Wall clock time and date at job start Mon Jan 13 2020 18:26:32 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 O 2 2 C 1.21920 * 1 3 3 O 1.21918 * 119.99734 * 2 1 4 4 C 1.50701 * 119.99936 * 179.72689 * 2 1 3 5 5 C 1.52998 * 109.47225 * 359.97438 * 4 2 1 6 6 C 1.53002 * 109.47370 * 179.97438 * 5 4 2 7 7 C 1.52998 * 109.47370 * 180.02562 * 6 5 4 8 8 C 1.50701 * 109.47225 * 180.02562 * 7 6 5 9 9 O 1.21290 * 119.99864 * 0.02562 * 8 7 6 10 10 N 1.34778 * 119.99986 * 180.02562 * 8 7 6 11 11 C 1.39919 * 119.99543 * 175.36663 * 10 8 7 12 12 C 1.38849 * 120.07551 * 35.33345 * 11 10 8 13 13 C 1.38139 * 119.92802 * 180.02562 * 12 11 10 14 14 C 1.38259 * 120.07088 * 0.02562 * 13 12 11 15 15 C 1.38306 * 120.14247 * 359.97438 * 14 13 12 16 Xx 1.81000 * 119.96391 * 180.02562 * 15 14 13 17 16 F 8.96543 * 159.54130 * 236.89140 * 7 1 2 18 17 F 1.61001 * 90.00057 * 314.99943 * 16 15 14 19 18 F 1.60997 * 90.00123 * 135.00205 * 16 15 14 20 19 F 1.60998 * 89.99963 * 44.99947 * 16 15 14 21 20 F 1.61001 * 89.99621 * 225.00196 * 16 15 14 22 21 C 1.38091 * 120.06736 * 359.68596 * 15 14 13 23 22 H 1.08995 * 109.47150 * 120.00339 * 4 2 1 24 23 H 1.09000 * 109.47123 * 239.99778 * 4 2 1 25 24 H 1.09004 * 109.47425 * 300.00104 * 5 4 2 26 25 H 1.09000 * 109.47008 * 60.00006 * 5 4 2 27 26 H 1.08995 * 109.47135 * 300.00717 * 6 5 4 28 27 H 1.09008 * 109.46835 * 60.00349 * 6 5 4 29 28 H 1.09004 * 109.46996 * 300.00495 * 7 6 5 30 29 H 1.09000 * 109.47008 * 60.00076 * 7 6 5 31 30 H 0.96993 * 119.99659 * 355.35691 * 10 8 7 32 31 H 1.07992 * 120.03668 * 359.97438 * 12 11 10 33 32 H 1.08001 * 119.96381 * 179.97438 * 13 12 11 34 33 H 1.07999 * 119.92674 * 179.97438 * 14 13 12 35 34 H 1.07999 * 120.03060 * 180.02562 * 22 15 14 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 0.9785 -2.4680 0.0124 6 6 1.7434 -3.7931 0.0181 7 6 0.7492 -4.9560 0.0236 8 6 1.5027 -6.2611 0.0298 9 8 2.7156 -6.2610 0.0303 10 7 0.8288 -7.4282 0.0349 11 6 1.5251 -8.6384 -0.0572 12 6 2.7672 -8.7743 0.5482 13 6 3.4522 -9.9703 0.4549 14 6 2.9025 -11.0310 -0.2409 15 6 1.6654 -10.8988 -0.8451 16 9 0.3123 -13.5298 -2.5604 17 9 2.3706 -12.5578 -2.4634 18 9 -0.4705 -12.0239 -1.0452 19 9 1.3614 -13.2847 -0.5562 20 9 0.5388 -11.2970 -2.9522 21 6 0.9725 -9.7082 -0.7496 22 1 2.5994 -1.3671 -0.8834 23 1 2.5994 -1.3586 0.8964 24 1 0.3521 -2.4059 0.9023 25 1 0.3515 -2.4147 -0.8776 26 1 2.3695 -3.8549 -0.8720 27 1 2.3707 -3.8466 0.9080 28 1 0.1228 -4.8942 0.9135 29 1 0.1223 -4.9022 -0.8664 30 1 -0.1388 -7.4292 0.1025 31 1 3.1977 -7.9458 1.0908 32 1 4.4186 -10.0765 0.9253 33 1 3.4403 -11.9649 -0.3127 34 1 0.0064 -9.6058 -1.2213 RHF calculation, no. of doubly occupied orbitals= 60 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=WATER REAL300000674722.