Wall clock time and date at job start Tue Jan 14 2020 11:46:10 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 O 2 2 C 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 4 S 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 5 C 1.76196 * 100.00314 * 179.97438 * 4 3 2 6 6 N 1.30190 * 125.67868 * 0.31323 * 5 4 3 7 7 N 1.40165 * 108.03612 * 179.97438 * 6 5 4 8 8 C 1.34905 * 107.41132 * 359.97438 * 7 6 5 9 9 O 1.21828 * 126.21614 * 179.97438 * 8 7 6 10 10 N 1.34793 * 107.57334 * 359.73821 * 8 7 6 11 11 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 12 12 C 1.46497 * 119.99525 * 0.02562 * 11 2 1 13 13 C 1.50706 * 109.47174 * 179.97438 * 12 11 2 14 14 C 1.38207 * 120.00200 * 270.27897 * 13 12 11 15 15 C 1.38258 * 120.00167 * 180.02562 * 14 13 12 16 16 C 1.38221 * 119.99572 * 359.96812 * 15 14 13 17 17 C 1.38253 * 120.00238 * 359.97438 * 16 15 14 18 Xx 1.81001 * 119.99922 * 179.97438 * 17 16 15 19 18 F 8.39471 * 113.63435 * 146.98547 * 2 1 3 20 19 F 1.61001 * 90.00094 * 314.99939 * 18 17 16 21 20 F 1.61001 * 89.99906 * 134.99939 * 18 17 16 22 21 F 1.61000 * 89.99885 * 44.99949 * 18 17 16 23 22 F 1.60997 * 89.99668 * 224.99750 * 18 17 16 24 23 C 1.38213 * 119.99721 * 359.80882 * 17 16 15 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.96998 * 126.29436 * 179.97438 * 7 6 5 28 27 H 0.97000 * 119.99894 * 179.97438 * 11 2 1 29 28 H 1.08995 * 109.47421 * 299.99467 * 12 11 2 30 29 H 1.09001 * 109.47621 * 60.00103 * 12 11 2 31 30 H 1.07999 * 119.99804 * 359.96687 * 14 13 12 32 31 H 1.07997 * 120.00216 * 179.97438 * 15 14 13 33 32 H 1.07999 * 119.99760 * 179.97438 * 16 15 14 34 33 H 1.08006 * 119.99485 * 179.97438 * 24 17 16 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 16 0.7901 2.6808 -0.0008 5 6 1.9100 4.0410 0.0001 6 7 3.2091 3.9551 -0.0047 7 7 3.7301 5.2562 -0.0025 8 6 2.6852 6.1095 0.0032 9 8 2.7494 7.3261 0.0070 10 7 1.5572 5.3716 -0.0013 11 7 1.8868 -1.1671 0.0057 12 6 1.1543 -2.4358 0.0113 13 6 2.1336 -3.5813 0.0163 14 6 2.5872 -4.1081 -1.1782 15 6 3.4852 -5.1593 -1.1736 16 6 3.9299 -5.6829 0.0258 17 6 3.4771 -5.1552 1.2208 18 9 4.5783 -6.4488 4.1902 19 9 3.8346 -7.3312 2.2236 20 9 4.2834 -4.3516 3.3591 21 9 5.5669 -5.8536 2.2273 22 9 2.5511 -5.8291 3.3553 23 6 2.5828 -4.1014 1.2160 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 4.6693 5.4986 -0.0047 27 1 2.8568 -1.1670 0.0053 28 1 0.5274 -2.4895 0.9013 29 1 0.5280 -2.4978 -0.8787 30 1 2.2393 -3.6992 -2.1153 31 1 3.8392 -5.5712 -2.1070 32 1 4.6310 -6.5044 0.0295 33 1 2.2289 -3.6894 2.1496 RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300024351415.