Wall clock time and date at job start Fri Jan 17 2020 01:35:15 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 * 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 C 2 2 C 1.52996 * 1 3 3 C 1.52999 * 111.70977 * 2 1 4 4 C 1.56952 * 112.02290 * 126.62178 * 2 1 3 5 5 C 1.55933 * 100.64925 * 170.30420 * 4 2 1 6 6 C 1.54573 * 104.64365 * 326.21873 * 5 4 2 7 7 C 1.55929 * 104.64550 * 359.97438 * 6 5 4 8 8 C 1.50702 * 116.53107 * 160.39635 * 7 6 5 9 9 O 1.21920 * 119.99818 * 31.56216 * 8 7 6 10 10 O 1.21925 * 119.99648 * 211.56461 * 8 7 6 11 11 C 1.55927 * 104.49756 * 289.72404 * 7 6 5 12 12 N 1.46899 * 110.40096 * 311.36663 * 11 7 6 13 13 H 1.00899 * 109.47465 * 306.66334 * 12 11 7 14 14 H 1.00903 * 109.46673 * 66.66425 * 12 11 7 15 15 C 1.46901 * 109.47071 * 186.65685 * 12 11 7 16 16 C 1.50703 * 109.47293 * 184.03375 * 15 12 11 17 17 C 1.37946 * 120.05912 * 103.51688 * 16 15 12 18 18 C 1.38400 * 120.12199 * 179.97438 * 17 16 15 19 19 C 1.38352 * 120.24175 * 0.04458 * 18 17 16 20 20 C 1.37997 * 120.11959 * 359.97438 * 19 18 17 21 21 C 1.39366 * 119.88008 * 359.72665 * 20 19 18 22 Xx 1.56996 * 120.12207 * 180.27036 * 21 20 19 23 22 O 1.42003 * 120.00146 * 172.78908 * 22 21 20 24 23 O 1.42000 * 120.00420 * 352.78970 * 22 21 20 25 24 C 1.54573 * 104.64519 * 70.27573 * 11 7 6 26 25 H 1.09002 * 109.47083 * 294.83520 * 1 2 3 27 26 H 1.09004 * 109.47009 * 54.83574 * 1 2 3 28 27 H 1.09004 * 109.47221 * 174.83452 * 1 2 3 29 28 H 1.08997 * 109.46921 * 185.16311 * 3 2 1 30 29 H 1.09001 * 109.46559 * 305.16569 * 3 2 1 31 30 H 1.09001 * 109.46960 * 65.16493 * 3 2 1 32 31 H 1.08999 * 116.22701 * 297.11719 * 4 2 1 33 32 H 1.08999 * 110.39979 * 85.01028 * 5 4 2 34 33 H 1.08997 * 110.39994 * 207.42809 * 5 4 2 35 34 H 1.09009 * 110.40399 * 241.21036 * 6 5 4 36 35 H 1.08997 * 110.50567 * 118.83852 * 6 5 4 37 36 H 1.08997 * 110.40115 * 189.06931 * 11 7 6 38 37 H 1.09001 * 109.47341 * 304.04018 * 15 12 11 39 38 H 1.09004 * 109.46698 * 64.03669 * 15 12 11 40 39 H 1.08000 * 119.94426 * 359.97438 * 17 16 15 41 40 H 1.07991 * 119.88063 * 180.02562 * 18 17 16 42 41 H 1.07990 * 119.93746 * 179.97438 * 19 18 17 43 42 H 1.08002 * 120.05515 * 180.02562 * 20 19 18 44 43 H 0.96697 * 114.00296 * 179.97438 * 23 22 21 45 44 H 0.96700 * 114.00532 * 179.97438 * 24 22 21 46 45 H 1.08999 * 110.40603 * 241.20838 * 25 11 7 47 46 H 1.09002 * 110.40804 * 118.79011 * 25 11 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0959 1.4215 0.0000 4 6 2.1185 -0.8680 1.1678 5 6 3.6269 -0.8966 0.7736 6 6 3.6269 -0.8977 -0.7721 7 6 2.1185 -0.8704 -1.1664 8 6 1.7967 -0.4132 -2.5659 9 8 2.5808 -0.6311 -3.4738 10 8 0.7524 0.1747 -2.7900 11 6 1.5861 -2.2817 -0.7711 12 7 2.4796 -3.3284 -1.2848 13 1 2.6149 -3.1985 -2.2762 14 1 3.3700 -3.2716 -0.8135 15 6 1.8799 -4.6471 -1.0410 16 6 2.8396 -5.7239 -1.4777 17 6 3.5622 -6.4284 -0.5373 18 6 4.4435 -7.4179 -0.9369 19 6 4.6055 -7.7056 -2.2804 20 6 3.8879 -7.0069 -3.2297 21 6 2.9945 -6.0137 -2.8326 22 8 1.1524 -4.3182 -3.4980 23 8 2.4433 -5.4025 -5.2889 24 6 1.5861 -2.2805 0.7746 25 1 -0.3633 0.4316 0.9326 26 1 -0.3633 0.5919 -0.8402 27 1 -0.3634 -1.0235 -0.0925 28 1 3.1812 1.3804 -0.0925 29 1 1.6804 1.9779 -0.8401 30 1 1.8293 1.9187 0.9326 31 1 1.8860 -0.5355 2.1795 32 1 4.1356 -0.0103 1.1529 33 1 4.1020 -1.8007 1.1543 34 1 4.1021 -1.8025 -1.1515 35 1 4.1360 -0.0131 -1.1546 36 1 0.5748 -2.4264 -1.1510 37 1 1.6678 -4.7589 0.0224 38 1 0.9529 -4.7350 -1.6076 39 1 3.4402 -6.2074 0.5128 40 1 5.0069 -7.9672 -0.1973 41 1 5.2948 -8.4785 -2.5868 42 1 4.0149 -7.2326 -4.2782 43 1 0.7010 -3.8761 -4.2300 44 1 1.8853 -4.8717 -5.8737 45 1 2.2502 -3.0565 1.1553 46 1 0.5748 -2.4246 1.1548 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018711572.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 01:35:15 Heat of formation + Delta-G solvation = 108.638328 kcal Electronic energy + Delta-G solvation = -29938.073198 eV Core-core repulsion = 25953.165421 eV Total energy + Delta-G solvation = -3984.907778 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 = 1.76 seconds Orbital eigenvalues (eV) -43.65743 -41.64643 -39.50069 -37.88298 -34.41224 -33.82254 -33.45567 -32.83982 -32.75218 -32.47792 -31.93214 -30.39275 -27.92757 -27.29623 -25.23963 -24.61972 -24.00082 -23.49999 -21.68284 -20.59165 -19.76349 -19.51467 -18.17428 -17.92719 -17.66161 -17.44685 -16.73640 -16.52929 -16.20207 -16.06224 -15.52242 -15.34410 -15.12815 -14.92694 -14.64641 -14.46989 -14.34273 -14.08818 -13.95638 -13.88012 -13.83296 -13.47849 -13.36982 -13.03616 -12.89433 -12.51942 -12.41053 -12.21077 -11.68508 -11.47240 -11.45844 -11.42356 -11.32887 -11.29734 -11.23380 -10.86276 -10.22955 -9.02199 -8.90417 -8.55761 -6.60364 -3.53552 -1.37402 -1.08452 0.52120 1.32596 1.78655 2.15493 2.33882 2.53858 2.64471 2.80638 2.90374 2.93189 2.99008 3.07689 3.18771 3.31315 3.44737 3.58798 3.63130 3.70158 3.72268 3.90784 3.92127 3.97201 4.03708 4.04914 4.15430 4.20026 4.23266 4.26316 4.37580 4.49447 4.55612 4.66805 4.69979 4.82549 4.91697 4.97662 5.08669 5.16265 5.28216 5.33164 5.41872 5.47992 5.76205 5.95403 6.16599 6.46670 9.14235 9.47715 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.137 4.137 2 C -0.036 4.036 3 C -0.136 4.136 4 C -0.097 4.097 5 C -0.130 4.130 6 C -0.117 4.117 7 C -0.127 4.127 8 C 0.514 3.486 9 O -0.681 6.681 10 O -0.660 6.660 11 C 0.036 3.964 12 N -0.494 5.494 13 H 0.444 0.556 14 H 0.410 0.590 15 C 0.043 3.957 16 C -0.137 4.137 17 C -0.063 4.063 18 C -0.108 