Wall clock time and date at job start Fri Jan 17 2020 00:27:37 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.46901 * 1 3 3 C 1.46904 * 110.99558 * 2 1 4 4 C 1.50702 * 109.47177 * 284.34164 * 3 2 1 5 5 C 1.37827 * 126.73181 * 284.86655 * 4 3 2 6 6 C 1.46133 * 126.10338 * 0.02562 * 5 4 3 7 7 O 1.22490 * 119.99674 * 354.46159 * 6 5 4 8 8 O 1.22492 * 119.99966 * 174.45471 * 6 5 4 9 9 O 1.35006 * 107.80258 * 180.02562 * 5 4 3 10 10 C 1.33826 * 109.42841 * 359.97438 * 9 5 4 11 11 C 1.35230 * 109.02463 * 359.72568 * 10 9 5 12 12 C 1.46895 * 111.00369 * 123.95230 * 2 1 3 13 13 C 1.50703 * 109.46983 * 66.04546 * 12 2 1 14 14 C 1.38210 * 119.99884 * 270.27200 * 13 12 2 15 15 C 1.38258 * 120.00059 * 179.97438 * 14 13 12 16 16 C 1.38220 * 119.99585 * 359.97438 * 15 14 13 17 17 C 1.38254 * 120.00089 * 359.96709 * 16 15 14 18 Xx 1.81005 * 119.99781 * 179.97438 * 17 16 15 19 18 F 7.25782 * 112.90651 * 192.94665 * 2 1 3 20 19 F 1.61000 * 90.00240 * 315.00519 * 18 17 16 21 20 F 1.61000 * 89.99760 * 135.00519 * 18 17 16 22 21 F 1.60997 * 89.99738 * 45.00688 * 18 17 16 23 22 F 1.61000 * 90.00014 * 225.00267 * 18 17 16 24 23 C 1.38216 * 120.00000 * 359.82299 * 17 16 15 25 24 H 1.08999 * 109.47141 * 53.84147 * 1 2 3 26 25 H 1.08995 * 109.46936 * 173.84687 * 1 2 3 27 26 H 1.09009 * 109.47046 * 293.84094 * 1 2 3 28 27 H 1.08993 * 109.47226 * 44.34366 * 3 2 1 29 28 H 1.09008 * 109.47029 * 164.34659 * 3 2 1 30 29 H 1.08002 * 125.48483 * 179.97438 * 10 9 5 31 30 H 1.08003 * 126.39706 * 180.02562 * 11 10 9 32 31 H 1.08997 * 109.47509 * 186.04886 * 12 2 1 33 32 H 1.09007 * 109.46910 * 306.04801 * 12 2 1 34 33 H 1.07995 * 120.00424 * 359.97438 * 14 13 12 35 34 H 1.07998 * 120.00184 * 179.97438 * 15 14 13 36 35 H 1.07998 * 119.99693 * 179.97438 * 16 15 14 37 36 H 1.07998 * 119.99857 * 179.97438 * 24 17 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 7 1.4690 0.0000 0.0000 3 6 1.9954 1.3715 0.0000 4 6 1.8468 1.9666 -1.3765 5 6 2.6136 1.6804 -2.4855 6 6 3.7278 0.7366 -2.5416 7 8 4.1196 0.1900 -1.5178 8 8 4.2698 0.4919 -3.6125 9 8 2.1518 2.4277 -3.5107 10 6 1.1231 3.1732 -3.0901 11 6 0.8974 2.9151 -1.7820 12 6 1.9955 -0.7659 1.1375 13 6 1.6370 -2.2204 0.9728 14 6 0.4488 -2.7019 1.4891 15 6 0.1196 -4.0362 1.3375 16 6 0.9786 -4.8883 0.6693 17 6 2.1666 -4.4062 0.1519 18 9 4.2940 -6.5155 -1.4978 19 9 3.0955 -6.6259 0.4331 20 9 3.4881 -4.4187 -1.8783 21 9 2.0460 -6.1458 -1.5296 22 9 4.5376 -4.8987 0.0844 23 6 2.4936 -3.0715 0.2996 24 1 -0.3633 0.6063 -0.8297 25 1 -0.3633 -1.0217 -0.1101 26 1 -0.3634 0.4154 0.9401 27 1 1.4394 1.9740 0.7182 28 1 3.0495 1.3561 0.2773 29 1 0.5608 3.8660 -3.6986 30 1 0.1334 3.3620 -1.1631 31 1 3.0798 -0.6610 1.1756 32 1 1.5611 -0.3871 2.0628 33 1 -0.2225 -2.0361 2.0108 34 1 -0.8086 -4.4126 1.7413 35 1 0.7217 -5.9306 0.5513 36 1 3.4218 -2.6950 -0.1042 RHF calculation, no. of doubly occupied orbitals= 64 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534609.