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:26:32 Heat of formation + Delta-G solvation = 181.588991 kcal Electronic energy + Delta-G solvation = -27351.624192 eV Core-core repulsion = 22064.357245 eV Total energy + Delta-G solvation = -5287.266948 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 314.095 amu Computer time = 34.35 seconds Orbital eigenvalues (eV) -44.33720 -44.19285 -44.13880 -44.04185 -43.48382 -42.10626 -40.20374 -39.68070 -36.41506 -35.98316 -34.85206 -32.54090 -32.16810 -30.69659 -26.60695 -24.26847 -24.04333 -22.11078 -21.36607 -20.00013 -19.01831 -18.08352 -17.84502 -17.27263 -16.73478 -16.33417 -16.17385 -15.87566 -15.51627 -15.36206 -15.20051 -15.08767 -14.98121 -14.89363 -14.71281 -14.23996 -14.13287 -14.10451 -13.99341 -13.85670 -13.67052 -13.62383 -13.56586 -13.43900 -13.31506 -13.24407 -12.55464 -12.24840 -12.14896 -12.01655 -11.96031 -11.85678 -11.42538 -11.36360 -11.16474 -10.76299 -10.37361 -10.28903 -9.85448 -9.54793 -5.21195 -4.75296 -3.16422 -0.69664 -0.53703 1.30284 1.58367 2.00172 2.80131 3.03958 3.13150 3.26980 3.42498 3.63536 3.77372 3.88781 4.11472 4.15190 4.27245 4.41901 4.50951 4.60568 4.68529 4.71551 4.78022 4.88499 4.89929 4.97366 5.00411 5.19925 5.25718 5.42691 5.59655 6.08417 6.84050 8.01059 8.31538 Molecular weight = 314.10amu Principal moments of inertia in cm(-1) A = 0.030277 B = 0.002341 C = 0.002261 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 924.577454 B =11960.201810 C =12383.608392 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.730 6.730 2 C 0.459 3.541 3 O -0.756 6.756 4 C -0.169 4.169 5 C -0.086 4.086 6 C -0.095 4.095 7 C -0.133 4.133 8 C 0.530 3.470 9 O -0.535 6.535 10 N -0.658 5.658 11 C 0.213 3.787 12 C -0.106 4.106 13 C -0.008 4.008 14 C -0.121 4.121 15 C 0.349 3.651 16 F -0.220 7.220 17 F -0.152 7.152 18 F -0.168 7.168 19 F -0.156 7.156 20 F -0.165 7.165 21 C -0.152 4.152 22 H 0.072 0.928 23 H 0.075 0.925 24 H 0.055 0.945 25 H 0.051 0.949 26 H 0.063 0.937 27 H 0.069 0.931 28 H 0.128 0.872 29 H 0.121 0.879 30 H 0.439 0.561 31 H 0.183 0.817 32 H 0.229 0.771 33 H 0.191 0.809 34 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.232 -30.112 4.922 30.957 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 -0.649 6.649 2 C 0.299 3.701 3 O -0.676 6.676 4 C -0.208 4.208 5 C -0.124 4.124 6 C -0.133 4.133 7 C -0.172 4.172 8 C 0.320 3.680 9 O -0.411 6.411 10 N -0.305 5.305 11 C 0.116 3.884 12 C -0.125 4.125 13 C -0.026 4.026 14 C -0.139 4.139 15 C 0.344 3.656 16 F -0.220 7.220 17 F -0.151 7.151 18 F -0.167 7.167 19 F -0.155 7.155 20 F -0.163 7.163 21 C -0.172 4.172 22 H 0.090 0.910 23 H 0.093 0.907 24 H 0.074 0.926 25 H 0.070 0.930 26 H 0.081 0.919 27 H 0.088 0.912 28 H 0.146 0.854 29 H 0.139 0.861 30 H 0.280 0.720 31 H 0.200 0.800 32 H 0.245 0.755 33 H 0.208 0.792 34 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges 5.849 -29.609 4.934 30.582 hybrid contribution -1.275 -0.907 -1.042 1.880 sum 4.574 -30.516 3.891 31.101 Atomic orbital electron populations 1.90537 1.19826 1.91770 1.62723 1.19609 0.86505 0.89088 0.74880 1.90568 1.74686 1.38296 1.64062 1.22219 0.99849 0.96437 1.02312 1.21140 0.96881 0.92506 1.01862 1.21296 0.97349 0.91524 1.03135 1.21727 0.99320 0.88534 1.07642 1.21277 0.88023 0.85402 0.73285 