Wall clock time and date at job start Thu Jan 16 2020 23:59:33 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 O 2 2 C 1.21926 * 1 3 3 O 1.21923 * 119.99740 * 2 1 4 4 C 1.50701 * 120.00318 * 180.02562 * 2 1 3 5 5 C 1.52996 * 109.47456 * 89.99167 * 4 2 1 6 6 C 1.53008 * 109.46864 * 63.97209 * 5 4 2 7 7 C 1.53176 * 109.54274 * 66.35069 * 6 5 4 8 8 C 1.53086 * 109.16382 * 176.84498 * 7 6 5 9 9 O 1.42896 * 109.41796 * 302.38980 * 8 7 6 10 10 C 1.42901 * 114.09777 * 61.15787 * 9 8 7 11 11 C 1.53096 * 109.41291 * 298.84506 * 10 9 8 12 12 N 1.46903 * 109.46594 * 329.99414 * 4 2 1 13 13 H 1.00905 * 109.47333 * 53.89044 * 12 4 2 14 14 H 1.00896 * 109.46840 * 173.89287 * 12 4 2 15 15 C 1.46901 * 109.46969 * 293.88960 * 12 4 2 16 16 C 1.50702 * 109.46972 * 180.02562 * 15 12 4 17 17 C 1.38366 * 119.87520 * 269.72374 * 16 15 12 18 18 C 1.37978 * 120.12204 * 179.76287 * 17 16 15 19 19 C 1.39393 * 119.87581 * 0.53069 * 18 17 16 20 Xx 1.56995 * 120.12376 * 179.69690 * 19 18 17 21 20 O 1.41993 * 120.00276 * 180.02562 * 20 19 18 22 21 O 1.42009 * 119.99873 * 0.02980 * 20 19 18 23 22 C 1.39390 * 119.75410 * 359.72667 * 19 18 17 24 23 C 1.37973 * 119.88103 * 359.97438 * 23 19 18 25 24 H 1.08996 * 109.47030 * 210.00007 * 4 2 1 26 25 H 1.09005 * 109.47388 * 303.97870 * 5 4 2 27 26 H 1.08991 * 109.47600 * 183.97297 * 5 4 2 28 27 H 1.09002 * 109.61616 * 306.12788 * 6 5 4 29 28 H 1.09007 * 109.52446 * 296.75359 * 7 6 5 30 29 H 1.09004 * 109.52335 * 56.93798 * 7 6 5 31 30 H 1.09006 * 109.47835 * 182.40572 * 8 7 6 32 31 H 1.09004 * 109.47913 * 62.37762 * 8 7 6 33 32 H 1.08999 * 109.48746 * 178.86310 * 10 9 8 34 33 H 1.09000 * 109.49079 * 58.82999 * 10 9 8 35 34 H 1.08994 * 109.52293 * 297.69913 * 11 10 9 36 35 H 1.09001 * 109.52201 * 177.51226 * 11 10 9 37 36 H 1.09004 * 109.47146 * 299.99727 * 15 12 4 38 37 H 1.08998 * 109.47531 * 60.00549 * 15 12 4 39 38 H 1.08003 * 119.94282 * 0.02562 * 17 16 15 40 39 H 1.08003 * 120.06472 * 180.23599 * 18 17 16 41 40 H 0.96700 * 114.00324 * 180.02562 * 21 20 19 42 41 H 0.96703 * 113.99758 * 179.97438 * 22 20 19 43 42 H 1.07998 * 120.05833 * 180.02562 * 23 19 18 44 43 H 1.07999 * 119.93907 * 180.02562 * 24 23 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 2.2277 -1.7463 -1.4432 6 6 3.1368 -0.7282 -2.1348 7 6 4.5232 -0.7541 -1.4840 8 6 5.4477 0.2097 -2.2324 9 8 5.5066 -0.1626 -3.6108 10 6 4.2468 -0.1111 -4.2834 11 6 3.2741 -1.0878 -3.6174 12 7 1.1789 -2.3291 0.6916 13 1 0.2599 -2.3787 0.2781 14 1 1.6357 -3.2245 0.6045 15 6 1.0581 -1.9772 2.1127 16 6 0.2442 -3.0281 2.8230 17 6 -1.1295 -2.8902 2.9152 18 6 -1.8801 -3.8517 3.5600 19 6 -1.2509 -4.9579 4.1288 20 8 -1.4550 -7.1773 5.4490 21 8 -3.5093 -5.9157 4.9615 22 6 0.1338 -5.0889 4.0375 23 6 0.8740 -4.1245 3.3850 24 1 2.9252 -1.1749 0.5133 25 1 1.2794 -1.8082 -1.9772 26 1 2.7099 -2.7237 -1.4445 27 1 2.7079 0.2694 -2.0397 28 1 4.4422 -0.4456 -0.4417 29 1 4.9309 -1.7637 -1.5354 30 1 6.4474 0.1636 -1.8004 31 1 5.0608 1.2251 -2.1463 32 1 4.3813 -0.3884 -5.3290 33 1 3.8441 0.9000 -4.2244 34 1 3.6565 -2.1041 -3.7118 35 1 2.2996 -1.0179 -4.1008 36 1 2.0510 -1.9238 2.5595 37 1 0.5647 -1.0099 2.2069 38 1 -1.6155 -2.0306 2.4779 39 1 -2.9527 -3.7451 3.6281 40 1 -2.0588 -7.7958 5.8827 41 1 -3.9442 -6.6379 5.4353 42 1 0.6263 -5.9442 4.4760 43 1 1.9468 -4.2253 3.3133 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 REAL300018353252.mol2 44 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 23:59:33 Heat of formation + Delta-G solvation = -2.802104 kcal Electronic energy + Delta-G solvation = -26140.356469 eV Core-core repulsion = 22115.697839 eV Total energy + Delta-G solvation = -4024.658630 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -42.42143 -40.92040 -40.06957 -38.63455 -36.18506 -35.07439 -33.50984 -33.16705 -32.96817 -32.61324 -32.03098 -30.72130 -27.22023 -26.48498 -24.50865 -24.44198 -23.74900 -22.70082 -21.45023 -20.57971 -19.48033 -18.50441 -17.78020 -17.05308 -16.94517 -16.86169 -16.73069 -16.34928 -16.25648 -15.92537 -15.73255 -15.67813 -15.40258 -15.32893 -15.07849 -15.00242 -14.61380 -14.38351 -13.81369 -13.59737 -13.52418 -13.20196 -13.06978 -12.75640 -12.68448 -12.21554 -11.96020 -11.40765 -11.34987 -11.29735 -11.20006 -10.93767 -10.81184 -10.51063 -10.48590 -10.31629 -10.29490 -9.81030 -6.67508 -2.93330 -0.97457 -0.45295 1.04020 1.83090 2.55123 2.67661 2.70881 2.96023 3.03148 3.07727 3.18647 3.25978 3.43502 3.49583 3.70922 3.77928 3.86880 3.90360 4.07004 4.17399 4.18752 4.22039 4.29933 4.37191 4.43670 4.46754 4.49139 4.51815 4.52907 4.63516 4.72137 4.74000 4.80220 4.84504 4.91300 4.98016 4.98400 5.04166 5.14751 5.19359 5.48151 6.25308 6.29206 6.47509 7.95427 8.09041 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.475 3.525 3 O -0.706 6.706 4 C -0.015 4.015 5 C -0.115 4.115 6 C -0.094 4.094 7 C -0.140 4.140 8 C 0.048 3.952 9 O -0.403 6.403 10 C 0.050 3.950 11 C -0.143 4.143 12 N -0.470 5.470 13 H 0.435 0.565 14 H 0.448 0.552 15 C 0.052 3.948 16 C -0.103 4.103 17 C -0.027 4.027 18 C -0.116 4.116 19 C 