Wall clock time and date at job start Fri Jan 17 2020 01:21:21 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 1.53004 * 1 3 3 C 1.52996 * 109.54167 * 2 1 4 4 O 1.42925 * 109.50582 * 120.10970 * 2 1 3 5 5 C 1.42927 * 114.21795 * 119.93455 * 4 2 1 6 6 C 1.52996 * 109.54794 * 180.13453 * 5 4 2 7 7 N 1.46898 * 109.47018 * 65.00013 * 6 5 4 8 8 H 1.00903 * 109.47370 * 300.00191 * 7 6 5 9 9 H 1.00903 * 109.47128 * 59.99935 * 7 6 5 10 10 C 1.46897 * 109.47131 * 180.02562 * 7 6 5 11 11 C 1.50700 * 109.47433 * 180.02562 * 10 7 6 12 12 C 1.37958 * 120.06284 * 259.72978 * 11 10 7 13 13 C 1.38395 * 120.12196 * 179.72070 * 12 11 10 14 14 C 1.38349 * 120.24195 * 0.54532 * 13 12 11 15 15 C 1.37997 * 120.12301 * 359.73296 * 14 13 12 16 16 C 1.39362 * 119.87769 * 359.97438 * 15 14 13 17 Xx 1.57006 * 120.12227 * 180.02562 * 16 15 14 18 17 O 1.41997 * 120.00067 * 179.97438 * 17 16 15 19 18 O 1.41995 * 119.99789 * 359.97288 * 17 16 15 20 19 C 1.53151 * 109.36759 * 60.06156 * 5 4 2 21 20 C 1.53782 * 108.73970 * 300.93507 * 20 5 4 22 21 C 1.53278 * 109.50803 * 239.89232 * 2 1 3 23 22 C 1.50705 * 109.93610 * 60.34785 * 22 2 1 24 23 O 1.21917 * 119.99468 * 89.07007 * 23 22 2 25 24 O 1.21914 * 120.00060 * 269.07519 * 23 22 2 26 25 C 1.53330 * 108.80141 * 299.91593 * 22 2 1 27 26 C 1.53151 * 109.36954 * 300.21145 * 5 4 2 28 27 H 1.08997 * 109.46919 * 303.54547 * 1 2 3 29 28 H 1.08996 * 109.46736 * 63.54944 * 1 2 3 30 29 H 1.09000 * 109.46751 * 183.54506 * 1 2 3 31 30 H 1.08995 * 109.47440 * 180.10415 * 3 2 1 32 31 H 1.08997 * 109.47451 * 300.10811 * 3 2 1 33 32 H 1.09006 * 109.46819 * 60.10712 * 3 2 1 34 33 H 1.09004 * 109.47216 * 305.00279 * 6 5 4 35 34 H 1.09000 * 109.47148 * 185.00167 * 6 5 4 36 35 H 1.09004 * 109.47588 * 299.99709 * 10 7 6 37 36 H 1.08995 * 109.47240 * 59.99956 * 10 7 6 38 37 H 1.07995 * 119.93377 * 359.97438 * 12 11 10 39 38 H 1.07995 * 119.87799 * 180.27896 * 13 12 11 40 39 H 1.08005 * 119.93744 * 179.74809 * 14 13 12 41 40 H 1.08000 * 120.05666 * 179.97438 * 15 14 13 42 41 H 0.96697 * 113.99880 * 179.97438 * 18 17 16 43 42 H 0.96703 * 113.99792 * 179.97438 * 19 17 16 44 43 H 1.09003 * 109.54213 * 60.80109 * 20 5 4 45 44 H 1.09002 * 109.54696 * 181.07552 * 20 5 4 46 45 H 1.08998 * 109.66316 * 240.71941 * 21 20 5 47 46 H 1.09002 * 109.54887 * 120.41265 * 21 20 5 48 47 H 1.08993 * 109.58318 * 62.95330 * 26 22 2 49 48 H 1.08998 * 109.58824 * 183.23929 * 26 22 2 50 49 H 1.08999 * 109.54373 * 178.92530 * 27 5 4 51 50 H 1.09002 * 109.54318 * 299.19157 * 27 5 4 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 2.0418 1.4418 0.0000 4 8 2.0073 -0.6758 1.1654 5 6 2.8162 -1.8213 0.8890 6 6 3.2640 -2.4614 2.2045 7 7 2.0909 -2.9789 2.9214 8 1 1.4540 -2.2209 3.1159 9 1 1.6267 -3.6704 2.3518 10 6 2.5208 -3.5929 4.1848 11 6 1.3175 -4.1245 4.9200 12 6 0.7680 -3.4024 5.9592 13 6 -0.3406 -3.8867 6.6315 14 6 -0.8969 -5.1017 6.2734 15 6 -0.3519 -5.8350 5.2392 16 6 0.7607 -5.3493 4.5548 17 8 2.5184 -5.6810 2.6809 18 8 0.8165 -7.4263 3.0076 19 6 4.0459 -1.3922 0.0833 20 6 3.5748 -0.7326 -1.2236 21 6 2.0419 -0.7247 -1.2499 22 6 1.5528 -0.0200 -2.4890 23 8 2.2118 0.8820 -2.9773 24 8 0.4983 -0.3519 -3.0029 25 6 1.5246 -2.1680 -1.2309 26 6 2.0026 -2.8337 0.0774 27 1 -0.3633 0.5679 0.8565 28 1 -0.3633 0.4577 -0.9201 29 1 -0.3633 -1.0257 0.0635 30 1 3.1317 1.4405 -0.0019 31 1 1.6776 1.9567 -0.8890 32 1 1.6806 1.9555 0.8910 33 1 3.7654 -1.7143 2.8198 34 1 3.9520 -3.2803 1.9944 35 1 3.2090 -4.4119 3.9752 36 1 3.0220 -2.8456 4.7999 37 1 1.2012 -2.4556 6.2458 38 1 -0.7703 -3.3160 7.4414 39 1 -1.7596 -5.4769 6.8041 40 1 -0.7868 -6.7836 4.9608 41 1 2.8311 -6.2609 1.9731 42 1 1.2686 -7.8623 2.2724 43 1 4.6317 -0.6796 0.6639 44 1 4.6552 -2.2665 -0.1456 45 1 3.9521 -1.2973 -2.0762 46 1 3.9463 0.2911 -1.2700 47 1 0.4358 -2.1665 -1.2799 48 1 1.9281 -2.7121 -2.0848 49 1 2.6229 -3.7003 -0.1514 50 1 1.1326 -3.1483 0.6539 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300018644511.mol2 51 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 01:21:21 Heat of formation + Delta-G solvation = 17.721232 kcal Electronic energy + Delta-G solvation = -34231.311489 eV Core-core repulsion = 29768.241439 eV Total energy + Delta-G solvation = -4463.070050 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.204 amu Computer time = 1.71 seconds Orbital eigenvalues (eV) -43.02188 -41.58881 -40.10912 -39.00269 -35.77019 -35.10840 -35.02692 -33.48314 -33.11807 -32.50621 -32.14864 -32.10966 -30.65775 -28.07418 -27.90529 -26.69413 -24.19805 -23.93099 -23.63421 -23.01653 -22.59121 -21.03055 -19.80101 -18.73712 -18.21597 -17.77163 -17.44106 -17.26203 -16.80853 -16.63994 -16.39852 -16.07497 -15.90981 -15.71594 -15.55524 -15.39256 -15.01925 -14.75422 -14.62679 -14.39342 -14.28488 -14.20916 -13.88414 -13.68928 -13.61416 -13.34324 -13.26393 -13.12154 -13.06584 -12.98652 -12.76002 -12.56142 -12.40612 -12.21119 -11.96321 -11.51557 -11.31532 -11.13320 -10.90723 -10.75136 -10.72079 -10.39621 -10.30619 -10.18813 -10.09275 -9.44268 -6.52602 -3.00924 -0.78094 -0.42956 1.10732 2.01662 2.15849 2.45532 2.76568 2.90816 2.99078 3.15237 3.28709 3.30208 3.47067 3.49431 3.64707 3.70467 3.74526 3.78349 3.84733 3.90496 3.99404 4.00975 4.09435 4.15701 4.21549 4.32006 4.37261 4.44194 4.45454 4.48200 4.54071 4.56870 4.63067 4.66375 4.71918 4.83301 4.84702 4.85332 4.87731 4.94173 5.00078 5.02582 5.04908 5.14225 5.20458 5.23419 5.25956 5.35213 5.48701 6.01075 6.40867 6.59259 8.10884 8.38041 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C 0.163 3.837 3 C -0.150 4.150 4 O -0.348 6.348 5 C 0.097 3.903 6 C 0.039 3.961 7 N -0.501 5.501 8 H 0.441 0.559 9 H 0.426 0.574 10 C 0.050 3.950 11 C -0.122 4.122 12 C -0.026 4.026 13 C -0.092 4.092 14 C -0.040 4.040 15 C -0.134 4.134 16 C 0.325 3.675 17 O -0.702 6.702 18 O -0.760 6.760 19 C -0.127 4.127 20 C -0.102 4.102 21 C -0.143 4.143 22 C 0.481 3.519 23 O -0.738 6.738 24 O -0.738 6.738 25 C -0.097 4.097 26 C -0.142 4.142 27 H 0.090 0.910 28 H 0.021 0.979 29 H 0.070 0.930 30 H 0.064 0.936 31 H 0.021 0.979 32 H 0.088 0.912 33 H 0.184 0.816 34 H 0.164 0.836 35 H 0.153 0.847 36 H 0.205 0.795 37 H 0.235 0.765 38 H 0.200 0.800 39 H 0.191 0.809 40 H 0.159 0.841 41 H 0.347 0.653 42 H 0.331 0.669 43 H 0.104 0.896 44 H 0.104 0.896 45 H 0.032 0.968 46 H 0.049 0.951 47 H 0.052 0.948 48 H 0.032 0.968 49 H 0.106 0.894 50 H 0.091 0.909 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.749 -10.831 40.245 41.768 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 -0.208 4.208 2 C 0.124 3.876 3 C -0.207 4.207 4 O -0.268 6.268 5 C 0.057 3.943 6 C -0.083 4.083 7 N 0.003 4.997 8 H 0.276 0.724 9 H 0.262 0.738 10 C -0.071 4.071 11 C -0.122 4.122 12 C -0.043 4.043 13 C -0.109 4.109 14 C -0.057 4.057 15 C -0.151 4.151 16 C 0.317 3.683 17 O -0.536 6.536 18 O -0.590 6.590 19 C -0.165 4.165 20 C -0.140 4.140 21 C -0.145 4.145 22 C 0.320 3.680 23 O -0.656 6.656 24 O -0.657 6.657 25 C -0.135 4.135 26 C -0.180 4.180 27 H 0.108 0.892 28 H 0.041 0.959 29 H 0.089 0.911 30 H 0.083 0.917 31 H 0.040 0.960 32 H 0.107 0.893 33 H 0.201 0.799 34 H 0.182 0.818 35 H 0.170 0.830 36 H 0.222 0.778 37 H 0.251 0.749 38 H 0.217 0.783 39 H 0.208 0.792 40 H 0.177 0.823 41 H 0.185 0.815 42 H 0.165 0.835 43 H 0.122 0.878 44 H 0.123 0.877 45 H 0.051 0.949 46 H 0.067 0.933 47 H 0.071 0.929 48 H 0.051 0.949 49 H 0.124 0.876 50 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges 2.280 -9.821 41.318 42.530 hybrid contribution -0.027 -1.670 -4.080 4.409 sum 2.253 -11.491 37.238 39.036 Atomic orbital electron populations 1.22078 0.94248 1.02953 1.01501 1.20739 0.93122 0.91034 0.82691 1.22050 1.01867 0.95499 1.01263 1.87669 1.68020 1.41568 1.29540 1.21830 0.91312 0.86313 0.94853 1.23712 0.87544 1.04946 0.92074 1.44241 1.18707 1.20336 1.16401 0.72418 0.73792 1.22808 0.95276 1.05508 0.83491 1.20643 1.01339 0.89621 1.00647 1.22328 0.93737 1.00100 0.88092 1.22449 0.94212 0.94380 0.99819 1.22020 0.99936 0.93225 0.90568 1.22130 0.93967 1.04594 0.94448 1.29093 0.90817 0.79581 0.68773 1.92975 1.55168 1.47483 1.57991 1.93410 1.58479 1.52060 1.55032 1.22263 0.97211 1.02834 0.94211 1.21529 0.92987 1.00710 0.98817 1.22061 0.97313 0.97369 0.97800 1.18992 0.82792 0.81319 0.84884 1.90602 1.64615 1.39990 1.70397 1.90594 1.31796 1.74097 1.69207 1.21571 1.00325 0.93187 0.98458 1.22606 1.01175 0.98966 0.95248 0.89153 0.95944 0.91067 0.91748 0.95966 0.89342 0.79888 0.81828 0.82993 0.77831 0.74914 0.78302 0.79185 0.82331 0.81459 0.83488 0.87758 0.87740 0.94877 0.93261 0.92878 0.94934 0.87582 0.89077 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 -0.15 -1.87 8.15 71.98 0.59 -1.28 16 2 C 0.16 1.71 0.60 -10.70 -0.01 1.71 16 3 C -0.15 -2.20 8.14 71.98 