Wall clock time and date at job start Wed Jan 15 2020 12:19:44 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= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 N 1.46504 * 1 3 3 C 1.46499 * 119.99806 * 2 1 4 4 C 1.52996 * 109.47249 * 90.00018 * 3 2 1 5 5 C 1.52995 * 109.47323 * 180.02562 * 4 3 2 6 6 N 1.46504 * 109.47100 * 180.02562 * 5 4 3 7 7 C 1.34775 * 119.99544 * 179.97438 * 6 5 4 8 8 O 1.21282 * 120.00896 * 0.02562 * 7 6 5 9 9 C 1.50709 * 119.99722 * 180.02562 * 7 6 5 10 10 C 1.52993 * 109.46909 * 180.02562 * 9 7 6 11 11 O 1.42661 * 109.50535 * 294.22043 * 10 9 7 12 Xx 1.42021 * 108.83520 * 240.00192 * 11 10 9 13 12 O 1.42002 * 126.48989 * 180.02562 * 12 11 10 14 13 C 1.57030 * 107.03007 * 0.03931 * 12 11 10 15 14 C 1.39093 * 132.97298 * 179.97438 * 14 12 11 16 15 C 1.38062 * 119.71322 * 180.02562 * 15 14 12 17 16 C 1.38399 * 120.05639 * 359.97438 * 16 15 14 18 17 C 1.38371 * 120.37798 * 359.97438 * 17 16 15 19 18 C 1.37972 * 120.07562 * 0.04479 * 18 17 16 20 19 C 1.34774 * 119.99960 * 180.02562 * 2 1 3 21 20 O 1.21595 * 120.00009 * 185.41275 * 20 2 1 22 21 C 1.47511 * 120.00268 * 5.41045 * 20 2 1 23 22 N 1.31174 * 122.57936 * 5.64489 * 22 20 2 24 23 S 1.56196 * 108.93810 * 179.88671 * 23 22 20 25 24 N 1.69344 * 97.39828 * 0.32567 * 24 23 22 26 25 C 1.30930 * 106.29652 * 359.80944 * 25 24 23 27 26 O 1.35789 * 123.73352 * 179.97438 * 26 25 24 28 27 H 1.08996 * 109.47091 * 95.31678 * 1 2 3 29 28 H 1.09004 * 109.46947 * 215.31641 * 1 2 3 30 29 H 1.08998 * 109.47253 * 335.31313 * 1 2 3 31 30 H 1.08998 * 109.47179 * 210.00148 * 3 2 1 32 31 H 1.08999 * 109.47144 * 329.99973 * 3 2 1 33 32 H 1.08998 * 109.47136 * 300.00157 * 4 3 2 34 33 H 1.08999 * 109.47084 * 59.99918 * 4 3 2 35 34 H 1.09005 * 109.46877 * 299.99781 * 5 4 3 36 35 H 1.08999 * 109.47158 * 59.99901 * 5 4 3 37 36 H 0.97000 * 119.99996 * 0.02562 * 6 5 4 38 37 H 1.09005 * 109.46870 * 300.00083 * 9 7 6 39 38 H 1.08999 * 109.47224 * 60.00239 * 9 7 6 40 39 H 1.09002 * 109.50187 * 54.29938 * 10 9 7 41 40 H 0.96695 * 114.00170 * 0.02562 * 13 12 11 42 41 H 1.08007 * 120.14040 * 0.03925 * 15 14 12 43 42 H 1.07998 * 119.97247 * 179.97438 * 16 15 14 44 43 H 1.07989 * 119.80983 * 179.97438 * 17 16 15 45 44 H 1.07998 * 119.95706 * 180.02562 * 18 17 16 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7104 1.4425 5 6 3.2169 3.0358 1.4425 6 7 3.4615 3.4584 2.8237 7 6 4.1241 4.6059 3.0699 8 8 4.5174 5.2889 2.1482 9 6 4.3764 5.0403 4.4908 10 6 5.1406 6.3657 4.4907 11 8 6.4405 6.1660 3.9378 12 8 8.8225 6.4567 4.7583 13 6 6.6318 6.9728 6.1964 14 6 7.0438 7.4190 7.4478 15 6 6.1013 7.7588 8.3976 16 6 4.7528 7.6557 8.1038 17 6 4.3395 7.2131 6.8596 18 6 5.2724 6.8704 5.9027 19 6 2.1389 -1.1672 -0.0005 20 8 3.3508 -1.1696 0.0988 21 6 1.4063 -2.4418 -0.1215 22 7 0.1139 -2.4957 -0.3393 23 16 -0.3256 -3.9928 -0.4135 24 7 1.1986 -4.6810 -0.1470 25 6 2.0334 -3.6821 -0.0074 26 8 3.3626 -3.8368 0.2234 27 1 -0.3633 -0.0952 -1.0232 28 1 -0.3633 -0.8386 0.5941 29 1 -0.3633 0.9337 0.4292 30 1 3.1499 1.1385 -0.5138 31 1 1.6084 2.0284 -0.5138 32 1 1.5001 1.8407 1.9563 33 1 3.0416 0.9508 1.9563 34 1 4.1693 2.9058 0.9285 35 1 2.6274 3.7952 0.9288 36 1 3.1473 2.9119 3.5610 37 1 3.4243 5.1703 5.0054 38 1 4.9660 4.2806 5.0039 39 1 4.5990 7.0980 3.8920 40 1 9.1104 6.1461 3.8890 41 1 8.0966 7.4995 7.6752 42 1 6.4165 8.1053 9.3707 43 1 4.0189 7.9221 8.8499 44 1 3.2854 7.1356 6.6376 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031754086.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:19:44 Heat of formation + Delta-G solvation = 73.324308 kcal Electronic energy + Delta-G solvation = -32390.957035 eV Core-core repulsion = 27479.461425 eV Total energy + Delta-G solvation = -4911.495610 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 6.13 seconds Orbital eigenvalues (eV) -40.42486 -39.83145 -39.54836 -37.78024 -36.23543 -35.63386 -34.76392 -32.81174 -32.08220 -31.92676 -31.73892 -31.02945 -30.22382 -29.82919 -26.79428 -26.39553 -24.90228 -23.96129 -22.94114 -21.94868 -21.39698 -20.36833 -19.81111 -18.50241 -17.85486 -17.67389 -16.87995 -16.46610 -16.31991 -16.23275 -15.74905 -15.48910 -15.28313 -15.19056 -15.00799 -14.53143 -14.40843 -14.21727 -13.82173 -13.72669 -13.60070 -13.36673 -13.33579 -13.00620 -12.83590 -12.49713 -12.39880 -12.28015 -12.10628 -11.96539 -11.72762 -11.62520 -11.34037 -10.78692 -10.50793 -10.45428 -10.29205 -10.20258 -10.02047 -9.92944 -9.46354 -9.28050 -9.12138 -9.09992 -8.87376 -8.58602 -8.28829 -7.66474 -6.35230 -5.80687 -2.09338 0.17059 0.22236 1.42463 2.55589 2.60660 2.63150 3.01910 3.19355 3.46628 3.50860 3.64906 3.76972 4.02332 4.20082 4.23028 4.47160 4.52127 4.63924 4.80653 4.85142 4.90076 4.92910 4.99694 5.12527 5.21137 5.22566 5.30859 5.37185 5.45764 5.49095 5.55536 5.61935 5.63366 5.65748 5.79966 5.89890 5.95995 6.13394 6.18512 6.27771 6.31733 6.37248 6.54986 6.96451 7.36931 7.41594 7.73388 8.19311 8.31495 8.83293 9.20493 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.016793 B = 0.001411 C = 0.001396 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1666.946140 B =19832.638446 C =20054.543439 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.095 3.905 2 N -0.616 5.616 3 C 0.125 3.875 4 C -0.148 4.148 5 C 0.123 3.877 6 N -0.732 5.732 7 C 0.516 3.484 8 O -0.528 6.528 9 C -0.159 4.159 10 C 0.134 3.866 11 O -0.396 6.396 12 O -0.606 6.606 13 C 0.240 3.760 14 C -0.124 4.124 15 C -0.084 4.084 16 C -0.108 4.108 17 C -0.096 4.096 18 C -0.079 4.079 19 C 0.600 3.400 20 O -0.499 6.499 21 C -0.041 4.041 22 