Wall clock time and date at job start Tue Jan 14 2020 11:38:49 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 C 1.52998 * 1 3 3 C 1.53001 * 109.46962 * 2 1 4 4 C 1.52995 * 109.47029 * 119.99833 * 2 1 3 5 5 C 1.53001 * 109.47383 * 300.00396 * 4 2 1 6 6 C 1.50701 * 109.47042 * 180.02562 * 5 4 2 7 7 O 1.21922 * 120.00354 * 359.97438 * 6 5 4 8 8 O 1.21919 * 119.99672 * 179.97438 * 6 5 4 9 9 N 1.46500 * 109.47069 * 240.00017 * 2 1 3 10 10 C 1.34779 * 120.00373 * 60.00117 * 9 2 1 11 11 O 1.21588 * 119.99663 * 359.97438 * 10 9 2 12 12 N 1.34772 * 120.00112 * 180.02562 * 10 9 2 13 13 C 1.39950 * 119.99641 * 175.37344 * 12 10 9 14 14 C 1.38864 * 120.06572 * 215.35327 * 13 12 10 15 15 C 1.38112 * 119.92914 * 179.97438 * 14 13 12 16 16 C 1.38286 * 120.07001 * 0.02562 * 15 14 13 17 Xx 1.80996 * 119.93112 * 179.97438 * 16 15 14 18 17 F 9.67584 * 102.82580 * 222.85264 * 9 1 2 19 18 F 1.60998 * 90.00025 * 134.99775 * 17 16 15 20 19 F 1.61005 * 90.00048 * 315.00005 * 17 16 15 21 20 F 1.61005 * 90.00176 * 224.99939 * 17 16 15 22 21 F 1.61001 * 90.00154 * 44.99915 * 17 16 15 23 22 C 1.38279 * 120.13715 * 359.97429 * 16 15 14 24 23 C 1.38114 * 120.07310 * 359.79080 * 23 16 15 25 24 H 1.09006 * 109.46857 * 60.00084 * 1 2 3 26 25 H 1.09003 * 109.47383 * 179.97438 * 1 2 3 27 26 H 1.08997 * 109.47553 * 300.00460 * 1 2 3 28 27 H 1.08998 * 109.47245 * 60.00198 * 3 2 1 29 28 H 1.09000 * 109.46761 * 179.97438 * 3 2 1 30 29 H 1.08997 * 109.47168 * 299.99833 * 3 2 1 31 30 H 1.09005 * 109.47163 * 60.00418 * 4 2 1 32 31 H 1.09000 * 109.47266 * 179.97438 * 4 2 1 33 32 H 1.09000 * 109.46440 * 299.99671 * 5 4 2 34 33 H 1.09000 * 109.47326 * 59.99539 * 5 4 2 35 34 H 0.96995 * 120.00022 * 239.99851 * 9 2 1 36 35 H 0.96995 * 120.00307 * 355.36475 * 12 10 9 37 36 H 1.08002 * 120.03991 * 359.96078 * 14 13 12 38 37 H 1.07997 * 119.96698 * 179.97438 * 15 14 13 39 38 H 1.08001 * 119.96177 * 180.02562 * 23 16 15 40 39 H 1.08003 * 120.03793 * 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 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0399 -0.7212 1.2492 5 6 1.5299 0.0000 2.4985 6 6 2.0328 -0.7101 3.7289 7 8 2.7337 -1.7014 3.6171 8 8 1.7386 -0.2932 4.8362 9 7 2.0183 -0.6906 -1.1962 10 6 1.6928 -0.2302 -2.4203 11 8 0.9934 0.7581 -2.5319 12 7 2.1416 -0.8658 -3.5207 13 6 1.7255 -0.4467 -4.7895 14 6 1.5241 -1.3790 -5.7988 15 6 1.1130 -0.9623 -7.0497 16 6 0.9024 0.3818 -7.2978 17 9 -0.1152 1.4058 -10.3981 18 9 -0.7279 1.8928 -8.2605 19 9 1.4565 -0.0454 -9.6170 20 9 1.4460 2.1156 -8.8999 21 9 -0.7175 -0.2681 -8.9777 22 6 1.1020 1.3125 -6.2948 23 6 1.5085 0.9017 -5.0404 24 1 -0.3633 0.5139 -0.8901 25 1 -0.3634 -1.0277 -0.0005 26 1 -0.3634 0.5139 0.8899 27 1 1.6766 1.9563 0.8900 28 1 3.1299 1.4425 0.0005 29 1 1.6766 1.9563 -0.8900 30 1 1.6767 -1.7489 1.2492 31 1 3.1299 -0.7216 1.2490 32 1 1.8933 1.0276 2.4984 33 1 0.4399 0.0000 2.4985 34 1 2.5760 -1.4792 -1.1072 35 1 2.7530 -1.6137 -3.4333 36 1 1.6891 -2.4287 -5.6059 37 1 0.9566 -1.6867 -7.8352 38 1 0.9363 2.3614 -6.4916 39 1 1.6639 1.6291 -4.2573 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 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 REAL300013477260.