Wall clock time and date at job start Thu Jan 16 2020 23:58:26 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 O 1.42907 * 1 3 3 C 1.35903 * 116.99873 * 2 1 4 4 C 1.38706 * 120.05649 * 0.02562 * 3 2 1 5 5 C 1.38172 * 119.94497 * 179.97438 * 4 3 2 6 6 C 1.38246 * 120.04993 * 359.72565 * 5 4 3 7 7 C 1.38283 * 120.11486 * 0.54432 * 6 5 4 8 8 C 1.50699 * 119.97567 * 179.72597 * 7 6 5 9 9 H 1.09001 * 109.47201 * 159.72750 * 8 7 6 10 10 N 1.46904 * 109.46744 * 39.72904 * 8 7 6 11 11 H 1.00902 * 109.47084 * 55.00467 * 10 8 7 12 12 H 1.00900 * 109.47432 * 295.00056 * 10 8 7 13 13 C 1.46899 * 109.47188 * 174.99860 * 10 8 7 14 14 C 1.50694 * 109.47565 * 179.97438 * 13 10 8 15 15 C 1.37948 * 120.06500 * 260.00448 * 14 13 10 16 16 C 1.38395 * 120.12493 * 179.97438 * 15 14 13 17 17 C 1.38350 * 120.24067 * 0.02562 * 16 15 14 18 18 C 1.37990 * 120.12409 * 359.97438 * 17 16 15 19 19 C 1.39364 * 119.87658 * 0.02562 * 18 17 16 20 Xx 1.57005 * 120.12011 * 180.02562 * 19 18 17 21 20 O 1.41999 * 120.00010 * 179.97438 * 20 19 18 22 21 O 1.42001 * 119.99899 * 359.97170 * 20 19 18 23 22 C 1.50697 * 109.47525 * 279.73269 * 8 7 6 24 23 O 1.21922 * 119.99890 * 270.00270 * 23 8 7 25 24 O 1.21920 * 120.00296 * 89.99385 * 23 8 7 26 25 C 1.38123 * 120.05605 * 359.45672 * 7 6 5 27 26 H 1.08999 * 109.46980 * 59.99823 * 1 2 3 28 27 H 1.09000 * 109.46870 * 179.97438 * 1 2 3 29 28 H 1.08998 * 109.46698 * 299.99650 * 1 2 3 30 29 H 1.08002 * 120.02583 * 359.97438 * 4 3 2 31 30 H 1.07997 * 119.97075 * 180.02562 * 5 4 3 32 31 H 1.08003 * 119.93954 * 180.30035 * 6 5 4 33 32 H 1.09001 * 109.47218 * 59.99699 * 13 10 8 34 33 H 1.09003 * 109.47078 * 300.00196 * 13 10 8 35 34 H 1.08005 * 119.93809 * 359.95073 * 15 14 13 36 35 H 1.08003 * 119.87694 * 179.72332 * 16 15 14 37 36 H 1.08001 * 119.93153 * 179.97438 * 17 16 15 38 37 H 1.08000 * 120.06149 * 179.97438 * 18 17 16 39 38 H 0.96700 * 114.00363 * 179.97438 * 21 20 19 40 39 H 0.96700 * 113.99797 * 180.02562 * 22 20 19 41 40 H 1.08004 * 120.03269 * 180.29436 * 26 7 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 8 1.4291 0.0000 0.0000 3 6 2.0460 1.2109 0.0000 4 6 1.2917 2.3749 0.0005 5 6 1.9214 3.6048 0.0011 6 6 3.3020 3.6757 0.0068 7 6 4.0563 2.5168 0.0006 8 6 5.5611 2.5977 0.0007 9 1 5.9758 1.6528 0.3518 10 7 5.9929 3.6832 0.8914 11 1 5.5976 3.5426 1.8091 12 1 5.6780 4.5674 0.5213 13 6 7.4589 3.6857 0.9851 14 6 7.9021 4.7995 1.8983 15 6 8.3606 5.9874 1.3675 16 6 8.7673 7.0113 2.2051 17 6 8.7172 6.8498 3.5782 18 6 8.2603 5.6658 4.1200 19 6 7.8494 4.6314 3.2813 20 8 6.9095 2.2300 3.0347 21 8 7.2751 3.1138 5.3007 22 6 6.0495 2.8718 -1.3984 23 8 6.3029 1.9444 -2.1482 24 8 6.1911 4.0208 -1.7805 25 6 3.4316 1.2848 0.0001 26 1 -0.3633 0.5139 -0.8900 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 0.2131 2.3199 0.0005 30 1 1.3344 4.5114 0.0019 31 1 3.7923 4.6380 0.0121 32 1 7.8861 3.8375 -0.0062 33 1 7.7991 2.7304 1.3850 34 1 8.4025 6.1184 0.2963 35 1 9.1298 7.9379 1.7851 36 1 9.0363 7.6520 4.2271 37 1 8.2220 5.5407 5.1921 38 1 6.6055 1.4397 3.5017 39 1 6.9410 2.2509 5.5814 40 1 4.0211 0.3799 0.0001 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=WATER REAL300018351486.mol2 41 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 