Wall clock time and date at job start Tue Jan 14 2020 11:47:19 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 1.21919 * 1 3 3 O 1.21919 * 120.00114 * 2 1 4 4 C 1.50703 * 119.99493 * 179.72861 * 2 1 3 5 5 C 1.52997 * 109.47270 * 359.97438 * 4 2 1 6 6 C 1.53000 * 109.46906 * 180.02562 * 5 4 2 7 7 C 1.53005 * 109.47153 * 179.97438 * 6 5 4 8 8 C 1.52995 * 109.47480 * 179.97438 * 7 6 5 9 9 N 1.46500 * 109.47313 * 180.02562 * 8 7 6 10 10 C 1.34771 * 119.99958 * 180.02562 * 9 8 7 11 11 O 1.21587 * 120.00108 * 0.02562 * 10 9 8 12 12 N 1.34773 * 119.99962 * 179.97438 * 10 9 8 13 13 C 1.39950 * 119.99925 * 175.37389 * 12 10 9 14 14 C 1.38872 * 120.06602 * 215.35639 * 13 12 10 15 15 C 1.38118 * 119.92458 * 179.97438 * 14 13 12 16 16 C 1.38280 * 120.07003 * 0.02562 * 15 14 13 17 Xx 1.81002 * 119.92521 * 179.97438 * 16 15 14 18 17 F 9.67578 * 171.28709 * 338.72766 * 9 1 2 19 18 F 1.60997 * 89.99879 * 134.99916 * 17 16 15 20 19 F 1.60995 * 90.00150 * 315.00262 * 17 16 15 21 20 F 1.60994 * 89.99875 * 225.00049 * 17 16 15 22 21 F 1.61003 * 90.00154 * 45.00126 * 17 16 15 23 22 C 1.38277 * 120.14146 * 359.97438 * 16 15 14 24 23 C 1.38106 * 120.07154 * 359.78586 * 23 16 15 25 24 H 1.09004 * 109.47033 * 119.99601 * 4 2 1 26 25 H 1.09001 * 109.47107 * 239.99374 * 4 2 1 27 26 H 1.09004 * 109.47073 * 299.99951 * 5 4 2 28 27 H 1.08995 * 109.47000 * 60.00202 * 5 4 2 29 28 H 1.08996 * 109.47348 * 300.00133 * 6 5 4 30 29 H 1.08995 * 109.47138 * 60.00271 * 6 5 4 31 30 H 1.09004 * 109.46953 * 300.00013 * 7 6 5 32 31 H 1.09001 * 109.47134 * 59.99753 * 7 6 5 33 32 H 1.08996 * 109.47188 * 300.00239 * 8 7 6 34 33 H 1.09001 * 109.47135 * 59.99759 * 8 7 6 35 34 H 0.97000 * 119.99516 * 359.97438 * 9 8 7 36 35 H 0.97002 * 120.00233 * 355.37693 * 12 10 9 37 36 H 1.08001 * 120.03843 * 359.95891 * 14 13 12 38 37 H 1.08000 * 119.96079 * 179.97438 * 15 14 13 39 38 H 1.08000 * 119.96298 * 180.02562 * 23 16 15 40 39 H 1.07997 * 120.03646 * 180.02562 * 24 23 16 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0062 5 6 0.9783 -2.4680 0.0123 6 6 1.7433 -3.7930 0.0193 7 6 0.7490 -4.9559 0.0261 8 6 1.5138 -6.2810 0.0323 9 7 0.5618 -7.3944 0.0382 10 6 1.0110 -8.6651 0.0449 11 8 2.2064 -8.8873 0.0465 12 7 0.1351 -9.6894 0.0508 13 6 0.5985 -11.0068 -0.0400 14 6 -0.1370 -11.9566 -0.7369 15 6 0.3234 -13.2558 -0.8251 16 6 1.5149 -13.6112 -0.2201 17 9 2.6482 -16.8302 -0.4448 18 9 3.5920 -14.7721 -0.6742 19 9 0.6364 -15.8581 -0.0013 20 9 2.4661 -15.2997 1.2332 21 9 1.7622 -15.3306 -1.9087 22 6 2.2495 -12.6678 0.4744 23 6 1.7972 -11.3659 0.5622 24 1 2.5992 -1.3672 -0.8836 25 1 2.5993 -1.3587 0.8964 26 1 0.3520 -2.4058 0.9023 27 1 0.3514 -2.4146 -0.8777 28 1 2.3699 -3.8555 -0.8704 29 1 2.3699 -3.8461 0.9095 30 1 0.1227 -4.8933 0.9160 31 1 0.1219 -4.9030 -0.8639 32 1 2.1398 -6.3434 -0.8578 33 1 2.1412 -6.3341 0.9221 34 1 -0.3919 -7.2170 0.0381 35 1 -0.8164 -9.5135 0.1180 36 1 -1.0680 -11.6796 -1.2090 37 1 -0.2484 -13.9950 -1.3665 38 1 3.1800 -12.9485 0.9454 39 1 2.3716 -10.6295 1.1044 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). 