.159 4.159 14 C -0.187 4.187 15 C 0.343 3.657 16 O -0.537 6.537 17 O -0.573 6.573 18 C -0.136 4.136 19 C -0.156 4.156 20 C -0.011 4.011 21 C -0.130 4.130 22 C -0.126 4.126 23 H 0.091 0.909 24 H 0.088 0.912 25 H 0.123 0.877 26 H 0.087 0.913 27 H 0.102 0.898 28 H 0.098 0.902 29 H 0.110 0.890 30 H 0.107 0.893 31 H 0.163 0.837 32 H 0.154 0.846 33 H 0.154 0.846 34 H 0.161 0.839 35 H 0.160 0.840 36 H 0.116 0.884 37 H 0.116 0.884 38 H 0.096 0.904 39 H 0.094 0.906 40 H 0.084 0.916 41 H 0.113 0.887 42 H 0.089 0.911 43 H 0.092 0.908 44 H 0.092 0.908 45 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 5.922 -24.790 1.729 25.546 hybrid contribution -0.540 -0.724 1.766 1.983 sum 5.382 -25.513 3.495 26.308 Atomic orbital electron populations 1.90647 1.17279 1.89879 1.62188 1.16746 0.85410 0.83570 0.76424 1.90657 1.74214 1.32912 1.61989 1.26586 0.95851 0.97776 0.94850 1.23575 0.97980 0.90168 0.99904 1.24199 0.99153 0.93066 1.02141 1.19027 0.84675 0.82785 0.76343 1.90651 1.20665 1.84826 1.45221 1.47923 1.19097 1.09553 1.57694 1.21922 0.83961 1.04317 0.92264 1.21716 1.01458 0.94861 0.97397 1.21495 0.95630 0.94290 0.95900 1.23204 0.94427 1.00314 0.97949 1.24048 1.03223 0.94797 0.96613 1.31985 0.94530 0.98458 0.40695 1.93454 1.88616 1.37399 1.34218 1.93412 1.88560 1.41659 1.33679 1.23347 1.00273 0.99466 0.90542 1.21890 0.95396 1.02069 0.96203 1.21550 0.98518 0.84873 0.96139 1.24435 0.91919 0.96875 0.99774 1.23989 0.99012 0.95073 0.94490 0.90935 0.91205 0.87749 0.91293 0.89833 0.90174 0.88988 0.89259 0.83663 0.84631 0.84618 0.83907 0.84004 0.88382 0.88448 0.90394 0.90559 0.91596 0.88741 0.91140 0.90817 0.90783 0.90976 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.68 -23.88 18.00 -20.23 -0.36 -24.24 16 2 C 0.55 17.60 8.17 36.01 0.29 17.89 16 3 O -0.68 -24.20 18.00 -20.22 -0.36 -24.56 16 4 C -0.15 -3.61 3.58 -171.00 -0.61 -4.22 16 5 C -0.08 -1.68 7.78 -26.71 -0.21 -1.89 16 6 C -0.18 -3.26 2.45 -172.27 -0.42 -3.68 16 7 C 0.58 9.34 7.80 -10.98 -0.09 9.26 16 8 O -0.54 -10.18 16.49 5.56 0.09 -10.09 16 9 N -0.61 -6.87 2.95 -172.92 -0.51 -7.38 16 10 C 0.10 0.90 6.10 -3.89 -0.02 0.88 16 11 C -0.12 -0.82 5.18 -26.91 -0.14 -0.96 16 12 C -0.07 -0.33 0.76 -154.33 -0.12 -0.45 16 13 C -0.12 -0.52 6.78 -26.08 -0.18 -0.70 16 14 C -0.17 -0.54 2.96 -89.73 -0.27 -0.80 16 15 C 0.39 1.11 9.53 37.16 0.35 1.47 16 16 O -0.71 -10.14 16.53 -57.73 -0.95 -11.10 16 17 O -0.74 -11.44 17.78 -57.73 -1.03 -12.47 16 18 C -0.10 -0.16 6.41 -26.07 -0.17 -0.32 16 19 C -0.12 -0.64 5.25 -26.66 -0.14 -0.78 16 20 C 0.11 0.91 6.30 -3.65 -0.02 0.89 16 21 C -0.09 -1.78 7.54 -24.71 -0.19 -1.97 16 22 C -0.09 -1.69 7.38 -25.98 -0.19 -1.88 16 23 H 0.07 1.55 7.94 -51.93 -0.41 1.14 16 24 H 0.07 1.46 7.91 -51.93 -0.41 1.05 16 25 H 0.10 1.21 2.78 -51.93 -0.14 1.07 16 26 H 0.07 0.50 7.41 -51.93 -0.38 0.12 16 27 H 0.08 0.52 7.31 -51.93 -0.38 0.14 16 28 H 0.08 0.69 8.14 -51.93 -0.42 0.27 16 29 H 0.09 0.25 7.85 -51.93 -0.41 -0.16 16 30 H 0.09 0.61 8.09 -51.93 -0.42 0.19 16 31 H 0.15 0.79 7.19 -51.93 -0.37 0.41 16 32 H 0.14 -0.09 8.14 -51.93 -0.42 -0.52 16 33 H 0.14 -0.07 7.84 -51.93 -0.41 -0.48 16 34 H 0.33 4.33 8.90 45.56 0.41 4.74 16 35 H 0.33 4.49 8.90 45.56 0.41 4.90 16 36 H 0.10 0.15 7.33 -51.93 -0.38 -0.23 16 37 H 0.10 -0.08 8.03 -51.93 -0.42 -0.50 16 38 H 0.08 0.24 8.12 -51.93 -0.42 -0.18 16 39 H 0.08 0.56 8.14 -51.93 -0.42 0.13 16 40 H 0.07 0.41 8.05 -51.93 -0.42 -0.01 16 41 H 0.09 0.96 6.98 -51.93 -0.36 0.60 16 42 H 0.07 1.34 7.91 -51.93 -0.41 0.92 16 43 H 0.07 1.27 6.78 -51.93 -0.35 0.92 16 44 H 0.07 1.25 6.49 -51.93 -0.34 0.91 16 45 H 0.07 1.37 7.93 -51.93 -0.41 0.96 16 LS Contribution 357.89 15.07 5.39 5.39 Total: -1.00 -48.18 357.89 -7.15 -55.33 By element: Atomic # 1 Polarization: 23.70 SS G_CDS: -7.31 Total: 16.39 kcal Atomic # 6 Polarization: 14.83 SS G_CDS: -2.11 Total: 12.72 kcal Atomic # 7 Polarization: -6.87 SS G_CDS: -0.51 Total: -7.38 kcal Atomic # 8 Polarization: -79.84 SS G_CDS: -2.62 Total: -82.46 kcal Total LS contribution 5.39 Total: 5.39 kcal Total: -48.18 -7.15 -55.33 kcal The number of atoms in the molecule is 45 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. REAL300009850823.mol2 46 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 97.453 kcal (2) G-P(sol) polarization free energy of solvation -48.181 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 49.272 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.152 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.333 kcal (6) G-S(sol) free energy of system = (1) + (5) 42.120 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.90 seconds