Wall clock time and date at job start Tue Jan 14 2020 12:13:26 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 1.21928 * 1 3 3 O 1.21918 * 119.99964 * 2 1 4 4 C 1.50692 * 119.99745 * 179.72363 * 2 1 3 5 5 C 1.52999 * 109.47355 * 0.02562 * 4 2 1 6 6 C 1.53001 * 109.47095 * 174.99872 * 5 4 2 7 7 N 1.46498 * 109.47559 * 294.55437 * 6 5 4 8 8 C 1.34773 * 120.00301 * 184.92844 * 7 6 5 9 9 O 1.21581 * 119.99898 * 359.97438 * 8 7 6 10 10 N 1.34776 * 120.00018 * 180.02562 * 8 7 6 11 11 C 1.39940 * 120.00226 * 175.29778 * 10 8 7 12 12 C 1.38867 * 120.07261 * 215.46567 * 11 10 8 13 13 C 1.38105 * 119.93142 * 179.97438 * 12 11 10 14 14 C 1.38279 * 120.07249 * 0.02562 * 13 12 11 15 Xx 1.80999 * 119.93294 * 179.97438 * 14 13 12 16 15 F 9.67567 * 174.49693 * 309.30259 * 7 1 2 17 16 F 1.61008 * 90.00044 * 135.00169 * 15 14 13 18 17 F 1.60997 * 90.00090 * 315.00432 * 15 14 13 19 18 F 1.60994 * 90.00420 * 225.00027 * 15 14 13 20 19 F 1.61001 * 89.99714 * 45.00435 * 15 14 13 21 20 C 1.38289 * 120.13764 * 359.97438 * 14 13 12 22 21 C 1.38114 * 120.06813 * 359.78376 * 21 14 13 23 22 C 1.53002 * 109.47017 * 294.99572 * 5 4 2 24 23 C 1.53000 * 117.49296 * 116.47046 * 23 5 4 25 24 C 1.52997 * 60.00034 * 107.49074 * 24 23 5 26 25 H 1.08997 * 109.47148 * 120.00056 * 4 2 1 27 26 H 1.09003 * 109.47173 * 240.00055 * 4 2 1 28 27 H 1.08996 * 109.47467 * 55.00272 * 5 4 2 29 28 H 1.09006 * 109.46945 * 54.55617 * 6 5 4 30 29 H 1.09001 * 109.47091 * 174.55464 * 6 5 4 31 30 H 0.97006 * 119.99814 * 4.92634 * 7 6 5 32 31 H 0.97004 * 119.99808 * 355.29491 * 10 8 7 33 32 H 1.08002 * 120.02968 * 359.96010 * 12 11 10 34 33 H 1.08003 * 119.96553 * 179.97438 * 13 12 11 35 34 H 1.07999 * 119.95899 * 180.02562 * 21 14 13 36 35 H 1.08000 * 120.03281 * 180.02562 * 22 21 14 37 36 H 1.08996 * 115.55189 * 330.76480 * 23 5 4 38 37 H 1.09005 * 117.50072 * 214.97848 * 24 23 5 39 38 H 1.08996 * 117.50358 * 0.02562 * 24 23 5 40 39 H 1.08998 * 117.50209 * 252.51196 * 25 24 23 41 40 H 1.09001 * 117.50179 * 107.48756 * 25 24 23 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 0.9784 -2.4679 0.0113 6 6 1.7393 -3.7900 -0.1081 7 7 2.3960 -3.8592 -1.4159 8 6 3.0455 -4.9809 -1.7853 9 8 3.0868 -5.9351 -1.0330 10 7 3.6500 -5.0443 -2.9882 11 6 4.4069 -6.1699 -3.3324 12 6 5.5532 -6.0284 -4.1034 13 6 6.2983 -7.1411 -4.4410 14 6 5.9037 -8.3953 -4.0126 15 9 7.7536 -11.1458 -4.8539 16 9 6.7736 -10.3876 -2.9436 17 9 6.9918 -9.3148 -5.9719 18 9 5.5330 -10.6433 -4.8356 19 9 8.2324 -9.0590 -4.0799 20 6 4.7627 -8.5396 -3.2448 21 6 4.0160 -7.4301 -2.8996 22 6 0.1832 -2.4535 1.3183 23 6 -1.3264 -2.2233 1.2241 24 6 -0.7843 -3.6117 1.5694 25 1 2.5993 -1.3671 -0.8834 26 1 2.5994 -1.3585 0.8966 27 1 0.2947 -2.3650 -0.8313 28 1 2.4907 -3.8491 0.6794 29 1 1.0414 -4.6212 -0.0076 30 1 2.3633 -3.0977 -2.0159 31 1 3.5604 -4.3098 -3.6154 32 1 5.8616 -5.0492 -4.4388 33 1 7.1897 -7.0318 -5.0409 34 1 4.4574 -9.5204 -2.9114 35 1 3.1252 -7.5434 -2.2996 36 1 0.7034 -2.0363 2.1805 37 1 -1.7998 -1.6545 2.0244 38 1 -1.7531 -2.0827 0.2310 39 1 -0.8542 -4.3842 0.8035 40 1 -0.9009 -3.9564 2.5969 RHF calculation, no. of doubly occupied orbitals= 68 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). 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 REAL300013477285.mol2 41 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 12:13:26 Heat of formation + Delta-G solvation = 270.567468 kcal Electronic energy + Delta-G solvation = -33241.591605 eV Core-core repulsion = 27453.455765 eV Total energy + Delta-G solvation = -5788.135841 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 20.45 seconds Orbital eigenvalues (eV) -43.44146 -43.40101 -42.78746 -42.55979 -42.48407 -41.49599 -39.74633 -38.25814 -36.45146 -35.55547 -34.99947 -32.35592 -32.23185 -31.55574 -29.88246 -26.51851 -24.20643 -23.50607 -22.46691 -21.76435 -21.21491 -19.95523 -18.96311 -18.36545 -17.74977 -16.51228 -16.18339 -15.92505 -15.52234 -15.19106 -14.93119 -14.83595 -14.59933 -14.37119 -14.22400 -14.18763 -13.86258 -13.83805 -13.44391 -13.41329 -13.24743 -13.20286 -12.93693 -12.93430 -12.76275 -12.63946 -12.55935 -12.37628 -12.24537 -12.07539 -11.61558 -11.42256 -11.26405 -11.24162 -11.02643 -10.99527 -10.80542 -10.67633 -10.25548 -10.19856 -9.96992 -9.59020 -9.43249 -9.37007 -9.02323 -7.60495 -7.50190 -7.05679 -4.10672 -3.76551 -2.34865 -0.13028 0.07245 1.93378 2.29832 2.77501 3.37208 3.57273 3.66820 3.91596 3.96071 4.36989 4.52047 4.63672 4.93752 4.99211 5.07555 5.16989 5.23875 5.33386 5.34094 5.48139 5.52380 5.71711 5.77833 5.82193 5.93811 6.02649 6.16795 6.18983 6.37460 6.41164 6.53156 6.62154 6.73174 6.86520 6.92510 6.99759 7.44575 8.01120 10.55919 10.93394 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.022285 B = 0.001947 C = 0.001853 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1256.161021 B =14378.021059 C =15109.036384 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.488 3.512 3 O -0.710 6.710 4 C -0.179 4.179 5 C -0.046 4.046 6 C 0.137 3.863 7 N -0.723 5.723 8 C 0.702 3.298 9 O -0.571 6.571 10 N -0.683 5.683 11 C 0.201 3.799 12 C -0.105 4.105 13 C -0.085 4.085 14 C 0.344 3.656 15 F -0.017 7.017 16 F -0.122 7.122 17 F -0.188 7.188 18 F -0.237 7.237 19 F -0.227 7.227 20 C -0.084 4.084 21 C -0.077 4.077 22 C -0.114 4.114 23 C -0.134 4.134 24 C -0.206 4.206 25 H 0.052 0.948 26 H 0.059 0.941 27 H 0.078 0.922 28 H 0.067 0.933 29 H 0.072 0.928 30 H 0.404 0.596 31 H 0.419 0.581 32 H 0.176 0.824 33 H 0.181 0.819 34 H 0.178 0.822 35 H 0.191 0.809 36 H 0.095 0.905 37 H 0.084 0.916 38 H 0.093 0.907 39 H 0.086 0.914 40 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.190 -16.525 -8.686 19.668 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 -0.599 6.599 2 C 0.324 3.676 3 O -0.627 6.627 4 C -0.219 4.219 5 C -0.065 4.065 6 C 0.014 3.986 7 N -0.376 5.376 8 C 0.403 3.597 9 O -0.448 6.448 10 N -0.331 5.331 11 C 0.102 3.898 12 C -0.126 4.126 13 C -0.103 4.103 14 C 0.336 3.664 15 F -0.017 7.017 16 F -0.121 7.121 17 F -0.186 7.186 18 F -0.234 7.234 19 F -0.224 7.224 20 C -0.102 4.102 21 C -0.097 4.097 22 C -0.133 4.133 23 C -0.171 4.171 24 C -0.243 4.243 25 H 0.071 0.929 26 H 0.078 0.922 27 H 0.096 0.904 28 H 0.085 0.915 29 H 0.090 0.910 30 H 0.239 0.761 31 H 0.256 0.744 32 H 0.193 0.807 33 H 0.198 0.802 34 H 0.196 0.804 35 H 0.207 0.793 36 H 0.113 0.887 37 H 0.102 0.898 38 H 0.112 0.888 39 H 0.104 0.896 40 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 5.910 -16.903 -7.891 19.568 hybrid contribution 1.061 -0.573 -0.911 1.511 sum 6.972 -17.476 -8.802 20.772 Atomic orbital electron populations 1.90621 1.17457 1.90378 1.61449 1.18207 0.86596 0.86129 0.76689 1.90637 1.74272 1.34733 1.63087 1.22744 0.98789 0.99907 1.00466 1.20675 0.96563 0.91650 0.97567 1.21639 0.96037 0.99217 0.81658 1.45335 1.56041 1.14963 1.21249 1.15909 0.78771 0.84280 0.80788 1.90940 1.64918 1.36373 1.52560 1.42727 1.52402 1.20053 1.17909 1.17842 0.90096 0.87202 0.94613 1.21008 0.92099 0.97378 1.02102 1.21408 1.03166 0.85100 1.00614 1.26686 0.82631 0.55541 1.01587 1.99966 1.79158 1.32420 1.90163 1.99955 1.37162 1.79700 1.95323 1.99915 1.83970 1.45961 1.88772 1.99924 1.67553 1.94604 1.61335 1.99925 1.62944 1.76689 1.82819 1.21699 0.89532 1.03151 0.95860 1.21617 1.00668 0.86755 1.00623 1.21797 0.92650 1.00982 0.97874 1.22637 0.96194 0.95745 1.02567 1.23101 1.07295 0.92482 1.01452 0.92903 0.92240 0.90378 0.91453 0.91002 0.76095 0.74370 0.80669 0.80235 0.80435 0.79267 0.88706 0.89771 0.88845 0.89556 0.89678 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 340. 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 -0.68 -21.33 14.83 -20.23 -0.30 -21.63 16 2 C 0.49 14.51 7.80 36.00 0.28 14.79 16 3 O -0.71 -24.30 18.00 -20.22 -0.36 -24.66 16 4 C -0.18 -3.83 5.14 -27.89 -0.14 -3.97 16 5 C -0.05 -0.79 1.75 -90.62 -0.16 -0.95 16 6 C 0.14 1.85 4.94 -4.04 -0.02 1.83 16 7 N -0.72 -7.76 5.30 -65.23 -0.35 -8.10 16 8 C 0.70 6.96 8.41 -86.92 -0.73 6.23 16 9 O -0.57 -7.31 13.78 5.29 0.07 -7.23 16 10 N -0.68 -3.90 5.34 -14.23 -0.08 -3.98 16 11 C 0.20 1.10 6.30 -83.69 -0.53 0.57 16 12 C -0.11 -0.37 9.97 -39.40 -0.39 -0.76 16 13 C -0.08 -0.47 8.61 -39.61 -0.34 -0.81 16 14 C 0.34 2.96 4.82 -39.55 -0.19 2.77 16 15 F -0.02 -0.28 16.66 2.25 0.04 -0.24 16 16 F -0.12 -1.71 15.31 2.25 0.03 -1.68 16 17 F -0.19 -2.67 15.30 2.25 0.03 -2.63 16 18 F -0.24 -3.47 15.31 2.25 0.03 -3.43 16 19 F -0.23 -3.28 15.30 2.25 0.03 -3.25 16 20 C -0.08 -0.58 8.61 -39.61 -0.34 -0.92 16 21 C -0.08 -0.49 8.69 -39.40 -0.34 -0.83 16 22 C -0.11 -2.04 4.23 -90.62 -0.38 -2.42 16 23 C -0.13 -2.39 8.89 -26.73 -0.24 -2.63 16 24 C -0.21 -2.97 9.64 -26.73 -0.26 -3.23 16 25 H 0.05 1.00 7.00 -51.93 -0.36 0.64 16 26 H 0.06 1.25 8.14 -51.93 -0.42 0.82 16 27 H 0.08 1.44 7.69 -51.93 -0.40 1.04 16 28 H 0.07 0.95 8.14 -51.93 -0.42 0.53 16 29 H 0.07 0.94 6.79 -51.93 -0.35 0.59 16 30 H 0.40 3.82 7.55 -40.82 -0.31 3.51 16 31 H 0.42 1.12 8.84 -40.82 -0.36 0.76 16 32 H 0.18 0.06 8.06 -52.49 -0.42 -0.37 16 33 H 0.18 0.87 7.39 -52.48 -0.39 0.48 16 34 H 0.18 1.13 7.39 -52.49 -0.39 0.74 16 35 H 0.19 1.35 6.24 -52.49 -0.33 1.03 16 36 H 0.09 1.79 8.07 -51.93 -0.42 1.37 16 37 H 0.08 1.49 8.14 -51.93 -0.42 1.06 16 38 H 0.09 1.75 8.03 -51.93 -0.42 1.33 16 39 H 0.09 1.13 7.25 -51.93 -0.38 0.75 16 40 H 0.08 1.10 8.14 -51.93 -0.42 0.68 16 LS Contribution 355.79 15.07 5.36 5.36 Total: -1.00 -41.38 355.79 -5.48 -46.85 By element: Atomic # 1 Polarization: 21.18 SS G_CDS: -6.21 Total: 14.97 kcal Atomic # 6 Polarization: 13.45 SS G_CDS: -3.79 Total: 9.66 kcal Atomic # 7 Polarization: -11.66 SS G_CDS: -0.42 Total: -12.08 kcal Atomic # 8 Polarization: -52.94 SS G_CDS: -0.59 Total: -53.53 kcal Atomic # 9 Polarization: -11.41 SS G_CDS: 0.18 Total: -11.23 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -41.38 -5.48 -46.85 kcal The number of atoms in the molecule is 40 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. REAL300013477285.mol2 41 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 317.421 kcal (2) G-P(sol) polarization free energy of solvation -41.378 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 276.042 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.475 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.853 kcal (6) G-S(sol) free energy of system = (1) + (5) 270.567 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.45 seconds