Wall clock time and date at job start Thu Jan 16 2020 23:32:54 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 C 1.52998 * 1 3 3 N 1.46900 * 109.47100 * 2 1 4 4 H 1.00902 * 109.47269 * 174.99496 * 3 2 1 5 5 H 1.00900 * 109.47429 * 54.99860 * 3 2 1 6 6 C 1.46902 * 109.47276 * 294.99694 * 3 2 1 7 7 C 1.50702 * 109.47083 * 179.97438 * 6 3 2 8 8 C 1.37949 * 120.06163 * 259.99721 * 7 6 3 9 9 C 1.38394 * 120.11684 * 179.70263 * 8 7 6 10 10 C 1.38347 * 120.25067 * 0.27905 * 9 8 7 11 11 C 1.37995 * 120.11853 * 359.97438 * 10 9 8 12 12 C 1.39379 * 119.87584 * 0.02562 * 11 10 9 13 Xx 1.56995 * 120.11865 * 179.97438 * 12 11 10 14 13 O 1.42000 * 120.00491 * 0.02562 * 13 12 11 15 14 O 1.41999 * 120.00100 * 179.97438 * 13 12 11 16 15 C 1.52998 * 109.47179 * 119.99683 * 2 1 3 17 16 C 1.52998 * 109.47064 * 60.00130 * 16 2 1 18 17 C 1.50699 * 109.47376 * 185.00122 * 17 16 2 19 18 C 1.38241 * 119.99831 * 269.72462 * 18 17 16 20 19 C 1.38238 * 119.99384 * 179.76639 * 19 18 17 21 20 C 1.38228 * 120.00119 * 0.50659 * 20 19 18 22 21 C 1.38232 * 120.00452 * 359.74825 * 21 20 19 23 22 C 1.38233 * 119.99883 * 90.00387 * 18 17 16 24 23 C 1.50694 * 109.47392 * 180.02562 * 16 2 1 25 24 O 1.21919 * 120.00340 * 120.00243 * 24 16 2 26 25 O 1.21926 * 120.00213 * 300.00036 * 24 16 2 27 26 H 1.09002 * 109.47357 * 300.00144 * 1 2 3 28 27 H 1.09007 * 109.46785 * 60.00148 * 1 2 3 29 28 H 1.09003 * 109.47293 * 179.97438 * 1 2 3 30 29 H 1.08996 * 109.47372 * 240.00291 * 2 1 3 31 30 H 1.09006 * 109.46523 * 60.00276 * 6 3 2 32 31 H 1.08999 * 109.46875 * 300.00131 * 6 3 2 33 32 H 1.08002 * 119.94382 * 359.97438 * 8 7 6 34 33 H 1.08011 * 119.87385 * 180.25875 * 9 8 7 35 34 H 1.07992 * 119.94338 * 179.97438 * 10 9 8 36 35 H 1.07994 * 120.06424 * 180.02562 * 11 10 9 37 36 H 0.96693 * 114.00613 * 180.02562 * 14 13 12 38 37 H 0.96697 * 114.00151 * 180.02562 * 15 13 12 39 38 H 1.09002 * 109.47117 * 300.00320 * 16 2 1 40 39 H 1.09008 * 109.47470 * 305.00253 * 17 16 2 41 40 H 1.09005 * 109.47044 * 64.99828 * 17 16 2 42 41 H 1.07996 * 119.99551 * 0.02562 * 19 18 17 43 42 H 1.07999 * 119.99149 * 180.23104 * 20 19 18 44 43 H 1.08003 * 119.99839 * 179.72299 * 21 20 19 45 44 H 1.07998 * 120.00485 * 179.97438 * 22 21 20 46 45 H 1.08000 * 120.00353 * 359.97438 * 23 18 17 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 7 2.0196 1.3850 0.0000 4 1 3.0252 1.3862 0.0830 5 1 1.6173 1.8840 0.7792 6 6 1.6311 2.0418 -1.2553 7 6 2.1329 3.4628 -1.2549 8 6 1.2755 4.4984 -0.9461 9 6 1.7366 5.8032 -0.9394 10 6 3.0571 6.0773 -1.2477 11 6 3.9222 5.0496 -1.5633 12 6 3.4633 3.7336 -1.5715 13 8 5.7985 2.8382 -2.2466 14 8 3.9723 1.2201 -1.9374 15 6 2.0400 -0.7212 