N -0.491 5.491 23 S 0.406 5.594 24 N -0.588 5.588 25 C 0.380 3.620 26 O -0.632 6.632 27 H 0.054 0.946 28 H 0.087 0.913 29 H 0.055 0.945 30 H 0.085 0.915 31 H 0.077 0.923 32 H 0.068 0.932 33 H 0.078 0.922 34 H 0.071 0.929 35 H 0.067 0.933 36 H 0.400 0.600 37 H 0.096 0.904 38 H 0.100 0.900 39 H 0.094 0.906 40 H 0.347 0.653 41 H 0.162 0.838 42 H 0.158 0.842 43 H 0.149 0.851 44 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.842 24.687 17.435 30.987 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 -0.049 4.049 2 N -0.352 5.352 3 C 0.002 3.998 4 C -0.187 4.187 5 C -0.001 4.001 6 N -0.385 5.385 7 C 0.302 3.698 8 O -0.404 6.404 9 C -0.199 4.199 10 C 0.069 3.931 11 O -0.333 6.333 12 O -0.436 6.436 13 C 0.223 3.777 14 C -0.142 4.142 15 C -0.102 4.102 16 C -0.126 4.126 17 C -0.114 4.114 18 C -0.080 4.080 19 C 0.384 3.616 20 O -0.371 6.371 21 C -0.231 4.231 22 N -0.338 5.338 23 S 0.444 5.556 24 N -0.465 5.465 25 C 0.163 3.837 26 O -0.540 6.540 27 H 0.072 0.928 28 H 0.106 0.894 29 H 0.074 0.926 30 H 0.104 0.896 31 H 0.095 0.905 32 H 0.087 0.913 33 H 0.097 0.903 34 H 0.089 0.911 35 H 0.086 0.914 36 H 0.234 0.766 37 H 0.114 0.886 38 H 0.118 0.882 39 H 0.111 0.889 40 H 0.183 0.817 41 H 0.180 0.820 42 H 0.176 0.824 43 H 0.167 0.833 44 H 0.175 0.825 Dipole moment (debyes) X Y Z Total from point charges -6.978 24.470 17.095 30.655 hybrid contribution 1.499 0.174 -0.277 1.535 sum -5.479 24.644 16.817 30.334 Atomic orbital electron populations 1.21904 0.78843 1.01776 1.02400 1.47691 1.07329 1.05001 1.75180 1.21217 0.98240 0.84845 0.95536 1.22187 1.00756 0.96552 0.99212 1.21258 1.00594 0.95437 0.82772 1.46014 1.59027 1.24300 1.09139 1.20399 0.77301 0.80833 0.91288 1.90741 1.49541 1.53849 1.46249 1.22299 1.02165 1.00210 0.95228 1.19971 0.91300 0.94136 0.87649 1.95045 1.13699 1.92301 1.32292 1.93474 1.25057 1.91483 1.33564 1.31038 0.72155 0.99813 0.74675 1.21656 1.03915 0.99747 0.88862 1.21212 0.91200 0.99414 0.98337 1.21468 0.96446 0.97875 0.96769 1.21125 0.99918 0.98566 0.91787 1.23140 0.87443 1.00095 0.97360 1.17133 0.86286 0.81507 0.76714 1.90824 1.12888 1.85863 1.47475 1.22975 0.88782 0.98439 1.12900 1.72657 1.16997 1.26311 1.17785 1.81604 1.22188 0.91057 1.60773 1.77542 0.99573 1.26154 1.43272 1.20867 0.93182 0.84527 0.85169 1.93953 1.04564 1.90980 1.64474 0.92779 0.89425 0.92597 0.89638 0.90461 0.91294 0.90339 0.91092 0.91448 0.76632 0.88557 0.88156 0.88866 0.81721 0.82035 0.82436 0.83322 0.82481 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 66. 