4.108 19 C -0.050 4.050 20 C -0.109 4.109 21 C 0.303 3.697 22 O -0.688 6.688 23 O -0.592 6.592 24 C -0.134 4.134 25 H 0.049 0.951 26 H 0.087 0.913 27 H 0.044 0.956 28 H 0.056 0.944 29 H 0.068 0.932 30 H 0.055 0.945 31 H 0.111 0.889 32 H 0.078 0.922 33 H 0.061 0.939 34 H 0.043 0.957 35 H 0.089 0.911 36 H 0.138 0.862 37 H 0.136 0.864 38 H 0.166 0.834 39 H 0.171 0.829 40 H 0.164 0.836 41 H 0.172 0.828 42 H 0.179 0.821 43 H 0.354 0.646 44 H 0.355 0.645 45 H 0.075 0.925 46 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.778 -17.468 13.224 22.934 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 C -0.194 4.194 2 C -0.037 4.037 3 C -0.193 4.193 4 C -0.115 4.115 5 C -0.167 4.167 6 C -0.155 4.155 7 C -0.130 4.130 8 C 0.346 3.654 9 O -0.597 6.597 10 O -0.573 6.573 11 C -0.066 4.066 12 N 0.009 4.991 13 H 0.283 0.717 14 H 0.243 0.757 15 C -0.079 4.079 16 C -0.138 4.138 17 C -0.081 4.081 18 C -0.126 4.126 19 C -0.068 4.068 20 C -0.127 4.127 21 C 0.289 3.711 22 O -0.521 6.521 23 O -0.421 6.421 24 C -0.171 4.171 25 H 0.068 0.932 26 H 0.106 0.894 27 H 0.063 0.937 28 H 0.075 0.925 29 H 0.087 0.913 30 H 0.074 0.926 31 H 0.129 0.871 32 H 0.096 0.904 33 H 0.079 0.921 34 H 0.061 0.939 35 H 0.107 0.893 36 H 0.156 0.844 37 H 0.154 0.846 38 H 0.183 0.817 39 H 0.188 0.812 40 H 0.181 0.819 41 H 0.189 0.811 42 H 0.196 0.804 43 H 0.194 0.806 44 H 0.193 0.807 45 H 0.093 0.907 46 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 7.129 -18.107 13.883 23.904 hybrid contribution -0.601 0.763 -1.409 1.712 sum 6.527 -17.344 12.473 22.339 Atomic orbital electron populations 1.21778 0.93170 1.01780 1.02690 1.22261 0.95829 0.94803 0.90793 1.21676 1.00702 0.94714 1.02200 1.23754 0.94973 0.93260 0.99545 1.22803 0.96105 1.02333 0.95467 1.22595 0.96223 1.02211 0.94505 1.25489 0.94217 0.89449 1.03817 1.17434 0.84845 0.79761 0.83391 1.90752 1.56075 1.66984 1.45852 1.90730 1.31555 1.50319 1.84690 1.24486 0.96233 0.88564 0.97324 1.44763 1.17716 1.13774 1.22866 0.71682 0.75685 1.22494 1.00101 0.78364 1.06963 1.20176 1.02754 1.03056 0.87834 1.21470 0.93443 0.94348 0.98810 1.21813 0.97215 0.96565 0.96995 1.21627 0.96891 0.97535 0.90729 1.21881 0.93203 0.92687 1.04905 1.29131 0.84671 0.86701 0.70617 1.93011 1.60837 1.68840 1.29384 1.93390 1.59180 1.65795 1.23725 1.23143 1.03895 0.99595 0.90510 0.93231 0.89434 0.93652 0.92489 0.91294 0.92617 0.87123 0.90369 0.92071 0.93902 0.89281 0.84407 0.84601 0.81668 0.81194 0.81863 0.81096 0.80377 0.80599 0.80675 0.90693 0.88455 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 C -0.14 -0.46 8.11 37.16 0.30 -0.16 16 2 C -0.04 -0.08 0.69 -150.21 -0.10 -0.19 16 3 C -0.14 -0.55 8.47 37.16 0.31 -0.24 16 4 C -0.10 0.27 4.51 -85.31 -0.38 -0.12 16 5 C -0.13 0.40 