Wall clock time and date at job start Fri Jan 17 2020 00:52:20 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 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.35315 * 126.40673 * 95.31336 * 4 3 2 6 6 C 1.41617 * 105.53902 * 179.97438 * 5 4 3 7 7 C 1.47361 * 126.47774 * 180.02562 * 6 5 4 8 8 O 1.22321 * 120.00455 * 359.97438 * 7 6 5 9 9 O 1.22323 * 120.00143 * 180.02562 * 7 6 5 10 10 N 1.31923 * 107.04107 * 359.97438 * 6 5 4 11 11 N 1.28475 * 110.08662 * 359.74494 * 10 6 5 12 12 C 1.46501 * 124.92932 * 180.02562 * 11 10 6 13 13 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 14 14 C 1.50695 * 109.46944 * 66.04457 * 13 2 1 15 15 C 1.38211 * 120.00463 * 270.27282 * 14 13 2 16 16 C 1.38253 * 120.00479 * 180.02562 * 15 14 13 17 17 C 1.38222 * 119.99520 * 359.97295 * 16 15 14 18 18 C 1.38250 * 120.00414 * 359.97438 * 17 16 15 19 Xx 1.80997 * 120.00205 * 179.97438 * 18 17 16 20 19 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 21 20 F 1.61001 * 89.99860 * 314.99951 * 19 18 17 22 21 F 1.61002 * 90.00359 * 135.00229 * 19 18 17 23 22 F 1.60994 * 90.00195 * 44.99978 * 19 18 17 24 23 F 1.61004 * 89.99985 * 225.00284 * 19 18 17 25 24 C 1.38213 * 119.99638 * 359.81510 * 18 17 16 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.07999 * 127.23449 * 359.95797 * 5 4 3 32 31 H 1.09000 * 109.47322 * 89.96959 * 12 11 10 33 32 H 1.08999 * 109.47113 * 209.97452 * 12 11 10 34 33 H 1.09006 * 109.46856 * 329.96863 * 12 11 10 35 34 H 1.09002 * 109.46783 * 186.04686 * 13 2 1 36 35 H 1.09005 * 109.46676 * 306.04728 * 13 2 1 37 36 H 1.08005 * 119.99440 * 359.97438 * 15 14 13 38 37 H 1.07997 * 120.00444 * 179.97438 * 16 15 14 39 38 H 1.08001 * 119.99552 * 179.97438 * 17 16 15 40 39 H 1.08010 * 119.99989 * 179.97438 * 25 18 17 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 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 0.5675 2.8462 -1.5193 6 6 0.6599 3.2367 -2.8775 7 6 -0.2761 4.1141 -3.6024 8 8 -1.2484 4.5811 -3.0253 9 8 -0.0815 4.3749 -4.7815 10 7 1.7429 2.6674 -3.3706 11 7 2.3294 1.9736 -2.4621 12 6 3.5620 1.2063 -2.6575 13 6 1.9955 -0.7660 1.1376 14 6 1.6370 -2.2204 0.9729 15 6 0.4487 -2.7021 1.4889 16 6 0.1200 -4.0365 1.3382 17 6 0.9795 -4.8888 0.6709 18 6 2.1676 -4.4068 0.1537 19 9 4.2939 -6.5156 -1.4979 20 9 3.0969 -6.6258 0.4369 21 9 3.4900 -4.4203 -1.8760 22 9 2.0482 -6.1476 -1.5266 23 9 4.5387 -4.8986 0.0876 24 6 2.4941 -3.0719 0.3006 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 -0.1962 3.1270 -0.8093 31 1 4.4223 1.8383 -2.4367 32 1 3.5632 0.3446 -1.9900 33 1 3.6176 0.8652 -3.6913 34 1 3.0798 -0.6611 1.1756 35 1 1.5611 -0.3872 2.0628 36 1 -0.2226 -2.0361 2.0107 37 1 -0.8083 -4.4129 1.7419 38 1 0.7230 -5.9313 0.5535 39 1 3.4225 -2.6954 -0.1031 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). 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 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 REAL300018534627.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:52:20 Heat of formation + Delta-G solvation = 368.132061 kcal Electronic energy + Delta-G solvation = -33530.455109 eV Core-core repulsion = 27871.580127 eV Total energy + Delta-G solvation = -5658.874982 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.118 amu Computer time = 22.65 seconds Orbital eigenvalues (eV) -43.48367 -43.44343 -42.89333 -42.58086 -42.53321 -41.66663 -40.82389 -37.76253 -36.59945 -33.23796 -32.52530 -32.14649 -32.00857 -30.53060 -27.93676 -26.87708 -26.31446 -23.72928 -23.04414 -21.85908 -21.52413 -19.82195 -17.82030 -17.47476 -16.77882 -16.36662 -16.23701 -15.56803 -15.49000 -15.04904 -14.81336 -14.36091 -14.30995 -14.17473 -14.07462 -13.88742 -13.63849 -13.37621 -13.35696 -13.32554 -13.10604 -13.00164 -12.97479 -12.95418 -12.75661 -12.52033 -12.46931 -12.40415 -12.31522 -12.16859 -12.10648 -12.09025 -11.91564 -11.76936 -11.56387 -11.41637 -11.06819 -10.25240 -10.16354 -10.00260 -9.71734 -8.82920 -8.20430 -7.98248 -7.60496 -7.46346 -7.33946 -4.16173 -3.79237 -2.44501 -0.17741 -0.04273 2.25398 2.56328 3.24740 3.27318 3.36729 3.45521 3.69918 3.89224 3.91712 3.96564 4.25820 4.59110 4.68582 4.72465 4.87989 4.97365 4.98804 5.06304 5.08869 5.20131 5.26439 5.32437 5.36099 5.38468 5.41677 5.62690 5.90909 5.97897 6.19051 6.28710 6.51961 6.58065 6.64526 6.76430 7.51474 7.65460 9.02367 10.49868 11.01179 Molecular weight = 352.12amu Principal moments of inertia in cm(-1) A = 0.014687 B = 0.002740 C = 0.002560 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1906.008934 B =10215.751133 C =10932.837425 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.013 3.987 2 N -0.538 5.538 3 C 0.136 3.864 4 C -0.018 4.018 5 C -0.188 4.188 6 C -0.009 4.009 7 C 0.559 3.441 8 O -0.685 6.685 9 O -0.676 6.676 10 N -0.262 5.262 11 N -0.298 5.298 12 C 0.095 3.905 13 C 0.089 3.911 14 C -0.022 4.022 15 C -0.096 4.096 16 C -0.066 4.066 17 C -0.112 4.112 18 C 0.367 3.633 19 F -0.015 7.015 20 F -0.130 7.130 21 F -0.166 7.166 22 F -0.236 7.236 23 F -0.233 7.233 24 C -0.093 4.093 25 H 0.086 0.914 26 H 0.066 0.934 27 H 0.035 0.965 28 H 0.063 0.937 29 H 0.083 0.917 30 H 0.146 0.854 31 H 0.071 0.929 32 H 0.087 0.913 33 H 0.088 0.912 34 H 0.098 0.902 35 H 0.068 0.932 36 H 0.162 0.838 37 H 0.176 0.824 38 H 0.176 0.824 39 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.694 -21.100 21.995 31.007 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 -0.134 4.134 2 N -0.262 5.262 3 C 0.008 3.992 4 C -0.142 4.142 5 C -0.217 4.217 6 C -0.171 4.171 7 C 0.392 3.608 8 O -0.599 6.599 9 O -0.589 6.589 10 N -0.096 5.096 11 N -0.087 5.087 12 C -0.046 4.046 13 C -0.039 4.039 14 C -0.023 4.023 15 C -0.114 4.114 16 C -0.083 4.083 17 C -0.130 4.130 18 C 0.360 3.640 19 F -0.015 7.015 20 F -0.129 7.129 21 F -0.165 7.165 22 F -0.233 7.233 23 F -0.230 7.230 24 C -0.111 4.111 25 H 0.105 0.895 26 H 0.085 0.915 27 H 0.053 0.947 28 H 0.081 0.919 29 H 0.102 0.898 30 H 0.164 0.836 31 H 0.089 0.911 32 H 0.106 0.894 33 H 0.106 0.894 34 H 0.117 0.883 35 H 0.086 0.914 36 H 0.180 0.820 37 H 0.193 0.807 38 H 0.193 0.807 39 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges 6.331 -21.193 20.327 30.040 hybrid contribution 0.436 -0.778 0.860 1.239 sum 6.767 -21.971 21.187 31.263 Atomic orbital electron populations 1.22607 0.86019 1.01997 1.02824 1.62026 1.09498 1.13995 1.40704 1.20377 0.99924 0.86294 0.92625 1.20821 0.97567 1.05875 0.89930 1.21665 0.99396 1.02775 0.97875 1.25514 0.95819 1.01727 0.94008 1.15774 0.81620 0.78599 0.84802 1.90733 1.34201 1.60862 1.74080 1.90744 1.80338 1.67660 1.20167 1.73860 1.09884 1.08976 1.16904 1.45566 1.20273 1.36305 1.06521 1.21878 0.83093 0.95141 1.04520 1.21190 1.02170 0.86771 0.93744 1.19938 0.92190 0.95208 0.94986 1.21781 0.95905 0.96065 0.97648 1.21388 0.98347 0.91604 0.96989 1.21853 0.88586 1.05165 0.97395 1.26671 0.75046 0.73254 0.89011 1.99966 1.77051 1.24589 1.99891 1.99955 1.47304 1.85987 1.79686 1.99918 1.81827 1.37107 1.97611 1.99926 1.75967 1.95943 1.51431 1.99927 1.64028 1.60548 1.98454 1.21644 1.04078 0.86766 0.98658 0.89499 0.91505 0.94694 0.91888 0.89834 0.83590 0.91091 0.89401 0.89368 0.88332 0.91359 0.82003 0.80717 0.80720 0.80463 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 404. 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 0.01 0.12 8.97 60.07 0.54 0.66 16 2 N -0.54 -4.60 4.74 -245.82 -1.17 -5.76 16 3 C 0.14 1.41 4.85 -4.98 -0.02 1.38 16 4 C -0.02 -0.30 5.66 -81.96 -0.46 -0.77 16 5 C -0.19 -4.14 9.74 -39.34 -0.38 -4.53 16 6 C -0.01 -0.26 7.13 -82.83 -0.59 -0.85 16 7 C 0.56 19.50 8.05 34.44 0.28 19.78 16 8 O -0.68 -24.88 17.82 -20.56 -0.37 -25.25 16 9 O -0.68 -25.64 17.99 -20.56 -0.37 -26.01 16 10 N -0.26 -6.74 11.97 33.38 0.40 -6.34 16 11 N -0.30 -5.72 3.72 -63.72 -0.24 -5.96 16 12 C 0.10 1.25 11.00 59.85 0.66 1.91 16 13 C 0.09 0.39 5.12 -4.98 -0.03 0.37 16 14 C -0.02 -0.10 4.90 -104.63 -0.51 -0.61 16 15 C -0.10 -0.20 7.89 -39.59 -0.31 -0.51 16 16 C -0.07 -0.11 10.05 -39.58 -0.40 -0.51 16 17 C -0.11 -0.54 8.62 -39.58 -0.34 -0.89 16 18 C 0.37 3.05 4.82 -39.59 -0.19 2.86 16 19 F -0.02 -0.25 16.66 2.25 0.04 -0.21 16 20 F -0.13 -1.71 15.32 2.25 0.03 -1.67 16 21 F -0.17 -2.58 15.30 2.25 0.03 -2.55 16 22 F -0.24 -3.53 15.31 2.25 0.03 -3.50 16 23 F -0.23 -3.34 15.32 2.25 0.03 -3.31 16 24 C -0.09 -0.61 8.28 -39.58 -0.33 -0.94 16 25 H 0.09 1.17 6.57 -51.93 -0.34 0.83 16 26 H 0.07 0.47 5.87 -51.93 -0.30 0.16 16 27 H 0.03 0.26 8.14 -51.93 -0.42 -0.16 16 28 H 0.06 0.58 8.12 -51.92 -0.42 0.16 16 29 H 0.08 0.68 7.70 -51.93 -0.40 0.28 16 30 H 0.15 3.01 8.06 -52.49 -0.42 2.59 16 31 H 0.07 0.79 8.14 -51.93 -0.42 0.37 16 32 H 0.09 0.90 7.67 -51.93 -0.40 0.50 16 33 H 0.09 1.18 8.14 -51.93 -0.42 0.76 16 34 H 0.10 0.33 7.88 -51.93 -0.41 -0.08 16 35 H 0.07 0.18 8.07 -51.93 -0.42 -0.24 16 36 H 0.16 -0.02 7.96 -52.48 -0.42 -0.44 16 37 H 0.18 -0.29 8.06 -52.49 -0.42 -0.72 16 38 H 0.18 0.74 7.40 -52.49 -0.39 0.35 16 39 H 0.18 1.23 7.40 -52.48 -0.39 0.84 16 LS Contribution 354.41 15.07 5.34 5.34 Total: -1.00 -48.34 354.41 -4.32 -52.66 By element: Atomic # 1 Polarization: 11.20 SS G_CDS: -6.00 Total: 5.20 kcal Atomic # 6 Polarization: 19.45 SS G_CDS: -2.09 Total: 17.36 kcal Atomic # 7 Polarization: -17.07 SS G_CDS: -1.00 Total: -18.07 kcal Atomic # 8 Polarization: -50.52 SS G_CDS: -0.74 Total: -51.26 kcal Atomic # 9 Polarization: -11.41 SS G_CDS: 0.18 Total: -11.24 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -48.34 -4.32 -52.66 kcal The number of atoms in the molecule is 39 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. REAL300018534627.mol2 40 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 420.797 kcal (2) G-P(sol) polarization free energy of solvation -48.344 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 372.453 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.321 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.665 kcal (6) G-S(sol) free energy of system = (1) + (5) 368.132 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.65 seconds