Wall clock time and date at job start Tue Jan 14 2020 14:02:05 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 1.21929 * 1 3 3 O 1.21912 * 120.00206 * 2 1 4 4 C 1.50704 * 119.99349 * 179.72196 * 2 1 3 5 5 C 1.53002 * 109.47416 * 30.00382 * 4 2 1 6 6 C 1.52998 * 109.46804 * 179.97438 * 5 4 2 7 7 C 1.53004 * 109.47454 * 299.99718 * 6 5 4 8 8 C 1.53002 * 109.46885 * 60.00332 * 7 6 5 9 9 N 1.46496 * 109.47157 * 180.02562 * 8 7 6 10 10 C 1.34777 * 119.99917 * 274.99752 * 9 8 7 11 11 O 1.21589 * 119.99626 * 0.02562 * 10 9 8 12 12 N 1.34776 * 120.00461 * 180.02562 * 10 9 8 13 13 C 1.39941 * 120.00064 * 175.36577 * 12 10 9 14 14 C 1.38837 * 120.07246 * 35.34675 * 13 12 10 15 15 C 1.38135 * 119.93533 * 179.97438 * 14 13 12 16 16 C 1.38258 * 120.06574 * 0.02562 * 15 14 13 17 17 C 1.38305 * 120.14033 * 359.97438 * 16 15 14 18 Xx 1.81002 * 119.96678 * 179.97438 * 17 16 15 19 18 F 8.83842 * 154.19589 * 5.80451 * 9 1 2 20 19 F 1.61000 * 90.00188 * 315.00629 * 18 17 16 21 20 F 1.60994 * 90.00004 * 135.00216 * 18 17 16 22 21 F 1.60997 * 89.99849 * 45.00296 * 18 17 16 23 22 F 1.60997 * 90.00151 * 225.00296 * 18 17 16 24 23 C 1.38093 * 120.06969 * 359.70247 * 17 16 15 25 24 C 1.53001 * 109.46644 * 150.00602 * 4 2 1 26 25 H 1.08996 * 109.47141 * 269.99950 * 4 2 1 27 26 H 1.08993 * 109.46601 * 299.99785 * 5 4 2 28 27 H 1.08998 * 109.46603 * 59.99882 * 5 4 2 29 28 H 1.08996 * 109.47241 * 59.99882 * 6 5 4 30 29 H 1.09003 * 109.46716 * 179.97438 * 6 5 4 31 30 H 1.08997 * 109.47253 * 180.02562 * 7 6 5 32 31 H 1.08999 * 109.47037 * 300.00827 * 7 6 5 33 32 H 1.09004 * 109.47128 * 59.99509 * 8 7 6 34 33 H 0.96998 * 120.00042 * 95.00305 * 9 8 7 35 34 H 0.97000 * 119.99581 * 355.36087 * 12 10 9 36 35 H 1.08002 * 120.03772 * 359.95060 * 14 13 12 37 36 H 1.08001 * 119.96978 * 179.97438 * 15 14 13 38 37 H 1.08001 * 119.93619 * 179.97438 * 16 15 14 39 38 H 1.08000 * 120.03363 * 179.97438 * 24 17 16 40 39 H 1.09006 * 109.46910 * 299.99385 * 25 4 2 41 40 H 1.08999 * 109.47886 * 59.99466 * 25 4 2 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0063 5 6 1.1458 -2.3749 -0.7098 6 6 1.9110 -3.6998 -0.7039 7 6 3.2477 -3.5200 -1.4263 8 6 4.0746 -2.4503 -0.7102 9 7 5.3542 -2.2777 -1.4022 10 6 6.3913 -3.0886 -1.1134 11 8 6.2646 -3.9636 -0.2787 12 7 7.5687 -2.9295 -1.7496 13 6 8.6732 -3.7063 -1.3820 14 6 8.4948 -5.0232 -0.9803 15 6 9.5871 -5.7875 -0.6185 16 6 10.8570 -5.2421 -0.6556 17 6 11.0381 -3.9305 -1.0553 18 9 14.1831 -2.5939 -1.1400 19 9 13.0172 -3.8652 0.3401 20 9 12.3881 -2.5769 -2.5430 21 9 13.2512 -4.5547 -1.8171 22 9 12.1540 -1.8873 -0.3858 23 6 9.9509 -3.1633 -1.4245 24 6 3.3096 -1.1258 -0.7157 25 1 2.1543 -1.6149 1.0355 26 1 0.1934 -2.5027 -0.1954 27 1 0.9642 -2.0652 -1.7390 28 1 2.0930 -4.0096 0.3252 29 1 1.3217 -4.4620 -1.2137 30 1 3.7926 -4.4640 -1.4225 31 1 3.0657 -3.2101 -2.4553 32 1 4.2565 -2.7601 0.3189 33 1 5.4551 -1.5798 -2.0682 34 1 7.6505 -2.2767 -2.4624 35 1 7.5030 -5.4497 -0.9503 36 1 9.4489 -6.8119 -0.3056 37 1 11.7095 -5.8414 -0.3719 38 1 10.0929 -2.1390 -1.7362 39 1 3.1280 -0.8161 -1.7449 40 1 3.8987 -0.3637 -0.2056 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 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 REAL300013493729.mol2 41 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 14:02:05 Heat of formation + Delta-G solvation = 233.364390 kcal Electronic energy + Delta-G solvation = -33723.115626 eV Core-core repulsion = 