Wall clock time and date at job start Mon Jan 13 2020 18:17:49 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 * 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 1.22293 * 1 3 3 O 1.22291 * 119.99649 * 2 1 4 4 C 1.47391 * 120.00016 * 179.72966 * 2 1 3 5 5 C 1.32909 * 119.87532 * 85.06870 * 4 2 1 6 6 C 1.47806 * 119.87819 * 359.97438 * 5 4 2 7 7 O 1.21528 * 119.99713 * 5.19230 * 6 5 4 8 8 N 1.34776 * 119.99629 * 185.19468 * 6 5 4 9 9 C 1.39745 * 119.99329 * 185.82069 * 8 6 5 10 10 C 1.38903 * 120.07661 * 26.21477 * 9 8 6 11 11 C 1.38123 * 119.92159 * 179.97438 * 10 9 8 12 12 C 1.38267 * 120.07915 * 0.02562 * 11 10 9 13 13 C 1.38319 * 120.14712 * 359.97285 * 12 11 10 14 Xx 1.81002 * 119.95694 * 180.02562 * 13 12 11 15 14 F 9.03885 * 106.26669 * 229.02117 * 5 1 2 16 15 F 1.61002 * 90.00256 * 315.00303 * 14 13 12 17 16 F 1.60998 * 89.99920 * 135.00581 * 14 13 12 18 17 F 1.60996 * 89.99986 * 45.00600 * 14 13 12 19 18 F 1.61003 * 89.99833 * 225.00384 * 14 13 12 20 19 C 1.38073 * 120.07897 * 359.72832 * 13 12 11 21 20 C 1.51435 * 120.24891 * 179.97438 * 5 4 2 22 21 C 1.53036 * 108.54450 * 288.63693 * 21 5 4 23 22 C 1.51733 * 110.84633 * 85.69013 * 22 21 5 24 23 C 1.51733 * 113.98606 * 292.78709 * 23 22 21 25 24 C 1.51434 * 119.87374 * 264.78807 * 4 2 1 26 25 H 0.96992 * 120.00543 * 5.81896 * 8 6 5 27 26 H 1.08001 * 120.04149 * 359.97438 * 10 9 8 28 27 H 1.08006 * 119.95634 * 180.02562 * 11 10 9 29 28 H 1.07994 * 119.92744 * 179.97438 * 12 11 10 30 29 H 1.07996 * 120.03888 * 180.02562 * 20 13 12 31 30 H 1.09006 * 109.62181 * 48.35398 * 21 5 4 32 31 H 1.09001 * 109.62914 * 168.91570 * 21 5 4 33 32 H 1.08992 * 109.20363 * 206.04748 * 22 21 5 34 33 H 1.09006 * 109.19832 * 325.34521 * 22 21 5 35 34 H 1.09009 * 108.58080 * 53.94881 * 23 22 21 36 35 H 1.09002 * 108.58091 * 171.61537 * 23 22 21 37 36 H 1.08997 * 109.20695 * 187.57192 * 24 23 22 38 37 H 1.08998 * 109.19833 * 306.86571 * 24 23 22 39 38 H 1.08998 * 109.58844 * 11.31221 * 25 4 2 40 39 H 1.09003 * 109.36042 * 131.69560 * 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9599 -1.2764 0.0060 5 6 2.2051 -1.9047 -1.1392 6 6 1.7373 -1.3211 -2.4141 7 8 1.2135 -0.2245 -2.4243 8 7 1.8916 -2.0051 -3.5650 9 6 1.5618 -1.4057 -4.7835 10 6 1.6040 -0.0234 -4.9132 11 6 1.2779 0.5658 -6.1192 12 6 0.9093 -0.2188 -7.1965 13 6 0.8663 -1.5955 -7.0707 14 9 -0.0469 -3.5255 -9.7417 15 9 -0.8394 -1.6165 -8.7909 16 9 1.6067 -3.6188 -8.1781 17 9 1.3387 -1.7441 -9.4420 18 9 -0.5713 -3.4912 -7.5269 19 6 1.1970 -2.1914 -5.8699 20 6 2.9620 -3.2163 -1.1429 21 6 4.4274 -2.9336 -0.8040 22 6 4.6370 -2.8985 0.6984 23 6 3.9572 -1.7308 1.3889 24 6 2.4403 -1.8638 1.3165 25 1 2.2315 -2.9134 -3.5477 26 1 1.8914 0.5901 -4.0721 27 1 1.3109 1.6405 -6.2208 28 1 0.6544 0.2445 -8.1382 29 1 1.1636 -3.2665 -5.7726 30 1 2.5363 -3.8867 -0.3963 31 1 2.8963 -3.6742 -2.1299 32 1 5.0524 -3.7156 -1.2351 33 1 4.7143 -1.9715 -1.2286 34 1 4.2529 -3.8254 1.1245 35 1 5.7072 -2.8453 0.8986 36 1 4.2658 -1.7032 2.4339 37 1 4.2574 -0.8027 0.9026 38 1 1.9854 -1.3245 2.1473 39 1 2.1625 -2.9168 1.3640 RHF calculation, no. of doubly occupied orbitals= 67 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=WATER REAL300000674716.mol2 40 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 18:17:49 Heat of formation + Delta-G solvation = 214.978529 kcal Electronic energy + Delta-G solvation = -34156.003447 eV Core-core repulsion = 28458.194479 eV Total energy + Delta-G solvation = -5697.808969 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 18.48 seconds Orbital eigenvalues (eV) -44.31483 -44.19670 -44.09074 -44.02047 -43.51964 -42.34189 -40.76101 -39.39740 -38.47852 -36.36810 -34.75751 -33.63567 -32.97458 -32.55715 -31.12980 -26.88727 -26.23196 -24.40469 -24.17220 -22.33029 -21.77051 -20.94109 -19.98177 -18.51649 -17.99601 -17.75011 -17.01561 -16.50535 -16.42074 -15.95601 -15.65991 -15.51165 -15.34390 -15.22455 -15.08874 -14.94493 -14.85070 -14.73775 -14.69700 -14.34055 -14.16890 -14.16431 -14.09168 -14.06722 -13.94135 -13.87501 -13.61332 -13.56058 -13.54298 -13.22234 -13.19129 -12.73188 -12.25294 -12.24399 -12.17369 -11.87474 -11.82598 -11.49552 -11.39806 -11.35322 -11.06419 -10.79415 -10.38733 -10.18161 -9.96621 -9.69404 -9.56282 -5.19691 -4.74708 -3.26620 -0.74675 -0.59651 0.33062 1.50780 1.77067 2.18467 2.77804 3.04297 3.08462 3.22299 3.37096 3.60650 3.69768 3.78535 3.93717 4.02731 4.09163 4.13222 4.23292 4.36774 4.42496 4.53495 4.63912 4.70780 4.73466 4.77434 4.80397 4.85877 4.99561 5.15385 5.20506 5.23932 5.29417 5.34302 5.42682 5.55634 5.63555 6.12170 6.86618 8.09091 8.36904 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.016897 B = 0.002985 C = 0.002751 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1656.679176 B = 9377.589220 C =10174.984940 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.734 6.734 2 C 0.518 3.482 3 O -0.730 6.730 4 C -0.081 4.081 5 C -0.193 4.193 6 C 0.544 3.456 7 O -0.521 6.521 8 N -0.646 5.646 9 C 0.218 3.782 10 C -0.129 4.129 11 C -0.006 4.006 12 C -0.121 4.121 13 C 0.366 3.634 14 F -0.213 7.213 15 F -0.156 7.156 16 F -0.166 7.166 17 F -0.156 7.156 18 F -0.167 7.167 19 C -0.154 4.154 20 C -0.065 4.065 21 C -0.115 4.115 22 C -0.113 4.113 23 C -0.109 4.109 24 C -0.074 4.074 25 H 0.436 0.564 26 H 0.159 0.841 27 H 0.227 0.773 28 H 0.204 0.796 29 H 0.198 0.802 30 H 0.097 0.903 31 H 0.097 0.903 32 H 0.104 0.896 33 H 0.042 0.958 34 H 0.084 0.916 35 H 0.078 0.922 36 H 0.086 0.914 37 H 0.033 0.967 38 H 0.046 0.954 39 H 0.112 0.888 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.793 -8.738 -7.190 15.637 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 -0.653 6.653 2 C 0.357 3.643 3 O -0.649 6.649 4 C -0.085 4.085 5 C -0.196 4.196 6 C 0.336 3.664 7 O -0.396 6.396 8 N -0.293 5.293 9 C 0.120 3.880 10 C -0.149 4.149 11 C -0.023 4.023 12 C -0.139 4.139 13 C 0.361 3.639 14 F -0.213 7.213 15 F -0.155 7.155 16 F -0.165 7.165 17 F -0.154 7.154 18 F -0.166 7.166 19 C -0.174 4.174 20 C -0.102 4.102 21 C -0.152 4.152 22 C -0.151 4.151 23 C -0.147 4.147 24 C -0.111 4.111 25 H 0.279 0.721 26 H 0.176 0.824 27 H 0.243 0.757 28 H 0.221 0.779 29 H 0.215 0.785 30 H 0.115 0.885 31 H 0.115 0.885 32 H 0.123 0.877 33 H 0.061 0.939 34 H 0.103 0.897 35 H 0.097 0.903 36 H 0.104 0.896 37 H 0.052 0.948 38 H 0.065 0.935 39 H 0.130 0.870 Dipole moment (debyes) X Y Z Total from point charges 10.290 -7.626 -7.023 14.607 hybrid contribution -0.761 -0.846 -0.889 1.444 sum 9.529 -8.472 -7.912 15.006 Atomic orbital electron populations 1.90693 1.19643 1.91238 1.63702 1.17296 0.85701 0.86950 0.74305 1.90673 1.74393 1.36219 1.63591 1.23841 0.90986 0.95915 0.97780 1.21442 1.07151 1.01621 0.89386 1.19303 0.77510 0.84783 0.84850 1.90902 1.41058 1.21963 1.85654 1.43397 1.64127 1.19720 1.02074 1.17287 0.96150 0.90623 0.83928 1.22211 0.98668 0.93587 1.00436 1.21771 0.93486 1.01432 0.85600 1.22274 1.01810 0.85251 1.04553 1.27068 1.05927 0.73696 0.57226 2.00000 1.30070 1.99428 1.91783 1.99923 1.39438 1.86289 1.89831 1.99918 1.20915 1.96433 1.99226 1.99919 1.29144 1.93247 1.93137 1.99920 1.49188 1.98035 1.69429 1.21147 1.04242 1.06008 0.86023 1.20890 0.94712 0.90435 1.04209 1.21352 0.94914 1.02333 0.96644 1.21118 1.01133 0.97740 0.95074 1.21144 0.91938 0.99539 1.02039 1.20762 0.97605 1.01448 0.91275 0.72128 0.82415 0.75701 0.77942 0.78517 0.88450 0.88496 0.87745 0.93901 0.89710 0.90331 0.89563 0.94790 0.93498 0.86964 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 326. 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 -53.73 17.65 23.05 0.41 -53.32 16 2 C 0.52 33.69 4.69 70.23 0.33 34.02 16 3 O -0.73 -52.74 17.91 21.84 0.39 -52.35 16 4 C -0.08 -3.75 5.01 -18.39 -0.09 -3.85 16 5 C -0.19 -6.87 5.17 -18.27 -0.09 -6.96 16 6 C 0.54 20.24 7.51 86.77 0.65 20.89 16 7 O -0.52 -25.84 11.06 19.52 0.22 -25.63 16 8 N -0.65 -15.09 5.30 -306.19 -1.62 -16.71 16 9 C 0.22 4.69 6.40 38.21 0.24 4.93 16 10 C -0.13 -2.82 8.70 22.40 0.19 -2.62 16 11 C -0.01 -0.07 10.04 22.25 0.22 0.15 16 12 C -0.12 -1.77 8.62 22.30 0.19 -1.58 16 13 C 0.37 7.77 4.82 22.25 0.11 7.88 16 14 F -0.21 -8.69 16.66 44.97 0.75 -7.94 16 15 F -0.16 -5.08 15.30 44.97 0.69 -4.39 16 16 F -0.17 -5.29 15.30 44.97 0.69 -4.61 16 17 F -0.16 -4.81 15.31 44.97 0.69 -4.13 16 18 F -0.17 -5.69 15.32 44.97 0.69 -5.00 16 19 C -0.15 -2.91 8.51 22.40 0.19 -2.72 16 20 C -0.07 -1.30 5.43 30.09 0.16 -1.14 16 21 C -0.12 -2.03 5.66 30.19 0.17 -1.86 16 22 C -0.11 -2.03 5.26 29.76 0.16 -1.88 16 23 C -0.11 -3.00 5.64 29.99 0.17 -2.83 16 24 C -0.07 -2.56 5.45 29.90 0.16 -2.39 16 25 H 0.44 6.29 6.61 -92.71 -0.61 5.67 16 26 H 0.16 4.66 5.90 -2.91 -0.02 4.65 16 27 H 0.23 1.09 8.06 -2.91 -0.02 1.06 16 28 H 0.20 2.20 7.39 -2.91 -0.02 2.18 16 29 H 0.20 3.14 7.39 -2.91 -0.02 3.12 16 30 H 0.10 1.68 6.78 -2.38 -0.02 1.66 16 31 H 0.10 1.18 5.95 -2.39 -0.01 1.17 16 32 H 0.10 1.09 8.14 -2.39 -0.02 1.07 16 33 H 0.04 0.97 7.85 -2.38 -0.02 0.95 16 34 H 0.08 1.15 7.87 -2.38 -0.02 1.13 16 35 H 0.08 1.14 8.14 -2.39 -0.02 1.12 16 36 H 0.09 1.98 8.14 -2.39 -0.02 1.96 16 37 H 0.03 1.17 7.85 -2.39 -0.02 1.15 16 38 H 0.05 1.82 8.02 -2.39 -0.02 1.80 16 39 H 0.11 2.96 6.77 -2.39 -0.02 2.95 16 Total: -1.00 -107.14 337.56 4.79 -102.36 By element: Atomic # 1 Polarization: 32.54 SS G_CDS: -0.88 Total: 31.66 kcal Atomic # 6 Polarization: 37.28 SS G_CDS: 2.77 Total: 40.05 kcal Atomic # 7 Polarization: -15.09 SS G_CDS: -1.62 Total: -16.71 kcal Atomic # 8 Polarization: -132.31 SS G_CDS: 1.01 Total: -131.29 kcal Atomic # 9 Polarization: -29.57 SS G_CDS: 3.50 Total: -26.06 kcal Total: -107.14 4.79 -102.36 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. REAL300000674716.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 317.338 kcal (2) G-P(sol) polarization free energy of solvation -107.145 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 210.193 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.786 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.359 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.979 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.48 seconds