Wall clock time and date at job start Tue Jan 14 2020 13:37:28 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 1.22294 * 1 3 3 O 1.22297 * 120.00240 * 2 1 4 4 C 1.47541 * 120.00147 * 179.72249 * 2 1 3 5 5 C 1.39706 * 120.15384 * 0.28080 * 4 2 1 6 6 C 1.37937 * 119.83702 * 179.97438 * 5 4 2 7 7 C 1.38370 * 120.16099 * 0.02562 * 6 5 4 8 8 C 1.38403 * 120.31661 * 359.97438 * 7 6 5 9 9 C 1.37905 * 120.16381 * 359.74798 * 8 7 6 10 10 C 1.50694 * 120.08089 * 180.02562 * 9 8 7 11 11 N 1.46499 * 109.47177 * 259.99474 * 10 9 8 12 12 C 1.34777 * 120.00150 * 180.02562 * 11 10 9 13 13 O 1.21587 * 119.99754 * 0.02562 * 12 11 10 14 14 N 1.34777 * 120.00022 * 180.02562 * 12 11 10 15 15 C 1.39940 * 119.99768 * 175.36428 * 14 12 11 16 16 C 1.38845 * 120.07265 * 35.34918 * 15 14 12 17 17 C 1.38133 * 119.93382 * 179.97438 * 16 15 14 18 18 C 1.38258 * 120.06750 * 0.02562 * 17 16 15 19 19 C 1.38301 * 120.14335 * 0.02562 * 18 17 16 20 Xx 1.80995 * 119.96941 * 179.97438 * 19 18 17 21 20 F 8.83839 * 138.52506 * 162.81307 * 11 1 2 22 21 F 1.61006 * 89.99871 * 314.99508 * 20 19 18 23 22 F 1.60997 * 90.00297 * 134.99622 * 20 19 18 24 23 F 1.60998 * 90.00074 * 44.99359 * 20 19 18 25 24 F 1.61001 * 90.00094 * 224.99651 * 20 19 18 26 25 C 1.38092 * 120.06859 * 359.69182 * 19 18 17 27 26 H 1.07993 * 120.08348 * 359.94925 * 5 4 2 28 27 H 1.07998 * 119.92470 * 179.97438 * 6 5 4 29 28 H 1.07992 * 119.84179 * 179.97438 * 7 6 5 30 29 H 1.08001 * 119.92100 * 179.97438 * 8 7 6 31 30 H 1.08997 * 109.47649 * 20.00095 * 10 9 8 32 31 H 1.09002 * 109.47171 * 140.00293 * 10 9 8 33 32 H 0.96999 * 119.99878 * 0.02562 * 11 10 9 34 33 H 0.96994 * 120.00005 * 355.36759 * 14 12 11 35 34 H 1.07999 * 120.02855 * 359.94930 * 16 15 14 36 35 H 1.07998 * 119.96973 * 179.97438 * 17 16 15 37 36 H 1.08000 * 119.93381 * 179.97438 * 18 17 16 38 37 H 1.07997 * 120.04016 * 180.02562 * 26 19 18 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 1.2229 0.0000 0.0000 3 8 1.8345 1.0591 0.0000 4 6 1.9607 -1.2777 0.0062 5 6 1.2654 -2.4895 0.0061 6 6 1.9618 -3.6802 0.0114 7 6 3.3454 -3.6764 0.0173 8 6 4.0408 -2.4797 0.0174 9 6 3.3580 -1.2816 0.0064 10 6 4.1170 0.0203 0.0059 11 7 4.1452 0.5696 1.3637 12 6 4.7733 1.7373 1.6054 13 8 5.3161 2.3351 0.6963 14 7 4.7997 2.2424 2.8546 15 6 5.5331 3.4033 3.1246 16 6 5.6128 4.4126 2.1745 17 6 6.3370 5.5575 2.4442 18 6 6.9826 5.6988 3.6586 19 6 6.9060 4.6948 4.6068 20 9 8.5048 5.0528 7.6096 21 9 9.0651 5.4214 5.4306 22 9 6.4421 4.3475 6.9589 23 9 7.2025 6.3929 6.3088 24 9 8.3047 3.3760 6.0807 25 6 6.1788 3.5504 4.3455 26 1 0.1855 -2.4940 0.0024 27 1 1.4257 -4.6178 0.0118 28 1 3.8854 -4.6116 0.0218 29 1 5.1208 -2.4842 0.0224 30 1 5.1369 -0.1538 -0.3370 31 1 3.6249 0.7275 -0.6619 32 1 3.7119 0.0929 2.0888 33 1 4.3105 1.8012 3.5665 34 1 5.1094 4.3023 1.2254 35 1 6.3997 6.3427 1.7054 36 1 7.5485 6.5947 3.8671 37 1 6.1190 2.7669 5.0864 RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300013493710.mol2 38 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 13:37:28 Heat of formation + Delta-G solvation = 281.359716 kcal Electronic energy + Delta-G solvation = -33989.620484 eV Core-core repulsion = 28128.349447 eV Total energy + Delta-G solvation = -5861.271037 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 