Wall clock time and date at job start Tue Jan 14 2020 12:04:51 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 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.52998 * 109.47337 * 89.99861 * 3 2 1 5 5 N 1.46505 * 109.47341 * 180.02562 * 4 3 2 6 6 C 1.34773 * 119.99908 * 180.02562 * 5 4 3 7 7 O 1.21278 * 120.00502 * 0.02562 * 6 5 4 8 8 C 1.50706 * 119.99648 * 179.97438 * 6 5 4 9 9 S 1.80993 * 109.47074 * 179.97438 * 8 6 5 10 10 C 1.76201 * 100.00218 * 180.02562 * 9 8 6 11 11 N 1.30189 * 125.67609 * 0.31232 * 10 9 8 12 12 N 1.40169 * 108.03124 * 179.97438 * 11 10 9 13 13 C 1.34900 * 107.41244 * 359.97438 * 12 11 10 14 14 O 1.21832 * 126.21300 * 179.97438 * 13 12 11 15 15 N 1.34799 * 107.57503 * 359.73441 * 13 12 11 16 16 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 17 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 18 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 Xx 1.80999 * 109.47142 * 180.02562 * 18 16 2 20 19 F 5.50580 * 112.90537 * 179.97438 * 2 1 3 21 20 F 1.61001 * 89.99917 * 135.00038 * 19 18 16 22 21 F 1.60996 * 89.99853 * 314.99843 * 19 18 16 23 22 F 1.61003 * 89.99913 * 225.00031 * 19 18 16 24 23 F 1.60997 * 89.99857 * 45.00220 * 19 18 16 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08998 * 109.47036 * 299.99480 * 4 3 2 31 30 H 1.08992 * 109.47282 * 59.99942 * 4 3 2 32 31 H 0.97006 * 119.99601 * 359.97438 * 5 4 3 33 32 H 1.09001 * 109.47418 * 300.00485 * 8 6 5 34 33 H 1.09009 * 109.46767 * 59.99951 * 8 6 5 35 34 H 0.97003 * 126.28871 * 179.97438 * 12 11 10 36 35 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 37 36 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7105 1.4425 5 7 3.1844 2.9796 1.4425 6 6 3.5216 3.5630 2.6096 7 8 3.2196 3.0372 3.6600 8 6 4.2751 4.8682 2.6096 9 16 4.5766 5.3908 4.3160 10 6 5.4448 6.8964 4.0260 11 7 5.7269 7.3973 2.8580 12 7 6.4216 8.5984 3.0572 13 6 6.5354 8.7827 4.3887 14 8 7.0810 9.7215 4.9413 15 7 5.9312 7.7424 4.9968 16 6 2.1389 -1.1671 0.0005 17 8 3.3518 -1.1671 0.0010 18 6 1.3855 -2.4723 0.0005 19 9 3.6080 -5.0717 0.0023 20 9 1.6956 -4.5873 1.1402 21 9 3.4278 -3.1086 -1.1361 22 9 1.6973 -4.5883 -1.1368 23 9 3.4261 -3.1076 1.1409 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 1.5000 1.8409 1.9562 30 1 3.0415 0.9509 1.9563 31 1 3.4269 3.3996 0.6023 32 1 5.2273 4.7381 2.0953 33 1 3.6857 5.6279 2.0960 34 1 6.7585 9.1884 2.3649 35 1 0.7585 -2.5299 0.8903 36 1 0.7592 -2.5302 -0.8897 RHF calculation, no. of doubly occupied orbitals= 67 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300024793362.mol2 37 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 12:04:51 Heat of formation + Delta-G solvation = 306.460667 kcal Electronic energy + Delta-G solvation = -32124.232847 eV Core-core repulsion = 26203.216487 eV Total energy + Delta-G solvation = -5921.016360 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 32.08 seconds Orbital eigenvalues (eV) -43.49984 -43.24211 -43.07560 -42.89994 -42.76555 -41.21664 -39.72822 -39.35082 -37.17781 -35.20498 -34.90750 -32.12210 -30.46537 -30.06700 -28.98031 -27.88354 -27.32609 -23.76884 -21.42539 -21.00341 -20.36137 -19.35098 -18.65980 -17.70954 -17.51681 -16.87156 -16.50377 -16.10533 -16.02657 -15.23698 -15.03865 -14.83572 -14.57428 -14.28271 -14.18593 -14.03615 -13.82792 -13.82316 -13.70074 -13.57303 -13.53024 -13.38030 -13.20868 -13.12924 -12.90952 -12.82316 -12.74784 -12.69911 -12.63156 -12.49719 -12.46936 -11.99210 -11.40091 -11.16715 -11.16156 -10.86739 -10.80260 -10.33054 -10.18574 -9.98820 -9.95517 -9.47010 -8.72041 -8.36235 -7.88844 -6.95051 -6.26761 -4.25988 -3.75041 -2.79497 1.05905 1.21327 1.88732 2.46887 2.47655 2.85986 2.87532 2.97925 3.06708 3.66781 3.72578 4.03785 4.11848 4.27609 4.51395 4.60456 4.66435 4.83426 4.94827 5.10283 5.23131 5.28615 5.40933 5.56927 5.82832 6.01710 6.62839 6.98177 7.09705 7.57795 7.96709 8.13468 8.49850 9.96948 10.27601 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.022949 B = 0.001633 C = 0.001606 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1219.812460 B =17138.921249 C =17435.812584 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.052 3.948 2 N -0.599 5.599 3 C 0.108 3.892 4 C 0.103 3.897 5 N -0.730 5.730 6 C 0.539 3.461 7 O -0.518 6.518 8 C -0.153 4.153 9 S 0.058 5.942 10 C 0.201 3.799 11 N -0.398 5.398 12 N -0.584 5.584 13 C 0.579 3.421 14 O -0.647 6.647 15 N -0.651 5.651 16 C 0.456 3.544 17 O -0.439 6.439 18 C 0.380 3.620 19 F -0.124 7.124 20 F -0.205 7.205 21 F -0.126 7.126 22 F -0.212 7.212 23 F -0.114 7.114 24 H 0.080 0.920 25 H 0.073 0.927 26 H 0.100 0.900 27 H 0.103 0.897 28 H 0.102 0.898 29 H 0.073 0.927 30 H 0.076 0.924 31 H 0.405 0.595 32 H 0.118 0.882 33 H 0.118 0.882 34 H 0.403 0.597 35 H 0.186 0.814 36 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -22.299 -22.764 -18.759 36.978 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 -0.090 4.090 2 N -0.336 5.336 3 C -0.014 4.014 4 C -0.022 4.022 5 N -0.385 5.385 6 C 0.324 3.676 7 O -0.392 6.392 8 C -0.305 4.305 9 S 0.283 5.717 10 C -0.192 4.192 11 N -0.242 5.242 12 N -0.334 5.334 13 C 0.272 3.728 14 O -0.530 6.530 15 N -0.425 5.425 16 C 0.238 3.762 17 O -0.307 6.307 18 C 0.334 3.666 19 F -0.124 7.124 20 F -0.204 7.204 21 F -0.123 7.123 22 F -0.211 7.211 23 F -0.112 7.112 24 H 0.099 0.901 25 H 0.091 0.909 26 H 0.119 0.881 27 H 0.121 0.879 28 H 0.120 0.880 29 H 0.092 0.908 30 H 0.094 0.906 31 H 0.239 0.761 32 H 0.136 0.864 33 H 0.136 0.864 34 H 0.244 0.756 35 H 0.203 0.797 36 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -21.932 -23.270 -16.721 36.085 hybrid contribution 1.198 0.877 -2.184 2.641 sum -20.734 -22.393 -18.905 35.899 Atomic orbital electron populations 1.22324 0.77546 1.05201 1.03913 1.47542 1.07593 1.03921 1.74555 1.21850 0.99301 0.82869 0.97366 1.21620 0.97754 0.86579 0.96275 1.45637 1.59824 1.23931 1.09087 1.19924 0.78719 0.85482 0.83471 1.90755 1.53338 1.64296 1.30837 1.23505 1.05047 0.97703 1.04227 1.85699 1.68202 1.15865 1.01919 1.25935 1.01064 0.99886 0.92314 1.76845 1.25256 1.01292 1.20779 1.48603 1.54669 1.21025 1.09088 1.19521 0.84611 0.88111 0.80601 1.90707 1.55819 1.36469 1.70043 1.74373 1.33427 1.08782 1.25883 1.20260 0.90040 0.84566 0.81369 1.91131 1.11610 1.85206 1.42772 1.31634 0.66066 0.58119 1.10800 2.00000 1.99914 1.99868 1.12656 1.99921 1.88598 1.97500 1.34335 1.99914 1.96455 1.94289 1.21689 1.99921 1.89817 1.97464 1.33856 1.99916 1.96701 1.92761 1.21852 0.90118 0.90851 0.88103 0.87880 0.87998 0.90840 0.90595 0.76060 0.86365 0.86404 0.75617 0.79691 0.79699 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 692. 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 0.05 -0.22 10.24 59.85 0.61 0.39 16 2 N -0.60 -0.06 2.87 -181.57 -0.52 -0.58 16 3 C 0.11 0.19 5.52 -4.04 -0.02 0.17 16 4 C 0.10 0.57 6.00 -4.04 -0.02 0.55 16 5 N -0.73 -5.45 5.56 -60.29 -0.33 -5.79 16 6 C 0.54 6.84 7.85 -10.98 -0.09 6.75 16 7 O -0.52 -8.54 15.86 5.56 0.09 -8.45 16 8 C -0.15 -2.22 5.67 36.01 0.20 -2.02 16 9 S 0.06 1.20 21.45 -107.50 -2.31 -1.11 16 10 C 0.20 5.30 8.33 -88.20 -0.73 4.57 16 11 N -0.40 -10.13 11.98 30.72 0.37 -9.76 16 12 N -0.58 -15.84 7.39 27.70 0.20 -15.63 16 13 C 0.58 18.45 9.41 -86.79 -0.82 17.64 16 14 O -0.65 -22.26 18.06 5.07 0.09 -22.17 16 15 N -0.65 -20.30 11.63 -16.33 -0.19 -20.49 16 16 C 0.46 1.39 7.00 -10.99 -0.08 1.31 16 17 O -0.44 -3.92 12.04 5.55 0.07 -3.85 16 18 C 0.38 0.15 4.02 36.01 0.14 0.29 16 19 F -0.12 -1.99 16.66 2.25 0.04 -1.96 16 20 F -0.21 -2.19 15.88 2.25 0.04 -2.15 16 21 F -0.13 -1.51 13.71 2.25 0.03 -1.48 16 22 F -0.21 -2.19 15.87 2.25 0.04 -2.15 16 23 F -0.11 -1.45 13.71 2.25 0.03 -1.42 16 24 H 0.08 -0.47 8.14 -51.93 -0.42 -0.89 16 25 H 0.07 -0.52 6.44 -51.93 -0.33 -0.85 16 26 H 0.10 -0.42 8.07 -51.93 -0.42 -0.84 16 27 H 0.10 0.34 7.42 -51.93 -0.39 -0.05 16 28 H 0.10 -0.09 8.07 -51.93 -0.42 -0.51 16 29 H 0.07 0.38 8.14 -51.93 -0.42 -0.04 16 30 H 0.08 0.64 8.14 -51.93 -0.42 0.22 16 31 H 0.40 1.82 8.47 -40.82 -0.35 1.47 16 32 H 0.12 1.65 8.14 -51.92 -0.42 1.22 16 33 H 0.12 1.57 8.14 -51.91 -0.42 1.14 16 34 H 0.40 9.44 8.96 -182.54 -1.64 7.81 16 35 H 0.19 -0.83 6.90 -51.93 -0.36 -1.19 16 36 H 0.19 -0.93 7.61 -51.93 -0.40 -1.33 16 LS Contribution 349.38 15.07 5.27 5.27 Total: -1.00 -51.62 349.38 -4.30 -55.93 By element: Atomic # 1 Polarization: 12.57 SS G_CDS: -6.41 Total: 6.16 kcal Atomic # 6 Polarization: 30.45 SS G_CDS: -0.80 Total: 29.65 kcal Atomic # 7 Polarization: -51.78 SS G_CDS: -0.47 Total: -52.26 kcal Atomic # 8 Polarization: -34.72 SS G_CDS: 0.25 Total: -34.47 kcal Atomic # 9 Polarization: -9.33 SS G_CDS: 0.17 Total: -9.16 kcal Atomic # 16 Polarization: 1.20 SS G_CDS: -2.31 Total: -1.11 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -51.62 -4.30 -55.93 kcal The number of atoms in the molecule is 36 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. REAL300024793362.mol2 37 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 362.387 kcal (2) G-P(sol) polarization free energy of solvation -51.622 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 310.765 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.304 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.926 kcal (6) G-S(sol) free energy of system = (1) + (5) 306.461 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.08 seconds