Wall clock time and date at job start Fri Jan 17 2020 01:03:44 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 1.53001 * 1 3 3 C 1.53004 * 109.46627 * 2 1 4 4 C 1.52999 * 109.47026 * 240.00775 * 2 1 3 5 5 O 1.42893 * 109.47179 * 119.99949 * 2 1 3 6 6 C 1.42897 * 113.99910 * 60.00895 * 5 2 1 7 7 H 1.08996 * 112.85066 * 18.79632 * 6 5 2 8 8 C 1.53784 * 113.68663 * 247.52967 * 6 5 2 9 9 C 1.53786 * 87.08185 * 220.00760 * 8 6 5 10 10 H 1.08999 * 113.68502 * 270.87475 * 9 8 6 11 11 N 1.46899 * 113.61302 * 139.98542 * 9 8 6 12 12 H 1.00900 * 109.47317 * 327.49670 * 11 9 8 13 13 H 1.00900 * 109.46991 * 207.50177 * 11 9 8 14 14 C 1.46893 * 109.47530 * 87.50318 * 11 9 8 15 15 C 1.50699 * 109.47496 * 179.97438 * 14 11 9 16 16 C 1.38369 * 119.87600 * 89.99456 * 15 14 11 17 17 C 1.37975 * 120.12026 * 180.02562 * 16 15 14 18 18 C 1.39388 * 119.88107 * 0.02562 * 17 16 15 19 Xx 1.56999 * 120.12485 * 179.97438 * 18 17 16 20 19 O 1.41993 * 119.99887 * 0.02562 * 19 18 17 21 20 O 1.42002 * 119.99686 * 180.02562 * 19 18 17 22 21 C 1.39393 * 119.75404 * 0.02562 * 18 17 16 23 22 C 1.37974 * 119.87499 * 0.02562 * 22 18 17 24 23 C 1.53779 * 87.08011 * 25.43326 * 9 8 6 25 24 H 1.08992 * 113.61405 * 89.19924 * 24 9 8 26 25 C 1.52999 * 113.61134 * 220.01952 * 24 9 8 27 26 C 1.50704 * 109.46981 * 184.99897 * 26 24 9 28 27 O 1.21932 * 119.99755 * 0.02562 * 27 26 24 29 28 O 1.21917 * 120.00177 * 179.97438 * 27 26 24 30 29 H 1.08994 * 109.47358 * 299.99195 * 1 2 3 31 30 H 1.08996 * 109.47500 * 60.00285 * 1 2 3 32 31 H 1.09005 * 109.46532 * 179.97438 * 1 2 3 33 32 H 1.08998 * 109.47185 * 180.02562 * 3 2 1 34 33 H 1.08999 * 109.47258 * 300.00463 * 3 2 1 35 34 H 1.09002 * 109.46825 * 60.00074 * 3 2 1 36 35 H 1.09005 * 109.47054 * 299.99177 * 4 2 1 37 36 H 1.08996 * 109.47846 * 59.99152 * 4 2 1 38 37 H 1.09004 * 109.46897 * 180.02562 * 4 2 1 39 38 H 1.09002 * 113.61659 * 105.46085 * 8 6 5 40 39 H 1.08999 * 113.61659 * 334.55735 * 8 6 5 41 40 H 1.09004 * 109.47193 * 59.99487 * 14 11 9 42 41 H 1.09000 * 109.47118 * 299.99926 * 14 11 9 43 42 H 1.08006 * 119.94138 * 0.03028 * 16 15 14 44 43 H 1.08005 * 120.06271 * 179.72499 * 17 16 15 45 44 H 0.96701 * 114.00053 * 179.97438 * 20 19 18 46 45 H 0.96700 * 113.99762 * 180.02562 * 21 19 18 47 46 H 1.08002 * 120.06489 * 180.02562 * 22 18 17 48 47 H 1.08009 * 119.93895 * 179.97438 * 23 22 18 49 48 H 1.08994 * 109.47227 * 304.99884 * 26 24 9 50 49 H 1.08999 * 109.47320 * 65.00657 * 26 24 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 2.0399 1.4426 0.0000 4 6 2.0400 -0.7211 -1.2493 5 8 2.0063 -0.6736 1.1667 6 6 1.5849 -2.0355 1.2643 7 1 1.2525 -2.4451 0.3105 8 6 0.6071 -2.2981 2.4219 9 6 1.3670 -3.6135 2.6613 10 1 0.9758 -4.4554 2.0900 11 7 1.5623 -3.9300 4.0824 12 1 1.6639 -3.0739 4.6068 13 1 2.3936 -4.4914 4.1908 14 6 0.3995 -4.6754 4.5825 15 6 0.6001 -5.0006 6.0402 16 6 0.1607 -4.1171 7.0103 17 6 0.3423 -4.4095 8.3464 18 6 0.9701 -5.5971 8.7183 19 8 0.7298 -5.0308 11.2346 20 8 1.8206 -7.1457 10.6128 21 6 1.4117 -6.4830 7.7368 22 6 1.2259 -6.1799 6.4036 23 6 2.5840 -2.9378 2.0077 24 1 3.2171 -2.4012 2.7141 25 6 3.3770 -3.8648 1.0843 26 6 4.6098 -3.1503 0.5935 27 8 4.8336 -2.0058 0.9498 28 8 5.3839 -3.7169 -0.1589 29 1 -0.3634 0.5137 0.8900 30 1 -0.3634 0.5138 -0.8900 31 1 -0.3632 -1.0277 -0.0005 32 1 3.1299 1.4427 -0.0005 33 1 1.6765 1.9564 -0.8899 34 1 1.6765 1.9563 0.8900 35 1 1.6767 -1.7488 -1.2494 36 1 1.6766 -0.2073 -2.1393 37 1 3.1300 -0.7215 -1.2491 38 1 -0.4239 -2.4422 2.0985 39 1 0.6990 -1.5854 3.2414 40 1 0.2898 -5.6002 4.0160 41 1 -0.4986 -4.0690 4.4654 42 1 -0.3253 -3.1970 6.7211 43 1 0.0029 -3.7172 9.1027 44 1 0.9030 -5.3251 12.1394 45 1 1.9041 -7.2662 11.5686 46 1 1.8984 -7.4048 8.0193 47 1 1.5680 -6.8654 5.6423 48 1 3.6701 -4.7600 1.6327 49 1 2.7575 -4.1466 0.2330 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300018555491.mol2 50 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 01:03:44 Heat of formation + Delta-G solvation = 23.115106 kcal Electronic energy + Delta-G solvation = -30243.609235 eV Core-core repulsion = 25908.999221 eV Total energy + Delta-G solvation = -4334.610013 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.204 amu Computer time = 1.30 seconds Orbital eigenvalues (eV) -42.51387 -41.04455 -39.56520 -39.32939 -37.09365 -34.76633 -33.81200 -33.23869 -32.91654 -32.71514 -32.60416 -30.96855 -28.48359 -28.19349 -27.28350 -25.11736 -24.70290 -24.39071 -22.85482 -21.38506 -20.94278 -19.98687 -19.36044 -18.35178 -17.99380 -17.11305 -16.87985 -16.67046 -16.30805 -16.21838 -16.05994 -15.93955 -15.67757 -15.65766 -15.31537 -15.29729 -14.99777 -14.70836 -14.50843 -14.42291 -14.17299 -13.66406 -13.42160 -13.35385 -13.25698 -13.01146 -12.85155 -12.67672 -12.61028 -12.55776 -12.30210 -12.24933 -12.02310 -11.57292 -11.40219 -11.30131 -11.22065 -10.86695 -10.75884 -10.31137 -10.23621 -10.13703 -10.10142 -9.41465 -6.69358 -2.85679 -0.92650 -0.39449 1.07237 1.90224 2.58603 2.71377 2.73065 2.88842 3.06111 3.11171 3.20380 3.32477 3.34194 3.56084 3.68307 3.73111 3.88430 3.91381 3.96390 4.03754 4.14498 4.22183 4.26671 4.33791 4.36958 4.44049 4.50203 4.56518 4.60561 4.64020 4.67042 4.69619 4.73672 4.80120 4.85772 4.87919 4.93901 4.97141 4.99497 5.04882 5.07390 5.07794 5.09348 5.20386 5.35041 5.38531 5.42248 6.26663 6.44639 6.57991 8.30446 8.48308 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.107 3.893 3 C -0.142 4.142 4 C -0.175 4.175 5 O -0.370 6.370 6 C 0.040 3.960 7 H 0.088 0.912 8 C -0.138 4.138 9 C 0.053 3.947 10 H 0.204 0.796 11 N -0.494 5.494 12 H 0.441 0.559 13 H 0.442 0.558 14 C 0.054 3.946 15 C -0.107 4.107 16 C -0.014 4.014 17 C -0.121 4.121 18 C 0.326 3.674 19 O -0.749 6.749 20 O -0.753 6.753 21 C -0.124 4.124 22 C -0.018 4.018 23 C -0.105 4.105 24 H 0.100 0.900 25 C -0.161 4.161 26 C 0.448 3.552 27 O -0.720 6.720 28 O -0.776 6.776 29 H 0.078 0.922 30 H 0.065 0.935 31 H 0.078 0.922 32 H 0.027 0.973 33 H 0.080 0.920 34 H 0.074 0.926 35 H 0.063 0.937 36 H 0.074 0.926 37 H 0.013 0.987 38 H 0.136 0.864 39 H 0.129 0.871 40 H 0.185 0.815 41 H 0.188 0.812 42 H 0.230 0.770 43 H 0.168 0.832 44 H 0.334 0.666 45 H 0.333 0.667 46 H 0.165 0.835 47 H 0.224 0.776 48 H 0.101 0.899 49 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.844 -4.105 5.825 25.846 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 -0.219 4.219 2 C 0.068 3.932 3 C -0.199 4.199 4 C -0.232 4.232 5 O -0.289 6.289 6 C -0.018 4.018 7 H 0.105 0.895 8 C -0.175 4.175 9 C -0.050 4.050 10 H 0.221 0.779 11 N 0.012 4.988 12 H 0.276 0.724 13 H 0.277 0.723 14 C -0.066 4.066 15 C -0.108 4.108 16 C -0.031 4.031 17 C -0.139 4.139 18 C 0.321 3.679 19 O -0.581 6.581 20 O -0.584 6.584 21 C -0.141 4.141 22 C -0.035 4.035 23 C -0.124 4.124 24 H 0.118 0.882 25 C -0.200 4.200 26 C 0.288 3.712 27 O -0.636 6.636 28 O -0.697 6.697 29 H 0.097 0.903 30 H 0.084 0.916 31 H 0.097 0.903 32 H 0.047 0.953 33 H 0.099 0.901 34 H 0.093 0.907 35 H 0.082 0.918 36 H 0.093 0.907 37 H 0.033 0.967 38 H 0.154 0.846 39 H 0.147 0.853 40 H 0.203 0.797 41 H 0.205 0.795 42 H 0.247 0.753 43 H 0.186 0.814 44 H 0.169 0.831 45 H 0.168 0.832 46 H 0.182 0.818 47 H 0.241 0.759 48 H 0.119 0.881 49 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -24.868 -3.549 4.160 25.462 hybrid contribution 1.899 -0.674 2.748 3.407 sum -22.969 -4.223 6.908 24.354 Atomic orbital electron populations 1.22364 0.92178 1.03713 1.03596 1.21503 0.94845 0.92256 0.84560 1.21792 1.00275 0.94569 1.03273 1.22439 0.99738 1.01334 0.99720 1.88081 1.75150 1.23801 1.41913 1.23782 0.95718 0.83063 0.99262 0.89460 1.24025 1.00729 0.93444 0.99332 1.24587 0.97772 1.02975 0.79673 0.77895 1.44235 1.19050 1.21104 1.14390 0.72417 0.72275 1.22844 0.90335 1.05213 0.88232 1.20425 0.99173 0.94339 0.96862 1.21990 0.95692 1.01985 0.83481 1.22174 0.98697 0.94233 0.98756 1.29192 1.05728 0.96825 0.36184 1.93354 1.86672 1.51751 1.26315 1.93360 1.87524 1.54511 1.23036 1.22139 1.01322 1.02067 0.88593 1.21956 0.94488 0.97932 0.89135 1.23156 0.95126 0.95639 0.98515 0.88173 1.22202 0.97459 0.99788 1.00520 1.19786 0.86474 0.85357 0.79536 1.90663 1.81293 1.24583 1.67109 1.90662 1.56462 1.74014 1.48555 0.90295 0.91586 0.90281 0.95321 0.90142 0.90687 0.91809 0.90717 0.96727 0.84587 0.85321 0.79719 0.79480 0.75350 0.81439 0.83145 0.83207 0.81767 0.75920 0.88097 0.90530 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 C -0.16 1.25 8.38 71.98 0.60 1.85 16 2 C 0.11 0.27 1.11 -10.79 -0.01 0.26 16 3 C -0.14 -0.72 8.84 71.98 0.64 -0.08 16 4 C -0.17 -1.53 8.38 71.98 0.60 -0.93 16 5 O -0.37 -1.06 10.00 -148.98 -1.49 -2.55 16 6 C 0.04 -0.41 2.37 31.12 0.07 -0.33 16 7 H 0.09 -0.73 5.30 -2.39 -0.01 -0.74 16 8 C -0.14 4.31 7.57 31.12 0.24 4.54 16 9 C 0.05 -1.98 3.27 45.44 0.15 -1.83 16 10 H 0.20 -8.87 7.99 -2.39 -0.02 -8.89 16 11 N -0.49 24.49 1.80 -492.86 -0.89 23.60 16 12 H 0.44 -22.94 8.26 -89.69 -0.74 -23.68 16 13 H 0.44 -22.44 8.69 -89.69 -0.78 -23.22 16 14 C 0.05 -2.94 5.45 85.56 0.47 -2.47 16 15 C -0.11 4.74 5.36 -19.80 -0.11 4.64 16 16 C -0.01 0.55 9.68 22.24 0.22 0.77 16 17 C -0.12 2.65 9.75 22.48 0.22 2.87 16 18 C 0.33 -3.64 9.80 22.83 0.22 -3.42 16 19 O -0.75 -11.45 17.25 -127.47 -2.20 -13.65 16 20 O -0.75 -11.97 17.25 -127.47 -2.20 -14.17 16 21 C -0.12 2.58 9.75 22.49 0.22 2.80 16 22 C -0.02 0.66 9.68 22.24 0.22 0.88 16 23 C -0.11 1.23 2.75 -10.27 -0.03 1.20 16 24 H 0.10 -0.62 7.67 -2.39 -0.02 -0.64 16 25 C -0.16 -0.73 5.62 29.85 0.17 -0.56 16 26 C 0.45 14.83 8.06 71.24 0.57 15.40 16 27 O -0.72 -28.68 16.65 19.02 0.32 -28.37 16 28 O -0.78 -36.47 18.00 19.06 0.34 -36.13 16 29 H 0.08 -0.82 8.14 -2.39 -0.02 -0.84 16 30 H 0.07 -0.45 8.14 -2.39 -0.02 -0.47 16 31 H 0.08 -1.00 7.02 -2.38 -0.02 -1.01 16 32 H 0.03 0.37 8.14 -2.39 -0.02 0.35 16 33 H 0.08 0.15 8.14 -2.39 -0.02 0.13 16 34 H 0.07 0.12 8.14 -2.39 -0.02 0.10 16 35 H 0.06 0.36 6.24 -2.38 -0.01 0.35 16 36 H 0.07 0.40 8.14 -2.39 -0.02 0.38 16 37 H 0.01 0.29 8.14 -2.38 -0.02 0.27 16 38 H 0.14 -5.00 8.14 -2.39 -0.02 -5.01 16 39 H 0.13 -4.39 7.88 -2.39 -0.02 -4.41 16 40 H 0.19 -10.85 8.05 -2.38 -0.02 -10.87 16 41 H 0.19 -11.12 8.08 -2.39 -0.02 -11.14 16 42 H 0.23 -10.98 8.06 -2.91 -0.02 -11.00 16 43 H 0.17 -2.86 7.77 -2.91 -0.02 -2.88 16 44 H 0.33 4.45 8.90 -74.06 -0.66 3.79 16 45 H 0.33 4.60 8.90 -74.06 -0.66 3.95 16 46 H 0.17 -2.53 7.77 -2.91 -0.02 -2.55 16 47 H 0.22 -10.15 8.06 -2.91 -0.02 -10.17 16 48 H 0.10 -0.33 8.14 -2.39 -0.02 -0.35 16 49 H 0.08 0.23 7.84 -2.39 -0.02 0.21 16 Total: 0.00 -149.12 402.56 -4.92 -154.04 By element: Atomic # 1 Polarization: -105.10 SS G_CDS: -3.26 Total: -108.37 kcal Atomic # 6 Polarization: 21.13 SS G_CDS: 4.46 Total: 25.58 kcal Atomic # 7 Polarization: 24.49 SS G_CDS: -0.89 Total: 23.60 kcal Atomic # 8 Polarization: -89.64 SS G_CDS: -5.23 Total: -94.86 kcal Total: -149.12 -4.92 -154.04 kcal The number of atoms in the molecule is 49 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. REAL300018555491.mol2 50 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 177.157 kcal (2) G-P(sol) polarization free energy of solvation -149.120 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 28.037 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.921 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -154.042 kcal (6) G-S(sol) free energy of system = (1) + (5) 23.115 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.30 seconds