0.333 3.667 20 O -0.737 6.737 21 O -0.752 6.752 22 C -0.107 4.107 23 C -0.005 4.005 24 H 0.163 0.837 25 H 0.079 0.921 26 H 0.138 0.862 27 H 0.044 0.956 28 H 0.084 0.916 29 H 0.100 0.900 30 H 0.106 0.894 31 H 0.029 0.971 32 H 0.103 0.897 33 H 0.032 0.968 34 H 0.094 0.906 35 H 0.074 0.926 36 H 0.188 0.812 37 H 0.121 0.879 38 H 0.194 0.806 39 H 0.167 0.833 40 H 0.336 0.664 41 H 0.333 0.667 42 H 0.183 0.817 43 H 0.239 0.761 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.542 -8.122 -0.538 11.799 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 -0.630 6.630 2 C 0.311 3.689 3 O -0.620 6.620 4 C -0.122 4.122 5 C -0.153 4.153 6 C -0.114 4.114 7 C -0.177 4.177 8 C -0.029 4.029 9 O -0.322 6.322 10 C -0.027 4.027 11 C -0.181 4.181 12 N 0.034 4.966 13 H 0.270 0.730 14 H 0.285 0.715 15 C -0.070 4.070 16 C -0.104 4.104 17 C -0.045 4.045 18 C -0.134 4.134 19 C 0.327 3.673 20 O -0.569 6.569 21 O -0.584 6.584 22 C -0.124 4.124 23 C -0.022 4.022 24 H 0.180 0.820 25 H 0.097 0.903 26 H 0.156 0.844 27 H 0.062 0.938 28 H 0.103 0.897 29 H 0.118 0.882 30 H 0.124 0.876 31 H 0.047 0.953 32 H 0.121 0.879 33 H 0.051 0.949 34 H 0.112 0.888 35 H 0.093 0.907 36 H 0.205 0.795 37 H 0.139 0.861 38 H 0.211 0.789 39 H 0.184 0.816 40 H 0.171 0.829 41 H 0.168 0.832 42 H 0.200 0.800 43 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges 9.475 -6.445 -1.232 11.526 hybrid contribution -2.517 -1.539 1.252 3.204 sum 6.959 -7.984 0.020 10.591 Atomic orbital electron populations 1.90810 1.18639 1.90425 1.63102 1.18712 0.86169 0.87534 0.76481 1.90870 1.74156 1.35729 1.61244 1.24372 0.99247 0.90644 0.97914 1.21865 1.01694 1.01158 0.90537 1.21111 0.95978 0.99225 0.95044 1.22227 0.93966 1.01465 1.00057 1.22730 1.01633 0.97018 0.81474 1.87899 1.31138 1.89294 1.23883 1.22702 0.84318 0.98324 0.97315 1.22186 0.99933 1.00899 0.95090 1.43707 1.20820 1.17905 1.14143 0.73035 0.71484 1.22454 1.07623 0.98971 0.77998 1.20154 0.93102 0.96155 1.00961 1.21663 0.92922 0.95769 0.94104 1.21896 1.05659 0.88917 0.96917 1.29092 0.78000 0.68506 0.91671 1.93360 1.33100 1.49255 1.81202 1.93391 1.39829 1.45139 1.80024 1.22157 0.86504 1.03633 1.00110 1.21900 1.02660 0.86844 0.90784 0.82013 0.90254 0.84422 0.93754 0.89728 0.88203 0.87614 0.95301 0.87873 0.94933 0.88787 0.90708 0.79477 0.86092 0.78914 0.81613 0.82920 0.83181 0.80011 0.74468 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 -0.71 -9.73 16.52 19.04 0.31 -9.41 16 2 C 0.48 3.32 5.43 71.24 0.39 3.70 16 3 O -0.71 -15.18 16.91 19.05 0.32 -14.86 16 