Wall clock time and date at job start Tue Jan 14 2020 14:19:35 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 1.50705 * 109.46909 * 180.02562 * 21 20 19 23 22 O 1.21914 * 120.00380 * 359.97438 * 22 21 20 24 23 O 1.21926 * 119.99880 * 179.97438 * 22 21 20 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 31 30 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 32 31 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 33 32 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 34 33 H 0.97000 * 120.00335 * 359.97438 * 18 16 2 35 34 H 1.09001 * 109.47019 * 300.00247 * 19 18 16 36 35 H 1.09000 * 109.47410 * 60.00065 * 19 18 16 37 36 H 1.09001 * 109.47203 * 300.00126 * 20 19 18 38 37 H 1.09000 * 109.46767 * 59.99663 * 20 19 18 39 38 H 1.09005 * 109.47229 * 299.99251 * 21 20 19 40 39 H 1.09000 * 109.47493 * 60.00095 * 21 20 19 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 0.9892 -7.2365 0.0011 22 8 -0.2095 -7.0138 -0.0008 23 8 1.3956 -8.3860 0.0017 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 0.6226 2.8057 1.5663 30 1 1.0328 3.5163 3.8882 31 1 3.0886 2.8126 5.0461 32 1 4.3222 0.6837 1.5625 33 1 0.4951 -2.3344 0.0005 34 1 2.8250 -3.6612 -0.8878 35 1 2.8236 -3.6605 0.8921 36 1 0.5757 -4.7081 0.8900 37 1 0.5778 -4.7085 -0.8899 38 1 2.5964 -6.1492 -0.8865 39 1 2.5938 -6.1483 0.8935 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 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 REAL300013855676.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 14:19:35 Heat of formation + Delta-G solvation = 241.985760 kcal Electronic energy + Delta-G solvation = -32602.877644 eV Core-core repulsion = 26941.728548 eV Total energy + Delta-G solvation = -5661.149096 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 49.64 seconds Orbital eigenvalues (eV) -43.10285 -42.92988 -42.86430 -42.74210 -42.51608 -41.10466 -40.01354 -37.22881 -36.27582 -35.26783 -33.20212 -32.23436 -32.04744 -31.43117 -28.22678 -26.95957 -25.31440 -23.57576 -22.51615 -21.33877 -20.16166 -18.31737 -17.87269 -17.57067 -16.77665 -16.54590 -16.43215 -15.52124 -15.05164 -14.84705 -14.44455 -14.24994 -14.21219 -14.15324 -13.85597 -13.62703 -13.46376 -13.43490 -13.23390 -13.15310 -13.10172 -13.07371 -12.94796 -12.89652 -12.81900 -12.68724 -12.61004 -12.50783 -12.36283 -12.28402 -12.26113 -11.36730 -11.16452 -11.08850 -10.71157 -10.60397 -10.45742 -10.41745 -10.12136 -10.06261 -9.99604 -9.34558 -8.86589 -7.59690 -7.48815 -7.02309 -4.01041 -3.51515 -2.55150 -0.27353 -0.11558 2.07926 2.54295 2.95360 3.21200 3.41863 3.68055 3.79331 3.85188 3.90291 4.26760 4.52242 4.54782 4.69234 4.88448 4.94427 5.03920 5.06162 5.16693 5.21573 5.36559 5.40741 5.45595 5.67971 5.88219 5.91164 6.18080 6.40185 6.44605 6.56599 6.65324 7.01207 7.07691 7.09927 7.74794 8.39892 10.59869 10.97660 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.011600 B = 0.003018 C = 0.002613 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2413.317065 B = 9276.894644 C =10711.794516 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.075 3.925 2 N -0.636 5.636 3 C 0.174 3.826 4 C -0.054 4.054 5 C -0.091 4.091 6 C -0.068 4.068 7 C -0.109 4.109 8 C 0.375 3.625 9 F -0.134 7.134 10 F -0.186 7.186 11 F -0.139 7.139 12 F -0.182 7.182 13 F -0.168 7.168 14 C -0.091 4.091 15 C 0.701 3.299 16 O -0.584 6.584 17 N -0.735 5.735 18 C 0.131 3.869 19 C -0.103 4.103 20 C -0.181 4.181 21 C 0.490 3.510 22 O -0.700 6.700 23 O -0.704 6.704 24 H 0.063 0.937 25 H 0.073 0.927 26 H 0.074 0.926 27 H 0.109 0.891 28 H 0.109 0.891 29 H 0.164 0.836 30 H 0.177 0.823 31 H 0.182 0.818 32 H 0.190 0.810 33 H 0.398 0.602 34 H 0.065 0.935 35 H 0.064 0.936 36 H 0.065 0.935 37 H 0.066 0.934 38 H 0.060 0.940 39 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.718 35.243 2.181 35.506 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 -0.068 4.068 2 N -0.374 5.374 3 C 0.050 3.950 4 C -0.056 4.056 5 C -0.109 4.109 6 C -0.085 4.085 7 C -0.127 4.127 8 C 0.369 3.631 9 F -0.134 7.134 10 F -0.185 7.185 11 F -0.137 7.137 12 F -0.180 7.180 13 F -0.166 7.166 14 C -0.109 4.109 15 C 0.402 3.598 16 O -0.461 6.461 17 N -0.390 5.390 18 C 0.008 3.992 19 C -0.141 4.141 20 C -0.222 4.222 21 C 0.326 3.674 22 O -0.617 6.617 23 O -0.621 6.621 24 H 0.081 0.919 25 H 0.092 0.908 26 H 0.092 0.908 27 H 0.127 0.873 28 H 0.127 0.873 29 H 0.182 0.818 30 H 0.194 0.806 31 H 0.199 0.801 32 H 0.207 0.793 33 H 0.233 0.767 34 H 0.083 0.917 35 H 0.082 0.918 36 H 0.084 0.916 37 H 0.085 0.915 38 H 0.079 0.921 39 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges -3.119 34.864 2.131 35.068 hybrid contribution 1.035 -0.176 0.883 1.372 sum -2.084 34.688 3.014 34.881 Atomic orbital electron populations 1.21837 0.79116 1.03431 1.02451 1.47063 1.06571 1.04242 1.79502 1.20302 1.00321 0.85419 0.89000 1.20697 0.89615 0.96807 0.98446 1.21744 0.99466 0.95188 0.94525 1.21403 0.93073 0.99746 0.94293 1.21936 0.89424 0.96295 1.05037 1.26758 0.54465 0.99233 0.82632 2.00000 1.85475 1.38699 1.89268 1.99917 1.97034 1.25716 1.95816 1.99926 1.76601 1.37322 1.99893 1.99921 1.61682 1.75126 1.81258 1.99920 1.87808 1.61850 1.67050 1.22029 0.98985 1.00128 0.89730 1.15966 0.85426 0.80430 0.77947 1.90940 1.11353 1.86081 1.57740 1.45467 1.10168 1.04945 1.78454 1.21575 0.95024 0.80610 1.02003 1.21434 0.97140 0.92540 1.02992 1.22533 1.01354 0.97126 1.01150 1.18252 0.86453 0.86335 0.76314 1.90586 1.19867 1.88850 1.62413 1.90628 1.83771 1.25090 1.62606 0.91856 0.90831 0.90764 0.87272 0.87320 0.81824 0.80558 0.80052 0.79287 0.76660 0.91712 0.91795 0.91594 0.91521 0.92101 0.92100 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 957. 