27933.366538 eV Total energy + Delta-G solvation = -5789.749087 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 14.92 seconds Orbital eigenvalues (eV) -43.49960 -43.45624 -42.83226 -42.63671 -42.48949 -41.54301 -39.88599 -38.45884 -36.52208 -35.47843 -34.18872 -32.30735 -31.99293 -30.76173 -30.17984 -28.67377 -24.05427 -23.73242 -22.86884 -21.89838 -21.13507 -19.91611 -19.07804 -18.07215 -17.67093 -17.22424 -16.47364 -15.79013 -15.54652 -15.08291 -14.86881 -14.52328 -14.30241 -14.24704 -14.14010 -14.05908 -13.89133 -13.74868 -13.39344 -13.31977 -13.25440 -13.18557 -13.11741 -12.98396 -12.87238 -12.53479 -12.47145 -12.31551 -12.29689 -12.11439 -12.01952 -11.72161 -11.46212 -11.33850 -11.04757 -11.00730 -10.74138 -10.66185 -10.28073 -10.22992 -10.01446 -9.87051 -9.84045 -9.40675 -9.04338 -7.64252 -7.53905 -7.01969 -4.15056 -3.79682 -2.47331 -0.07426 -0.02030 1.87970 2.30899 2.75048 3.37625 3.54382 3.70706 3.85295 4.13677 4.20570 4.58312 4.93183 4.96374 5.06332 5.15945 5.17483 5.29701 5.36018 5.40311 5.51857 5.68906 5.78290 5.85781 5.97181 6.03790 6.06305 6.10869 6.15904 6.28126 6.48551 6.51893 6.62976 6.80566 6.95993 7.10220 7.17652 7.42983 7.99498 10.54279 10.92222 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.020543 B = 0.002117 C = 0.001995 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1362.688693 B =13223.245553 C =14032.334683 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.496 3.504 3 O -0.700 6.700 4 C -0.150 4.150 5 C -0.096 4.096 6 C -0.116 4.116 7 C -0.124 4.124 8 C 0.157 3.843 9 N -0.721 5.721 10 C 0.706 3.294 11 O -0.567 6.567 12 N -0.682 5.682 13 C 0.231 3.769 14 C -0.103 4.103 15 C -0.046 4.046 16 C -0.129 4.129 17 C 0.390 3.610 18 F -0.015 7.015 19 F -0.220 7.220 20 F -0.245 7.245 21 F -0.187 7.187 22 F -0.118 7.118 23 C -0.156 4.156 24 C -0.097 4.097 25 H 0.065 0.935 26 H 0.068 0.932 27 H 0.054 0.946 28 H 0.060 0.940 29 H 0.059 0.941 30 H 0.060 0.940 31 H 0.061 0.939 32 H 0.089 0.911 33 H 0.401 0.599 34 H 0.418 0.582 35 H 0.181 0.819 36 H 0.181 0.819 37 H 0.178 0.822 38 H 0.179 0.821 39 H 0.060 0.940 40 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.878 -17.161 -5.909 26.188 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 -0.613 6.613 2 C 0.331 3.669 3 O -0.616 6.616 4 C -0.171 4.171 5 C -0.133 4.133 6 C -0.154 4.154 7 C -0.163 4.163 8 C 0.054 3.946 9 N -0.373 5.373 10 C 0.406 3.594 11 O -0.443 6.443 12 N -0.329 5.329 13 C 0.133 3.867 14 C -0.123 4.123 15 C -0.064 4.064 16 C -0.148 4.148 17 C 0.382 3.618 18 F -0.015 7.015 19 F -0.217 7.217 20 F -0.242 7.242 21 F -0.185 7.185 22 F -0.117 7.117 23 C -0.177 4.177 24 C -0.135 4.135 25 H 0.084 0.916 26 H 0.087 0.913 27 H 0.073 0.927 28 H 0.078 0.922 29 H 0.078 0.922 30 H 0.078 0.922 31 H 0.080 0.920 32 H 0.108 0.892 33 H 0.235 0.765 34 H 0.255 0.745 35 H 0.198 0.802 36 H 0.198 0.802 37 H 0.195 0.805 38 H 0.196 0.804 39 H 0.079 0.921 40 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 18.372 -17.520 -5.142 25.902 hybrid contribution 1.671 1.106 -0.774 2.148 sum 20.043 -16.414 -5.916 26.573 Atomic orbital electron populations 1.90622 1.17993 1.90396 1.62280 1.18151 0.86249 0.86128 0.76361 1.90611 1.74020 1.34506 1.62499 1.22214 0.94885 1.01649 0.98357 1.21293 0.98676 0.92672 1.00685 1.21568 0.95161 0.98487 1.00228 1.21897 0.96415 0.98258 0.99690 1.21278 0.79658 0.97322 0.96337 1.45456 1.11609 1.35477 1.44744 1.15879 0.79598 0.82783 0.81126 1.90939 1.82259 1.35202 1.35946 1.42752 1.08000 1.42704 1.39481 1.16884 0.82925 0.89408 0.97509 1.22064 1.02459 0.91238 0.96534 1.21313 0.86314 1.01166 0.97589 1.21834 0.99850 0.90406 1.02662 1.26128 0.43737 0.86473 1.05482 1.99966 1.65654 1.42750 1.93145 1.99928 1.86995 1.45377 1.89377 1.99924 1.98606 1.94735 1.30977 1.99915 1.72879 1.51363 1.94333 1.99955 1.95452 1.83962 1.32351 1.21306 0.85998 1.04190 1.06184 1.21524 0.96530 0.93886 1.01588 0.91641 0.91291 0.92721 0.92151 0.92244 0.92154 0.92014 0.89249 0.76475 0.74485 0.80230 0.80217 0.80504 0.80359 0.92109 0.90829 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 255. 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 -24.05 17.07 -20.23 -0.35 -24.40 16 2 C 0.50 15.48 7.55 36.01 0.27 15.75 16 3 O -0.70 -23.90 17.08 -20.22 -0.35 -24.24 16 4 C -0.15 -3.41 2.65 -91.77 -0.24 -3.66 16 5 C -0.10 -1.88 4.80 -26.73 -0.13 -2.01 16 6 C -0.12 -1.71 5.92 -26.73 -0.16 -1.87 16 7 C -0.12 -1.62 5.50 -26.73 -0.15 -1.77 16 8 C 0.16 2.20 2.45 -67.95 -0.17 2.03 16 9 N -0.72 -7.39 5.08 -58.70 -0.30 -7.69 16 10 C 0.71 6.89 8.37 -86.92 -0.73 6.16 16 11 O -0.57 -7.09 13.46 5.29 0.07 -7.02 16 12 N -0.68 -4.13 5.34 -14.23 -0.08 -4.21 16 13 C 0.23 1.40 6.29 -83.69 -0.53 0.87 16 14 C -0.10 -0.53 8.69 -39.40 -0.34 -0.88 16 15 C -0.05 -0.14 10.04 -39.61 -0.40 -0.54 16 16 C -0.13 -0.69 8.62 -39.55 -0.34 -1.03 16 17 C 0.39 3.27 4.82 -39.61 -0.19 3.08 16 18 F -0.02 -0.24 16.65 2.25 0.04 -0.21 16 19 F -0.22 -3.12 15.30 2.25 0.03 -3.08 16 20 F -0.25 -3.54 15.30 2.25 0.03 -3.51 16 21 F -0.19 -2.60 15.30 2.25 0.03 -2.56 16 22 F -0.12 -1.65 15.32 2.25 0.03 -1.62 16 23 C -0.16 -1.04 8.54 -39.39 -0.34 -1.38 16 24 C -0.10 -1.79 4.27 -26.75 -0.11 -1.90 16 25 H 0.07 1.45 8.14 -51.93 -0.42 1.03 16 26 H 0.07 1.46 7.85 -51.93 -0.41 1.05 16 27 H 0.05 1.09 8.14 -51.93 -0.42 0.67 16 28 H 0.06 0.87 8.14 -51.93 -0.42 0.45 16 29 H 0.06 0.77 8.14 -51.93 -0.42 0.34 16 30 H 0.06 0.74 8.14 -51.93 -0.42 0.31 16 31 H 0.06 0.78 8.14 -51.93 -0.42 0.35 16 32 H 0.09 1.38 7.58 -51.93 -0.39 0.98 16 33 H 0.40 3.15 8.62 -40.82 -0.35 2.80 16 34 H 0.42 1.31 8.84 -40.82 -0.36 0.95 16 35 H 0.18 1.08 6.24 -52.49 -0.33 0.75 16 36 H 0.18 -0.05 8.06 -52.49 -0.42 -0.47 16 37 H 0.18 0.81 7.39 -52.49 -0.39 0.42 16 38 H 0.18 1.10 7.39 -52.49 -0.39 0.71 16 39 H 0.06 1.12 8.14 -51.93 -0.42 0.69 16 40 H 0.07 1.47 7.85 -51.93 -0.41 1.06 16 LS Contribution 351.23 15.07 5.29 5.29 Total: -1.00 -42.78 351.23 -5.48 -48.26 By element: Atomic # 1 Polarization: 18.50 SS G_CDS: -6.41 Total: 12.10 kcal Atomic # 6 Polarization: 16.43 SS G_CDS: -3.55 Total: 12.88 kcal Atomic # 7 Polarization: -11.52 SS G_CDS: -0.37 Total: -11.89 kcal Atomic # 8 Polarization: -55.04 SS G_CDS: -0.62 Total: -55.66 kcal Atomic # 9 Polarization: -11.15 SS G_CDS: 0.18 Total: -10.98 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -42.78 -5.48 -48.26 kcal The number of atoms in the molecule is 40 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. REAL300013493729.mol2 41 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 281.629 kcal (2) G-P(sol) polarization free energy of solvation -42.782 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 238.846 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.482 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.264 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.364 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.92 seconds