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 REAL300013477267.mol2 40 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 11:47:19 Heat of formation + Delta-G solvation = 230.426300 kcal Electronic energy + Delta-G solvation = -30512.793171 eV Core-core repulsion = 24851.142819 eV Total energy + Delta-G solvation = -5661.650352 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 16.24 seconds Orbital eigenvalues (eV) -43.93479 -43.57597 -42.90304 -42.78201 -42.24634 -41.74416 -39.93620 -37.31601 -36.55563 -35.66915 -34.28604 -32.54100 -32.15943 -31.07117 -29.75705 -26.17177 -24.38438 -23.49021 -22.15803 -21.77757 -20.67755 -19.32340 -18.78359 -17.45564 -16.83875 -16.43273 -16.23408 -15.95688 -15.51246 -15.22276 -15.04543 -14.78941 -14.56123 -14.23336 -14.14358 -14.10983 -13.90230 -13.78213 -13.63834 -13.39019 -13.18780 -12.98258 -12.87351 -12.83593 -12.73235 -12.60587 -12.45659 -12.40336 -12.17050 -11.86725 -11.80425 -11.64261 -11.46412 -11.04559 -10.76845 -10.73411 -10.69113 -10.41704 -10.31587 -10.10939 -9.86656 -9.77212 -9.33469 -7.58910 -7.48276 -6.99074 -4.49865 -3.68373 -2.55767 -0.33156 -0.11317 1.62055 2.06427 2.49359 3.21043 3.27822 3.44917 3.70488 3.74398 4.30293 4.44104 4.60617 4.73273 4.80807 4.83440 5.00260 5.09764 5.12378 5.41509 5.43401 5.55731 5.56524 5.63443 5.81073 5.95138 5.96587 6.01116 6.19899 6.49609 6.49916 6.63521 7.04577 7.08577 7.15083 7.17493 7.68373 10.60912 10.98805 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.037685 B = 0.001488 C = 0.001464 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 742.820577 B =18816.870479 C =19125.042121 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.487 3.513 3 O -0.708 6.708 4 C -0.185 4.185 5 C -0.092 4.092 6 C -0.118 4.118 7 C -0.131 4.131 8 C 0.133 3.867 9 N -0.729 5.729 10 C 0.702 3.298 11 O -0.565 6.565 12 N -0.683 5.683 13 C 0.202 3.798 14 C -0.105 4.105 15 C -0.078 4.078 16 C 0.302 3.698 17 F -0.109 7.109 18 F -0.277 7.277 19 F -0.119 7.119 20 F -0.064 7.064 21 F -0.187 7.187 22 C -0.076 4.076 23 C -0.081 4.081 24 H 0.056 0.944 25 H 0.056 0.944 26 H 0.059 0.941 27 H 0.059 0.941 28 H 0.061 0.939 29 H 0.061 0.939 30 H 0.070 0.930 31 H 0.070 0.930 32 H 0.072 0.928 33 H 0.072 0.928 34 H 0.402 0.598 35 H 0.418 0.582 36 H 0.176 0.824 37 H 0.180 0.820 38 H 0.180 0.820 39 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.903 -34.208 1.537 34.748 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 -0.617 6.617 2 C 0.323 3.677 3 O -0.625 6.625 4 C -0.225 4.225 5 C -0.130 4.130 6 C -0.156 4.156 7 C -0.169 4.169 8 C 0.010 3.990 9 N -0.383 5.383 10 C 0.402 3.598 11 O -0.441 6.441 12 N -0.330 5.330 13 C 0.104 3.896 14 C -0.126 4.126 15 C -0.096 4.096 16 C 0.292 3.708 17 F -0.109 7.109 18 F -0.272 7.272 19 F -0.116 7.116 20 F -0.062 7.062 21 F -0.185 7.185 22 C -0.094 4.094 23 C -0.101 4.101 24 H 0.074 0.926 25 H 0.074 0.926 26 H 0.078 0.922 27 H 0.078 0.922 28 H 0.079 0.921 29 H 0.079 0.921 30 H 0.089 0.911 31 H 0.089 0.911 32 H 0.091 0.909 33 H 0.091 0.909 34 H 0.237 0.763 35 H 0.256 0.744 36 H 0.193 0.807 37 H 0.197 0.803 38 H 0.197 0.803 39 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges -4.992 -33.880 1.520 34.280 hybrid contribution -0.226 -1.348 -0.188 1.380 sum -5.219 -35.228 1.332 35.637 Atomic orbital electron populations 1.90585 1.18105 1.90737 1.62297 1.18349 0.86439 0.86593 0.76296 1.90613 1.74196 1.34944 1.62734 1.22584 0.99482 0.99868 1.00556 1.21200 0.97799 0.91586 1.02400 1.21621 0.97716 0.94292 1.01953 1.21856 0.99251 0.92741 1.03030 1.21533 0.91098 0.83429 1.02980 1.45263 1.11172 1.03878 