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:46:10 Heat of formation + Delta-G solvation = 366.232995 kcal Electronic energy + Delta-G solvation = -29890.056261 eV Core-core repulsion = 24282.136743 eV Total energy + Delta-G solvation = -5607.919518 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 357.054 amu Computer time = 13.66 seconds Orbital eigenvalues (eV) -43.30963 -43.18347 -43.06858 -42.99922 -42.76477 -41.14534 -39.71111 -39.37448 -35.72110 -34.93180 -32.82695 -32.25173 -30.26051 -30.07381 -27.92741 -26.74809 -23.86286 -22.48479 -21.46475 -20.93225 -19.39096 -18.19853 -17.35845 -17.05780 -16.88365 -16.24293 -15.75870 -15.59732 -15.19109 -14.74335 -14.44171 -14.37911 -14.15425 -14.07988 -13.80199 -13.74878 -13.69368 -13.62788 -13.43205 -13.33863 -13.18308 -13.07663 -12.87588 -12.74256 -12.72609 -12.60250 -12.51465 -12.48591 -12.40890 -11.33604 -11.19181 -10.83852 -10.82941 -10.70901 -10.64291 -10.30735 -10.10427 -10.03573 -9.64682 -8.74847 -8.38619 -7.91197 -6.98799 -6.29249 -4.24620 -3.74661 -2.79839 -0.49590 -0.37350 1.76977 2.04345 2.35282 2.82548 2.87105 3.00296 3.17135 3.50525 3.62530 3.64191 3.70751 4.03392 4.42050 4.50042 4.52648 4.74885 4.78882 4.85256 4.98110 5.06150 5.14996 5.18481 5.25628 5.51221 5.82290 6.93430 6.97087 7.55437 7.83113 8.11086 8.47693 9.94526 10.25538 Molecular weight = 357.05amu Principal moments of inertia in cm(-1) A = 0.016091 B = 0.002019 C = 0.001932 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1739.660323 B =13862.805442 C =14492.582245 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.514 6.514 2 C 0.540 3.460 3 C -0.154 4.154 4 S 0.060 5.940 5 C 0.200 3.800 6 N -0.397 5.397 7 N -0.584 5.584 8 C 0.580 3.420 9 O -0.646 6.646 10 N -0.651 5.651 11 N -0.733 5.733 12 C 0.162 3.838 13 C -0.052 4.052 14 C -0.081 4.081 15 C -0.063 4.063 16 C -0.104 4.104 17 C 0.375 3.625 18 F -0.128 7.128 19 F -0.177 7.177 20 F -0.161 7.161 21 F -0.171 7.171 22 F -0.169 7.169 23 C -0.097 4.097 24 H 0.119 0.881 25 H 0.119 0.881 26 H 0.403 0.597 27 H 0.407 0.593 28 H 0.094 0.906 29 H 0.101 0.899 30 H 0.170 0.830 31 H 0.181 0.819 32 H 0.184 0.816 33 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.253 -31.255 -6.918 32.091 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 -0.388 6.388 2 C 0.326 3.674 3 C -0.306 4.306 4 S 0.285 5.715 5 C -0.193 4.193 6 N -0.241 5.241 7 N -0.334 5.334 8 C 0.272 3.728 9 O -0.530 6.530 10 N -0.425 5.425 11 N -0.389 5.389 12 C 0.039 3.961 13 C -0.052 4.052 14 C -0.099 4.099 15 C -0.080 4.080 16 C -0.122 4.122 17 C 0.369 3.631 18 F -0.128 7.128 19 F -0.175 7.175 20 F -0.159 7.159 21 F -0.170 7.170 22 F -0.168 7.168 23 C -0.115 4.115 24 H 0.137 0.863 25 H 0.137 0.863 26 H 0.244 0.756 27 H 0.242 0.758 28 H 0.113 0.887 29 H 0.119 0.881 30 H 0.188 0.812 31 H 0.198 0.802 32 H 0.202 0.798 33 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges 0.138 -30.747 -6.943 31.521 hybrid contribution 3.387 -0.231 1.410 3.676 sum 3.525 -30.978 -5.533 31.665 Atomic orbital electron populations 1.90775 1.13416 1.86978 1.47626 1.19957 0.87837 0.84342 0.75257 1.23514 1.03775 0.94566 1.08767 1.85678 1.02760 0.88752 1.94343 1.25923 0.93697 0.98008 1.01657 1.76841 1.08381 1.01835 1.37059 1.48607 1.08932 1.04295 1.71544 1.19515 0.82586 0.87832 0.82877 1.90709 1.86036 1.10520 1.65725 1.74373 1.24483 0.97771 1.45835 1.45907 1.10647 1.04373 1.77953 1.20301 0.91347 0.78777 1.05696 1.20079 0.98676 0.98259 0.88234 