23:58:26 Heat of formation + Delta-G solvation = 63.285402 kcal Electronic energy + Delta-G solvation = -27129.353527 eV Core-core repulsion = 23033.957483 eV Total energy + Delta-G solvation = -4095.396044 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -42.72615 -41.20395 -40.61365 -38.92285 -38.33135 -35.33139 -34.25352 -33.20989 -32.63469 -32.59259 -32.17120 -31.41999 -28.71268 -28.05700 -27.17455 -24.10146 -23.90167 -23.16082 -22.69066 -21.26808 -19.69111 -19.56840 -18.29647 -17.93077 -17.38294 -17.14433 -17.10694 -16.78171 -16.76258 -16.24161 -16.14772 -15.97073 -15.77989 -15.39482 -15.11315 -15.06036 -14.81023 -14.49206 -14.40600 -13.97976 -13.77128 -13.76282 -13.38013 -12.96369 -12.89347 -12.75134 -12.19062 -11.97183 -11.36753 -11.26377 -10.84610 -10.79929 -10.73495 -10.61569 -10.57473 -10.16734 -9.79459 -9.37687 -6.60408 -3.09667 -0.86956 -0.50145 -0.07376 0.24639 0.95814 1.93671 2.08407 2.31299 2.38501 2.57328 2.65265 2.87083 3.05939 3.16998 3.23579 3.48990 3.58485 3.62890 3.70733 3.74514 3.85606 3.90766 3.96525 4.10695 4.16506 4.20005 4.31554 4.36327 4.37021 4.42490 4.49724 4.58858 4.66015 4.78576 4.85035 4.91727 5.07489 5.15014 5.19025 5.25063 5.54452 6.28046 6.35844 6.53588 7.59875 7.82412 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.017 3.983 2 O -0.339 6.339 3 C 0.118 3.882 4 C -0.200 4.200 5 C -0.069 4.069 6 C -0.157 4.157 7 C -0.073 4.073 8 C 0.039 3.961 9 H 0.138 0.862 10 N -0.456 5.456 11 H 0.433 0.567 12 H 0.431 0.569 13 C 0.050 3.950 14 C -0.122 4.122 15 C -0.037 4.037 16 C -0.081 4.081 17 C -0.025 4.025 18 C -0.114 4.114 19 C 0.330 3.670 20 O -0.729 6.729 21 O -0.730 6.730 22 C 0.492 3.508 23 O -0.702 6.702 24 O -0.682 6.682 25 C -0.149 4.149 26 H 0.065 0.935 27 H 0.115 0.885 28 H 0.072 0.928 29 H 0.155 0.845 30 H 0.165 0.835 31 H 0.153 0.847 32 H 0.142 0.858 33 H 0.147 0.853 34 H 0.202 0.798 35 H 0.207 0.793 36 H 0.213 0.787 37 H 0.178 0.822 38 H 0.341 0.659 39 H 0.336 0.664 40 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.478 14.671 10.814 18.233 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 -0.077 4.077 2 O -0.253 6.253 3 C 0.072 3.928 4 C -0.219 4.219 5 C -0.087 4.087 6 C -0.175 4.175 7 C -0.074 4.074 8 C -0.069 4.069 9 H 0.156 0.844 10 N 0.046 4.954 11 H 0.270 0.730 12 H 0.267 0.733 13 C -0.072 4.072 14 C -0.123 4.123 15 C -0.055 4.055 16 C -0.097 4.097 17 C -0.042 4.042 18 C -0.131 4.131 19 C 0.323 3.677 20 O -0.562 6.562 21 O -0.561 6.561 22 C 0.326 3.674 23 O -0.616 6.616 24 O -0.598 6.598 25 C -0.168 4.168 26 H 0.084 0.916 27 H 0.133 0.867 28 H 0.091 0.909 29 H 0.173 0.827 30 H 0.183 0.817 31 H 0.171 0.829 32 H 0.160 0.840 33 H 0.165 0.835 34 H 0.219 0.781 35 H 0.224 0.776 36 H 0.229 0.771 37 H 0.195 0.805 38 H 0.179 0.821 39 H 0.171 0.829 40 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 1.385 15.609 9.673 18.416 hybrid contribution -1.295 -2.773 1.221 3.295 sum 0.089 12.836 10.895 16.837 Atomic orbital electron populations 1.23385 0.76024 1.05705 1.02551 1.86076 1.23814 1.26929 1.88476 1.19127 0.92025 0.85405 0.96239 1.21708 1.01675 0.91933 1.06571 1.21325 0.94103 0.98267 0.94986 1.21160 0.95004 0.97482 1.03883 1.19042 0.91505 0.94238 1.02625 1.23009 0.94983 0.92822 