1.90724 1.15188 1.87296 1.47854 1.43681 1.12682 1.02058 1.72070 1.17316 0.93379 0.84220 0.93518 1.22268 0.93100 1.00003 0.97177 1.21871 1.00886 0.86120 0.93699 1.22248 0.91066 1.04594 0.95997 1.27215 0.87639 0.59130 0.91661 2.00000 1.47632 1.78416 1.95959 1.99921 1.23555 1.93799 1.97784 1.99919 1.49436 1.68576 1.98765 1.99918 1.55272 1.83884 1.76401 1.99920 1.73518 1.52185 1.90706 1.21311 1.06304 0.87097 1.02469 0.90978 0.90688 0.92626 0.93024 0.91857 0.91180 0.85433 0.86129 0.72014 0.79981 0.75484 0.79171 0.79760 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 916. 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 -0.73 -51.34 16.88 19.06 0.32 -51.02 16 2 C 0.46 30.19 8.05 71.24 0.57 30.76 16 3 O -0.76 -56.06 18.00 19.06 0.34 -55.72 16 4 C -0.17 -7.92 5.78 29.85 0.17 -7.75 16 5 C -0.09 -3.07 4.50 30.59 0.14 -2.94 16 6 C -0.10 -2.23 4.50 30.59 0.14 -2.09 16 7 C -0.13 -1.72 5.70 29.85 0.17 -1.55 16 8 C 0.53 6.10 7.67 87.66 0.67 6.77 16 9 O -0.54 -9.42 13.43 -3.06 -0.04 -9.46 16 10 N -0.66 -3.36 5.34 -303.50 -1.62 -4.98 16 11 C 0.21 1.28 6.29 38.15 0.24 1.52 16 12 C -0.11 -0.39 8.70 22.39 0.19 -0.20 16 13 C -0.01 0.01 10.04 22.25 0.22 0.23 16 14 C -0.12 -0.61 8.62 22.29 0.19 -0.42 16 15 C 0.35 4.46 4.82 22.25 0.11 4.57 16 16 F -0.22 -8.20 16.66 44.97 0.75 -7.45 16 17 F -0.15 -4.09 15.31 44.97 0.69 -3.40 16 18 F -0.17 -4.61 15.29 44.97 0.69 -3.92 16 19 F -0.16 -4.08 15.30 44.97 0.69 -3.39 16 20 F -0.16 -4.71 15.32 44.97 0.69 -4.02 16 21 C -0.15 -1.32 8.54 22.39 0.19 -1.13 16 22 H 0.07 3.16 8.14 -2.39 -0.02 3.14 16 23 H 0.07 3.24 8.14 -2.39 -0.02 3.22 16 24 H 0.05 2.04 8.10 -2.39 -0.02 2.02 16 25 H 0.05 1.93 8.10 -2.39 -0.02 1.91 16 26 H 0.06 1.56 8.10 -2.39 -0.02 1.54 16 27 H 0.07 1.63 8.10 -2.38 -0.02 1.61 16 28 H 0.13 1.11 8.14 -2.38 -0.02 1.09 16 29 H 0.12 1.23 8.14 -2.39 -0.02 1.21 16 30 H 0.44 -0.36 8.82 -92.71 -0.82 -1.17 16 31 H 0.18 0.87 6.24 -2.91 -0.02 0.85 16 32 H 0.23 -2.10 8.06 -2.91 -0.02 -2.12 16 33 H 0.19 0.62 7.39 -2.91 -0.02 0.60 16 34 H 0.19 1.50 7.39 -2.91 -0.02 1.48 16 Total: -1.00 -104.64 317.63 4.46 -100.18 By element: Atomic # 1 Polarization: 16.44 SS G_CDS: -1.06 Total: 15.39 kcal Atomic # 6 Polarization: 24.77 SS G_CDS: 3.01 Total: 27.79 kcal Atomic # 7 Polarization: -3.36 SS G_CDS: -1.62 Total: -4.98 kcal Atomic # 8 Polarization: -116.82 SS G_CDS: 0.62 Total: -116.19 kcal Atomic # 9 Polarization: -25.68 SS G_CDS: 3.50 Total: -22.18 kcal Total: -104.64 4.46 -100.18 kcal The number of atoms in the molecule is 34 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. REAL300000674722.mol2 35 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 281.767 kcal (2) G-P(sol) polarization free energy of solvation -104.640 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 177.127 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.462 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.178 kcal (6) G-S(sol) free energy of system = (1) + (5) 181.589 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.35 seconds