Wall clock time and date at job start Mon Jan 13 2020 18:39:11 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 REAL300019736544.mol2 40 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. C 14 H 17 N 5 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 152.166811 kcal Electronic energy + Delta-G solvation = -26275.549069 eV Core-core repulsion = 22262.248454 eV Total energy + Delta-G solvation = -4013.300616 eV Dipole moment from CM2 point charges = 28.38094 debye Charge on system = -1 No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.147 amu Computer time = 3.36 seconds 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 -1.69 9.91 37.16 0.37 -1.32 16 2 C -0.12 -1.61 5.82 -26.73 -0.16 -1.76 16 3 C -0.12 -2.04 4.74 -26.73 -0.13 -2.17 16 4 C 0.26 5.84 2.51 -69.08 -0.17 5.67 16 5 N -0.71 -13.48 4.52 -54.93 -0.25 -13.73 16 6 C 0.51 10.32 7.67 -10.99 -0.08 10.24 16 7 O -0.53 -13.29 15.10 -8.06 -0.12 -13.41 16 8 C -0.16 -2.26 5.39 -27.88 -0.15 -2.41 16 9 C 0.13 1.95 3.12 -27.97 -0.09 1.86 16 10 O -0.35 -7.60 13.97 -63.28 -0.88 -8.48 16 11 O -0.58 -11.81 18.54 -56.58 -1.05 -12.86 16 12 C 0.23 2.80 10.27 -38.81 -0.40 2.40 16 13 C -0.12 -0.95 10.09 -39.33 -0.40 -1.35 16 14 C -0.09 -0.36 10.04 -39.59 -0.40 -0.76 16 15 C -0.11 -0.41 10.04 -39.48 -0.40 -0.80 16 16 C -0.09 -0.55 10.04 -39.63 -0.40 -0.95 16 17 C -0.07 -0.77 5.56 -104.35 -0.58 -1.35 16 18 C 0.05 1.35 7.16 -156.73 -1.12 0.22 16 19 N -0.38 -11.95 12.43 32.44 0.40 -11.55 16 20 N -0.20 -6.82 13.47 60.35 0.81 -6.01 16 21 N -0.20 -6.85 13.47 60.35 0.81 -6.03 16 22 N -0.38 -12.48 12.43 32.44 0.40 -12.08 16 23 H 0.05 0.48 8.14 -51.93 -0.42 0.06 16 24 H 0.05 0.62 8.14 -51.93 -0.42 0.19 16 25 H 0.05 0.58 8.14 -51.93 -0.42 0.15 16 26 H 0.06 0.72 7.75 -51.93 -0.40 0.32 16 27 H 0.06 0.83 8.14 -51.93 -0.42 0.41 16 28 H 0.07 1.23 8.14 -51.93 -0.42 0.81 16 29 H 0.08 1.42 8.14 -51.93 -0.42 1.00 16 30 H 0.09 2.15 7.58 -51.93 -0.39 1.76 16 31 H 0.40 6.11 8.60 -40.82 -0.35 5.76 16 32 H 0.10 0.88 8.14 -51.93 -0.42 0.46 16 33 H 0.10 1.47 8.14 -51.93 -0.42 1.04 16 34 H 0.10 1.54 7.93 -51.93 -0.41 1.13 16 35 H 0.35 6.64 9.30 45.56 0.42 7.06 16 36 H 0.16 1.06 8.06 -52.49 -0.42 0.64 16 37 H 0.16 0.15 8.06 -52.49 -0.42 -0.27 16 38 H 0.15 0.10 8.06 -52.48 -0.42 -0.32 16 39 H 0.16 0.50 8.06 -52.48 -0.42 0.08 16 LS Contribution 344.81 15.07 5.20 5.20 Total: -1.00 -46.16 344.81 -4.98 -51.15 The number of atoms in the molecule is 39 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 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 203.313 kcal (2) G-P(sol) polarization free energy of solvation -46.163 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 157.150 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.983 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.146 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.167 kcal FINAL GEOMETRY OBTAINED CHARGE 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 REAL300019736544.mol2 40 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1503 C 1.529987 1 0.000000 0 0.000000 0 1 0 0 -0.1214 C 1.530064 1 109.466257 1 0.000000 0 2 1 0 -0.1157 C 1.529988 1 109.466226 1 179.974377 1 3 2 1 0.2628 N 1.464998 1 109.471767 1 65.002248 1 4 3 2 -0.7105 C 1.347739 1 120.001315 1 -155.004302 1 5 4 3 0.5149 O 1.212816 1 120.000999 1 -0.025623 1 6 5 4 -0.5251 C 1.506986 1 120.003082 1 179.974377 1 6 5 4 -0.1568 C 1.530025 1 109.473272 1 179.974377 1 8 6 5 0.1269 O 1.426542 1 109.505344 1 -65.773792 1 9 8 6 -0.3527 Xx 1.420158 1 108.845419 1 -120.002053 1 10 9 8 O 1.419985 1 126.492631 1 179.974377 1 11 10 9 -0.5847 C 1.570284 1 107.029926 1 0.036496 1 11 10 9 0.2298 C 1.390465 1 132.977636 1 179.974377 1 13 11 10 -0.1232 C 1.381100 1 119.711044 1 180.025623 1 14 13 11 -0.0853 C 1.383549 1 120.053994 1 -0.025623 1 15 14 13 -0.1082 C 1.384086 1 120.384723 1 0.026972 1 16 15 14 -0.0949 C 1.379325 1 120.072843 1 -0.025623 1 17 16 15 -0.0735 C 1.507069 1 109.470095 1 -175.000139 1 4 3 2 0.0459 N 1.321040 1 126.530127 1 -75.307914 1 19 4 3 -0.3818 N 1.289487 1 107.637259 1 179.866851 1 20 19 4 -0.2017 N 1.287855 1 108.892168 1 0.400585 1 21 20 19 -0.1994 N 1.289399 1 108.890803 1 -0.252488 1 22 21 20 -0.3797 H 1.090017 1 109.467191 1 180.025623 1 1 2 3 0.0496 H 1.089931 1 109.478395 1 -60.000692 1 1 2 3 0.0530 H 1.090003 1 109.471603 1 60.003689 1 1 2 3 0.0527 H 1.089931 1 109.478395 1 -119.999308 1 2 1 3 0.0604 H 1.090003 1 109.471603 1 119.996311 1 2 1 3 0.0613 H 1.090003 1 109.470499 1 -60.003013 1 3 2 1 0.0694 H 1.090012 1 109.468015 1 59.998109 1 3 2 1 0.0750 H 1.089940 1 109.474654 1 -54.999831 1 4 3 2 0.0915 H 0.970042 1 120.002102 1 24.997703 1 5 4 3 0.3951 H 1.089956 1 109.473911 1 -59.996673 1 8 6 5 0.0955 H 1.090031 1 109.467925 1 60.001266 1 8 6 5 0.0990 H 1.090028 1 109.492671 1 54.306189 1 9 8 6 0.1022 H 0.966945 1 113.999081 1 0.067959 1 12 11 10 0.3534 H 1.079958 1 120.150334 1 0.048166 1 14 13 11 0.1617 H 1.079978 1 119.975098 1 180.025623 1 15 14 13 0.1572 H 1.080054 1 119.807192 1 180.025623 1 16 15 14 0.1486 H 1.080026 1 119.962411 1 179.974377 1 17 16 15 0.1585 0 0.000000 0 0.000000 0 0.000000 0 0 0 0