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 0.07 0.26 10.20 59.85 0.61 0.87 16 2 N -0.64 -4.37 2.86 -188.74 -0.54 -4.91 16 3 C 0.17 0.72 5.53 -5.20 -0.03 0.69 16 4 C -0.05 -0.22 5.46 -104.62 -0.57 -0.79 16 5 C -0.09 -0.06 9.70 -39.58 -0.38 -0.44 16 6 C -0.07 -0.05 10.05 -39.59 -0.40 -0.45 16 7 C -0.11 -0.53 8.62 -39.59 -0.34 -0.88 16 8 C 0.37 3.50 4.82 -39.58 -0.19 3.31 16 9 F -0.13 -2.72 16.66 2.25 0.04 -2.68 16 10 F -0.19 -2.87 15.31 2.25 0.03 -2.84 16 11 F -0.14 -2.54 15.31 2.25 0.03 -2.51 16 12 F -0.18 -2.96 15.32 2.25 0.03 -2.93 16 13 F -0.17 -2.80 15.31 2.25 0.03 -2.77 16 14 C -0.09 -0.74 8.28 -39.58 -0.33 -1.07 16 15 C 0.70 8.62 8.28 -86.92 -0.72 7.90 16 16 O -0.58 -9.34 15.45 5.29 0.08 -9.26 16 17 N -0.74 -9.47 5.42 -65.23 -0.35 -9.82 16 18 C 0.13 2.16 5.67 -4.04 -0.02 2.14 16 19 C -0.10 -2.07 4.62 -26.74 -0.12 -2.19 16 20 C -0.18 -4.54 5.78 -27.88 -0.16 -4.70 16 21 C 0.49 16.30 8.05 36.01 0.29 16.59 16 22 O -0.70 -24.61 16.88 -20.22 -0.34 -24.95 16 23 O -0.70 -26.08 18.00 -20.23 -0.36 -26.44 16 24 H 0.06 0.18 8.14 -51.93 -0.42 -0.24 16 25 H 0.07 0.32 6.36 -51.93 -0.33 -0.01 16 26 H 0.07 0.03 8.06 -51.93 -0.42 -0.39 16 27 H 0.11 0.64 7.36 -51.93 -0.38 0.26 16 28 H 0.11 0.01 8.02 -51.93 -0.42 -0.40 16 29 H 0.16 -0.48 8.05 -52.49 -0.42 -0.90 16 30 H 0.18 -0.51 8.06 -52.48 -0.42 -0.93 16 31 H 0.18 0.78 7.40 -52.48 -0.39 0.40 16 32 H 0.19 2.05 6.92 -52.48 -0.36 1.69 16 33 H 0.40 4.17 6.20 -40.82 -0.25 3.92 16 34 H 0.06 1.09 8.14 -51.93 -0.42 0.67 16 35 H 0.06 1.11 8.14 -51.93 -0.42 0.69 16 36 H 0.07 1.36 8.10 -51.93 -0.42 0.94 16 37 H 0.07 1.36 8.10 -51.93 -0.42 0.94 16 38 H 0.06 1.43 8.14 -51.93 -0.42 1.01 16 39 H 0.06 1.45 8.14 -51.93 -0.42 1.03 16 LS Contribution 354.93 15.07 5.35 5.35 Total: -1.00 -49.42 354.93 -4.71 -54.14 By element: Atomic # 1 Polarization: 14.99 SS G_CDS: -6.35 Total: 8.64 kcal Atomic # 6 Polarization: 23.35 SS G_CDS: -2.37 Total: 20.98 kcal Atomic # 7 Polarization: -13.84 SS G_CDS: -0.89 Total: -14.73 kcal Atomic # 8 Polarization: -60.03 SS G_CDS: -0.62 Total: -60.66 kcal Atomic # 9 Polarization: -13.90 SS G_CDS: 0.18 Total: -13.72 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -49.42 -4.71 -54.14 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. REAL300013855676.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 296.124 kcal (2) G-P(sol) polarization free energy of solvation -49.424 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 246.700 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.714 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.138 kcal (6) G-S(sol) free energy of system = (1) + (5) 241.986 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 49.65 seconds