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 11:38:49 Heat of formation + Delta-G solvation = 240.019518 kcal Electronic energy + Delta-G solvation = -32188.957852 eV Core-core repulsion = 26527.723493 eV Total energy + Delta-G solvation = -5661.234359 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 25.22 seconds Orbital eigenvalues (eV) -43.17036 -43.04506 -42.93768 -42.86909 -42.59329 -41.65273 -40.04690 -37.84127 -36.62258 -35.40503 -32.94601 -32.45315 -32.21998 -30.12946 -28.90180 -27.15028 -24.78321 -24.26190 -23.24903 -21.48203 -19.74387 -19.01146 -18.39222 -17.64317 -16.57047 -16.21934 -15.78547 -15.63487 -15.14064 -15.01463 -14.72028 -14.60050 -14.50282 -13.95564 -13.84263 -13.57827 -13.45380 -13.34067 -13.28778 -13.20225 -13.12199 -12.94431 -12.93930 -12.78365 -12.77887 -12.60075 -12.43032 -12.38537 -12.17101 -12.06556 -11.59934 -11.26775 -11.21701 -11.16282 -11.06941 -10.70392 -10.54042 -10.40220 -10.22826 -10.03818 -10.02372 -9.47111 -9.12440 -7.67868 -7.56963 -7.09706 -4.10512 -3.61112 -2.54525 -0.25548 -0.03336 1.86027 2.20683 2.71767 3.23177 3.46733 3.55757 3.81027 3.85946 4.43273 4.53232 4.84186 4.87587 4.93698 5.11224 5.13001 5.24080 5.28731 5.41884 5.69049 5.73042 5.83188 5.87616 6.02583 6.07672 6.17984 6.21602 6.36874 6.43079 6.45286 6.55012 6.92020 6.97039 7.01012 7.45790 8.00031 10.52409 10.89100 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.032414 B = 0.002081 C = 0.002039 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 863.618672 B =13449.531460 C =13729.469460 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.182 3.818 3 C -0.163 4.163 4 C -0.093 4.093 5 C -0.180 4.180 6 C 0.489 3.511 7 O -0.700 6.700 8 O -0.704 6.704 9 N -0.718 5.718 10 C 0.704 3.296 11 O -0.564 6.564 12 N -0.685 5.685 13 C 0.201 3.799 14 C -0.103 4.103 15 C -0.086 4.086 16 C 0.350 3.650 17 F -0.140 7.140 18 F -0.163 7.163 19 F -0.175 7.175 20 F -0.168 7.168 21 F -0.171 7.171 22 C -0.086 4.086 23 C -0.073 4.073 24 H 0.073 0.927 25 H 0.052 0.948 26 H 0.072 0.928 27 H 0.072 0.928 28 H 0.052 0.948 29 H 0.072 0.928 30 H 0.066 0.934 31 H 0.067 0.933 32 H 0.063 0.937 33 H 0.063 0.937 34 H 0.401 0.599 35 H 0.418 0.582 36 H 0.178 0.822 37 H 0.185 0.815 38 H 0.184 0.816 39 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.921 -0.799 -24.327 24.358 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 -0.221 4.221 2 C 0.098 3.902 3 C -0.221 4.221 4 C -0.131 4.131 5 C -0.221 4.221 6 C 0.325 3.675 7 O -0.617 6.617 8 O -0.621 6.621 9 N -0.371 5.371 10 C 0.405 3.595 11 O -0.440 6.440 12 N -0.332 5.332 13 C 0.102 3.898 14 C -0.124 4.124 15 C -0.104 4.104 16 C 0.344 3.656 17 F -0.140 7.140 18 F -0.161 7.161 19 F -0.173 7.173 20 F -0.167 7.167 21 F -0.170 7.170 22 C -0.104 4.104 23 C -0.093 4.093 24 H 0.092 0.908 25 H 0.071 0.929 26 H 0.091 0.909 27 H 0.091 0.909 28 H 0.072 0.928 29 H 0.091 0.909 30 H 0.085 0.915 31 H 0.085 0.915 32 H 0.081 0.919 33 H 0.081 0.919 34 H 0.235 0.765 35 H 0.255 0.745 36 H 0.195 0.805 37 H 0.202 0.798 38 H 0.201 0.799 39 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 0.438 -0.122 -23.864 23.868 hybrid contribution -0.012 -0.241 -1.572 1.590 sum 0.425 -0.363 -25.435 25.442 Atomic orbital electron populations 1.22273 0.94201 1.02200 1.03467 1.20603 0.94398 0.92592 0.82603 1.22269 1.00898 0.95496 1.03460 1.21487 1.01122 0.99247 0.91227 1.22676 1.00930 1.00621 0.97837 1.18286 0.79726 0.83086 0.86413 1.90597 1.47708 1.33039 1.90370 1.90633 1.68210 1.73778 1.29485 1.45580 1.54911 1.32756 