5.55 -24.34 -0.13 0.26 16 6 C -0.12 -0.05 4.65 -24.34 -0.11 -0.17 16 7 C -0.13 -0.43 0.64 -150.37 -0.10 -0.53 16 8 C 0.51 6.63 7.30 36.01 0.26 6.90 16 9 O -0.68 -11.36 17.68 -20.23 -0.36 -11.72 16 10 O -0.66 -11.41 15.78 -20.23 -0.32 -11.73 16 11 C 0.04 -0.11 1.74 -65.32 -0.11 -0.22 16 12 N -0.49 3.23 1.00 -105.47 -0.11 3.13 16 13 H 0.44 -1.17 6.93 -39.29 -0.27 -1.44 16 14 H 0.41 -3.94 6.12 -39.29 -0.24 -4.18 16 15 C 0.04 -0.39 4.50 -4.97 -0.02 -0.41 16 16 C -0.14 1.23 5.37 -104.29 -0.56 0.67 16 17 C -0.06 0.74 9.66 -39.63 -0.38 0.35 16 18 C -0.11 1.24 10.04 -39.48 -0.40 0.84 16 19 C -0.05 0.50 10.03 -39.63 -0.40 0.10 16 20 C -0.11 0.75 9.76 -39.25 -0.38 0.37 16 21 C 0.30 -1.55 9.73 -38.72 -0.38 -1.93 16 22 O -0.69 -0.97 12.38 -57.73 -0.71 -1.69 16 23 O -0.59 -2.17 17.27 -57.73 -1.00 -3.17 16 24 C -0.13 0.80 4.53 -24.31 -0.11 0.69 16 25 H 0.05 0.09 8.14 -51.93 -0.42 -0.34 16 26 H 0.09 0.70 6.69 -51.93 -0.35 0.35 16 27 H 0.04 0.07 5.43 -51.93 -0.28 -0.21 16 28 H 0.06 0.20 5.44 -51.93 -0.28 -0.09 16 29 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 30 H 0.05 0.12 8.14 -51.93 -0.42 -0.30 16 31 H 0.11 -0.38 8.14 -51.93 -0.42 -0.80 16 32 H 0.08 -0.16 7.52 -51.93 -0.39 -0.55 16 33 H 0.06 -0.38 7.83 -51.93 -0.41 -0.78 16 34 H 0.04 -0.11 5.78 -51.92 -0.30 -0.41 16 35 H 0.09 0.34 7.30 -51.93 -0.38 -0.04 16 36 H 0.14 -0.17 7.23 -51.93 -0.38 -0.55 16 37 H 0.14 -1.77 6.75 -51.93 -0.35 -2.12 16 38 H 0.17 -1.04 5.78 -51.93 -0.30 -1.34 16 39 H 0.17 -2.54 8.01 -52.49 -0.42 -2.97 16 40 H 0.16 -2.20 8.06 -52.49 -0.42 -2.62 16 41 H 0.17 -2.07 8.06 -52.49 -0.42 -2.49 16 42 H 0.18 -1.08 7.79 -52.49 -0.41 -1.49 16 43 H 0.35 1.00 8.90 45.56 0.41 1.41 16 44 H 0.36 0.82 8.90 45.56 0.41 1.23 16 45 H 0.07 -0.74 6.83 -51.93 -0.35 -1.10 16 46 H 0.10 -0.61 7.53 -51.93 -0.39 -1.00 16 LS Contribution 344.86 15.07 5.20 5.20 Total: 0.00 -28.27 344.86 -7.22 -35.49 By element: Atomic # 1 Polarization: -14.49 SS G_CDS: -7.23 Total: -21.72 kcal Atomic # 6 Polarization: 8.92 SS G_CDS: -2.70 Total: 6.23 kcal Atomic # 7 Polarization: 3.23 SS G_CDS: -0.11 Total: 3.13 kcal Atomic # 8 Polarization: -25.93 SS G_CDS: -2.39 Total: -28.31 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -28.27 -7.22 -35.49 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. REAL300018711572.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 144.127 kcal (2) G-P(sol) polarization free energy of solvation -28.266 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 115.861 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.223 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.489 kcal (6) G-S(sol) free energy of system = (1) + (5) 108.638 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.76 seconds