1.77948 1.15916 0.85020 0.80811 0.78030 1.90983 1.13584 1.83300 1.56254 1.42690 1.11077 1.02627 1.76653 1.17843 0.94057 0.84280 0.93450 1.21001 1.03267 0.87713 1.00626 1.21347 0.93696 0.96145 0.98406 1.27077 0.91038 0.47198 1.05460 1.99974 1.99083 1.19666 1.92191 1.99936 1.62194 1.80774 1.84321 1.99937 1.57511 1.81035 1.73142 1.99933 1.67696 1.85191 1.53405 1.99914 1.70101 1.95761 1.52703 1.21715 1.02659 0.87499 0.97542 1.21610 0.96991 0.91506 1.00016 0.92568 0.92566 0.92234 0.92226 0.92066 0.92074 0.91116 0.91130 0.90945 0.90927 0.76330 0.74402 0.80725 0.80286 0.80310 0.79415 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 310. 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 -0.70 -24.73 16.88 -20.22 -0.34 -25.07 16 2 C 0.49 16.15 8.05 36.01 0.29 16.44 16 3 O -0.71 -26.07 18.00 -20.22 -0.36 -26.43 16 4 C -0.19 -4.55 5.78 -27.88 -0.16 -4.71 16 5 C -0.09 -1.81 4.50 -26.73 -0.12 -1.93 16 6 C -0.12 -1.58 5.21 -26.73 -0.14 -1.72 16 7 C -0.13 -1.22 5.33 -26.73 -0.14 -1.36 16 8 C 0.13 1.05 5.67 -4.04 -0.02 1.02 16 9 N -0.73 -3.81 5.56 -65.23 -0.36 -4.17 16 10 C 0.70 4.24 8.41 -86.93 -0.73 3.51 16 11 O -0.57 -5.57 13.78 5.29 0.07 -5.50 16 12 N -0.68 -1.40 5.34 -14.22 -0.08 -1.48 16 13 C 0.20 0.53 6.30 -83.68 -0.53 0.00 16 14 C -0.11 -0.08 9.97 -39.39 -0.39 -0.47 16 15 C -0.08 -0.24 8.61 -39.61 -0.34 -0.58 16 16 C 0.30 1.97 4.82 -39.55 -0.19 1.78 16 17 F -0.11 -1.75 16.66 2.25 0.04 -1.71 16 18 F -0.28 -4.12 15.30 2.25 0.03 -4.08 16 19 F -0.12 -1.31 15.31 2.25 0.03 -1.28 16 20 F -0.06 -0.73 15.31 2.25 0.03 -0.69 16 21 F -0.19 -2.53 15.30 2.25 0.03 -2.50 16 22 C -0.08 -0.38 8.61 -39.62 -0.34 -0.72 16 23 C -0.08 -0.34 8.69 -39.40 -0.34 -0.68 16 24 H 0.06 1.29 8.14 -51.93 -0.42 0.87 16 25 H 0.06 1.29 8.14 -51.93 -0.42 0.87 16 26 H 0.06 1.22 8.10 -51.93 -0.42 0.80 16 27 H 0.06 1.22 8.10 -51.93 -0.42 0.80 16 28 H 0.06 0.79 8.14 -51.93 -0.42 0.37 16 29 H 0.06 0.79 8.14 -51.93 -0.42 0.36 16 30 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 31 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 32 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 33 H 0.07 0.62 8.14 -51.93 -0.42 0.20 16 34 H 0.40 0.95 8.49 -40.82 -0.35 0.61 16 35 H 0.42 -0.63 8.84 -40.82 -0.36 -0.99 16 36 H 0.18 -0.48 8.06 -52.49 -0.42 -0.90 16 37 H 0.18 0.39 7.39 -52.49 -0.39 0.00 16 38 H 0.18 0.86 7.39 -52.49 -0.39 0.47 16 39 H 0.19 0.94 6.23 -52.49 -0.33 0.61 16 LS Contribution 355.14 15.07 5.35 5.35 Total: -1.00 -47.12 355.14 -5.16 -52.28 By element: Atomic # 1 Polarization: 11.15 SS G_CDS: -6.46 Total: 4.70 kcal Atomic # 6 Polarization: 13.75 SS G_CDS: -3.16 Total: 10.59 kcal Atomic # 7 Polarization: -5.21 SS G_CDS: -0.44 Total: -5.65 kcal Atomic # 8 Polarization: -56.37 SS G_CDS: -0.63 Total: -57.00 kcal Atomic # 9 Polarization: -10.44 SS G_CDS: 0.18 Total: -10.27 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -47.12 -5.16 -52.28 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. REAL300013477267.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 282.707 kcal (2) G-P(sol) polarization free energy of solvation -47.118 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.163 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.281 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.426 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.24 seconds