Wall clock time and date at job start Mon Jan 13 2020 22:51:24 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= -1 * 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 1.21916 * 1 3 3 O 1.21923 * 120.00372 * 2 1 4 4 C 1.50708 * 119.99693 * 179.97438 * 2 1 3 5 5 N 1.46494 * 109.47001 * 0.02562 * 4 2 1 6 6 C 1.45748 * 117.94599 * 269.97445 * 5 4 2 7 7 C 1.52926 * 110.48675 * 199.07693 * 6 5 4 8 8 C 1.53321 * 108.58855 * 309.21071 * 7 6 5 9 9 C 1.53071 * 108.43193 * 67.67216 * 8 7 6 10 10 C 1.50698 * 109.39901 * 190.87948 * 9 8 7 11 11 O 1.21288 * 120.00091 * 36.35486 * 10 9 8 12 12 N 1.34781 * 120.00276 * 216.35313 * 10 9 8 13 13 C 1.47135 * 125.58512 * 355.00634 * 12 10 9 14 14 C 1.54587 * 107.46964 * 178.97389 * 13 12 10 15 15 C 1.53970 * 102.64688 * 339.30574 * 14 13 12 16 16 C 1.52306 * 116.27651 * 162.58255 * 15 14 13 17 17 C 1.54046 * 86.61786 * 94.07611 * 16 15 14 18 18 C 1.52997 * 113.64057 * 138.95579 * 17 16 15 19 Xx 1.56995 * 109.47187 * 87.16705 * 18 17 16 20 19 O 1.41997 * 120.00201 * 0.02562 * 19 18 17 21 20 O 1.42001 * 120.00415 * 180.02562 * 19 18 17 22 21 C 1.52320 * 116.15094 * 264.86368 * 15 14 13 23 22 C 1.47700 * 125.59328 * 174.98212 * 12 10 9 24 23 C 1.33356 * 117.94700 * 90.00217 * 5 4 2 25 24 O 1.21285 * 118.24653 * 357.76816 * 24 5 4 26 25 H 1.08992 * 109.47193 * 240.00010 * 4 2 1 27 26 H 1.09007 * 109.46580 * 120.00498 * 4 2 1 28 27 H 1.08999 * 109.30573 * 319.38541 * 6 5 4 29 28 H 1.08999 * 109.30200 * 78.97165 * 6 5 4 30 29 H 1.09004 * 109.60394 * 69.00547 * 7 6 5 31 30 H 1.09003 * 109.60100 * 189.32436 * 7 6 5 32 31 H 1.08993 * 109.74521 * 307.89147 * 8 7 6 33 32 H 1.09004 * 109.59339 * 187.36423 * 8 7 6 34 33 H 1.09000 * 109.39829 * 71.05670 * 9 8 7 35 34 H 1.08995 * 109.86895 * 298.48508 * 13 12 10 36 35 H 1.08999 * 109.86587 * 59.46561 * 13 12 10 37 36 H 1.09007 * 110.75208 * 97.53588 * 14 13 12 38 37 H 1.08996 * 110.75739 * 220.90573 * 14 13 12 39 38 H 1.09007 * 113.69041 * 208.50915 * 16 15 14 40 39 H 1.09008 * 113.69109 * 339.64540 * 16 15 14 41 40 H 1.09000 * 113.56962 * 269.70434 * 17 16 15 42 41 H 1.09004 * 109.47428 * 207.17165 * 18 17 16 43 42 H 1.09004 * 109.46807 * 327.17052 * 18 17 16 44 43 H 0.96693 * 114.00682 * 180.02562 * 20 19 18 45 44 H 0.96692 * 114.00573 * 180.02562 * 21 19 18 46 45 H 1.08997 * 113.69039 * 20.23725 * 22 15 14 47 46 H 1.08995 * 113.68983 * 151.28325 * 22 15 14 48 47 H 1.09003 * 110.39987 * 321.37827 * 23 12 10 49 48 H 1.08997 * 110.40074 * 83.78428 * 23 12 10 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 7 1.0206 -2.4186 0.0005 6 6 0.5766 -2.9378 1.2879 7 6 -0.0078 -4.3417 1.1262 8 6 -1.0471 -4.3116 -0.0007 9 6 -0.3193 -4.0606 -1.3237 10 6 -1.3291 -3.7614 -2.4015 11 8 -2.3257 -3.1222 -2.1383 12 7 -1.1249 -4.2041 -3.6581 13 6 0.0820 -4.8965 -4.1363 14 6 -0.1388 -5.2372 -5.6279 15 6 -1.6716 -5.1820 -5.7631 16 6 -2.2198 -5.0654 -7.1792 