1.03810 1.15979 0.80250 0.82958 0.80350 1.90893 1.41845 1.26365 1.84926 1.42814 1.50131 1.37713 1.02572 1.17856 0.94275 0.92459 0.85210 1.20996 1.02359 1.01039 0.87963 1.21482 0.98466 0.92366 0.98121 1.26784 1.05757 0.89642 0.43468 2.00000 1.22898 1.99065 1.92049 1.99921 1.43886 1.97475 1.74835 1.99919 1.27131 1.95081 1.95213 1.99920 1.26815 1.91142 1.98786 1.99919 1.45266 1.84941 1.86839 1.21768 0.98121 1.03859 0.86639 1.21646 0.99297 0.96284 0.92076 0.90846 0.92893 0.90949 0.90932 0.92844 0.90883 0.91481 0.91467 0.91864 0.91861 0.76492 0.74506 0.80506 0.79813 0.79855 0.78987 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 493. 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 -0.16 -2.21 8.05 37.16 0.30 -1.92 16 2 C 0.18 2.42 0.83 -131.82 -0.11 2.31 16 3 C -0.16 -2.16 8.05 37.16 0.30 -1.86 16 4 C -0.09 -1.65 3.67 -26.73 -0.10 -1.75 16 5 C -0.18 -4.08 5.07 -27.88 -0.14 -4.22 16 6 C 0.49 15.36 8.05 36.01 0.29 15.65 16 7 O -0.70 -23.54 16.88 -20.23 -0.34 -23.88 16 8 O -0.70 -24.95 18.00 -20.23 -0.36 -25.31 16 9 N -0.72 -6.73 5.11 -52.42 -0.27 -7.00 16 10 C 0.70 5.92 7.83 -86.92 -0.68 5.24 16 11 O -0.56 -6.24 9.99 5.29 0.05 -6.18 16 12 N -0.68 -2.81 5.34 -14.22 -0.08 -2.88 16 13 C 0.20 0.80 6.30 -83.69 -0.53 0.27 16 14 C -0.10 -0.20 9.97 -39.40 -0.39 -0.60 16 15 C -0.09 -0.37 8.61 -39.61 -0.34 -0.71 16 16 C 0.35 2.66 4.82 -39.55 -0.19 2.47 16 17 F -0.14 -2.50 16.66 2.25 0.04 -2.47 16 18 F -0.16 -2.37 15.30 2.25 0.03 -2.33 16 19 F -0.18 -2.40 15.31 2.25 0.03 -2.37 16 20 F -0.17 -2.38 15.31 2.25 0.03 -2.34 16 21 F -0.17 -2.41 15.30 2.25 0.03 -2.38 16 22 C -0.09 -0.50 8.61 -39.61 -0.34 -0.84 16 23 C -0.07 -0.38 8.69 -39.40 -0.34 -0.72 16 24 H 0.07 0.99 6.16 -51.93 -0.32 0.67 16 25 H 0.05 0.70 8.14 -51.93 -0.42 0.28 16 26 H 0.07 1.04 6.43 -51.93 -0.33 0.70 16 27 H 0.07 1.02 6.43 -51.93 -0.33 0.69 16 28 H 0.05 0.68 8.14 -51.93 -0.42 0.26 16 29 H 0.07 0.93 6.16 -51.93 -0.32 0.61 16 30 H 0.07 1.24 8.10 -51.93 -0.42 0.82 16 31 H 0.07 1.24 8.10 -51.93 -0.42 0.82 16 32 H 0.06 1.34 6.43 -51.93 -0.33 1.01 16 33 H 0.06 1.35 6.43 -51.93 -0.33 1.01 16 34 H 0.40 2.85 8.49 -40.82 -0.35 2.51 16 35 H 0.42 0.37 8.84 -40.82 -0.36 0.01 16 36 H 0.18 -0.24 8.06 -52.49 -0.42 -0.66 16 37 H 0.18 0.62 7.39 -52.49 -0.39 0.23 16 38 H 0.18 1.00 7.39 -52.49 -0.39 0.62 16 39 H 0.19 1.15 6.24 -52.48 -0.33 0.82 16 LS Contribution 338.68 15.07 5.10 5.10 Total: -1.00 -44.43 338.68 -3.89 -48.32 By element: Atomic # 1 Polarization: 16.29 SS G_CDS: -5.90 Total: 10.39 kcal Atomic # 6 Polarization: 15.61 SS G_CDS: -2.28 Total: 13.34 kcal Atomic # 7 Polarization: -9.54 SS G_CDS: -0.34 Total: -9.88 kcal Atomic # 8 Polarization: -54.73 SS G_CDS: -0.65 Total: -55.38 kcal Atomic # 9 Polarization: -12.06 SS G_CDS: 0.18 Total: -11.89 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -44.43 -3.89 -48.32 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. REAL300013477260.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 288.337 kcal (2) G-P(sol) polarization free energy of solvation -44.428 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 243.909 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.889 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.318 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.020 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.22 seconds