48.23 seconds Orbital eigenvalues (eV) -43.03440 -42.87518 -42.83863 -42.73411 -42.38782 -41.19508 -39.54154 -38.83247 -36.59877 -35.39469 -34.67879 -32.54284 -31.79881 -31.19430 -30.24254 -29.89914 -25.88643 -23.52229 -23.34229 -22.71809 -20.99605 -20.83442 -18.85719 -18.60591 -17.89585 -17.13683 -16.24466 -15.90482 -15.43242 -15.11217 -14.93959 -14.69234 -14.64696 -14.25856 -14.06983 -13.90898 -13.72450 -13.47720 -13.41430 -13.29186 -13.13613 -12.87402 -12.86000 -12.83130 -12.79446 -12.73806 -12.57735 -12.50600 -12.43876 -12.39293 -12.25768 -12.04713 -11.81798 -11.14228 -11.07542 -11.03245 -10.62275 -10.51519 -10.31102 -10.03842 -9.98980 -9.11425 -8.68203 -8.45576 -8.21879 -7.79651 -7.70480 -7.37258 -3.95375 -3.45468 -2.40243 0.09481 0.18321 1.58217 1.77977 2.35645 2.57221 3.19860 3.54466 3.84114 3.93791 4.05316 4.24327 4.33407 4.52071 4.78326 5.10631 5.14286 5.26295 5.35428 5.41512 5.41718 5.60165 5.66820 5.79548 5.82111 5.94583 6.10102 6.10618 6.41347 6.52971 6.55165 6.71458 6.78429 6.84630 7.00654 7.24278 7.48728 7.89221 8.47141 10.23424 10.63342 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.017379 B = 0.002220 C = 0.002137 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1610.757121 B =12606.849613 C =13100.212047 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.517 3.483 3 O -0.669 6.669 4 C -0.120 4.120 5 C -0.090 4.090 6 C -0.130 4.130 7 C -0.132 4.132 8 C -0.120 4.120 9 C -0.087 4.087 10 C 0.183 3.817 11 N -0.693 5.693 12 C 0.711 3.289 13 O -0.573 6.573 14 N -0.681 5.681 15 C 0.244 3.756 16 C -0.102 4.102 17 C -0.040 4.040 18 C -0.133 4.133 19 C 0.388 3.612 20 F -0.150 7.150 21 F -0.162 7.162 22 F -0.171 7.171 23 F -0.169 7.169 24 F -0.162 7.162 25 C -0.160 4.160 26 H 0.127 0.873 27 H 0.115 0.885 28 H 0.115 0.885 29 H 0.116 0.884 30 H 0.055 0.945 31 H 0.117 0.883 32 H 0.396 0.604 33 H 0.417 0.583 34 H 0.186 0.814 35 H 0.183 0.817 36 H 0.177 0.823 37 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.356 2.522 3.151 11.115 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 -0.600 6.600 2 C 0.352 3.648 3 O -0.585 6.585 4 C -0.122 4.122 5 C -0.108 4.108 6 C -0.148 4.148 7 C -0.150 4.150 8 C -0.139 4.139 9 C -0.088 4.088 10 C 0.061 3.939 11 N -0.342 5.342 12 C 0.412 3.588 13 O -0.450 6.450 14 N -0.328 5.328 15 C 0.145 3.855 16 C -0.122 4.122 17 C -0.058 4.058 18 C -0.152 4.152 19 C 0.381 3.619 20 F -0.150 7.150 21 F -0.161 7.161 22 F -0.169 7.169 23 F -0.168 7.168 24 F -0.160 7.160 25 C -0.181 4.181 26 H 0.145 0.855 27 H 0.133 0.867 28 H 0.133 0.867 29 H 0.134 0.866 30 H 0.073 0.927 31 H 0.135 0.865 32 H 0.229 0.771 33 H 0.254 0.746 34 H 0.203 0.797 35 H 0.200 0.800 36 H 0.194 0.806 37 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 10.548 3.252 2.179 11.251 hybrid contribution 0.247 -0.996 2.162 2.393 sum 10.795 2.256 4.341 11.852 Atomic orbital electron populations 1.90750 1.17426 1.90186 1.61643 1.16712 0.86006 0.84749 0.77345 1.90688 1.72966 1.33308 1.61526 1.22868 0.93812 1.00103 0.95466 1.21508 1.00705 0.91466 0.97115 1.21142 0.94319 0.97884 1.01457 1.21058 0.94353 0.97405 1.02213 1.20985 0.99189 0.92160 1.01518 1.20084 0.93659 0.93994 1.01087 1.20291 0.97526 0.92850 0.83247 1.44818 1.56190 1.21111 1.12089 1.15674 0.80188 0.81627 0.81343 1.90886 1.51187 1.60475 1.42443 1.42789 1.50981 1.26714 1.12277 1.16914 0.91415 0.87517 0.89687 1.22195 0.98324 0.90016 1.01711 1.21328 0.94191 0.98890 0.91395 1.21791 1.03385 1.00473 0.89511 1.26325 0.92135 0.95983 0.47420 2.00000 1.90201 1.31667 1.93147 1.99922 1.82706 1.58609 1.74845 1.99920 1.67591 1.54965 1.94420 1.99918 1.99907 1.28126 1.88823 1.99920 1.96022 1.21227 1.98871 1.21250 0.99037 0.98679 0.99173 0.85465 0.86659 0.86736 0.86571 0.92700 0.86517 0.77084 0.74609 0.79687 0.79964 0.80589 0.80305 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 857. 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 -0.68 -22.18 17.25 -20.54 -0.35 -22.53 16 2 C 0.52 14.83 7.98 34.52 0.28 15.10 16 3 O -0.67 -19.64 13.63 -20.54 -0.28 -19.92 16 4 C -0.12 -2.71 5.87 -105.00 -0.62 -3.33 16 5 C -0.09 -1.80 9.60 -39.14 -0.38 -2.18 16 6 C -0.13 -2.06 10.03 -39.64 -0.40 -2.46 16 7 C -0.13 -1.91 10.04 -39.47 -0.40 -2.31 16 8 C -0.12 -1.84 9.66 -39.64 -0.38 -2.22 16 9 C -0.09 -1.64 5.29 -104.19 -0.55 -2.19 16 10 C 0.18 3.34 4.82 -5.20 -0.03 3.32 16 11 N -0.69 -11.08 4.81 -66.42 -0.32 -11.40 16 12 C 0.71 10.61 8.41 -86.92 -0.73 9.88 16 13 O -0.57 -9.83 13.79 5.29 0.07 -9.75 16 14 N -0.68 -7.19 5.34 -14.22 -0.08 -7.26 16 15 C 0.24 2.28 6.29 -83.69 -0.53 1.75 16 16 C -0.10 -0.88 8.70 -39.40 -0.34 -1.22 16 17 C -0.04 -0.22 10.04 -39.61 -0.40 -0.62 16 18 C -0.13 -0.95 8.62 -39.55 -0.34 -1.29 16 19 C 0.39 3.99 4.82 -39.61 -0.19 3.80 16 20 F -0.15 -2.92 16.67 2.25 0.04 -2.89 16 21 F -0.16 -2.55 15.32 2.25 0.03 -2.52 16 22 F -0.17 -2.77 15.29 2.25 0.03 -2.73 16 23 F -0.17 -2.66 15.31 2.25 0.03 -2.63 16 24 F -0.16 -2.64 15.32 2.25 0.03 -2.61 16 25 C -0.16 -1.44 8.54 -39.39 -0.34 -1.78 16 26 H 0.13 2.65 7.65 -52.49 -0.40 2.24 16 27 H 0.12 1.48 8.06 -52.49 -0.42 1.05 16 28 H 0.11 1.29 8.06 -52.49 -0.42 0.87 16 29 H 0.12 1.47 8.03 -52.49 -0.42 1.05 16 30 H 0.05 0.88 8.00 -51.93 -0.42 0.47 16 31 H 0.12 2.64 5.94 -51.93 -0.31 2.33 16 32 H 0.40 5.74 8.48 -40.82 -0.35 5.40 16 33 H 0.42 3.31 8.84 -40.82 -0.36 2.94 16 34 H 0.19 1.94 6.24 -52.49 -0.33 1.61 16 35 H 0.18 0.34 8.06 -52.49 -0.42 -0.08 16 36 H 0.18 1.04 7.39 -52.49 -0.39 0.65 16 37 H 0.18 1.47 7.39 -52.49 -0.39 1.08 16 LS Contribution 343.55 15.07 5.18 5.18 Total: -1.00 -39.62 343.55 -5.57 -45.18 By element: Atomic # 1 Polarization: 24.24 SS G_CDS: -4.63 Total: 19.61 kcal Atomic # 6 Polarization: 19.61 SS G_CDS: -5.34 Total: 14.27 kcal Atomic # 7 Polarization: -18.27 SS G_CDS: -0.40 Total: -18.67 kcal Atomic # 8 Polarization: -51.65 SS G_CDS: -0.56 Total: -52.21 kcal Atomic # 9 Polarization: -13.55 SS G_CDS: 0.18 Total: -13.37 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -39.62 -5.57 -45.18 kcal The number of atoms in the molecule is 37 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. REAL300013493710.mol2 38 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 326.543 kcal (2) G-P(sol) polarization free energy of solvation -39.617 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 286.925 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.565 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.183 kcal (6) G-S(sol) free energy of system = (1) + (5) 281.360 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 48.24 seconds