1.21871 0.94267 0.94279 0.99477 1.21489 0.96405 0.95645 0.94460 1.22012 1.02100 1.03209 0.84872 1.26631 0.97005 0.91951 0.47476 2.00000 1.54732 1.58818 1.99257 1.99921 1.69808 1.55771 1.92029 1.99922 1.82132 1.36868 1.97021 1.99920 1.48202 1.79296 1.89569 1.99922 1.29829 1.89774 1.97228 1.21862 0.94684 0.92892 1.02048 0.86289 0.86300 0.75595 0.75836 0.88745 0.88062 0.81219 0.80175 0.79847 0.79650 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 309. 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 -0.51 -7.38 15.86 5.55 0.09 -7.29 16 2 C 0.54 5.85 7.85 -10.98 -0.09 5.77 16 3 C -0.15 -2.06 5.67 36.01 0.20 -1.85 16 4 S 0.06 1.17 21.45 -107.50 -2.31 -1.14 16 5 C 0.20 5.15 8.33 -88.19 -0.73 4.41 16 6 N -0.40 -9.89 11.98 30.72 0.37 -9.52 16 7 N -0.58 -15.61 7.39 27.70 0.20 -15.41 16 8 C 0.58 18.22 9.41 -86.79 -0.82 17.41 16 9 O -0.65 -22.04 18.06 5.07 0.09 -21.95 16 10 N -0.65 -19.95 11.63 -16.34 -0.19 -20.14 16 11 N -0.73 -4.12 5.55 -61.47 -0.34 -4.46 16 12 C 0.16 0.53 5.80 -5.19 -0.03 0.50 16 13 C -0.05 -0.07 5.25 -104.62 -0.55 -0.62 16 14 C -0.08 0.09 9.70 -39.59 -0.38 -0.30 16 15 C -0.06 0.09 10.05 -39.58 -0.40 -0.31 16 16 C -0.10 -0.21 8.62 -39.58 -0.34 -0.55 16 17 C 0.38 2.12 4.82 -39.58 -0.19 1.93 16 18 F -0.13 -2.19 16.67 2.25 0.04 -2.15 16 19 F -0.18 -2.24 15.32 2.25 0.03 -2.21 16 20 F -0.16 -2.19 15.30 2.25 0.03 -2.16 16 21 F -0.17 -2.21 15.31 2.25 0.03 -2.17 16 22 F -0.17 -2.26 15.32 2.25 0.03 -2.22 16 23 C -0.10 -0.36 8.28 -39.58 -0.33 -0.68 16 24 H 0.12 1.53 8.14 -51.91 -0.42 1.11 16 25 H 0.12 1.46 8.14 -51.92 -0.42 1.03 16 26 H 0.40 9.33 8.96 -182.55 -1.64 7.70 16 27 H 0.41 1.39 8.46 -40.82 -0.35 1.05 16 28 H 0.09 0.38 8.09 -51.93 -0.42 -0.04 16 29 H 0.10 0.26 8.09 -51.93 -0.42 -0.16 16 30 H 0.17 -0.55 8.06 -52.49 -0.42 -0.97 16 31 H 0.18 -0.83 8.06 -52.49 -0.42 -1.26 16 32 H 0.18 0.29 7.40 -52.49 -0.39 -0.10 16 33 H 0.19 0.79 7.40 -52.48 -0.39 0.40 16 LS Contribution 334.41 15.07 5.04 5.04 Total: -1.00 -45.50 334.41 -5.81 -51.32 By element: Atomic # 1 Polarization: 14.05 SS G_CDS: -5.29 Total: 8.76 kcal Atomic # 6 Polarization: 29.36 SS G_CDS: -3.65 Total: 25.71 kcal Atomic # 7 Polarization: -49.57 SS G_CDS: 0.04 Total: -49.53 kcal Atomic # 8 Polarization: -29.42 SS G_CDS: 0.18 Total: -29.24 kcal Atomic # 9 Polarization: -11.09 SS G_CDS: 0.18 Total: -10.91 kcal Atomic # 16 Polarization: 1.17 SS G_CDS: -2.31 Total: -1.14 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -45.50 -5.81 -51.32 kcal The number of atoms in the molecule is 33 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. REAL300024351415.mol2 34 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 417.549 kcal (2) G-P(sol) polarization free energy of solvation -45.503 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 372.045 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.812 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.316 kcal (6) G-S(sol) free energy of system = (1) + (5) 366.233 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.66 seconds