Wall clock time and date at job start Mon Jan 13 2020 22:29:46 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 C 2 2 C 1.53001 * 1 3 3 C 1.53000 * 115.56548 * 2 1 4 4 C 1.52999 * 117.49965 * 145.69468 * 2 1 3 5 5 C 1.52996 * 60.00131 * 107.48556 * 4 2 1 6 6 C 1.50704 * 117.49990 * 252.48604 * 5 4 2 7 7 O 1.21921 * 119.99924 * 306.57197 * 6 5 4 8 8 O 1.21922 * 120.00000 * 126.57934 * 6 5 4 9 9 C 1.50707 * 117.49581 * 107.49100 * 5 4 2 10 10 O 1.21277 * 119.99640 * 241.08949 * 9 5 4 11 11 N 1.34773 * 119.99916 * 61.08909 * 9 5 4 12 12 C 1.46877 * 120.47387 * 4.69451 * 11 9 5 13 13 C 1.52882 * 109.01221 * 235.44942 * 12 11 9 14 14 C 1.52758 * 109.16018 * 307.69193 * 13 12 11 15 15 C 1.53393 * 113.52915 * 188.80125 * 14 13 12 16 16 C 1.53850 * 86.98026 * 89.33208 * 15 14 13 17 17 C 1.52994 * 113.60437 * 139.72771 * 16 15 14 18 Xx 1.56995 * 109.47694 * 87.43454 * 17 16 15 19 18 O 1.42006 * 120.00340 * 149.99974 * 18 17 16 20 19 O 1.42006 * 120.00040 * 330.00457 * 18 17 16 21 20 C 1.53425 * 113.47875 * 286.63920 * 14 13 12 22 21 C 1.52756 * 113.00823 * 57.65235 * 14 13 12 23 22 C 1.46883 * 120.46788 * 184.97254 * 11 9 5 24 23 H 1.09003 * 109.46810 * 325.70138 * 1 2 3 25 24 H 1.09002 * 109.47222 * 85.69959 * 1 2 3 26 25 H 1.08998 * 109.47187 * 205.69957 * 1 2 3 27 26 H 1.08994 * 109.47242 * 154.29483 * 3 2 1 28 27 H 1.09000 * 109.47104 * 274.30260 * 3 2 1 29 28 H 1.08999 * 109.46428 * 34.29934 * 3 2 1 30 29 H 1.09003 * 117.49897 * 359.97438 * 4 2 1 31 30 H 1.08994 * 117.49960 * 214.97976 * 4 2 1 32 31 H 1.09001 * 109.58889 * 355.28016 * 12 11 9 33 32 H 1.09001 * 109.59275 * 115.70443 * 12 11 9 34 33 H 1.08995 * 109.60697 * 187.71607 * 13 12 11 35 34 H 1.09003 * 109.39792 * 67.52665 * 13 12 11 36 35 H 1.09002 * 113.63320 * 203.85420 * 15 14 13 37 36 H 1.09007 * 113.62775 * 334.80948 * 15 14 13 38 37 H 1.09001 * 113.60429 * 270.59509 * 16 15 14 39 38 H 1.08998 * 109.47459 * 207.43595 * 17 16 15 40 39 H 1.09002 * 109.47359 * 327.43340 * 17 16 15 41 40 H 0.96697 * 113.99670 * 180.02562 * 19 18 17 42 41 H 0.96699 * 114.00454 * 179.97438 * 20 18 17 43 42 H 1.08999 * 113.63395 * 25.14153 * 21 14 13 44 43 H 1.08997 * 113.63376 * 156.01595 * 21 14 13 45 44 H 1.08999 * 109.53351 * 182.33268 * 22 14 13 46 45 H 1.08998 * 109.53257 * 62.10058 * 22 14 13 47 46 H 1.09006 * 109.58670 * 244.29047 * 23 11 9 48 47 H 1.08993 * 109.58860 * 4.57207 * 23 11 9 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 2.1903 1.3802 0.0000 4 6 2.2365 -1.1210 0.7649 5 6 2.2364 -1.1210 -0.7651 6 6 1.3723 -2.1409 -1.4610 7 8 1.4821 -3.3233 -1.1845 8 8 0.5636 -1.7837 -2.3005 9 6 3.5293 -0.7811 -1.4609 10 8 3.5890 0.1853 -2.1912 11 7 4.6191 -1.5511 -1.2716 12 6 4.5329 -2.7804 -0.4724 13 6 5.5680 -2.7178 0.6509 14 6 6.9377 -2.4008 0.0534 15 6 8.0884 -2.5242 1.0602 16 6 8.1914 -4.0000 0.6382 