0.59 -1.61 16 4 O -0.35 2.73 9.16 -148.98 -1.36 1.37 16 5 C 0.10 -1.34 0.88 -10.69 -0.01 -1.35 16 6 C 0.04 -1.27 4.68 86.30 0.40 -0.87 16 7 N -0.50 18.37 1.47 -517.94 -0.76 17.61 16 8 H 0.44 -18.18 8.24 -89.69 -0.74 -18.92 16 9 H 0.43 -13.19 5.02 -89.69 -0.45 -13.64 16 10 C 0.05 -1.95 4.64 85.56 0.40 -1.56 16 11 C -0.12 4.18 5.38 -19.65 -0.11 4.07 16 12 C -0.03 1.02 9.66 22.24 0.21 1.23 16 13 C -0.09 3.30 10.04 22.33 0.22 3.53 16 14 C -0.04 1.19 10.03 22.24 0.22 1.42 16 15 C -0.13 2.89 9.75 22.48 0.22 3.11 16 16 C 0.32 -7.04 9.76 22.82 0.22 -6.82 16 17 O -0.70 10.25 12.35 -127.47 -1.57 8.68 16 18 O -0.76 -3.81 17.25 -127.47 -2.20 -6.00 16 19 C -0.13 0.71 5.27 30.91 0.16 0.88 16 20 C -0.10 -1.55 4.33 30.96 0.13 -1.41 16 21 C -0.14 -2.98 0.32 -52.62 -0.02 -3.00 16 22 C 0.48 20.82 5.19 71.24 0.37 21.19 16 23 O -0.74 -38.38 16.09 19.06 0.31 -38.07 16 24 O -0.74 -38.09 16.10 19.07 0.31 -37.78 16 25 C -0.10 -1.37 4.37 31.17 0.14 -1.23 16 26 C -0.14 1.03 4.79 31.11 0.15 1.18 16 27 H 0.09 0.37 8.14 -2.39 -0.02 0.35 16 28 H 0.02 0.58 6.54 -2.39 -0.02 0.57 16 29 H 0.07 0.59 6.64 -2.39 -0.02 0.58 16 30 H 0.06 0.85 6.46 -2.39 -0.02 0.84 16 31 H 0.02 0.61 6.68 -2.39 -0.02 0.59 16 32 H 0.09 0.57 8.14 -2.38 -0.02 0.55 16 33 H 0.18 -7.28 8.14 -2.38 -0.02 -7.30 16 34 H 0.16 -5.65 8.14 -2.39 -0.02 -5.67 16 35 H 0.15 -5.12 5.78 -2.38 -0.01 -5.13 16 36 H 0.20 -10.25 8.00 -2.39 -0.02 -10.27 16 37 H 0.23 -11.51 8.03 -2.91 -0.02 -11.53 16 38 H 0.20 -8.08 8.06 -2.91 -0.02 -8.10 16 39 H 0.19 -6.21 8.06 -2.91 -0.02 -6.23 16 40 H 0.16 -2.47 7.77 -2.91 -0.02 -2.49 16 41 H 0.35 -4.07 8.90 -74.06 -0.66 -4.73 16 42 H 0.33 1.08 8.90 -74.06 -0.66 0.43 16 43 H 0.10 -1.04 8.14 -2.39 -0.02 -1.06 16 44 H 0.10 -1.07 8.14 -2.39 -0.02 -1.09 16 45 H 0.03 0.66 8.14 -2.39 -0.02 0.64 16 46 H 0.05 1.04 6.22 -2.39 -0.01 1.02 16 47 H 0.05 1.02 6.29 -2.39 -0.02 1.00 16 48 H 0.03 0.64 8.14 -2.39 -0.02 0.62 16 49 H 0.11 -1.13 8.14 -2.39 -0.02 -1.15 16 50 H 0.09 -1.27 6.57 -2.39 -0.02 -1.28 16 Total: 0.00 -122.12 373.88 -4.31 -126.43 By element: Atomic # 1 Polarization: -88.50 SS G_CDS: -2.92 Total: -91.42 kcal Atomic # 6 Polarization: 15.29 SS G_CDS: 3.89 Total: 19.18 kcal Atomic # 7 Polarization: 18.37 SS G_CDS: -0.76 Total: 17.61 kcal Atomic # 8 Polarization: -67.28 SS G_CDS: -4.52 Total: -71.81 kcal Total: -122.12 -4.31 -126.43 kcal The number of atoms in the molecule is 50 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. REAL300018644511.mol2 51 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 144.155 kcal (2) G-P(sol) polarization free energy of solvation -122.123 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 22.031 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.310 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.434 kcal (6) G-S(sol) free energy of system = (1) + (5) 17.721 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.71 seconds