Wall clock time and date at job start Fri Jan 17 2020 01:20:41 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 * 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 1.21912 * 1 3 3 O 1.21929 * 119.99934 * 2 1 4 4 C 1.50699 * 120.00440 * 180.02562 * 2 1 3 5 5 C 1.53006 * 112.82256 * 9.66207 * 4 2 1 6 6 N 1.46902 * 109.46626 * 50.33540 * 5 4 2 7 7 H 1.00897 * 109.47364 * 60.00010 * 6 5 4 8 8 H 1.00903 * 109.47361 * 299.99599 * 6 5 4 9 9 C 1.46906 * 109.46900 * 180.02562 * 6 5 4 10 10 C 1.50699 * 109.47140 * 180.02562 * 9 6 5 11 11 C 1.38371 * 119.87540 * 269.72528 * 10 9 6 12 12 C 1.37972 * 120.11662 * 179.76785 * 11 10 9 13 13 C 1.39387 * 119.88172 * 0.53009 * 12 11 10 14 Xx 1.57003 * 120.12679 * 179.70335 * 13 12 11 15 14 O 1.41997 * 120.00143 * 180.02562 * 14 13 12 16 15 O 1.42000 * 119.99300 * 0.02562 * 14 13 12 17 16 C 1.39396 * 119.75527 * 359.72166 * 13 12 11 18 17 C 1.37973 * 119.87481 * 0.02562 * 17 13 12 19 18 C 1.53950 * 113.58630 * 140.75540 * 4 2 1 20 19 C 1.53156 * 86.69586 * 139.37372 * 19 4 2 21 20 C 1.52906 * 121.13536 * 100.82004 * 20 19 4 22 21 C 1.53941 * 86.78277 * 100.82334 * 21 20 19 23 22 C 1.52913 * 121.13861 * 209.38340 * 20 19 4 24 23 C 1.52911 * 88.03971 * 335.09960 * 20 19 4 25 24 H 1.09000 * 109.47050 * 290.33716 * 5 4 2 26 25 H 1.08993 * 109.46955 * 170.33887 * 5 4 2 27 26 H 1.09004 * 109.47040 * 300.00066 * 9 6 5 28 27 H 1.09000 * 109.47033 * 60.00018 * 9 6 5 29 28 H 1.08002 * 119.93941 * 0.02562 * 11 10 9 30 29 H 1.08003 * 120.05778 * 180.23140 * 12 11 10 31 30 H 0.96703 * 113.99637 * 180.02562 * 15 14 13 32 31 H 0.96709 * 113.99557 * 180.02562 * 16 14 13 33 32 H 1.08002 * 120.06314 * 179.97438 * 17 13 12 34 33 H 1.08002 * 119.93574 * 179.97438 * 18 17 13 35 34 H 1.08999 * 113.65955 * 253.89288 * 19 4 2 36 35 H 1.09003 * 113.65850 * 24.93724 * 19 4 2 37 36 H 1.09005 * 113.66113 * 215.29624 * 21 20 19 38 37 H 1.08999 * 113.66457 * 346.34775 * 21 20 19 39 38 H 1.09001 * 113.58311 * 270.12742 * 22 21 20 40 39 H 1.09004 * 113.65058 * 139.34610 * 22 21 20 41 40 H 1.08996 * 113.66190 * 13.65203 * 23 20 19 42 41 H 1.08998 * 113.65871 * 144.70530 * 23 20 19 43 42 H 1.08999 * 113.66219 * 270.43049 * 24 20 19 44 43 H 1.08998 * 113.66512 * 139.36649 * 24 20 19 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 1.0655 -2.5141 -0.2378 6 7 0.2300 -2.2744 -1.4221 7 1 0.8209 -2.1340 -2.2278 8 1 -0.3366 -1.4528 -1.2733 9 6 -0.6414 -3.4349 -1.6495 10 6 -1.4981 -3.1893 -2.8648 11 6 -2.7353 -2.5854 -2.7253 12 6 -3.5216 -2.3538 -3.8351 13 6 -3.0726 -2.7394 -5.0971 14 8 -3.5060 -2.8793 -7.6473 15 8 -5.2334 -1.8604 -6.2235 16 6 -1.8277 -3.3521 -5.2310 17 6 -1.0474 -3.5741 -4.1151 18 6 3.2270 -1.2917 -0.8932 19 6 3.9209 -2.0788 0.2225 20 6 4.1105 -3.5927 0.1218 21 6 5.5626 -3.2959 -0.2942 22 6 5.4273 -1.9584 0.4560 23 6 2.9177 -1.4710 1.2035 24 1 0.4272 -2.6657 0.6326 25 1 1.6776 -3.4015 -0.3985 26 1 -0.0297 -4.3227 -1.8101 27 1 -1.2798 -3.5861 -0.7791 28 1 -3.0841 -2.2910 -1.7465 29 1 -4.4855 -1.8790 -3.7256 30 1 -4.1240 -2.6812 -8.3642 31 1 -5.7097 -1.7467 -7.0574 32 1 -1.4751 -3.6533 -6.2064 33 1 -0.0829 -4.0492 -4.2177 34 1 3.1105 -1.8538 -1.8197 35 1 3.6420 -0.2959 -1.0495 36 1 4.0262 -4.1087 1.0782 37 1 3.5161 -4.0567 -0.6652 38 1 5.6932 -3.1810 -1.3703 39 1 6.2920 -3.9732 0.1502 40 1 5.8847 -1.1168 -0.0641 41 1 5.7130 -2.0150 1.5063 42 1 3.2460 -0.5257 1.6354 43 1 2.5543 -2.1764 1.9508 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018642130.mol2 44 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 01:20:41 Heat of formation + Delta-G solvation = 130.547662 kcal Electronic energy + Delta-G solvation = -25639.263471 eV Core-core repulsion = 21810.843372 eV Total energy + Delta-G solvation = -3828.420099 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.98 seconds Orbital eigenvalues (eV) -43.06888 -41.75418 -40.21279 -38.69055 -35.83141 -34.46248 -33.57181 -33.43000 -33.15309 -32.62285 -29.34539 -27.56364 -26.94008 -26.69694 -25.28968 -24.97526 -23.46454 -22.51768 -20.72496 -19.90777 -19.05587 -18.57232 -18.07672 -17.45672 -17.22546 -16.91095 -16.67175 -16.44177 -15.98970 -15.76463 -15.70619 -15.21633 -15.18728 -15.07611 -14.93863 -14.58222 -14.47574 -14.23103 -14.14062 -13.62277 -13.54071 -13.31265 -13.05152 -12.83564 -12.11542 -11.79518 -11.48708 -11.33331 -11.32535 -11.28322 -11.27076 -11.21406 -11.04475 -10.08897 -9.69453 -9.54776 -9.00608 -6.41636 -3.28949 -1.37688 -0.97360 0.36564 1.34987 1.79127 2.18441 2.31031 2.49394 2.65762 2.72256 2.78806 2.85605 2.98343 3.11782 3.19281 3.29559 3.34079 3.51636 3.54020 3.58107 3.61494 3.70933 3.79058 3.80086 3.83970 3.93226 4.03685 4.30275 4.30577 4.32767 4.38809 4.43042 4.46729 4.65364 4.70510 4.76014 4.84924 4.92944 5.03080 5.09374 5.25896 5.35623 5.52828 6.33941 6.52670 8.52931 8.85621 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.502 3.498 3 O -0.644 6.644 4 C -0.192 4.192 5 C 0.039 3.961 6 N -0.503 5.503 7 H 0.415 0.585 8 H 0.440 0.560 9 C 0.047 3.953 10 C -0.148 4.148 11 C -0.045 4.045 12 C -0.105 4.105 13 C 0.328 3.672 14 O -0.651 6.651 15 O -0.644 6.644 16 C -0.108 4.108 17 C -0.054 4.054 18 C -0.090 4.090 19 C -0.110 4.110 20 C -0.119 4.119 21 C -0.140 4.140 22 C -0.129 4.129 23 C -0.085 4.085 24 H 0.127 0.873 25 H 0.117 0.883 26 H 0.138 0.862 27 H 0.144 0.856 28 H 0.174 0.826 29 H 0.180 0.820 30 H 0.342 0.658 31 H 0.343 0.657 32 H 0.179 0.821 33 H 0.170 0.830 34 H 0.057 0.943 35 H 0.107 0.893 36 H 0.086 0.914 37 H 0.061 0.939 38 H 0.079 0.921 39 H 0.068 0.932 40 H 0.071 0.929 41 H 0.084 0.916 42 H 0.100 0.900 43 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.399 -14.643 -0.651 14.724 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 -0.619 6.619 2 C 0.336 3.664 3 O -0.553 6.553 4 C -0.195 4.195 5 C -0.083 4.083 6 N -0.008 5.008 7 H 0.245 0.755 8 H 0.289 0.711 9 C -0.075 4.075 10 C -0.149 4.149 11 C -0.063 4.063 12 C -0.123 4.123 13 C 0.315 3.685 14 O -0.480 6.480 15 O -0.473 6.473 16 C -0.126 4.126 17 C -0.072 4.072 18 C -0.128 4.128 19 C -0.110 4.110 20 C -0.156 4.156 21 C -0.177 4.177 22 C -0.166 4.166 23 C -0.123 4.123 24 H 0.145 0.855 25 H 0.135 0.865 26 H 0.157 0.843 27 H 0.162 0.838 28 H 0.192 0.808 29 H 0.197 0.803 30 H 0.178 0.822 31 H 0.179 0.821 32 H 0.196 0.804 33 H 0.187 0.813 34 H 0.075 0.925 35 H 0.125 0.875 36 H 0.105 0.895 37 H 0.079 0.921 38 H 0.097 0.903 39 H 0.087 0.913 40 H 0.090 0.910 41 H 0.102 0.898 42 H 0.118 0.882 43 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 2.008 -14.673 0.758 14.829 hybrid contribution -1.123 0.361 -2.039 2.356 sum 0.885 -14.312 -1.281 14.397 Atomic orbital electron populations 1.90481 1.17736 1.89087 1.64549 1.17957 0.85816 0.85760 0.76890 1.90806 1.73372 1.32732 1.58415 1.23787 0.96362 0.97930 1.01389 1.23309 0.95574 1.01727 0.87719 1.44708 1.18514 1.19694 1.17895 0.75488 0.71099 1.22366 0.95474 0.89993 0.99698 1.19994 0.96720 1.03748 0.94422 1.21301 0.91594 0.95587 0.97820 1.21720 1.04300 1.00196 0.86066 1.28962 0.79327 0.97643 0.62523 1.93445 1.40803 1.85940 1.27830 1.93454 1.41205 1.86048 1.26580 1.21652 0.89989 0.98308 1.02611 1.21162 0.99735 0.98234 0.88114 1.22704 0.94105 1.01639 0.94314 1.22639 0.95252 0.95302 0.97813 1.22742 0.97351 0.94121 1.01387 1.22809 0.96431 0.97897 1.00565 1.22741 0.95027 0.97831 1.00987 1.22543 0.93595 1.02015 0.94117 0.85497 0.86523 0.84349 0.83803 0.80827 0.80260 0.82215 0.82124 0.80399 0.81282 0.92467 0.87491 0.89547 0.92059 0.90254 0.91338 0.91032 0.89781 0.88186 0.91281 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -6.08 14.96 -20.22 -0.30 -6.39 16 2 C 0.50 3.93 6.98 36.01 0.25 4.18 16 3 O -0.64 -9.26 17.19 -20.23 -0.35 -9.61 16 4 C -0.19 0.16 1.04 -154.67 -0.16 0.00 16 5 C 0.04 -0.33 4.49 -3.82 -0.02 -0.35 16 6 N -0.50 5.82 1.66 -115.05 -0.19 5.63 16 7 H 0.42 -5.62 8.38 -39.29 -0.33 -5.95 16 8 H 0.44 -3.41 5.79 -39.29 -0.23 -3.64 16 9 C 0.05 -0.71 5.50 -4.97 -0.03 -0.74 16 10 C -0.15 1.80 5.36 -104.53 -0.56 1.24 16 11 C -0.04 0.44 9.68 -39.63 -0.38 0.05 16 12 C -0.11 0.61 9.75 -39.25 -0.38 0.23 16 13 C 0.33 -1.00 9.80 -38.72 -0.38 -1.38 16 14 O -0.65 -3.34 17.25 -57.73 -1.00 -4.33 16 15 O -0.64 -3.48 17.25 -57.73 -1.00 -4.47 16 16 C -0.11 0.73 9.75 -39.25 -0.38 0.35 16 17 C -0.05 0.62 9.68 -39.63 -0.38 0.23 16 18 C -0.09 0.14 6.85 -26.16 -0.18 -0.04 16 19 C -0.11 0.24 0.97 -154.58 -0.15 0.09 16 20 C -0.12 0.56 6.89 -26.29 -0.18 0.38 16 21 C -0.14 0.41 8.08 -25.75 -0.21 0.20 16 22 C -0.13 0.14 7.84 -26.28 -0.21 -0.07 16 23 C -0.08 -0.02 6.96 -26.28 -0.18 -0.20 16 24 H 0.13 -1.10 8.14 -51.93 -0.42 -1.52 16 25 H 0.12 -1.36 5.75 -51.93 -0.30 -1.66 16 26 H 0.14 -2.48 8.08 -51.93 -0.42 -2.90 16 27 H 0.14 -2.30 8.08 -51.93 -0.42 -2.72 16 28 H 0.17 -2.05 8.06 -52.49 -0.42 -2.47 16 29 H 0.18 -0.87 7.77 -52.48 -0.41 -1.28 16 30 H 0.34 0.98 8.90 45.56 0.41 1.39 16 31 H 0.34 1.03 8.90 45.56 0.41 1.44 16 32 H 0.18 -1.09 7.77 -52.49 -0.41 -1.50 16 33 H 0.17 -2.53 8.06 -52.49 -0.42 -2.95 16 34 H 0.06 -0.31 7.88 -51.93 -0.41 -0.72 16 35 H 0.11 0.28 7.59 -51.93 -0.39 -0.11 16 36 H 0.09 -0.41 8.14 -51.93 -0.42 -0.83 16 37 H 0.06 -0.44 7.06 -51.93 -0.37 -0.81 16 38 H 0.08 -0.25 8.14 -51.93 -0.42 -0.67 16 39 H 0.07 -0.19 8.14 -51.93 -0.42 -0.61 16 40 H 0.07 0.00 8.14 -51.93 -0.42 -0.42 16 41 H 0.08 -0.07 8.14 -51.93 -0.42 -0.50 16 42 H 0.10 0.40 8.03 -51.93 -0.42 -0.02 16 43 H 0.07 -0.12 8.10 -51.93 -0.42 -0.54 16 LS Contribution 351.00 15.07 5.29 5.29 Total: 0.00 -30.54 351.00 -8.17 -38.71 By element: Atomic # 1 Polarization: -21.91 SS G_CDS: -7.09 Total: -29.00 kcal Atomic # 6 Polarization: 7.71 SS G_CDS: -3.54 Total: 4.18 kcal Atomic # 7 Polarization: 5.82 SS G_CDS: -0.19 Total: 5.63 kcal Atomic # 8 Polarization: -22.16 SS G_CDS: -2.64 Total: -24.80 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -30.54 -8.17 -38.71 kcal The number of atoms in the molecule is 43 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. REAL300018642130.mol2 44 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 169.257 kcal (2) G-P(sol) polarization free energy of solvation -30.542 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 138.715 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.167 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.710 kcal (6) G-S(sol) free energy of system = (1) + (5) 130.548 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.98 seconds