17 6 9.6312 -4.5013 0.5095 18 8 11.0926 -6.0635 1.9706 19 8 9.6223 -4.4470 3.0995 20 6 7.5630 -3.5808 -0.7020 21 6 6.9563 -1.0938 -0.7370 22 6 5.9113 -1.1696 -1.8564 23 1 -0.3633 0.8490 0.5791 24 1 -0.3634 0.0771 -1.0248 25 1 -0.3633 -0.9260 0.4456 26 1 3.1823 1.3084 0.4457 27 1 2.2775 1.7412 -1.0248 28 1 1.5812 2.0742 0.5791 29 1 1.6112 -1.8584 1.2685 30 1 3.1715 -0.8753 1.2682 31 1 3.5348 -2.8679 -0.0431 32 1 4.7372 -3.6434 -1.1061 33 1 5.6080 -3.6779 1.1653 34 1 5.2889 -1.9360 1.3573 35 1 8.9649 -1.9322 0.7967 36 1 7.7789 -2.3866 2.0964 37 1 7.5610 -4.6672 1.2261 38 1 9.6695 -5.3141 -0.2157 39 1 10.2715 -3.6853 0.1747 40 1 11.3382 -6.3153 2.8713 41 1 9.9888 -4.8316 3.9074 42 1 6.8310 -4.2929 -1.0831 43 1 8.2931 -3.2808 -1.4537 44 1 7.9450 -0.9444 -1.1710 45 1 6.7192 -0.2628 -0.0728 46 1 6.2151 -1.9164 -2.5901 47 1 5.8204 -0.1975 -2.3409 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850808.mol2 48 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 22:29:46 Heat of formation + Delta-G solvation = -40.259464 kcal Electronic energy + Delta-G solvation = -30092.792806 eV Core-core repulsion = 25897.316545 eV Total energy + Delta-G solvation = -4195.476261 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.196 amu Computer time = 2.99 seconds Orbital eigenvalues (eV) -41.22831 -39.75495 -37.52214 -35.97132 -35.55258 -32.40689 -32.01046 -31.67097 -31.24060 -31.13551 -28.90720 -27.94312 -26.88619 -26.50174 -24.57968 -23.34313 -22.92002 -21.16025 -19.93183 -19.18990 -18.30667 -17.16604 -16.15935 -16.11482 -15.49658 -15.25354 -14.92318 -14.83885 -14.39317 -14.28865 -14.06389 -13.83073 -13.64827 -13.40160 -13.31048 -13.09084 -13.01217 -12.74159 -12.53690 -12.33993 -12.28747 -12.19881 -11.97788 -11.77531 -11.63638 -11.50295 -11.27654 -11.15554 -10.70349 -10.60869 -10.56557 -10.35962 -9.95166 -9.88383 -9.77223 -9.01810 -8.75924 -8.74874 -8.28134 -7.73911 -7.62732 -7.20722 -5.14866 -1.51882 3.24033 3.34432 3.39430 3.51485 3.67594 3.83293 4.03033 4.23651 4.37735 4.37970 4.70722 4.88500 4.95883 5.01336 5.08243 5.14848 5.20877 5.26298 5.31016 5.46379 5.49518 5.52989 5.56001 5.64266 5.70279 5.71937 5.75501 5.85575 5.93922 5.99819 6.12225 6.20723 6.21618 6.25276 6.37187 6.42852 6.52529 6.57318 6.63853 6.77481 6.87940 7.00295 7.13623 7.66920 7.84182 7.85859 8.79525 10.37499 10.82727 Molecular weight = 311.20amu Principal moments of inertia in cm(-1) A = 0.021677 B = 0.003658 C = 0.003603 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1291.392372 B = 7652.998684 C = 7770.143711 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.107 4.107 2 C -0.089 4.089 3 C -0.110 4.110 4 C -0.156 4.156 5 C -0.196 4.196 6 C 0.537 3.463 7 O -0.683 6.683 8 O -0.671 6.671 9 C 0.572 3.428 10 O -0.544 6.544 11 N -0.611 5.611 12 C 0.106 3.894 13 C -0.114 4.114 14 C -0.073 4.073 15 C -0.117 4.117 16 C -0.169 4.169 17 C 0.391 3.609 18 O -0.748 6.748 19 O -0.707 6.707 20 C -0.099 4.099 21 C -0.115 4.115 22 C 0.111 3.889 23 H 0.047 0.953 24 H 0.075 0.925 25 H 0.052 0.948 26 H 0.044 0.956 27 H 0.071 0.929 28 H 0.052 0.948 29 H 0.097 0.903 30 H 0.083 0.917 31 H 0.118 0.882 32 H 0.063 0.937 33 H 0.079 0.921 34 H 0.074 0.926 35 H 0.090 0.910 36 H 0.087 0.913 37 H 0.142 0.858 38 H 0.137 0.863 39 H 0.135 0.865 40 H 0.324 0.676 41 H 0.325 0.675 42 H 0.100 0.900 43 H 0.096 0.904 44 H 0.074 0.926 45 H 0.073 0.927 46 H 0.061 0.939 47 H 0.091 0.909 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.967 2.119 4.088 15.659 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 -0.164 4.164 2 C -0.089 4.089 3 C -0.167 4.167 4 C -0.193 4.193 5 C -0.201 4.201 6 C 0.370 3.630 7 O -0.599 6.599 8 O -0.585 6.585 9 C 0.362 3.638 10 O -0.421 6.421 11 N -0.345 5.345 12 C -0.017 4.017 13 C -0.152 4.152 14 C -0.073 4.073 15 C -0.154 4.154 16 C -0.187 4.187 17 C 0.349 3.651 18 O -0.579 6.579 19 O -0.537 6.537 20 C -0.136 4.136 21 C -0.153 4.153 22 C -0.012 4.012 23 H 0.066 0.934 24 H 0.094 0.906 25 H 0.071 0.929 26 H 0.063 0.937 27 H 0.090 0.910 28 H 0.071 0.929 29 H 0.116 0.884 30 H 0.102 0.898 31 H 0.136 0.864 32 H 0.081 0.919 33 H 0.097 0.903 34 H 0.093 0.907 35 H 0.108 0.892 36 H 0.106 0.894 37 H 0.160 0.840 38 H 0.155 0.845 39 H 0.153 0.847 40 H 0.158 0.842 41 H 0.159 0.841 42 H 0.118 0.882 43 H 0.115 0.885 44 H 0.093 0.907 45 H 0.091 0.909 46 H 0.079 0.921 47 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges 14.241 2.877 2.100 14.680 hybrid contribution 1.060 -0.616 1.806 2.183 sum 15.302 2.260 3.905 15.953 Atomic orbital electron populations 1.21275 0.91716 1.00386 1.03016 1.21386 0.95281 0.90458 1.01823 1.21352 0.98514 0.94308 1.02543 1.23210 1.01682 1.01430 0.92998 1.23378 0.97140 1.04996 0.94630 1.17030 0.80680 0.84601 0.80733 1.90633 1.76572 1.19730 1.72934 1.90658 1.43163 1.84557 1.40107 1.19637 0.83240 0.80817 0.80069 1.90563 1.84242 1.29081 1.38214 1.47942 1.08423 1.25112 1.53063 1.21787 1.02029 0.85894 0.92005 1.21740 0.92335 1.02712 0.98383 1.21540 0.95386 0.94537 0.95882 1.23163 0.98510 0.92349 1.01377 1.24057 0.93313 1.00449 1.00884 1.32087 0.92178 0.96680 0.44196 1.93424 1.72682 1.68021 1.23752 1.93464 1.68021 1.64144 1.28047 1.23372 0.99108 0.98875 0.92264 1.21859 0.99139 0.96498 0.97798 1.21464 0.82860 1.02117 0.94758 0.93352 0.90648 0.92866 0.93694 0.91047 0.92864 0.88440 0.89820 0.86377 0.91851 0.90273 0.90734 0.89183 0.89397 0.84047 0.84533 0.84666 0.84230 0.84099 0.88151 0.88515 0.90718 0.90860 0.92068 0.89105 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.11 -2.25 8.73 37.16 0.32 -1.92 16 2 C -0.09 -1.89 2.70 -154.51 -0.42 -2.31 16 3 C -0.11 -2.03 8.61 37.16 0.32 -1.71 16 4 C -0.16 -3.10 7.42 -26.73 -0.20 -3.30 16 5 C -0.20 -4.76 1.21 -156.81 -0.19 -4.95 16 6 C 0.54 16.60 6.45 36.01 0.23 16.83 16 7 O -0.68 -22.10 16.88 -20.23 -0.34 -22.44 16 8 O -0.67 -23.26 16.73 -20.23 -0.34 -23.60 16 9 C 0.57 12.95 6.29 -10.98 -0.07 12.88 16 10 O -0.54 -13.41 14.72 5.56 0.08 -13.32 16 11 N -0.61 -10.70 2.95 -172.95 -0.51 -11.21 16 12 C 0.11 1.66 5.92 -3.90 -0.02 1.64 16 13 C -0.11 -1.24 5.18 -26.92 -0.14 -1.38 16 14 C -0.07 -0.58 0.76 -154.34 -0.12 -0.69 16 15 C -0.12 -0.79 6.70 -26.09 -0.17 -0.96 16 16 C -0.17 -0.93 3.12 -89.74 -0.28 -1.21 16 17 C 0.39 1.87 9.38 37.15 0.35 2.22 16 18 O -0.75 -12.58 17.78 -57.73 -1.03 -13.61 16 19 O -0.71 -10.99 17.00 -57.73 -0.98 -11.97 16 20 C -0.10 -0.49 6.41 -26.07 -0.17 -0.65 16 21 C -0.11 -1.02 5.25 -26.69 -0.14 -1.16 16 22 C 0.11 1.45 6.29 -3.66 -0.02 1.43 16 23 H 0.05 0.82 7.92 -51.93 -0.41 0.41 16 24 H 0.07 1.80 7.25 -51.93 -0.38 1.42 16 25 H 0.05 1.14 7.90 -51.93 -0.41 0.73 16 26 H 0.04 0.77 7.90 -51.93 -0.41 0.36 16 27 H 0.07 1.46 7.03 -51.93 -0.37 1.09 16 28 H 0.05 0.83 7.92 -51.93 -0.41 0.42 16 29 H 0.10 1.97 8.05 -51.93 -0.42 1.55 16 30 H 0.08 1.42 7.94 -51.93 -0.41 1.01 16 31 H 0.12 2.31 4.00 -51.93 -0.21 2.11 16 32 H 0.06 0.96 7.41 -51.93 -0.38 0.58 16 33 H 0.08 0.77 7.30 -51.93 -0.38 0.39 16 34 H 0.07 0.87 8.03 -51.93 -0.42 0.45 16 35 H 0.09 0.46 7.85 -51.93 -0.41 0.05 16 36 H 0.09 0.79 8.09 -51.92 -0.42 0.37 16 37 H 0.14 1.01 7.60 -51.93 -0.39 0.62 16 38 H 0.14 0.22 8.14 -51.93 -0.42 -0.20 16 39 H 0.14 0.14 7.84 -51.93 -0.41 -0.26 16 40 H 0.32 4.88 8.90 45.56 0.41 5.28 16 41 H 0.33 4.65 8.90 45.56 0.41 5.05 16 42 H 0.10 0.57 7.33 -51.93 -0.38 0.19 16 43 H 0.10 0.22 8.04 -51.93 -0.42 -0.20 16 44 H 0.07 0.45 8.12 -51.93 -0.42 0.03 16 45 H 0.07 0.75 8.14 -51.93 -0.42 0.32 16 46 H 0.06 0.71 8.05 -51.93 -0.42 0.29 16 47 H 0.09 1.34 7.00 -51.93 -0.36 0.98 16 LS Contribution 369.14 15.07 5.56 5.56 Total: -1.00 -46.28 369.14 -6.54 -52.82 By element: Atomic # 1 Polarization: 31.32 SS G_CDS: -8.27 Total: 23.05 kcal Atomic # 6 Polarization: 15.45 SS G_CDS: -0.71 Total: 14.74 kcal Atomic # 7 Polarization: -10.70 SS G_CDS: -0.51 Total: -11.21 kcal Atomic # 8 Polarization: -82.34 SS G_CDS: -2.61 Total: -84.95 kcal Total LS contribution 5.56 Total: 5.56 kcal Total: -46.28 -6.54 -52.82 kcal The number of atoms in the molecule is 47 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. REAL300009850808.mol2 48 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 12.557 kcal (2) G-P(sol) polarization free energy of solvation -46.281 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -33.724 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.536 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.816 kcal (6) G-S(sol) free energy of system = (1) + (5) -40.259 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.99 seconds