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 0.09 1.37 9.19 59.85 0.55 1.92 16 2 N -0.62 -10.86 2.87 -182.82 -0.53 -11.38 16 3 C 0.13 1.79 5.34 -4.04 -0.02 1.76 16 4 C -0.15 -1.85 5.65 -26.74 -0.15 -2.00 16 5 C 0.12 1.51 5.67 -4.04 -0.02 1.48 16 6 N -0.73 -8.21 5.56 -60.29 -0.33 -8.54 16 7 C 0.52 6.80 7.71 -10.98 -0.08 6.71 16 8 O -0.53 -9.37 15.44 -8.08 -0.12 -9.49 16 9 C -0.16 -1.51 5.39 -27.88 -0.15 -1.66 16 10 C 0.13 1.53 3.12 -27.97 -0.09 1.45 16 11 O -0.40 -6.77 13.97 -63.29 -0.88 -7.66 16 12 O -0.61 -10.50 18.54 -56.58 -1.05 -11.55 16 13 C 0.24 2.31 10.27 -38.81 -0.40 1.91 16 14 C -0.12 -0.70 10.09 -39.33 -0.40 -1.10 16 15 C -0.08 -0.20 10.04 -39.59 -0.40 -0.60 16 16 C -0.11 -0.21 10.04 -39.47 -0.40 -0.61 16 17 C -0.10 -0.35 10.04 -39.63 -0.40 -0.75 16 18 C -0.08 -0.62 5.56 -104.35 -0.58 -1.20 16 19 C 0.60 14.22 7.64 -12.48 -0.10 14.12 16 20 O -0.50 -13.69 15.38 -12.84 -0.20 -13.89 16 21 C -0.04 -1.03 6.45 -83.92 -0.54 -1.57 16 22 N -0.49 -10.48 7.63 24.03 0.18 -10.30 16 23 S 0.41 8.42 24.20 -107.50 -2.60 5.81 16 24 N -0.59 -16.17 12.18 28.50 0.35 -15.82 16 25 C 0.38 11.42 8.18 -17.49 -0.14 11.28 16 26 O -0.63 -22.30 17.66 -37.20 -0.66 -22.96 16 27 H 0.05 0.77 8.08 -51.93 -0.42 0.35 16 28 H 0.09 1.41 5.83 -51.93 -0.30 1.11 16 29 H 0.06 0.61 8.03 -51.93 -0.42 0.19 16 30 H 0.09 1.37 7.50 -51.93 -0.39 0.98 16 31 H 0.08 0.86 8.07 -51.93 -0.42 0.44 16 32 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 33 H 0.08 1.19 8.14 -51.93 -0.42 0.76 16 34 H 0.07 1.01 8.14 -51.93 -0.42 0.59 16 35 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 36 H 0.40 3.40 8.47 -40.82 -0.35 3.06 16 37 H 0.10 0.52 8.14 -51.93 -0.42 0.10 16 38 H 0.10 0.94 8.14 -51.93 -0.42 0.52 16 39 H 0.09 1.09 7.93 -51.93 -0.41 0.68 16 40 H 0.35 5.31 9.30 45.56 0.42 5.73 16 41 H 0.16 0.75 8.06 -52.48 -0.42 0.33 16 42 H 0.16 -0.10 8.06 -52.49 -0.42 -0.52 16 43 H 0.15 -0.13 8.06 -52.49 -0.42 -0.56 16 44 H 0.16 0.16 8.06 -52.49 -0.42 -0.26 16 LS Contribution 398.14 15.07 6.00 6.00 Total: -1.00 -44.76 398.14 -9.67 -54.43 By element: Atomic # 1 Polarization: 20.68 SS G_CDS: -6.51 Total: 14.17 kcal Atomic # 6 Polarization: 34.48 SS G_CDS: -3.32 Total: 31.16 kcal Atomic # 7 Polarization: -45.71 SS G_CDS: -0.33 Total: -46.04 kcal Atomic # 8 Polarization: -62.63 SS G_CDS: -2.91 Total: -65.54 kcal Atomic # 16 Polarization: 8.42 SS G_CDS: -2.60 Total: 5.81 kcal Total LS contribution 6.00 Total: 6.00 kcal Total: -44.76 -9.67 -54.43 kcal The number of atoms in the molecule is 44 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. REAL300031754086.mol2 45 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 127.759 kcal (2) G-P(sol) polarization free energy of solvation -44.765 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 82.994 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.670 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.435 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.324 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.13 seconds