Wall clock time and date at job start Fri Jan 17 2020 00:48:27 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 1.46900 * 1 3 3 C 1.46896 * 110.99967 * 2 1 4 4 C 1.50700 * 109.46806 * 284.32416 * 3 2 1 5 5 C 1.35317 * 127.23236 * 104.69415 * 4 3 2 6 6 N 1.35611 * 107.18235 * 179.97438 * 5 4 3 7 7 C 1.46502 * 124.92333 * 180.02562 * 6 5 4 8 8 N 1.28476 * 110.15285 * 359.97438 * 6 5 4 9 9 C 1.31922 * 110.08320 * 359.75212 * 8 6 5 10 10 C 1.47370 * 126.47993 * 180.02562 * 9 8 6 11 11 O 1.22321 * 119.99703 * 354.54323 * 10 9 8 12 12 O 1.22308 * 119.99996 * 174.54555 * 10 9 8 13 13 C 1.46899 * 110.99986 * 123.95178 * 2 1 3 14 14 C 1.50695 * 109.47300 * 66.04713 * 13 2 1 15 15 C 1.38217 * 120.00003 * 270.27028 * 14 13 2 16 16 C 1.38257 * 120.00125 * 179.97438 * 15 14 13 17 17 C 1.38226 * 119.99653 * 359.97438 * 16 15 14 18 18 C 1.38255 * 120.00015 * 359.97438 * 17 16 15 19 Xx 1.80998 * 119.99680 * 179.97438 * 18 17 16 20 19 F 7.25789 * 112.90636 * 192.94437 * 2 1 3 21 20 F 1.60995 * 90.00241 * 315.00504 * 19 18 17 22 21 F 1.61005 * 89.99685 * 135.00157 * 19 18 17 23 22 F 1.61003 * 90.00089 * 45.00436 * 19 18 17 24 23 F 1.60998 * 90.00299 * 225.00161 * 19 18 17 25 24 C 1.38216 * 120.00014 * 359.81560 * 18 17 16 26 25 H 1.08993 * 109.47301 * 53.85897 * 1 2 3 27 26 H 1.09004 * 109.47157 * 173.85850 * 1 2 3 28 27 H 1.09004 * 109.47056 * 293.85285 * 1 2 3 29 28 H 1.09002 * 109.47687 * 44.31969 * 3 2 1 30 29 H 1.09000 * 109.47291 * 164.32239 * 3 2 1 31 30 H 1.07998 * 126.40289 * 359.93690 * 5 4 3 32 31 H 1.09003 * 109.47149 * 89.99926 * 7 6 5 33 32 H 1.08998 * 109.47534 * 209.99868 * 7 6 5 34 33 H 1.09001 * 109.47198 * 330.00248 * 7 6 5 35 34 H 1.08999 * 109.47135 * 186.04762 * 13 2 1 36 35 H 1.09004 * 109.47013 * 306.04514 * 13 2 1 37 36 H 1.08001 * 119.99896 * 359.97438 * 15 14 13 38 37 H 1.07990 * 120.00373 * 179.97438 * 16 15 14 39 38 H 1.07999 * 119.99894 * 179.97438 * 17 16 15 40 39 H 1.07999 * 119.99513 * 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 1.4690 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.8472 1.9663 -1.3767 5 6 0.9374 2.8838 -1.7785 6 7 1.1704 3.1306 -3.0915 7 6 0.4056 4.0686 -3.9171 8 7 2.1597 2.4234 -3.5061 9 6 2.6352 1.6875 -2.5198 10 6 3.7667 0.7464 -2.5957 11 8 4.2987 0.5152 -3.6726 12 8 4.1738 0.1965 -1.5819 13 6 1.9954 -0.7659 1.1376 14 6 1.6370 -2.2203 0.9730 15 6 0.4487 -2.7020 1.4892 16 6 0.1196 -4.0362 1.3377 17 6 0.9786 -4.8883 0.6695 18 6 2.1667 -4.4063 0.1522 19 9 4.2940 -6.5157 -1.4976 20 9 3.0954 -6.6259 0.4335 21 9 3.4883 -4.4188 -1.8779 22 9 2.0461 -6.1459 -1.5294 23 9 4.5376 -4.8989 0.0849 24 6 2.4937 -3.0715 0.2999 25 1 -0.3633 0.6060 -0.8298 26 1 -0.3634 -1.0218 -0.1099 27 1 -0.3633 0.4156 0.9399 28 1 1.4393 1.9742 0.7180 29 1 3.0493 1.3561 0.2777 30 1 0.1691 3.3346 -1.1679 31 1 0.8643 5.0560 -3.8649 32 1 0.4026 3.7236 -4.9511 33 1 -0.6191 4.1241 -3.5496 34 1 3.0797 -0.6610 1.1757 35 1 1.5611 -0.3871 2.0628 36 1 -0.2227 -2.0360 2.0109 37 1 -0.8086 -4.4126 1.7413 38 1 0.7218 -5.9307 0.5515 39 1 3.4220 -2.6952 -0.1038 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 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 REAL300018534624.