17 6 -2.3346 -6.6015 -7.1635 18 6 -3.6203 -7.1272 -7.8050 19 8 -2.1443 -6.9829 -9.9289 20 8 -4.4583 -7.7811 -10.1674 21 6 -2.4058 -6.5096 -5.6273 22 6 -2.0761 -4.0742 -4.7805 23 6 0.6149 -2.8939 -1.1776 24 8 1.0218 -2.3548 -2.1850 25 1 2.5992 -1.3626 0.8905 26 1 2.5994 -1.3633 -0.8894 27 1 1.4241 -2.9771 1.9723 28 1 -0.1876 -2.2778 1.6984 29 1 0.7881 -5.0422 0.8729 30 1 -0.4831 -4.6495 2.0576 31 1 -1.7643 -3.5114 0.1812 32 1 -1.5673 -5.2686 -0.0438 33 1 0.2504 -4.9485 -1.5977 34 1 0.9495 -4.2454 -4.0295 35 1 0.2341 -5.8127 -3.5657 36 1 0.3322 -4.4913 -6.2683 37 1 0.2355 -6.2352 -5.8558 38 1 -3.1813 -4.5548 -7.2360 39 1 -1.4945 -4.6877 -7.9000 40 1 -1.4419 -7.1090 -7.5288 41 1 -3.8797 -8.0894 -7.3632 42 1 -4.4294 -6.4177 -7.6314 43 1 -2.1049 -7.1228 -10.8849 44 1 -4.2286 -7.8562 -11.1036 45 1 -1.8281 -7.2792 -5.1153 46 1 -3.4196 -6.4117 -5.2393 47 1 -3.0975 -4.2293 -4.4329 48 1 -1.9782 -3.0955 -5.2502 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850871.mol2 49 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:51:24 Heat of formation + Delta-G solvation = -137.435079 kcal Electronic energy + Delta-G solvation = -33250.393159 eV Core-core repulsion = 28538.368803 eV Total energy + Delta-G solvation = -4712.024356 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 340.191 amu Computer time = 2.62 seconds Orbital eigenvalues (eV) -42.32968 -41.62660 -40.15349 -39.27437 -37.58168 -37.15318 -35.19267 -34.75560 -32.80207 -32.30291 -32.16296 -31.04528 -30.38931 -28.74105 -27.95958 -27.02824 -25.72770 -24.10327 -23.43020 -22.09163 -21.04656 -20.50769 -19.71191 -19.34508 -18.27370 -17.99416 -17.68446 -17.21142 -17.02644 -16.56118 -16.35016 -16.02454 -15.79906 -15.64677 -15.41220 -15.26281 -15.09885 -15.05179 -14.75286 -14.66429 -14.47354 -14.25899 -14.18541 -14.04820 -13.62356 -13.24053 -13.11138 -12.99691 -12.93411 -12.84595 -12.42200 -12.23948 -12.10868 -11.94090 -11.70370 -11.63069 -11.38833 -11.06476 -10.93699 -10.81099 -10.79772 -10.52629 -10.43079 -10.37021 -9.89697 -9.72554 -9.21458 -6.30219 -1.86119 1.10133 1.58848 1.95739 2.16264 2.77869 2.89165 3.04788 3.11762 3.22826 3.36209 3.43887 3.52879 3.59176 3.71952 3.74214 3.80913 3.92359 4.03346 4.08112 4.15942 4.22525 4.27315 4.33539 4.39114 4.51925 4.53730 4.58619 4.60849 4.61515 4.70438 4.73391 4.82722 4.85866 4.92552 4.93184 4.93811 5.03718 5.04653 5.16602 5.24584 5.27103 5.33943 5.35840 6.32523 6.47057 6.61814 6.81458 6.98003 7.09867 7.88441 8.20200 Molecular weight = 340.19amu Principal moments of inertia in cm(-1) A = 0.021816 B = 0.002555 C = 0.002454 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1283.149425 B =10955.589105 C =11405.155677 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.721 6.721 2 C 0.457 3.543 3 O -0.747 6.747 4 C 0.063 3.937 5 N -0.571 5.571 6 C 0.096 3.904 7 C -0.114 4.114 8 C -0.109 4.109 9 C -0.106 4.106 10 C 0.544 3.456 11 O -0.579 6.579 12 N -0.610 5.610 13 C 0.090 3.910 14 C -0.102 4.102 15 C -0.088 4.088 16 C -0.122 4.122 17 C -0.159 4.159 18 C 0.400 3.600 19 O -0.743 6.743 20 O -0.806 6.806 21 C -0.062 4.062 22 C 0.114 3.886 23 C 0.514 3.486 24 O -0.601 6.601 25 H 0.114 0.886 26 H 0.080 0.920 27 H 0.103 0.897 28 H 0.037 0.963 29 H 0.106 0.894 30 H 0.124 0.876 31 H 0.045 0.955 32 H 0.122 0.878 33 H 0.163 0.837 34 H 0.049 0.951 35 H 0.108 0.892 36 H 0.069 0.931 37 H 0.123 0.877 38 H 0.109 0.891 39 H 0.070 0.930 40 H 0.140 0.860 41 H 0.189 0.811 42 H 0.175 0.825 43 H 0.325 0.675 44 H 0.322 0.678 45 H 0.128 0.872 46 H 0.129 0.871 47 H 0.088 0.912 48 H 0.045 0.955 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.198 -29.606 -4.363 30.374 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 -0.639 6.639 2 C 0.296 3.704 3 O -0.667 6.667 4 C -0.063 4.063 5 N -0.301 5.301 6 C -0.026 4.026 7 C -0.151 4.151 8 C -0.146 4.146 9 C -0.129 4.129 10 C 0.332 3.668 11 O -0.459 6.459 12 N -0.342 5.342 13 C -0.032 4.032 14 C -0.139 4.139 15 C -0.089 4.089 16 C -0.160 4.160 17 C -0.176 4.176 18 C 0.362 3.638 19 O -0.575 6.575 20 O -0.638 6.638 21 C -0.098 4.098 22 C -0.008 4.008 23 C 0.302 3.698 24 O -0.484 6.484 25 H 0.132 0.868 26 H 0.098 0.902 27 H 0.121 0.879 28 H 0.055 0.945 29 H 0.124 0.876 30 H 0.143 0.857 31 H 0.064 0.936 32 H 0.140 0.860 33 H 0.180 0.820 34 H 0.068 0.932 35 H 0.126 0.874 36 H 0.088 0.912 37 H 0.141 0.859 38 H 0.128 0.872 39 H 0.088 0.912 40 H 0.157 0.843 41 H 0.207 0.793 42 H 0.192 0.808 43 H 0.159 0.841 44 H 0.155 0.845 45 H 0.146 0.854 46 H 0.147 0.853 47 H 0.106 0.894 48 H 0.063 0.937 Dipole moment (debyes) X Y Z Total from point charges -5.956 -28.446 -3.057 29.223 hybrid contribution 0.663 1.333 -2.051 2.534 sum -5.293 -27.112 -5.108 28.092 Atomic orbital electron populations 1.90591 1.19783 1.91413 1.62064 1.19681 0.86712 0.88818 0.75165 1.90585 1.74518 1.37232 1.64338 1.22201 0.92827 0.87534 1.03758 1.46941 1.43875 1.32067 1.07178 1.21831 1.00557 0.96762 0.83414 1.21920 0.99002 0.93630 1.00541 1.21660 0.98114 1.04249 0.90622 1.21419 0.95654 0.98210 0.97641 1.19895 0.86070 0.77886 0.82982 1.90708 1.32503 1.40271 1.82379 1.48461 1.19974 1.57787 1.07995 1.22420 0.86503 0.97443 0.96790 1.22410 0.93529 1.04666 0.93307 1.21905 0.96302 0.95510 0.95195 1.23034 1.03506 0.94895 0.94561 1.24052 1.00056 0.98358 0.95171 1.32982 0.99007 1.08949 0.22866 1.93398 1.47376 1.92815 1.23920 1.93368 1.51323 1.93816 1.25272 1.23089 1.04230 0.96386 0.86119 1.22118 0.94076 0.98494 0.86065 1.20134 0.81383 0.85356 0.82910 1.90657 1.58944 1.61451 1.37320 0.86770 0.90152 0.87884 0.94502 0.87585 0.85735 0.93648 0.85964 0.82017 0.93223 0.87363 0.91238 0.85874 0.87240 0.91159 0.84279 0.79340 0.80786 0.84130 0.84535 0.85404 0.85284 0.89353 0.93683 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 O -0.72 -55.59 17.32 19.07 0.33 -55.26 16 2 C 0.46 32.29 8.11 71.24 0.58 32.87 16 3 O -0.75 -57.91 18.00 19.04 0.34 -57.57 16 4 C 0.06 3.26 5.76 85.64 0.49 3.75 16 5 N -0.57 -24.84 2.30 -830.99 -1.91 -26.75 16 6 C 0.10 3.04 6.38 86.50 0.55 3.59 16 7 C -0.11 -2.13 6.02 30.68 0.18 -1.95 16 8 C -0.11 -2.60 5.17 30.73 0.16 -2.44 16 9 C -0.11 -3.08 2.41 -12.43 -0.03 -3.11 16 10 C 0.54 18.31 6.35 87.66 0.56 18.87 16 11 O -0.58 -25.33 16.40 -3.05 -0.05 -25.38 16 12 N -0.61 -14.80 3.34 -813.05 -2.71 -17.52 16 13 C 0.09 1.48 6.19 86.80 0.54 2.01 16 14 C -0.10 -1.00 6.21 31.46 0.20 -0.81 16 15 C -0.09 -0.67 0.94 -52.17 -0.05 -0.72 16 16 C -0.12 -0.86 7.01 30.72 0.22 -0.64 16 17 C -0.16 -0.18 3.21 -10.11 -0.03 -0.21 16 18 C 0.40 0.22 9.53 71.98 0.69 0.91 16 19 O -0.74 -20.39 16.53 -127.47 -2.11 -22.49 16 20 O -0.81 -24.91 17.78 -127.47 -2.27 -27.18 16 21 C -0.06 0.16 6.94 30.73 0.21 0.37 16 22 C 0.11 2.12 6.29 86.32 0.54 2.67 16 23 C 0.51 22.13 7.01 87.71 0.61 22.75 16 24 O -0.60 -31.34 15.30 -3.05 -0.05 -31.39 16 25 H 0.11 4.95 7.86 -2.39 -0.02 4.93 16 26 H 0.08 4.24 7.20 -2.38 -0.02 4.23 16 27 H 0.10 2.58 7.92 -2.39 -0.02 2.56 16 28 H 0.04 1.42 8.14 -2.39 -0.02 1.40 16 29 H 0.11 1.33 8.12 -2.38 -0.02 1.31 16 30 H 0.12 1.50 8.14 -2.39 -0.02 1.48 16 31 H 0.04 1.53 7.47 -2.39 -0.02 1.51 16 32 H 0.12 1.77 8.14 -2.38 -0.02 1.75 16 33 H 0.16 2.94 6.85 -2.39 -0.02 2.93 16 34 H 0.05 1.19 7.81 -2.39 -0.02 1.17 16 35 H 0.11 0.91 7.62 -2.39 -0.02 0.90 16 36 H 0.07 0.97 8.14 -2.38 -0.02 0.95 16 37 H 0.12 0.39 8.07 -2.39 -0.02 0.37 16 38 H 0.11 0.52 7.90 -2.38 -0.02 0.50 16 39 H 0.07 0.89 8.12 -2.38 -0.02 0.87 16 40 H 0.14 0.61 7.73 -2.39 -0.02 0.59 16 41 H 0.19 -1.71 8.14 -2.38 -0.02 -1.73 16 42 H 0.17 -1.08 7.85 -2.38 -0.02 -1.10 16 43 H 0.32 8.70 8.90 -74.06 -0.66 8.04 16 44 H 0.32 9.41 8.90 -74.06 -0.66 8.75 16 45 H 0.13 -0.78 8.12 -2.39 -0.02 -0.80 16 46 H 0.13 -0.90 8.02 -2.39 -0.02 -0.92 16 47 H 0.09 1.48 7.98 -2.39 -0.02 1.46 16 48 H 0.04 1.10 8.14 -2.39 -0.02 1.08 16 Total: -1.00 -138.65 391.83 -4.74 -143.39 By element: Atomic # 1 Polarization: 43.97 SS G_CDS: -1.73 Total: 42.24 kcal Atomic # 6 Polarization: 72.50 SS G_CDS: 5.42 Total: 77.92 kcal Atomic # 7 Polarization: -39.64 SS G_CDS: -4.63 Total: -44.27 kcal Atomic # 8 Polarization: -215.48 SS G_CDS: -3.80 Total: -219.27 kcal Total: -138.65 -4.74 -143.39 kcal The number of atoms in the molecule is 48 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. REAL300009850871.mol2 49 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 5.952 kcal (2) G-P(sol) polarization free energy of solvation -138.645 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -132.694 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.742 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -143.387 kcal (6) G-S(sol) free energy of system = (1) + (5) -137.435 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.62 seconds