Wall clock time and date at job start Mon Jan 13 2020 17:55:43 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 REAL300019666881.mol2 38 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 16 H 13 N 5 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 196.011648 kcal Electronic energy + Delta-G solvation = -26764.027494 eV Core-core repulsion = 22550.798810 eV Total energy + Delta-G solvation = -4213.228685 eV Dipole moment from CM2 point charges = 39.74267 debye Charge on system = -1 No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.116 amu Computer time = 6.43 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 O -0.51 -9.26 13.12 -8.06 -0.11 -9.37 16 2 C 0.51 6.86 7.45 -10.98 -0.08 6.77 16 3 C -0.16 -1.34 5.39 -27.88 -0.15 -1.49 16 4 C 0.13 1.34 3.12 -27.97 -0.09 1.26 16 5 O -0.38 -5.91 13.97 -63.28 -0.88 -6.79 16 6 O -0.58 -8.99 18.54 -56.58 -1.05 -10.04 16 7 C 0.24 1.95 10.27 -38.81 -0.40 1.56 16 8 C -0.12 -0.52 10.09 -39.33 -0.40 -0.92 16 9 C -0.08 -0.10 10.04 -39.59 -0.40 -0.50 16 10 C -0.11 -0.09 10.04 -39.48 -0.40 -0.48 16 11 C -0.09 -0.23 10.04 -39.63 -0.40 -0.63 16 12 C -0.08 -0.49 5.56 -104.36 -0.58 -1.08 16 13 N -0.67 -8.33 5.34 -9.84 -0.05 -8.38 16 14 C 0.12 2.02 6.28 -83.66 -0.53 1.49 16 15 C -0.12 -2.30 8.64 -39.44 -0.34 -2.64 16 16 C -0.09 -1.90 9.69 -39.29 -0.38 -2.28 16 17 C 0.03 0.85 5.88 -104.86 -0.62 0.23 16 18 C 0.08 2.44 7.93 -156.43 -1.24 1.20 16 19 N -0.37 -11.74 12.15 32.14 0.39 -11.35 16 20 N -0.19 -6.30 13.45 60.35 0.81 -5.49 16 21 N -0.19 -6.29 13.45 60.35 0.81 -5.47 16 22 N -0.37 -11.62 12.15 32.14 0.39 -11.23 16 23 C -0.09 -1.79 9.69 -39.30 -0.38 -2.17 16 24 C -0.14 -2.38 9.95 -39.44 -0.39 -2.78 16 25 H 0.10 0.43 8.14 -51.93 -0.42 0.01 16 26 H 0.10 0.79 8.14 -51.93 -0.42 0.37 16 27 H 0.10 1.12 7.93 -51.93 -0.41 0.71 16 28 H 0.35 4.76 9.30 45.56 0.42 5.19 16 29 H 0.16 0.53 8.06 -52.49 -0.42 0.11 16 30 H 0.16 -0.28 8.06 -52.49 -0.42 -0.70 16 31 H 0.15 -0.29 8.06 -52.49 -0.42 -0.71 16 32 H 0.16 0.01 8.06 -52.48 -0.42 -0.41 16 33 H 0.41 3.28 8.82 -40.82 -0.36 2.92 16 34 H 0.13 2.60 6.41 -52.48 -0.34 2.26 16 35 H 0.13 3.01 7.88 -52.49 -0.41 2.60 16 36 H 0.13 2.70 7.88 -52.49 -0.41 2.29 16 37 H 0.12 1.51 8.06 -52.49 -0.42 1.09 16 LS Contribution 337.01 15.07 5.08 5.08 Total: -1.00 -43.96 337.01 -5.84 -49.81 The number of atoms in the molecule is 37 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 245.819 kcal (2) G-P(sol) polarization free energy of solvation -43.964 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.855 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.843 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.807 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.012 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 REAL300019666881.mol2 38 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5050 C 1.212893 1 0.000000 0 0.000000 0 1 0 0 0.5112 C 1.507025 1 120.000317 1 0.000000 0 2 1 0 -0.1569 C 1.530005 1 109.467697 1 -0.025623 1 3 2 1 0.1289 O 1.426642 1 109.505353 1 -65.777925 1 4 3 2 -0.3757 Xx 1.420133 1 108.843178 1 -119.995761 1 5 4 3 O 1.419970 1 126.488400 1 179.974377 1 6 5 4 -0.5803 C 1.570242 1 107.031676 1 0.033597 1 6 5 4 0.2398 C 1.390586 1 132.974394 1 179.974377 1 8 6 5 -0.1228 C 1.381067 1 119.706657 1 180.025623 1 9 8 6 -0.0818 C 1.383491 1 120.059021 1 -0.027111 1 10 9 8 -0.1056 C 1.384128 1 120.380322 1 0.032775 1 11 10 9 -0.0935 C 1.379265 1 120.072680 1 -0.025623 1 12 11 10 -0.0763 N 1.347791 1 120.004142 1 179.974377 1 2 1 3 -0.6717 C 1.398436 1 119.994852 1 5.277724 1 14 2 1 0.1204 C 1.389620 1 119.958012 1 33.419155 1 15 14 2 -0.1173 C 1.378875 1 120.050133 1 180.025623 1 16 15 14 -0.0853 C 1.393544 1 119.950212 1 -0.025623 1 17 16 15 0.0347 C 1.484449 1 120.043869 1 179.974377 1 18 17 16 0.0822 N 1.328637 1 126.660255 1 -0.060037 1 19 18 17 -0.3708 N 1.289273 1 107.546736 1 180.025623 1 20 19 18 -0.1920 N 1.287324 1 109.113572 1 0.025623 1 21 20 19 -0.1927 N 1.289271 1 109.111666 1 -0.025623 1 22 21 20 -0.3727 C 1.393480 1 119.907871 1 0.257322 1 18 17 16 -0.0872 C 1.378896 1 119.955341 1 -0.534650 1 24 18 17 -0.1448 H 1.089993 1 109.468692 1 119.995941 1 3 2 1 0.0997 H 1.090002 1 109.469252 1 -119.998666 1 3 2 1 0.1029 H 1.089958 1 109.501282 1 54.301320 1 4 3 2 0.1037 H 0.967017 1 114.002713 1 0.062850 1 7 6 5 0.3534 H 1.079960 1 120.146469 1 0.044604 1 9 8 6 0.1639 H 1.079997 1 119.969119 1 180.025623 1 10 9 8 0.1598 H 1.080009 1 119.807591 1 180.025623 1 11 10 9 0.1509 H 1.080036 1 119.959256 1 180.025623 1 12 11 10 0.1603 H 0.969930 1 120.001742 1 -174.724043 1 14 2 1 0.4054 H 1.080039 1 119.975636 1 0.025623 1 16 15 14 0.1310 H 1.079966 1 120.025881 1 180.025623 1 17 16 15 0.1316 H 1.079957 1 120.018382 1 179.727136 1 24 18 17 0.1321 H 1.079889 1 119.976629 1 -179.702416 1 25 24 18 0.1206 0 0.000000 0 0.000000 0 0.000000 0 0 0 0