Wall clock time and date at job start Thu Jan 16 2020 23:28:43 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 1.50700 * 1 3 3 C 1.38209 * 120.00250 * 2 1 4 4 C 1.38260 * 120.00092 * 180.30571 * 3 2 1 5 5 C 1.38212 * 119.99650 * 359.45889 * 4 3 2 6 6 C 1.38254 * 120.00319 * 0.26336 * 5 4 3 7 7 C 1.50700 * 120.00271 * 179.97438 * 6 5 4 8 8 N 1.46907 * 109.46938 * 25.00096 * 7 6 5 9 9 H 1.00894 * 109.46711 * 294.99758 * 8 7 6 10 10 H 1.00901 * 109.46978 * 54.99908 * 8 7 6 11 11 C 1.46898 * 109.46535 * 175.00032 * 8 7 6 12 12 C 1.50708 * 109.46757 * 179.97438 * 11 8 7 13 13 C 1.37954 * 120.05827 * 259.72984 * 12 11 8 14 14 C 1.38399 * 120.11560 * 179.72304 * 13 12 11 15 15 C 1.38347 * 120.24413 * 0.54804 * 14 13 12 16 16 C 1.37994 * 120.12293 * 359.72346 * 15 14 13 17 17 C 1.39364 * 119.87681 * 0.02562 * 16 15 14 18 Xx 1.57001 * 120.12129 * 180.02562 * 17 16 15 19 18 O 1.42000 * 120.00084 * 179.97438 * 18 17 16 20 19 O 1.42005 * 119.99997 * 359.97401 * 18 17 16 21 20 C 1.50700 * 109.47381 * 264.99958 * 7 6 5 22 21 O 1.21919 * 119.99844 * 109.99713 * 21 7 6 23 22 O 1.21920 * 119.99951 * 290.00036 * 21 7 6 24 23 C 1.38216 * 119.99725 * 0.02562 * 6 5 4 25 24 C 1.50706 * 119.99819 * 179.97438 * 24 6 5 26 25 H 1.09000 * 109.46767 * 270.23662 * 1 2 3 27 26 H 1.09004 * 109.47240 * 30.23169 * 1 2 3 28 27 H 1.08995 * 109.47480 * 150.23331 * 1 2 3 29 28 H 1.08004 * 120.00239 * 0.04262 * 3 2 1 30 29 H 1.08002 * 120.00476 * 179.74522 * 4 3 2 31 30 H 1.07999 * 119.99941 * 180.27784 * 5 4 3 32 31 H 1.08997 * 109.47107 * 144.99750 * 7 6 5 33 32 H 1.09001 * 109.47448 * 299.99400 * 11 8 7 34 33 H 1.08997 * 109.47620 * 60.00386 * 11 8 7 35 34 H 1.07992 * 119.94295 * 359.97438 * 13 12 11 36 35 H 1.07999 * 119.87523 * 180.27619 * 14 13 12 37 36 H 1.08004 * 119.93581 * 179.74987 * 15 14 13 38 37 H 1.08005 * 120.05812 * 179.97438 * 16 15 14 39 38 H 0.96700 * 114.00168 * 180.02562 * 19 18 17 40 39 H 0.96694 * 114.00153 * 179.97438 * 20 18 17 41 40 H 1.08990 * 109.46945 * 90.00098 * 25 24 6 42 41 H 1.09001 * 109.46746 * 209.99737 * 25 24 6 43 42 H 1.08996 * 109.46909 * 329.99403 * 25 24 6 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 1.5070 0.0000 0.0000 3 6 2.1981 1.1969 0.0000 4 6 3.5807 1.1969 -0.0064 5 6 4.2717 -0.0001 -0.0015 6 6 3.5804 -1.1974 0.0043 7 6 4.3338 -2.5026 0.0091 8 7 5.6664 -2.2965 0.5922 9 1 6.2019 -1.6814 -0.0017 10 1 5.5726 -1.8827 1.5077 11 6 6.3556 -3.5887 0.7071 12 6 7.7228 -3.3774 1.3048 13 6 8.8357 -3.3462 0.4901 14 6 10.0913 -3.1465 1.0371 15 6 10.2390 -2.9883 2.4035 16 6 9.1332 -3.0234 3.2283 17 6 7.8659 -3.2190 2.6824 18 8 5.3137 -3.4582 3.0564 19 8 6.7524 -3.0967 5.0182 20 6 4.4763 -3.0056 -1.4043 21 8 5.5693 -3.0043 -1.9445 22 8 3.4986 -3.4137 -2.0075 23 6 2.1982 -1.1973 0.0047 24 6 1.4447 -2.5025 0.0104 25 1 -0.3633 0.0042 1.0277 26 1 -0.3634 0.8879 -0.5174 27 1 -0.3634 -0.8920 -0.5102 28 1 1.6582 2.1323 0.0007 29 1 4.1208 2.1321 -0.0105 30 1 5.3517 -0.0002 -0.0019 31 1 3.7871 -3.2355 0.6023 32 1 5.7770 -4.2533 1.3488 33 1 6.4569 -4.0357 -0.2818 34 1 8.7266 -3.4738 -0.5766 35 1 10.9594 -3.1183 0.3952 36 1 11.2216 -2.8368 2.8254 37 1 9.2498 -2.9002 4.2949 38 1 4.5997 -3.4676 3.7085 39 1 5.9202 -3.1358 5.5091 40 1 1.2633 -2.8127 1.0394 41 1 0.4921 -2.3742 -0.5037 42 1 2.0336 -3.2642 -0.5004 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018080957.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:28:43 Heat of formation + Delta-G solvation = 114.762939 kcal Electronic energy + Delta-G solvation = -27427.278573 eV Core-core repulsion = 23497.259335 eV Total energy + Delta-G solvation = -3930.019238 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 1.65 seconds Orbital eigenvalues (eV) -42.78225 -41.28274 -39.92656 -38.36962 -34.85543 -34.62719 -34.14551 -33.48344 -33.09785 -32.85363 -32.60010 -29.35637 -27.99467 -27.55190 -26.96829 -24.54339 -23.54226 -22.45369 -21.85979 -20.99008 -19.55921 -19.04661 -17.86897 -17.78756 -17.36114 -16.89182 -16.60812 -16.43524 -16.11518 -15.91087 -15.64940 -15.33107 -15.27337 -15.00256 -14.92611 -14.81783 -14.52804 -14.23848 -13.95136 -13.69304 -13.54803 -13.53996 -13.32070 -13.25027 -12.80681 -12.65055 -11.91342 -11.81565 -11.67674 -11.45305 -11.32528 -11.26600 -10.28473 -10.14077 -9.76084 -9.64369 -9.52898 -9.06921 -6.68508 -3.54156 -1.27857 -1.00246 0.19146 0.37109 0.84168 1.43037 2.00476 2.37517 2.56315 2.71796 2.80722 2.88222 3.02112 3.06135 3.08171 3.26097 3.38417 3.60487 3.75480 3.82698 3.86308 3.90304 4.00054 4.04708 4.10792 4.14511 4.19099 4.27668 4.30278 4.30946 4.42375 4.48863 4.64506 4.70044 4.74202 4.89494 4.98506 5.03202 5.16731 5.34015 5.47455 5.57788 5.73736 6.00042 6.11690 6.39251 8.32125 8.59408 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.121 4.121 2 C -0.078 4.078 3 C -0.110 4.110 4 C -0.112 4.112 5 C -0.137 4.137 6 C -0.092 4.092 7 C 0.000 4.000 8 N -0.472 5.472 9 H 0.416 0.584 10 H 0.417 0.583 11 C 0.043 3.957 12 C -0.126 4.126 13 C -0.050 4.050 14 C -0.105 4.105 15 C -0.051 4.051 16 C -0.112 4.112 17 C 0.319 3.681 18 O -0.711 6.711 19 O -0.617 6.617 20 C 0.502 3.498 21 O -0.671 6.671 22 O -0.622 6.622 23 C -0.043 4.043 24 C -0.144 4.144 25 H 0.073 0.927 26 H 0.068 0.932 27 H 0.076 0.924 28 H 0.127 0.873 29 H 0.127 0.873 30 H 0.110 0.890 31 H 0.140 0.860 32 H 0.160 0.840 33 H 0.161 0.839 34 H 0.183 0.817 35 H 0.167 0.833 36 H 0.174 0.826 37 H 0.179 0.821 38 H 0.342 0.658 39 H 0.347 0.653 40 H 0.067 0.933 41 H 0.075 0.925 42 H 0.102 0.898 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.184 3.386 7.985 13.377 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 -0.177 4.177 2 C -0.078 4.078 3 C -0.128 4.128 4 C -0.130 4.130 5 C -0.155 4.155 6 C -0.093 4.093 7 C -0.106 4.106 8 N 0.034 4.966 9 H 0.249 0.751 10 H 0.252 0.748 11 C -0.079 4.079 12 C -0.127 4.127 13 C -0.068 4.068 14 C -0.123 4.123 15 C -0.069 4.069 16 C -0.130 4.130 17 C 0.307 3.693 18 O -0.543 6.543 19 O -0.446 6.446 20 C 0.332 3.668 21 O -0.588 6.588 22 O -0.530 6.530 23 C -0.043 4.043 24 C -0.199 4.199 25 H 0.092 0.908 26 H 0.087 0.913 27 H 0.094 0.906 28 H 0.145 0.855 29 H 0.145 0.855 30 H 0.128 0.872 31 H 0.158 0.842 32 H 0.177 0.823 33 H 0.178 0.822 34 H 0.200 0.800 35 H 0.185 0.815 36 H 0.191 0.809 37 H 0.197 0.803 38 H 0.180 0.820 39 H 0.184 0.816 40 H 0.086 0.914 41 H 0.093 0.907 42 H 0.120 0.880 Dipole moment (debyes) X Y Z Total from point charges 11.200 2.962 6.618 13.342 hybrid contribution -1.550 0.527 1.923 2.525 sum 9.649 3.489 8.540 13.350 Atomic orbital electron populations 1.20909 0.90637 1.03523 1.02630 1.19864 0.96553 0.92262 0.99126 1.21133 0.94207 0.97786 0.99680 1.20977 0.94419 0.97514 1.00070 1.20654 0.98586 0.92491 1.03794 1.19092 0.94048 0.91582 1.04578 1.24101 0.79703 0.99671 1.07128 1.43997 1.17013 1.16470 1.19097 0.75072 0.74828 1.22654 0.89926 0.86491 1.08814 1.20404 0.97787 1.07132 0.87393 1.21779 0.88618 0.95403 1.00966 1.21919 0.98733 0.96018 0.95600 1.21627 0.96825 0.96232 0.92237 1.21881 0.85708 1.00033 1.05359 1.28997 0.62244 1.03830 0.74257 1.93162 1.32161 1.96828 1.32170 1.93441 1.25917 1.98210 1.27065 1.17833 0.87576 0.78794 0.82619 1.90769 1.31837 1.67315 1.68843 1.90838 1.43935 1.54901 1.63363 1.19480 0.91906 0.95855 0.97080 1.21251 1.01502 0.95049 1.02138 0.90828 0.91270 0.90575 0.85515 0.85475 0.87218 0.84202 0.82310 0.82158 0.80019 0.81533 0.80915 0.80343 0.82047 0.81624 0.91416 0.90672 0.87987 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -0.12 -0.08 9.60 36.01 0.35 0.26 16 2 C -0.08 -0.19 5.88 -104.63 -0.62 -0.81 16 3 C -0.11 -0.15 9.70 -39.58 -0.38 -0.54 16 4 C -0.11 -0.06 10.05 -39.58 -0.40 -0.46 16 5 C -0.14 -0.04 9.16 -39.58 -0.36 -0.40 16 6 C -0.09 -0.20 