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 00:48:27 Heat of formation + Delta-G solvation = 369.544842 kcal Electronic energy + Delta-G solvation = -34333.186541 eV Core-core repulsion = 28674.372822 eV Total energy + Delta-G solvation = -5658.813719 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.118 amu Computer time = 47.23 seconds Orbital eigenvalues (eV) -42.78359 -42.55454 -42.41898 -42.28625 -42.01942 -41.56783 -40.39050 -37.27252 -36.44783 -33.13883 -32.18057 -31.98162 -31.54986 -30.15010 -27.55392 -27.18690 -25.79296 -23.35959 -22.75198 -21.38049 -20.93638 -19.65904 -17.84851 -17.34456 -16.30677 -16.11091 -15.78182 -15.34386 -15.22704 -14.68019 -14.50915 -14.08604 -13.91178 -13.83622 -13.41394 -13.29392 -13.15712 -13.05419 -12.90426 -12.76838 -12.74570 -12.59702 -12.47055 -12.42840 -12.35432 -12.23467 -12.15778 -12.12370 -12.06221 -12.00328 -11.92978 -11.84600 -11.56027 -11.37317 -11.12120 -10.72149 -10.28187 -9.83776 -9.69598 -9.65208 -9.64547 -8.28227 -8.03324 -7.88503 -7.43420 -7.31064 -7.20197 -3.58305 -3.08241 -2.06838 0.21904 0.40276 2.60364 2.76682 3.25028 3.36584 3.70013 3.89438 4.17946 4.30144 4.39210 4.44162 4.76735 4.90035 5.09332 5.15663 5.25081 5.28818 5.34554 5.39586 5.42062 5.49708 5.50823 5.61479 5.68734 5.70131 5.80709 5.95988 6.01684 6.13868 6.28865 6.43293 6.59388 6.77831 7.24600 7.35652 7.56499 7.68676 9.03626 10.63608 11.14982 Molecular weight = 352.12amu Principal moments of inertia in cm(-1) A = 0.013037 B = 0.003585 C = 0.003124 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2147.280610 B = 7808.238446 C = 8960.081118 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.020 3.980 2 N -0.516 5.516 3 C 0.154 3.846 4 C -0.167 4.167 5 C -0.043 4.043 6 N -0.317 5.317 7 C 0.098 3.902 8 N -0.275 5.275 9 C 0.016 3.984 10 C 0.562 3.438 11 O -0.681 6.681 12 O -0.672 6.672 13 C 0.095 3.905 14 C -0.010 4.010 15 C -0.102 4.102 16 C -0.071 4.071 17 C -0.114 4.114 18 C 0.368 3.632 19 F -0.151 7.151 20 F -0.199 7.199 21 F -0.107 7.107 22 F -0.188 7.188 23 F -0.159 7.159 24 C -0.084 4.084 25 H 0.070 0.930 26 H 0.062 0.938 27 H 0.021 0.979 28 H 0.030 0.970 29 H 0.097 0.903 30 H 0.161 0.839 31 H 0.071 0.929 32 H 0.088 0.912 33 H 0.082 0.918 34 H 0.108 0.892 35 H 0.058 0.942 36 H 0.160 0.840 37 H 0.172 0.828 38 H 0.175 0.825 39 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.200 1.363 15.136 23.711 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 -0.128 4.128 2 N -0.240 5.240 3 C 0.027 3.973 4 C -0.178 4.178 5 C -0.187 4.187 6 N -0.105 5.105 7 C -0.044 4.044 8 N -0.108 5.108 9 C -0.148 4.148 10 C 0.395 3.605 11 O -0.594 6.594 12 O -0.585 6.585 13 C -0.033 4.033 14 C -0.010 4.010 15 C -0.120 4.120 16 C -0.088 4.088 17 C -0.132 4.132 18 C 0.362 3.638 19 F -0.151 7.151 20 F -0.198 7.198 21 F -0.105 7.105 22 F -0.186 7.186 23 F -0.158 7.158 24 C -0.102 4.102 25 H 0.088 0.912 26 H 0.081 0.919 27 H 0.040 0.960 28 H 0.048 0.952 29 H 0.115 0.885 30 H 0.178 0.822 31 H 0.090 0.910 32 H 0.107 0.893 33 H 0.100 0.900 34 H 0.126 0.874 35 H 0.076 0.924 36 H 0.177 0.823 37 H 0.190 0.810 38 H 0.193 0.807 39 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges -17.627 1.234 13.459 22.212 hybrid contribution -0.008 -0.315 0.588 0.667 sum -17.635 0.920 14.047 22.564 Atomic orbital electron populations 1.22509 0.88252 1.01828 1.00194 1.61648 1.06579 1.14902 1.40828 1.20112 1.01018 0.85062 0.91143 1.20193 0.99018 1.01341 0.97278 1.22422 1.04254 1.04949 0.87054 1.45587 1.24855 1.32326 1.07687 1.21844 0.94632 0.91602 0.96276 1.73867 1.01593 1.08051 1.27310 1.25630 1.01459 0.99626 