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:27:37 Heat of formation + Delta-G solvation = 258.444438 kcal Electronic energy + Delta-G solvation = -32335.771956 eV Core-core repulsion = 26795.385429 eV Total energy + Delta-G solvation = -5540.386526 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 32.71 seconds Orbital eigenvalues (eV) -44.37690 -44.24069 -44.17930 -44.09271 -43.51717 -43.28579 -41.23635 -39.27031 -38.34321 -35.11921 -34.26379 -32.91204 -32.31547 -30.58644 -28.34248 -27.87901 -24.54633 -23.75417 -23.17798 -21.99994 -21.75860 -20.03342 -18.15855 -17.91476 -17.25797 -17.13109 -16.52995 -16.41047 -16.02135 -15.73813 -15.57716 -15.25006 -15.21362 -15.15235 -15.11047 -14.95517 -14.75876 -14.26968 -14.17191 -14.14904 -14.06987 -13.98063 -13.93749 -13.88809 -13.66212 -13.61661 -13.57019 -13.31950 -13.16260 -12.94094 -12.51755 -12.40020 -12.28967 -12.19441 -11.92643 -11.38974 -10.68168 -10.64794 -10.48952 -10.39351 -10.28544 -9.98950 -9.23961 -9.05142 -5.25034 -4.79683 -3.00631 -0.62060 -0.38892 0.57323 1.62072 1.99187 2.33645 2.75581 3.02256 3.24694 3.48351 3.54030 3.59640 3.72426 3.89784 4.00187 4.03335 4.14341 4.33062 4.41432 4.51688 4.53950 4.65634 4.71674 4.73920 4.79012 4.84084 4.88490 5.04292 5.14709 5.22809 5.24415 5.27034 5.73540 6.12574 6.29054 6.38483 7.80156 8.25391 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.013718 B = 0.004188 C = 0.003543 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2040.584954 B = 6683.900628 C = 7901.446405 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.020 3.980 2 N -0.562 5.562 3 C 0.147 3.853 4 C -0.129 4.129 5 C -0.108 4.108 6 C 0.542 3.458 7 O -0.666 6.666 8 O -0.743 6.743 9 O -0.192 6.192 10 C -0.049 4.049 11 C -0.210 4.210 12 C 0.096 3.904 13 C -0.015 4.015 14 C -0.070 4.070 15 C -0.024 4.024 16 C -0.109 4.109 17 C 0.319 3.681 18 F -0.225 7.225 19 F -0.151 7.151 20 F -0.165 7.165 21 F -0.159 7.159 22 F -0.171 7.171 23 C -0.118 4.118 24 H 0.052 0.948 25 H 0.079 0.921 26 H 0.068 0.932 27 H 0.083 0.917 28 H 0.058 0.942 29 H 0.246 0.754 30 H 0.193 0.807 31 H 0.065 0.935 32 H 0.113 0.887 33 H 0.218 0.782 34 H 0.243 0.757 35 H 0.192 0.808 36 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.155 0.333 19.484 30.263 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 -0.127 4.127 2 N -0.286 5.286 3 C 0.020 3.980 4 C -0.131 4.131 5 C -0.160 4.160 6 C 0.380 3.620 7 O -0.582 6.582 8 O -0.663 6.663 9 O -0.087 6.087 10 C -0.117 4.117 11 C -0.229 4.229 12 C -0.031 4.031 13 C -0.016 4.016 14 C -0.087 4.087 15 C -0.040 4.040 16 C -0.127 4.127 17 C 0.315 3.685 18 F -0.224 7.224 19 F -0.150 7.150 20 F -0.164 7.164 21 F -0.158 7.158 22 F -0.170 7.170 23 C -0.136 4.136 24 H 0.071 0.929 25 H 0.097 0.903 26 H 0.086 0.914 27 H 0.101 0.899 28 H 0.077 0.923 29 H 0.262 0.738 30 H 0.210 0.790 31 H 0.083 0.917 32 H 0.131 0.869 33 H 0.235 0.765 34 H 0.259 0.741 35 H 0.209 0.791 36 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -22.560 -0.134 18.790 29.360 hybrid contribution 1.860 -0.429 -1.112 2.209 sum -20.701 -0.562 17.677 27.227 Atomic orbital electron populations 1.22600 0.85203 1.02993 1.01912 1.61417 1.09550 1.13798 1.43854 1.20208 1.00029 0.87467 0.90300 1.21065 0.96447 0.99546 0.96076 1.25078 1.03247 1.00531 0.87179 1.16044 0.80582 0.79694 0.85653 1.90714 1.69402 1.58152 1.39897 1.90768 1.65223 1.72885 1.37393 1.84116 1.41043 1.44720 1.38831 1.25277 0.90687 0.98401 0.97327 1.21929 1.02910 1.02077 0.95952 1.21184 1.01353 0.86890 0.93651 1.20203 0.92694 0.94280 0.94397 1.22357 0.93726 0.97144 0.95495 1.22241 0.98172 0.90109 0.93505 1.22402 0.86532 1.06597 0.97152 1.27949 0.74759 0.72590 0.93204 1.99999 1.76622 1.46693 1.99135 1.99914 1.68706 1.63433 1.82939 1.99932 1.91785 1.30107 1.94569 1.99914 1.43268 1.73834 1.98791 1.99925 1.75209 1.44866 1.97005 1.21753 1.04216 0.87611 1.00031 0.92936 0.90254 0.91397 0.89934 0.92335 0.73847 0.78996 0.91665 0.86945 0.76513 0.74134 0.79064 0.84962 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 698. 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 0.02 0.36 8.90 127.69 1.14 1.50 16 2 N -0.56 -16.43 4.65 -931.63 -4.33 -20.76 16 3 C 0.15 4.84 4.60 85.56 0.39 5.23 16 4 C -0.13 -5.23 5.09 -19.49 -0.10 -5.33 16 5 C -0.11 -5.97 7.18 24.22 0.17 -5.80 16 6 C 0.54 37.94 8.01 69.87 0.56 38.50 16 7 O -0.67 -46.28 16.03 17.12 0.27 -46.01 16 8 O -0.74 -59.05 18.01 20.01 0.36 -58.69 16 9 O -0.19 -9.52 10.66 -0.10 0.00 -9.52 16 10 C -0.05 -1.60 12.06 67.13 0.81 -0.79 16 11 C -0.21 -6.29 10.51 22.05 0.23 -6.06 16 12 C 0.10 2.10 5.10 85.56 0.44 2.54 16 13 C -0.01 -0.28 4.89 -19.87 -0.10 -0.38 16 14 C -0.07 -0.35 8.00 22.27 0.18 -0.17 16 15 C -0.02 -0.06 10.05 22.27 0.22 0.17 16 16 C -0.11 -1.55 8.62 22.27 0.19 -1.36 16 17 C 0.32 9.13 4.82 22.27 0.11 9.24 16 18 F -0.22 -11.87 16.66 44.97 0.75 -11.12 16 19 F -0.15 -5.77 15.31 44.97 0.69 -5.08 16 20 F -0.17 -8.79 15.31 44.97 0.69 -8.10 16 21 F -0.16 -6.53 15.32 44.97 0.69 -5.84 16 22 F -0.17 -8.12 15.31 44.97 0.69 -7.43 16 23 C -0.12 -3.54 8.28 22.27 0.18 -3.36 16 24 H 0.05 1.18 7.23 -2.39 -0.02 1.16 16 25 H 0.08 1.13 6.30 -2.39 -0.02 1.12 16 26 H 0.07 0.63 8.12 -2.38 -0.02 0.61 16 27 H 0.08 1.85 8.00 -2.39 -0.02 1.83 16 28 H 0.06 2.36 6.82 -2.38 -0.02 2.34 16 29 H 0.25 4.89 8.06 -2.91 -0.02 4.87 16 30 H 0.19 3.60 8.06 -2.91 -0.02 3.58 16 31 H 0.06 1.96 7.77 -2.39 -0.02 1.94 16 32 H 0.11 1.20 8.05 -2.38 -0.02 1.18 16 33 H 0.22 -1.12 8.02 -2.91 -0.02 -1.15 16 34 H 0.24 -2.33 8.06 -2.91 -0.02 -2.35 16 35 H 0.19 2.18 7.40 -2.91 -0.02 2.16 16 36 H 0.13 5.56 7.40 -2.91 -0.02 5.54 16 Total: -1.00 -119.75 332.66 3.97 -115.77 By element: Atomic # 1 Polarization: 23.09 SS G_CDS: -0.26 Total: 22.83 kcal Atomic # 6 Polarization: 29.51 SS G_CDS: 4.43 Total: 33.94 kcal Atomic # 7 Polarization: -16.43 SS G_CDS: -4.33 Total: -20.76 kcal Atomic # 8 Polarization: -114.85 SS G_CDS: 0.63 Total: -114.21 kcal Atomic # 9 Polarization: -41.07 SS G_CDS: 3.50 Total: -37.57 kcal Total: -119.75 3.97 -115.77 kcal The number of atoms in the molecule is 36 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. REAL300018534609.mol2 37 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 374.215 kcal (2) G-P(sol) polarization free energy of solvation -119.746 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 254.470 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.975 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.771 kcal (6) G-S(sol) free energy of system = (1) + (5) 258.444 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.71 seconds