1.2493 16 6 1.5300 -2.1637 1.2493 17 6 1.9286 -2.8374 2.5370 18 6 3.1319 -3.5129 2.6200 19 6 3.4997 -4.1268 3.8027 20 6 2.6596 -4.0741 4.8991 21 6 1.4540 -3.4031 4.8146 22 6 1.0885 -2.7848 3.6335 23 6 3.5469 -0.7206 1.2496 24 8 4.1562 -0.1927 2.1642 25 8 4.1570 -1.2483 0.3353 26 1 -0.3634 0.5139 0.8900 27 1 -0.3633 0.5139 -0.8901 28 1 -0.3634 -1.0277 -0.0005 29 1 1.8933 -0.5138 -0.8900 30 1 0.5447 2.0405 -1.3448 31 1 2.0658 1.5027 -2.0970 32 1 0.2436 4.2901 -0.7047 33 1 1.0628 6.6107 -0.6930 34 1 3.4116 7.0974 -1.2415 35 1 4.9530 5.2645 -1.8034 36 1 6.3231 2.0529 -2.4541 37 1 4.6472 0.5677 -2.1695 38 1 1.6766 -0.2073 2.1392 39 1 0.4436 -2.1651 1.1597 40 1 1.9647 -2.7027 0.4075 41 1 3.7863 -3.5574 1.7620 42 1 4.4414 -4.6514 3.8686 43 1 2.9450 -4.5576 5.8218 44 1 0.7974 -3.3623 5.6711 45 1 0.1466 -2.2605 3.5674 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018090496.mol2 46 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 23:32:54 Heat of formation + Delta-G solvation = 84.187016 kcal Electronic energy + Delta-G solvation = -29211.109422 eV Core-core repulsion = 25124.226694 eV Total energy + Delta-G solvation = -4086.882728 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.173 amu Computer time = 1.38 seconds Orbital eigenvalues (eV) -42.42109 -40.88577 -40.03786 -39.10655 -35.86554 -34.87202 -33.77595 -33.18169 -32.56705 -32.30481 -31.82632 -31.79696 -29.49069 -27.89375 -25.88216 -24.07471 -23.53496 -23.25625 -22.83373 -22.20624 -20.28515 -19.59806 -18.41569 -18.00287 -17.40948 -17.19606 -17.01808 -16.75569 -16.16797 -15.97336 -15.93492 -15.77752 -15.64678 -15.53714 -15.10953 -14.91079 -14.54392 -14.41048 -14.27077 -14.02328 -13.78620 -13.68724 -13.49037 -13.34187 -13.13936 -12.76890 -12.66631 -12.51775 -12.18631 -11.88228 -11.73791 -11.40263 -11.21006 -10.83181 -10.79562 -10.32913 -10.20500 -10.19798 -9.85482 -9.67099 -9.48066 -6.63511 -3.01228 -0.86983 -0.50092 0.39879 0.46439 1.04307 1.95641 2.30641 2.61119 2.73334 2.82015 3.01823 3.08125 3.18997 3.35701 3.47217 3.61126 3.71133 3.76019 3.86612 3.91268 3.95231 4.02954 4.09908 4.14619 4.21081 4.23789 4.31454 4.40082 4.46886 4.55980 4.58987 4.61150 4.63484 4.76986 4.81609 4.82887 4.86245 4.91499 5.01267 5.10371 5.17301 5.18384 5.32335 5.51871 5.58214 5.70727 6.11869 6.14822 6.39816 8.15642 8.34971 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.174 4.174 2 C 0.064 3.936 3 N -0.496 5.496 4 H 0.418 0.582 5 H 0.435 0.565 6 C 0.044 3.956 7 C -0.129 4.129 8 C -0.021 4.021 9 C -0.082 4.082 10 C -0.035 4.035 11 C -0.132 4.132 12 C 0.313 3.687 13 O -0.771 6.771 14 O -0.694 6.694 15 C -0.155 4.155 16 C -0.054 4.054 17 C -0.094 4.094 18 C -0.136 4.136 19 C -0.144 4.144 20 C -0.134 4.134 21 C -0.126 4.126 22 C -0.114 4.114 23 C 0.472 3.528 24 O -0.742 6.742 25 O -0.720 6.720 26 H 0.111 0.889 27 H 0.117 0.883 28 H 0.098 0.902 29 H 0.112 0.888 30 H 0.214 0.786 31 H 0.134 0.866 32 H 0.243 0.757 33 H 0.214 0.786 34 H 0.201 0.799 35 H 0.159 0.841 36 H 0.326 0.674 37 H 0.338 0.662 38 H 0.102 0.898 39 H 0.130 0.870 40 H 0.053 0.947 41 H 0.083 0.917 42 H 0.116 0.884 43 H 0.140 0.860 44 H 0.154 0.846 45 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.288 19.124 -3.532 31.115 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 -0.231 4.231 2 C -0.040 4.040 3 N 0.010 4.990 4 H 0.251 0.749 5 H 0.269 0.731 6 C -0.076 4.076 7 C -0.129 4.129 8 C -0.038 4.038 9 C -0.099 4.099 10 C -0.052 4.052 11 C -0.150 4.150 12 C 0.306 3.694 13 O -0.602 6.602 14 O -0.528 6.528 15 C -0.176 4.176 16 C -0.092 4.092 17 C -0.095 4.095 18 C -0.154 4.154 19 C -0.162 4.162 20 C -0.152 4.152 21 C -0.143 4.143 22 C -0.132 4.132 23 C 0.310 3.690 24 O -0.661 6.661 25 O -0.636 6.636 26 H 0.129 0.871 27 H 0.135 0.865 28 H 0.117 0.883 29 H 0.130 0.870 30 H 0.230 0.770 31 H 0.152 0.848 32 H 0.259 0.741 33 H 0.231 0.769 34 H 0.218 0.782 35 H 0.177 0.823 36 H 0.160 0.840 37 H 0.176 0.824 38 H 0.120 0.880 39 H 0.148 0.852 40 H 0.072 0.928 41 H 0.101 0.899 42 H 0.134 0.866 43 H 0.157 0.843 44 H 0.172 0.828 45 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -24.979 20.102 -3.447 32.248 hybrid contribution 3.903 -2.330 -0.556 4.579 sum -21.077 17.772 -4.004 27.858 Atomic orbital electron populations 1.22616 0.85604 1.07693 1.07182 1.22905 1.00662 0.79106 1.01303 1.44368 1.21259 1.15979 1.17352 0.74870 0.73056 1.22852 1.08416 0.88593 0.87759 1.20735 0.85834 0.99315 1.07042 1.22402 1.00537 0.87880 0.92952 1.22551 0.95311 0.99122 0.92906 1.22130 0.91838 0.97736 0.93503 1.22225 1.05341 0.86360 1.01063 1.29228 0.71640 0.62700 1.05838 1.93342 1.42641 1.29019 1.95148 1.92878 1.31633 1.33299 1.94985 1.22507 0.98771 0.98194 0.98109 1.20494 1.02806 0.92167 0.93713 1.20085 0.94207 0.97639 0.97521 1.21178 0.97291 0.99095 0.97860 1.21328 1.00281 1.00631 0.93944 1.21437 0.95185 1.00221 0.98338 1.21568 0.96616 0.97197 0.98952 1.21404 1.00371 0.99634 0.91750 1.19037 0.89294 0.78164 0.82492 1.90721 1.73051 1.57558 1.44780 1.90720 1.72557 1.55762 1.44600 0.87075 0.86457 0.88342 0.86972 0.76961 0.84845 0.74064 0.76901 0.78169 0.82329 0.84013 0.82420 0.87977 0.85239 0.92804 0.89911 0.86619 0.84266 0.82827 0.81867 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.17 4.02 8.63 71.98 0.62 4.64 16 2 C 0.06 -0.60 1.99 44.91 0.09 -0.51 16 3 N -0.50 7.45 1.42 -495.57 -0.70 6.75 16 4 H 0.42 -0.42 5.84 -89.69 -0.52 -0.94 16 5 H 0.43 -11.13 8.59 -89.69 -0.77 -11.90 16 6 C 0.04 -0.97 4.37 85.56 0.37 -0.59 16 7 C -0.13 2.71 5.38 -19.65 -0.11 2.60 16 8 C -0.02 0.67 9.66 22.24 0.21 0.88 16 9 C -0.08 2.51 10.04 22.33 0.22 2.73 16 10 C -0.03 0.80 10.03 22.24 0.22 1.03 16 11 C -0.13 1.46 9.75 22.49 0.22 1.68 16 12 C 0.31 -2.16 9.76 22.83 0.22 -1.94 16 13 O -0.77 -17.90 17.25 -127.47 -2.20 -20.10 16 14 O -0.69 -8.72 12.39 -127.47 -1.58 -10.30 16 15 C -0.15 -0.92 1.99 -11.54 -0.02 -0.94 16 16 C -0.05 -0.35 4.59 29.85 0.14 -0.21 16 17 C -0.09 -1.30 4.84 -19.87 -0.10 -1.39 16 18 C -0.14 -3.04 8.86 22.27 0.20 -2.85 16 19 C -0.14 -2.71 10.05 22.27 0.22 -2.49 16 20 C -0.13 -1.65 10.05 22.27 0.22 -1.43 16 21 C -0.13 -0.97 10.05 22.27 0.22 -0.74 16 22 C -0.11 -0.77 9.70 22.27 0.22 -0.56 16 23 C 0.47 13.20 4.35 71.23 0.31 13.51 16 24 O -0.74 -29.12 17.98 19.06 0.34 -28.77 16 25 O -0.72 -27.15 17.59 19.04 0.33 -26.81 16 26 H 0.11 -3.16 8.14 -2.39 -0.02 -3.18 16 27 H 0.12 -3.62 6.40 -2.38 -0.02 -3.64 16 28 H 0.10 -1.97 6.32 -2.39 -0.02 -1.98 16 29 H 0.11 -0.31 8.03 -2.39 -0.02 -0.33 16 30 H 0.21 -7.79 6.14 -2.38 -0.01 -7.80 16 31 H 0.13 -1.68 5.72 -2.39 -0.01 -1.69 16 32 H 0.24 -10.60 8.03 -2.91 -0.02 -10.62 16 33 H 0.21 -8.03 8.06 -2.90 -0.02 -8.06 16 34 H 0.20 -5.59 8.06 -2.91 -0.02 -5.62 16 35 H 0.16 -0.80 7.77 -2.91 -0.02 -0.82 16 36 H 0.33 7.60 8.90 -74.06 -0.66 6.94 16 37 H 0.34 6.63 8.90 -74.06 -0.66 5.97 16 38 H 0.10 0.20 8.12 -2.39 -0.02 0.18 16 39 H 0.13 -0.73 6.12 -2.38 -0.01 -0.75 16 40 H 0.05 0.68 7.92 -2.38 -0.02 0.66 16 41 H 0.08 2.43 8.05 -2.91 -0.02 2.41 16 42 H 0.12 2.00 8.06 -2.91 -0.02 1.97 16 43 H 0.14 0.99 8.06 -2.91 -0.02 0.97 16 44 H 0.15 0.07 8.06 -2.91 -0.02 0.05 16 45 H 0.16 -0.51 8.06 -2.91 -0.02 -0.53 16 Total: 0.00 -101.23 368.05 -3.28 -104.51 By element: Atomic # 1 Polarization: -35.73 SS G_CDS: -2.97 Total: -38.71 kcal Atomic # 6 Polarization: 9.93 SS G_CDS: 3.49 Total: 13.42 kcal Atomic # 7 Polarization: 7.45 SS G_CDS: -0.70 Total: 6.75 kcal Atomic # 8 Polarization: -82.88 SS G_CDS: -3.10 Total: -85.98 kcal Total: -101.23 -3.28 -104.51 kcal The number of atoms in the molecule is 45 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. REAL300018090496.mol2 46 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 188.698 kcal (2) G-P(sol) polarization free energy of solvation -101.232 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.467 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.280 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.511 kcal (6) G-S(sol) free energy of system = (1) + (5) 84.187 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.38 seconds