4.95 -104.62 -0.52 -0.72 16 7 C 0.00 0.00 1.90 -70.01 -0.13 -0.13 16 8 N -0.47 1.94 0.89 -110.45 -0.10 1.84 16 9 H 0.42 -2.29 6.53 -39.30 -0.26 -2.55 16 10 H 0.42 -2.33 6.83 -39.29 -0.27 -2.60 16 11 C 0.04 -0.18 4.27 -4.97 -0.02 -0.20 16 12 C -0.13 0.80 5.38 -104.29 -0.56 0.24 16 13 C -0.05 0.41 9.66 -39.63 -0.38 0.03 16 14 C -0.11 1.01 10.04 -39.48 -0.40 0.61 16 15 C -0.05 0.48 10.03 -39.63 -0.40 0.08 16 16 C -0.11 0.76 9.75 -39.25 -0.38 0.38 16 17 C 0.32 -1.52 9.76 -38.73 -0.38 -1.90 16 18 O -0.71 0.52 12.36 -57.73 -0.71 -0.19 16 19 O -0.62 -1.22 17.25 -57.73 -1.00 -2.22 16 20 C 0.50 4.33 6.71 36.01 0.24 4.57 16 21 O -0.67 -6.52 15.23 -20.22 -0.31 -6.83 16 22 O -0.62 -8.66 15.78 -20.23 -0.32 -8.98 16 23 C -0.04 -0.15 5.88 -104.62 -0.62 -0.76 16 24 C -0.14 -0.48 8.80 36.01 0.32 -0.16 16 25 H 0.07 -0.03 8.14 -51.93 -0.42 -0.45 16 26 H 0.07 -0.01 8.09 -51.93 -0.42 -0.43 16 27 H 0.08 0.07 5.95 -51.93 -0.31 -0.24 16 28 H 0.13 -0.06 8.06 -52.48 -0.42 -0.48 16 29 H 0.13 -0.21 8.06 -52.49 -0.42 -0.64 16 30 H 0.11 -0.36 6.41 -52.49 -0.34 -0.70 16 31 H 0.14 0.13 6.94 -51.93 -0.36 -0.23 16 32 H 0.16 -0.45 5.75 -51.93 -0.30 -0.74 16 33 H 0.16 -0.38 5.87 -51.93 -0.31 -0.69 16 34 H 0.18 -1.63 8.03 -52.49 -0.42 -2.05 16 35 H 0.17 -1.92 8.06 -52.49 -0.42 -2.35 16 36 H 0.17 -2.03 8.06 -52.48 -0.42 -2.45 16 37 H 0.18 -1.15 7.77 -52.48 -0.41 -1.56 16 38 H 0.34 -0.42 8.90 45.56 0.41 -0.01 16 39 H 0.35 -0.04 8.90 45.56 0.41 0.37 16 40 H 0.07 0.08 8.14 -51.93 -0.42 -0.34 16 41 H 0.07 0.22 5.95 -51.93 -0.31 -0.09 16 42 H 0.10 0.61 4.52 -51.93 -0.23 0.37 16 LS Contribution 337.99 15.07 5.09 5.09 Total: 0.00 -21.41 337.99 -7.64 -29.05 By element: Atomic # 1 Polarization: -12.20 SS G_CDS: -5.65 Total: -17.85 kcal Atomic # 6 Polarization: 4.73 SS G_CDS: -4.64 Total: 0.09 kcal Atomic # 7 Polarization: 1.94 SS G_CDS: -0.10 Total: 1.84 kcal Atomic # 8 Polarization: -15.88 SS G_CDS: -2.34 Total: -18.22 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -21.41 -7.64 -29.05 kcal The number of atoms in the molecule is 42 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. REAL300018080957.mol2 43 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 143.813 kcal (2) G-P(sol) polarization free energy of solvation -21.414 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 122.399 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.636 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -29.050 kcal (6) G-S(sol) free energy of system = (1) + (5) 114.763 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.65 seconds