0.88036 1.15703 0.79498 0.78930 0.86415 1.90760 1.62976 1.70501 1.35199 1.90662 1.68705 1.57724 1.41396 1.21186 1.03325 0.86181 0.92562 1.20040 0.91533 0.95470 0.94002 1.21723 0.96055 0.95914 0.98337 1.21269 0.98375 0.91620 0.97541 1.21717 0.88835 1.05054 0.97560 1.26801 0.73920 0.71946 0.91157 1.99998 1.79968 1.35429 1.99665 1.99917 1.74376 1.60973 1.84485 1.99931 1.90923 1.27096 1.92588 1.99919 1.50526 1.69676 1.98435 1.99922 1.73095 1.46881 1.95886 1.21899 1.04823 0.86208 0.97263 0.91157 0.91926 0.96029 0.95213 0.88494 0.82155 0.91005 0.89347 0.89955 0.87404 0.92438 0.82281 0.81045 0.80739 0.79369 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 859. 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 0.02 0.23 8.90 60.06 0.53 0.77 16 2 N -0.52 -7.91 4.67 -245.83 -1.15 -9.06 16 3 C 0.15 2.60 4.74 -4.98 -0.02 2.58 16 4 C -0.17 -3.47 5.11 -104.38 -0.53 -4.00 16 5 C -0.04 -0.73 11.10 -16.92 -0.19 -0.92 16 6 N -0.32 -5.96 3.71 -67.99 -0.25 -6.21 16 7 C 0.10 1.18 11.32 59.85 0.68 1.85 16 8 N -0.28 -6.97 11.98 33.38 0.40 -6.57 16 9 C 0.02 0.43 7.13 -82.83 -0.59 -0.16 16 10 C 0.56 18.81 8.05 34.45 0.28 19.09 16 11 O -0.68 -25.69 18.00 -20.56 -0.37 -26.06 16 12 O -0.67 -22.18 16.36 -20.55 -0.34 -22.51 16 13 C 0.09 1.11 5.10 -4.98 -0.03 1.08 16 14 C -0.01 -0.10 4.89 -104.63 -0.51 -0.61 16 15 C -0.10 -0.62 8.00 -39.58 -0.32 -0.94 16 16 C -0.07 -0.37 10.05 -39.58 -0.40 -0.77 16 17 C -0.11 -1.05 8.62 -39.58 -0.34 -1.39 16 18 C 0.37 5.23 4.82 -39.58 -0.19 5.03 16 19 F -0.15 -3.65 16.66 2.25 0.04 -3.61 16 20 F -0.20 -3.85 15.31 2.25 0.03 -3.81 16 21 F -0.11 -2.54 15.31 2.25 0.03 -2.50 16 22 F -0.19 -3.79 15.32 2.25 0.03 -3.76 16 23 F -0.16 -3.42 15.31 2.25 0.03 -3.39 16 24 C -0.08 -1.18 8.28 -39.58 -0.33 -1.51 16 25 H 0.07 0.92 7.23 -51.93 -0.38 0.55 16 26 H 0.06 0.63 6.30 -51.93 -0.33 0.30 16 27 H 0.02 0.18 8.12 -51.93 -0.42 -0.24 16 28 H 0.03 0.39 8.00 -51.93 -0.42 -0.03 16 29 H 0.10 1.86 6.98 -51.93 -0.36 1.50 16 30 H 0.16 1.90 8.06 -52.49 -0.42 1.48 16 31 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 32 H 0.09 1.06 8.14 -51.93 -0.42 0.63 16 33 H 0.08 0.68 8.13 -51.93 -0.42 0.26 16 34 H 0.11 1.47 7.77 -51.93 -0.40 1.06 16 35 H 0.06 0.45 8.05 -51.93 -0.42 0.03 16 36 H 0.16 0.46 8.02 -52.49 -0.42 0.04 16 37 H 0.17 0.19 8.06 -52.49 -0.42 -0.23 16 38 H 0.18 1.45 7.40 -52.49 -0.39 1.06 16 39 H 0.19 3.31 7.40 -52.49 -0.39 2.92 16 LS Contribution 354.53 15.07 5.34 5.34 Total: -1.00 -48.21 354.53 -4.18 -52.39 By element: Atomic # 1 Polarization: 15.69 SS G_CDS: -6.03 Total: 9.65 kcal Atomic # 6 Polarization: 22.06 SS G_CDS: -1.96 Total: 20.10 kcal Atomic # 7 Polarization: -20.84 SS G_CDS: -1.00 Total: -21.84 kcal Atomic # 8 Polarization: -47.87 SS G_CDS: -0.71 Total: -48.57 kcal Atomic # 9 Polarization: -17.24 SS G_CDS: 0.18 Total: -17.07 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -48.21 -4.18 -52.39 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. REAL300018534624.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 421.936 kcal (2) G-P(sol) polarization free energy of solvation -48.210 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 373.726 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.181 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.391 kcal (6) G-S(sol) free energy of system = (1) + (5) 369.545 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 47.23 seconds