0.96062 0.84419 1.43755 1.15058 1.17979 1.18585 0.73010 0.73281 1.22387 0.78469 1.02658 1.03654 1.20286 1.07887 0.97439 0.86659 1.22124 0.93110 0.86290 1.03953 1.22421 0.93878 1.00956 0.92486 1.22175 0.93157 0.92233 0.96668 1.22257 0.97972 0.88111 1.04778 1.28983 1.02330 0.51810 0.84592 1.93073 1.90940 1.37230 1.34962 1.93397 1.90077 1.33884 1.38694 1.18266 0.77360 0.86403 0.85328 1.90856 1.61167 1.51623 1.57920 1.90750 1.64391 1.26081 1.78561 1.20276 0.92519 0.98158 1.05875 0.91642 0.86674 0.90923 0.82704 0.81707 0.82945 0.84039 0.83541 0.78124 0.77619 0.77071 0.80452 0.82098 0.82930 0.85793 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 0.02 -0.02 9.81 113.37 1.11 1.09 16 2 O -0.34 -2.65 10.50 -92.45 -0.97 -3.62 16 3 C 0.12 0.88 6.69 22.51 0.15 1.03 16 4 C -0.20 -0.34 9.04 22.37 0.20 -0.14 16 5 C -0.07 0.09 10.04 22.26 0.22 0.31 16 6 C -0.16 0.05 9.30 22.28 0.21 0.26 16 7 C -0.07 -0.38 4.83 -19.88 -0.10 -0.47 16 8 C 0.04 0.17 2.52 43.42 0.11 0.28 16 9 H 0.14 0.73 7.95 -2.39 -0.02 0.71 16 10 N -0.46 3.99 1.12 -503.38 -0.56 3.42 16 11 H 0.43 -5.03 6.97 -89.69 -0.63 -5.66 16 12 H 0.43 -5.80 6.47 -89.69 -0.58 -6.38 16 13 C 0.05 -0.44 4.36 85.56 0.37 -0.07 16 14 C -0.12 1.83 5.38 -19.65 -0.11 1.72 16 15 C -0.04 0.80 9.66 22.24 0.21 1.02 16 16 C -0.08 2.07 10.04 22.33 0.22 2.30 16 17 C -0.03 0.61 10.03 22.24 0.22 0.83 16 18 C -0.11 1.79 9.75 22.48 0.22 2.01 16 19 C 0.33 -3.38 9.76 22.82 0.22 -3.15 16 20 O -0.73 -1.55 12.36 -127.47 -1.57 -3.13 16 21 O -0.73 -7.33 17.25 -127.47 -2.20 -9.53 16 22 C 0.49 10.01 6.08 71.23 0.43 10.44 16 23 O -0.70 -24.05 18.00 19.05 0.34 -23.71 16 24 O -0.68 -14.57 16.46 19.06 0.31 -14.26 16 25 C -0.15 -1.39 9.61 22.37 0.21 -1.17 16 26 H 0.06 -0.19 7.66 -2.39 -0.02 -0.21 16 27 H 0.12 -0.48 8.14 -2.39 -0.02 -0.50 16 28 H 0.07 -0.34 7.66 -2.39 -0.02 -0.36 16 29 H 0.16 -0.53 6.30 -2.91 -0.02 -0.55 16 30 H 0.17 -1.31 8.06 -2.91 -0.02 -1.33 16 31 H 0.15 -1.14 6.73 -2.91 -0.02 -1.16 16 32 H 0.14 -0.88 6.59 -2.39 -0.02 -0.90 16 33 H 0.15 -0.59 5.75 -2.39 -0.01 -0.61 16 34 H 0.20 -4.81 8.03 -2.91 -0.02 -4.84 16 35 H 0.21 -6.51 8.06 -2.91 -0.02 -6.53 16 36 H 0.21 -6.44 8.06 -2.91 -0.02 -6.46 16 37 H 0.18 -2.36 7.77 -2.91 -0.02 -2.39 16 38 H 0.34 0.92 8.90 -74.06 -0.66 0.26 16 39 H 0.34 2.64 8.90 -74.06 -0.66 1.98 16 40 H 0.12 1.36 8.04 -2.91 -0.02 1.34 16 Total: 0.00 -64.57 338.63 -3.53 -68.10 By element: Atomic # 1 Polarization: -30.77 SS G_CDS: -2.81 Total: -33.58 kcal Atomic # 6 Polarization: 12.37 SS G_CDS: 3.93 Total: 16.30 kcal Atomic # 7 Polarization: 3.99 SS G_CDS: -0.56 Total: 3.42 kcal Atomic # 8 Polarization: -50.15 SS G_CDS: -4.09 Total: -54.24 kcal Total: -64.57 -3.53 -68.10 kcal The number of atoms in the molecule is 40 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. REAL300018351486.mol2 41 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 131.389 kcal (2) G-P(sol) polarization free energy of solvation -64.574 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 66.815 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.529 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -68.103 kcal (6) G-S(sol) free energy of system = (1) + (5) 63.285 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds