Wall clock time and date at job start Mon Jan 13 2020 19:11:56 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 C 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 C 1.53004 * 109.46915 * 124.99991 * 3 2 1 5 5 C 1.53009 * 109.46775 * 179.97438 * 4 3 2 6 6 N 1.46503 * 109.47072 * 65.00013 * 5 4 3 7 7 S 1.65596 * 119.99894 * 214.99668 * 6 5 4 8 8 O 1.42099 * 106.40261 * 178.54248 * 7 6 5 9 9 O 1.42099 * 106.40270 * 311.46180 * 7 6 5 10 10 C 1.76198 * 107.21702 * 65.00279 * 7 6 5 11 11 C 1.38220 * 120.00108 * 270.26889 * 10 7 6 12 12 C 1.38251 * 120.00080 * 179.97438 * 11 10 7 13 13 C 1.38214 * 119.99968 * 359.97438 * 12 11 10 14 14 C 1.38252 * 120.00039 * 359.97438 * 13 12 11 15 Xx 1.81004 * 119.99722 * 179.97438 * 14 13 12 16 15 F 7.45783 * 67.33924 * 319.74313 * 2 1 3 17 16 F 1.60996 * 89.99999 * 314.99387 * 15 14 13 18 17 F 1.60998 * 89.99882 * 134.99869 * 15 14 13 19 18 F 1.61000 * 90.00344 * 44.99968 * 15 14 13 20 19 F 1.61007 * 89.99828 * 224.99558 * 15 14 13 21 20 C 1.38213 * 120.00383 * 359.80608 * 14 13 12 22 21 C 1.50698 * 109.46872 * 185.00065 * 5 4 3 23 22 O 1.21928 * 119.99892 * 90.00015 * 22 5 4 24 23 O 1.21921 * 119.99937 * 270.00139 * 22 5 4 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 28 27 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 29 28 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 30 29 H 1.08998 * 109.47237 * 299.99538 * 4 3 2 31 30 H 1.08998 * 109.46722 * 60.00211 * 4 3 2 32 31 H 1.08996 * 109.46883 * 304.99931 * 5 4 3 33 32 H 0.97001 * 119.99691 * 35.00149 * 6 5 4 34 33 H 1.07998 * 119.99373 * 359.97438 * 11 10 7 35 34 H 1.08003 * 120.00117 * 179.97438 * 12 11 10 36 35 H 1.08007 * 119.99802 * 179.97438 * 13 12 11 37 36 H 1.07990 * 120.00390 * 180.02562 * 21 14 13 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 6 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 6 3.0351 1.3330 1.1817 5 6 3.8006 2.6578 1.1813 6 7 2.8671 3.7612 1.4208 7 16 3.1039 5.2221 0.6779 8 8 2.0269 6.0567 1.0813 9 8 4.4686 5.5605 0.8838 10 6 2.9113 4.9636 -1.0543 11 6 4.0041 4.6191 -1.8274 12 6 3.8528 4.4158 -3.1865 13 6 2.6088 4.5565 -3.7721 14 6 1.5156 4.9000 -2.9987 15 9 -1.5633 5.2521 -4.4473 16 9 0.5480 5.9279 -4.9673 17 9 -0.7749 4.2420 -2.5641 18 9 0.1209 3.7230 -4.5919 19 9 -0.3479 6.4467 -2.9395 20 6 1.6658 5.0989 -1.6392 21 6 4.8426 2.6361 2.2697 22 8 5.9645 2.2224 2.0313 23 8 4.5638 3.0322 3.3885 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 1.8499 -0.9354 0.0004 27 1 2.6213 1.4026 -0.9314 28 1 1.3586 2.1316 0.0896 29 1 2.4773 1.2355 2.1130 30 1 3.7399 0.5064 1.0920 31 1 4.2866 2.7962 0.2156 32 1 2.1104 3.6360 2.0146 33 1 4.9760 4.5088 -1.3697 34 1 4.7068 4.1470 -3.7907 35 1 2.4907 4.3980 -4.8339 36 1 0.8118 5.3668 -1.0350 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300008053093.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:11:56 Heat of formation + Delta-G solvation = 220.906896 kcal Electronic energy + Delta-G solvation = -34437.402637 eV Core-core repulsion = 28638.546937 eV Total energy + Delta-G solvation = -5798.855700 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 16.29 seconds Orbital eigenvalues (eV) -43.46588 -43.42112 -42.78846 -42.54606 -42.51195 -40.38062 -38.07806 -37.18478 -35.84495 -35.77158 -33.95519 -32.54676 -32.32442 -31.85918 -30.21390 -25.95044 -24.33347 -23.42183 -21.77303 -19.81380 -19.63249 -18.60308 -18.10598 -17.52284 -16.69898 -16.66709 -15.77334 -15.26407 -15.18797 -14.67478 -14.56222 -14.28003 -14.24597 -14.12962 -13.91247 -13.85933 -13.42607 -13.35072 -13.32175 -13.16352 -13.06652 -12.94903 -12.72830 -12.60863 -12.49205 -12.40509 -12.27846 -12.12111 -12.10107 -12.05287 -11.94964 -11.59700 -11.46361 -11.34018 -11.20926 -11.05944 -10.70065 -10.56962 -10.48432 -10.23874 -9.99404 -9.89515 -9.28408 -7.78838 -7.64598 -7.06581 -4.09453 -3.77048 -2.47031 -0.43829 -0.07915 0.27277 2.18438 2.33970 3.03654 3.30992 3.49933 3.68803 3.92766 3.98480 4.06011 4.60694 4.65104 4.75590 4.86505 5.05828 5.07209 5.12072 5.19176 5.39592 5.42365 5.52621 5.70545 5.83639 5.90337 5.97280 6.20685 6.40951 6.51689 6.59882 6.69588 6.84242 7.33206 10.39994 10.75679 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011447 B = 0.004478 C = 0.003863 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2445.425208 B = 6251.378495 C = 7246.829930 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.202 4.202 2 C -0.146 4.146 3 C -0.099 4.099 4 C -0.105 4.105 5 C 0.082 3.918 6 N -1.073 6.073 7 S 2.686 3.314 8 O -0.949 6.949 9 O -0.918 6.918 10 C -0.630 4.630 11 C -0.005 4.005 12 C -0.083 4.083 13 C -0.063 4.063 14 C 0.342 3.658 15 F -0.009 7.009 16 F -0.189 7.189 17 F -0.116 7.116 18 F -0.230 7.230 19 F -0.225 7.225 20 C -0.013 4.013 21 C 0.491 3.509 22 O -0.690 6.690 23 O -0.678 6.678 24 H 0.095 0.905 25 H 0.093 0.907 26 H 0.108 0.892 27 H 0.068 0.932 28 H 0.065 0.935 29 H 0.073 0.927 30 H 0.080 0.920 31 H 0.075 0.925 32 H 0.421 0.579 33 H 0.185 0.815 34 H 0.185 0.815 35 H 0.185 0.815 36 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.615 0.247 -13.978 15.065 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 -0.239 4.239 2 C -0.164 4.164 3 C -0.136 4.136 4 C -0.144 4.144 5 C -0.027 4.027 6 N -0.838 5.838 7 S 2.766 3.234 8 O -0.939 6.939 9 O -0.908 6.908 10 C -0.709 4.709 11 C -0.023 4.023 12 C -0.101 4.101 13 C -0.081 4.081 14 C 0.334 3.666 15 F -0.009 7.009 16 F -0.187 7.187 17 F -0.115 7.115 18 F -0.226 7.226 19 F -0.222 7.222 20 C -0.031 4.031 21 C 0.324 3.676 22 O -0.606 6.606 23 O -0.592 6.592 24 H 0.113 0.887 25 H 0.112 0.888 26 H 0.126 0.874 27 H 0.086 0.914 28 H 0.084 0.916 29 H 0.092 0.908 30 H 0.098 0.902 31 H 0.093 0.907 32 H 0.258 0.742 33 H 0.202 0.798 34 H 0.202 0.798 35 H 0.202 0.798 36 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -4.957 1.043 -13.460 14.382 hybrid contribution -2.071 -0.392 -1.411 2.537 sum -7.028 0.651 -14.871 16.461 Atomic orbital electron populations 1.23820 0.96002 1.01631 1.02421 1.22989 0.95934 0.98668 0.98786 1.20899 0.98419 0.95285 0.99016 1.21587 0.97664 0.97003 0.98178 1.22629 0.91830 0.85395 1.02811 1.55057 1.39748 1.30315 1.58664 1.02792 0.74713 0.73394 0.72469 1.93611 1.55794 1.64516 1.79999 1.93701 1.33398 1.81462 1.82211 1.32498 0.94469 1.14382 1.29528 1.21798 0.99764 0.86982 0.93763 1.21698 0.93576 0.99857 0.94957 1.22107 0.86396 0.94955 1.04667 1.26791 0.48142 1.08025 0.83685 1.99967 1.07184 1.94038 1.99718 1.99916 1.26864 1.94561 1.97346 1.99955 1.96684 1.39041 1.75812 1.99926 1.89575 1.93984 1.39151 1.99925 1.94839 1.27746 1.99711 1.21424 0.98261 0.93011 0.90445 1.18281 0.85071 0.78431 0.85836 1.90681 1.24916 1.58619 1.86335 1.90649 1.84823 1.58002 1.25750 0.88703 0.88818 0.87400 0.91398 0.91648 0.90815 0.90175 0.90684 0.74233 0.79822 0.79802 0.79832 0.79343 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 320. 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 -0.20 -2.30 14.32 29.01 0.42 -1.89 16 2 C -0.15 -1.75 9.52 -36.03 -0.34 -2.10 16 3 C -0.10 -1.26 5.54 -27.88 -0.15 -1.41 16 4 C -0.11 -1.73 4.78 -26.72 -0.13 -1.86 16 5 C 0.08 1.61 2.63 -69.08 -0.18 1.43 16 6 N -1.07 -18.25 4.59 -5.88 -0.03 -18.27 16 7 S 2.69 42.22 5.65 -107.50 -0.61 41.61 16 8 O -0.95 -16.00 17.28 -57.17 -0.99 -16.99 16 9 O -0.92 -17.89 17.05 -57.17 -0.97 -18.86 16 10 C -0.63 -7.07 5.82 -39.58 -0.23 -7.30 16 11 C 0.00 -0.04 8.88 -39.58 -0.35 -0.39 16 12 C -0.08 -0.46 10.05 -39.59 -0.40 -0.86 16 13 C -0.06 -0.48 8.62 -39.59 -0.34 -0.82 16 14 C 0.34 3.87 4.82 -39.59 -0.19 3.68 16 15 F -0.01 -0.16 16.67 2.25 0.04 -0.12 16 16 F -0.19 -2.95 15.31 2.25 0.03 -2.92 16 17 F -0.12 -1.82 15.31 2.25 0.03 -1.79 16 18 F -0.23 -3.58 15.32 2.25 0.03 -3.54 16 19 F -0.23 -3.83 15.31 2.25 0.03 -3.80 16 20 C -0.01 -0.14 8.10 -39.58 -0.32 -0.47 16 21 C 0.49 14.11 7.23 36.00 0.26 14.37 16 22 O -0.69 -22.25 18.00 -20.23 -0.36 -22.62 16 23 O -0.68 -21.79 17.59 -20.23 -0.36 -22.15 16 24 H 0.09 1.07 7.84 -52.48 -0.41 0.66 16 25 H 0.09 0.94 8.06 -52.49 -0.42 0.52 16 26 H 0.11 1.20 8.06 -52.49 -0.42 0.78 16 27 H 0.07 0.77 8.14 -51.93 -0.42 0.35 16 28 H 0.06 0.77 7.40 -51.93 -0.38 0.39 16 29 H 0.07 1.25 8.14 -51.93 -0.42 0.83 16 30 H 0.08 1.36 8.14 -51.93 -0.42 0.94 16 31 H 0.08 1.26 7.21 -51.93 -0.37 0.89 16 32 H 0.42 6.48 8.84 -34.47 -0.30 6.17 16 33 H 0.18 1.47 7.62 -52.49 -0.40 1.07 16 34 H 0.18 0.26 8.06 -52.48 -0.42 -0.16 16 35 H 0.18 1.09 7.40 -52.48 -0.39 0.71 16 36 H 0.19 2.12 6.96 -52.49 -0.37 1.75 16 LS Contribution 350.25 15.07 5.28 5.28 Total: -1.00 -41.90 350.25 -4.99 -46.90 By element: Atomic # 1 Polarization: 20.05 SS G_CDS: -5.17 Total: 14.88 kcal Atomic # 6 Polarization: 4.36 SS G_CDS: -1.96 Total: 2.39 kcal Atomic # 7 Polarization: -18.25 SS G_CDS: -0.03 Total: -18.27 kcal Atomic # 8 Polarization: -77.94 SS G_CDS: -2.68 Total: -80.62 kcal Atomic # 9 Polarization: -12.34 SS G_CDS: 0.18 Total: -12.17 kcal Atomic # 16 Polarization: 42.22 SS G_CDS: -0.61 Total: 41.61 kcal Total LS contribution 5.28 Total: 5.28 kcal Total: -41.90 -4.99 -46.90 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. REAL300008053093.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 267.802 kcal (2) G-P(sol) polarization free energy of solvation -41.903 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.899 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.992 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.896 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.907 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.30 seconds