4 C -0.02 0.25 2.24 44.17 0.10 0.35 16 5 C -0.12 1.82 4.36 30.60 0.13 1.96 16 6 C -0.09 0.42 2.12 -10.67 -0.02 0.40 16 7 C -0.14 0.97 5.13 30.68 0.16 1.13 16 8 C 0.05 0.03 6.84 72.01 0.49 0.52 16 9 O -0.40 -1.75 10.77 -148.98 -1.60 -3.35 16 10 C 0.05 0.06 6.84 72.01 0.49 0.55 16 11 C -0.14 0.65 5.42 30.68 0.17 0.82 16 12 N -0.47 14.91 1.51 -499.46 -0.75 14.16 16 13 H 0.44 -13.09 7.95 -89.69 -0.71 -13.80 16 14 H 0.45 -19.90 8.58 -89.70 -0.77 -20.67 16 15 C 0.05 -1.59 5.22 85.56 0.45 -1.15 16 16 C -0.10 3.04 5.36 -19.80 -0.11 2.94 16 17 C -0.03 0.59 9.68 22.24 0.22 0.81 16 18 C -0.12 1.41 9.75 22.49 0.22 1.63 16 19 C 0.33 -2.09 9.80 22.83 0.22 -1.86 16 20 O -0.74 -11.93 17.25 -127.47 -2.20 -14.13 16 21 O -0.75 -13.99 17.25 -127.47 -2.20 -16.19 16 22 C -0.11 1.88 9.75 22.48 0.22 2.10 16 23 C 0.00 0.15 9.68 22.24 0.22 0.37 16 24 H 0.16 -3.41 6.44 -2.39 -0.02 -3.42 16 25 H 0.08 -1.07 8.14 -2.38 -0.02 -1.09 16 26 H 0.14 -3.71 8.13 -2.39 -0.02 -3.73 16 27 H 0.04 0.33 6.42 -2.39 -0.02 0.32 16 28 H 0.08 -0.71 6.69 -2.38 -0.02 -0.73 16 29 H 0.10 -1.26 8.14 -2.39 -0.02 -1.28 16 30 H 0.11 -0.28 8.14 -2.38 -0.02 -0.30 16 31 H 0.03 0.15 8.14 -2.39 -0.02 0.13 16 32 H 0.10 -0.14 8.14 -2.39 -0.02 -0.16 16 33 H 0.03 0.15 8.14 -2.39 -0.02 0.13 16 34 H 0.09 -0.81 8.14 -2.39 -0.02 -0.83 16 35 H 0.07 -0.33 8.14 -2.39 -0.02 -0.35 16 36 H 0.19 -7.20 8.04 -2.38 -0.02 -7.22 16 37 H 0.12 -2.54 6.76 -2.39 -0.02 -2.56 16 38 H 0.19 -4.50 8.06 -2.91 -0.02 -4.52 16 39 H 0.17 -1.23 7.77 -2.91 -0.02 -1.25 16 40 H 0.34 4.64 8.90 -74.06 -0.66 3.98 16 41 H 0.33 5.23 8.90 -74.06 -0.66 4.57 16 42 H 0.18 -2.83 7.77 -2.91 -0.02 -2.85 16 43 H 0.24 -9.96 8.06 -2.91 -0.02 -9.98 16 Total: 0.00 -89.19 351.45 -5.93 -95.12 By element: Atomic # 1 Polarization: -62.45 SS G_CDS: -3.15 Total: -65.60 kcal Atomic # 6 Polarization: 10.92 SS G_CDS: 3.34 Total: 14.26 kcal Atomic # 7 Polarization: 14.91 SS G_CDS: -0.75 Total: 14.16 kcal Atomic # 8 Polarization: -52.57 SS G_CDS: -5.36 Total: -57.93 kcal Total: -89.19 -5.93 -95.12 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. REAL300018353252.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 92.313 kcal (2) G-P(sol) polarization free energy of solvation -89.188 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 3.125 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.927 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.116 kcal (6) G-S(sol) free energy of system = (1) + (5) -2.802 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds