Wall clock time and date at job start Tue Jan 14 2020 14:16:02 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 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21583 * 119.99981 * 180.02562 * 16 2 1 18 17 N 1.34776 * 119.99954 * 0.02562 * 16 2 1 19 18 C 1.46501 * 119.99941 * 180.02562 * 18 16 2 20 19 C 1.52996 * 109.47451 * 180.02562 * 19 18 16 21 20 C 1.52996 * 109.47306 * 180.02562 * 20 19 18 22 21 C 1.53002 * 109.47024 * 180.02562 * 21 20 19 23 22 C 1.50703 * 109.47204 * 180.02562 * 22 21 20 24 23 O 1.21923 * 119.99874 * 359.97438 * 23 22 21 25 24 O 1.21925 * 120.00261 * 179.97438 * 23 22 21 26 25 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 27 26 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 28 27 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 29 28 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 30 29 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 31 30 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 32 31 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 34 33 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 35 34 H 0.97000 * 120.00335 * 359.97438 * 18 16 2 36 35 H 1.09001 * 109.47019 * 300.00247 * 19 18 16 37 36 H 1.09000 * 109.47410 * 60.00065 * 19 18 16 38 37 H 1.09001 * 109.47203 * 300.00126 * 20 19 18 39 38 H 1.09000 * 109.46767 * 59.99663 * 20 19 18 40 39 H 1.09005 * 109.47229 * 299.99251 * 21 20 19 41 40 H 1.09000 * 109.47493 * 60.00095 * 21 20 19 42 41 H 1.09001 * 109.47015 * 299.99826 * 22 21 20 43 42 H 1.08999 * 109.47668 * 59.99854 * 22 21 20 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 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3548 -1.1671 0.0010 17 7 1.4651 -2.3343 0.0005 18 6 2.1976 -3.6031 0.0017 19 6 1.2035 -4.7660 0.0008 20 6 1.9685 -6.0910 0.0026 21 6 0.9743 -7.2540 0.0011 22 6 1.7278 -8.5591 0.0035 23 8 2.9470 -8.5590 0.0057 24 8 1.1182 -9.6150 0.0032 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3633 -0.8900 0.5139 27 1 -0.3634 0.8900 0.5138 28 1 3.1499 1.1384 -0.5139 29 1 1.6084 2.0284 -0.5139 30 1 0.6226 2.8057 1.5663 31 1 1.0328 3.5163 3.8882 32 1 3.0886 2.8126 5.0461 33 1 4.3222 0.6837 1.5625 34 1 0.4951 -2.3344 0.0005 35 1 2.8250 -3.6612 -0.8878 36 1 2.8236 -3.6605 0.8921 37 1 0.5757 -4.7081 0.8900 38 1 0.5778 -4.7085 -0.8899 39 1 2.5964 -6.1492 -0.8865 40 1 2.5938 -6.1483 0.8935 41 1 0.3460 -7.1960 0.8899 42 1 0.3492 -7.1966 -0.8901 RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300013685011.mol2 43 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 14:16:02 Heat of formation + Delta-G solvation = 239.351618 kcal Electronic energy + Delta-G solvation = -34326.372320 eV Core-core repulsion = 28509.571380 eV Total energy + Delta-G solvation = -5816.800940 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.138 amu Computer time = 13.82 seconds Orbital eigenvalues (eV) -43.42167 -43.37889 -42.88228 -42.55671 -42.41969 -41.11532 -40.07010 -37.20190 -36.44033 -35.61869 -33.60809 -32.57314 -32.01730 -31.93875 -28.78557 -28.09045 -26.32619 -23.68046 -23.41678 -22.28396 -21.04853 -20.04024 -18.45489 -17.87055 -17.45493 -16.86982 -16.53944 -16.50352 -15.61648 -15.22777 -14.90742 -14.48012 -14.32402 -14.29562 -14.23017 -14.15504 -13.84718 -13.81580 -13.78716 -13.34923 -13.32692 -13.28916 -13.19625 -13.10145 -13.05250 -12.90473 -12.64812 -12.52391 -12.37318 -12.32958 -12.24010 -12.08553 -12.05341 -11.74705 -11.36166 -11.12228 -11.00279 -10.84681 -10.52176 -10.30670 -10.28008 -10.12833 -9.94524 -9.81692 -9.44373 -9.01277 -7.51815 -7.41096 -6.93139 -4.10145 -3.73214 -2.41478 -0.22357 -0.08174 2.04846 2.49882 2.86278 3.27932 3.46229 3.59319 3.74250 3.87467 3.92152 4.25676 4.43709 4.49325 4.70756 4.80680 4.93968 5.00699 5.02902 5.08463 5.11344 5.19944 5.25232 5.39688 5.55349 5.59146 5.78917 5.95326 6.00894 6.10098 6.32911 6.47527 6.50476 6.53755 6.68166 7.08847 7.19645 7.24107 7.60259 8.28259 10.67885 11.05543 Molecular weight = 357.14amu Principal moments of inertia in cm(-1) A = 0.010375 B = 0.002513 C = 0.002169 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2698.131447 B =11139.950226 C =12907.712032 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.076 3.924 2 N -0.636 5.636 3 C 0.173 3.827 4 C -0.059 4.059 5 C -0.091 4.091 6 C -0.072 4.072 7 C -0.107 4.107 8 C 0.362 3.638 9 F -0.012 7.012 10 F -0.134 7.134 11 F -0.150 7.150 12 F -0.248 7.248 13 F -0.223 7.223 14 C -0.089 4.089 15 C 0.702 3.298 16 O -0.580 6.580 17 N -0.738 5.738 18 C 0.133 3.867 19 C -0.130 4.130 20 C -0.091 4.091 21 C -0.182 4.182 22 C 0.487 3.513 23 O -0.697 6.697 24 O -0.709 6.709 25 H 0.062 0.938 26 H 0.071 0.929 27 H 0.074 0.926 28 H 0.108 0.892 29 H 0.108 0.892 30 H 0.161 0.839 31 H 0.174 0.826 32 H 0.175 0.825 33 H 0.185 0.815 34 H 0.396 0.604 35 H 0.070 0.930 36 H 0.069 0.931 37 H 0.062 0.938 38 H 0.063 0.937 39 H 0.063 0.937 40 H 0.063 0.937 41 H 0.055 0.945 42 H 0.055 0.945 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.535 40.063 2.698 41.270 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 -0.067 4.067 2 N -0.373 5.373 3 C 0.049 3.951 4 C -0.061 4.061 5 C -0.110 4.110 6 C -0.090 4.090 7 C -0.125 4.125 8 C 0.354 3.646 9 F -0.012 7.012 10 F -0.133 7.133 11 F -0.148 7.148 12 F -0.244 7.244 13 F -0.219 7.219 14 C -0.107 4.107 15 C 0.403 3.597 16 O -0.457 6.457 17 N -0.394 5.394 18 C 0.010 3.990 19 C -0.168 4.168 20 C -0.129 4.129 21 C -0.222 4.222 22 C 0.323 3.677 23 O -0.614 6.614 24 O -0.626 6.626 25 H 0.081 0.919 26 H 0.090 0.910 27 H 0.093 0.907 28 H 0.127 0.873 29 H 0.126 0.874 30 H 0.179 0.821 31 H 0.191 0.809 32 H 0.193 0.807 33 H 0.202 0.798 34 H 0.231 0.769 35 H 0.088 0.912 36 H 0.087 0.913 37 H 0.081 0.919 38 H 0.081 0.919 39 H 0.082 0.918 40 H 0.082 0.918 41 H 0.074 0.926 42 H 0.074 0.926 Dipole moment (debyes) X Y Z Total from point charges -8.433 39.642 2.659 40.616 hybrid contribution 0.319 -0.091 0.832 0.896 sum -8.114 39.551 3.492 40.526 Atomic orbital electron populations 1.21817 0.79238 1.03348 1.02326 1.47058 1.06518 1.04322 1.79448 1.20295 1.00220 0.85215 0.89327 1.20627 0.90056 0.97028 0.98388 1.21686 0.99420 0.95383 0.94481 1.21376 0.93312 0.99881 0.94402 1.21871 0.89635 0.96485 1.04547 1.26698 0.57815 0.97445 0.82612 1.99967 1.40007 1.91271 1.69946 1.99957 1.73555 1.95973 1.43812 1.99920 1.51739 1.89288 1.73864 1.99925 1.80154 1.61289 1.83066 1.99929 1.87502 1.83121 1.51382 1.21915 0.98662 0.99767 0.90365 1.15948 0.85434 0.80410 0.77945 1.90963 1.11345 1.86012 1.57372 1.45424 1.09932 1.05032 1.79009 1.21441 0.94713 0.80015 1.02839 1.21927 0.98176 0.94855 1.01853 1.21135 0.97889 0.90840 1.03039 1.22570 0.99375 0.99837 1.00431 1.18325 0.86463 0.86515 0.76353 1.90608 1.18053 1.90678 1.62039 1.90610 1.74207 1.34880 1.62920 0.91924 0.91047 0.90717 0.87333 0.87442 0.82141 0.80862 0.80735 0.79789 0.76906 0.91205 0.91257 0.91928 0.91873 0.91797 0.91777 0.92605 0.92596 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 223. 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 0.08 0.16 10.20 59.85 0.61 0.78 16 2 N -0.64 -3.75 2.86 -188.74 -0.54 -4.29 16 3 C 0.17 0.65 5.53 -5.20 -0.03 0.62 16 4 C -0.06 -0.23 5.46 -104.62 -0.57 -0.81 16 5 C -0.09 -0.05 9.70 -39.58 -0.38 -0.43 16 6 C -0.07 -0.05 10.05 -39.59 -0.40 -0.45 16 7 C -0.11 -0.52 8.62 -39.59 -0.34 -0.86 16 8 C 0.36 3.33 4.82 -39.58 -0.19 3.14 16 9 F -0.01 -0.21 16.66 2.25 0.04 -0.18 16 10 F -0.13 -1.87 15.31 2.25 0.03 -1.83 16 11 F -0.15 -2.67 15.31 2.25 0.03 -2.63 16 12 F -0.25 -3.94 15.32 2.25 0.03 -3.91 16 13 F -0.22 -3.61 15.31 2.25 0.03 -3.57 16 14 C -0.09 -0.72 8.28 -39.58 -0.33 -1.05 16 15 C 0.70 7.77 8.28 -86.92 -0.72 7.05 16 16 O -0.58 -8.88 15.45 5.29 0.08 -8.80 16 17 N -0.74 -7.84 5.42 -65.23 -0.35 -8.20 16 18 C 0.13 1.87 5.67 -4.04 -0.02 1.84 16 19 C -0.13 -1.93 5.33 -26.74 -0.14 -2.07 16 20 C -0.09 -1.93 4.50 -26.73 -0.12 -2.05 16 21 C -0.18 -4.62 5.78 -27.88 -0.16 -4.78 16 22 C 0.49 16.64 8.06 36.01 0.29 16.93 16 23 O -0.70 -25.61 16.88 -20.23 -0.34 -25.95 16 24 O -0.71 -26.66 18.00 -20.23 -0.36 -27.02 16 25 H 0.06 0.09 8.14 -51.93 -0.42 -0.33 16 26 H 0.07 0.18 6.36 -51.93 -0.33 -0.15 16 27 H 0.07 -0.04 8.06 -51.93 -0.42 -0.46 16 28 H 0.11 0.61 7.36 -51.93 -0.38 0.23 16 29 H 0.11 -0.03 8.02 -51.93 -0.42 -0.44 16 30 H 0.16 -0.49 8.05 -52.49 -0.42 -0.92 16 31 H 0.17 -0.49 8.06 -52.48 -0.42 -0.92 16 32 H 0.18 0.75 7.40 -52.48 -0.39 0.36 16 33 H 0.19 2.03 6.92 -52.48 -0.36 1.66 16 34 H 0.40 2.99 6.20 -40.82 -0.25 2.74 16 35 H 0.07 1.06 8.14 -51.93 -0.42 0.63 16 36 H 0.07 1.09 8.14 -51.93 -0.42 0.67 16 37 H 0.06 0.85 8.14 -51.93 -0.42 0.43 16 38 H 0.06 0.85 8.14 -51.93 -0.42 0.42 16 39 H 0.06 1.43 8.10 -51.93 -0.42 1.01 16 40 H 0.06 1.45 8.10 -51.93 -0.42 1.03 16 41 H 0.06 1.32 8.14 -51.93 -0.42 0.89 16 42 H 0.06 1.31 8.14 -51.93 -0.42 0.88 16 LS Contribution 376.43 15.07 5.67 5.67 Total: -1.00 -49.75 376.43 -5.37 -55.12 By element: Atomic # 1 Polarization: 14.94 SS G_CDS: -7.20 Total: 7.74 kcal Atomic # 6 Polarization: 20.35 SS G_CDS: -2.51 Total: 17.85 kcal Atomic # 7 Polarization: -11.60 SS G_CDS: -0.89 Total: -12.49 kcal Atomic # 8 Polarization: -61.15 SS G_CDS: -0.62 Total: -61.77 kcal Atomic # 9 Polarization: -12.30 SS G_CDS: 0.18 Total: -12.12 kcal Total LS contribution 5.67 Total: 5.67 kcal Total: -49.75 -5.37 -55.12 kcal The number of atoms in the molecule is 42 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. REAL300013685011.mol2 43 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 294.473 kcal (2) G-P(sol) polarization free energy of solvation -49.747 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.727 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.375 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.122 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.352 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.82 seconds