Wall clock time and date at job start Mon Jan 13 2020 19:06:00 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 1.46505 * 1 3 3 C 1.46506 * 119.99739 * 2 1 4 4 C 1.50698 * 109.47215 * 90.00027 * 3 2 1 5 5 C 1.38210 * 119.99962 * 270.27160 * 4 3 2 6 6 C 1.38254 * 120.00196 * 179.97438 * 5 4 3 7 7 C 1.38222 * 119.99727 * 359.97438 * 6 5 4 8 8 C 1.38244 * 119.99962 * 359.97438 * 7 6 5 9 Xx 1.81003 * 120.00127 * 179.97438 * 8 7 6 10 9 F 7.25610 * 136.05926 * 81.64538 * 2 1 3 11 10 F 1.60999 * 90.00002 * 315.00141 * 9 8 7 12 11 F 1.61006 * 90.00251 * 134.99786 * 9 8 7 13 12 F 1.61005 * 89.99666 * 45.00042 * 9 8 7 14 13 F 1.60998 * 90.00119 * 224.99651 * 9 8 7 15 14 C 1.38217 * 120.00087 * 359.81338 * 8 7 6 16 15 C 1.34770 * 119.99951 * 179.97438 * 2 1 3 17 16 O 1.21501 * 119.99811 * 185.30341 * 16 2 1 18 17 C 1.48321 * 120.00172 * 5.30273 * 16 2 1 19 18 N 1.30947 * 126.83248 * 6.32693 * 18 16 2 20 19 O 1.20863 * 111.85632 * 180.02562 * 19 18 16 21 20 C 1.34682 * 111.73924 * 359.97438 * 20 19 18 22 21 C 1.47172 * 126.85096 * 179.97438 * 21 20 19 23 22 O 1.22344 * 119.99804 * 179.97438 * 22 21 20 24 23 O 1.22342 * 119.99918 * 359.97438 * 22 21 20 25 24 C 1.36849 * 106.29783 * 359.73475 * 21 20 19 26 25 H 1.08997 * 109.47494 * 95.30143 * 1 2 3 27 26 H 1.09002 * 109.47094 * 215.30542 * 1 2 3 28 27 H 1.09001 * 109.46960 * 335.30037 * 1 2 3 29 28 H 1.08994 * 109.46458 * 210.00121 * 3 2 1 30 29 H 1.09005 * 109.46715 * 329.99945 * 3 2 1 31 30 H 1.07998 * 119.99902 * 359.97438 * 5 4 3 32 31 H 1.08001 * 120.00470 * 179.97438 * 6 5 4 33 32 H 1.07997 * 119.99796 * 179.97438 * 7 6 5 34 33 H 1.08007 * 119.99927 * 180.02562 * 15 8 7 35 34 H 1.07992 * 128.11429 * 180.02562 * 25 21 20 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4487 1.7039 1.4208 5 6 1.5246 2.4972 2.0742 6 6 1.7547 2.8959 3.3778 7 6 2.9087 2.5007 4.0279 8 6 3.8326 1.7063 3.3746 9 9 6.6899 0.7316 4.9817 10 9 5.5471 2.6887 4.7759 11 9 5.1411 -0.3101 3.6754 12 9 4.4820 0.8253 5.5357 13 9 6.2062 1.5534 2.9155 14 6 3.6004 1.3041 2.0728 15 6 2.1389 -1.1671 0.0005 16 8 3.3500 -1.1693 0.0978 17 6 1.4021 -2.4490 -0.1176 18 7 0.1211 -2.6002 -0.3435 19 8 -0.1935 -3.7663 -0.3873 20 6 0.8647 -4.5762 -0.1916 21 6 0.8592 -6.0478 -0.1770 22 8 1.9003 -6.6616 0.0131 23 8 -0.1866 -6.6573 -0.3551 24 6 1.9471 -3.7577 -0.0144 25 1 -0.3634 -0.0949 -1.0232 26 1 -0.3633 -0.8387 0.5939 27 1 -0.3633 0.9337 0.4294 28 1 3.1498 1.1384 -0.5138 29 1 1.6083 2.0284 -0.5139 30 1 0.6227 2.8056 1.5664 31 1 1.0328 3.5161 3.8883 32 1 3.0887 2.8125 5.0461 33 1 4.3219 0.6831 1.5626 34 1 2.9734 -4.0399 0.1680 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947755.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 19:06:00 Heat of formation + Delta-G solvation = 281.994917 kcal Electronic energy + Delta-G solvation = -33567.021296 eV Core-core repulsion = 27670.859370 eV Total energy + Delta-G solvation = -5896.161925 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 353.074 amu Computer time = 22.44 seconds Orbital eigenvalues (eV) -46.01139 -44.66887 -44.37085 -44.02860 -43.77038 -43.53529 -41.65933 -40.55030 -39.78486 -37.08600 -35.60516 -34.95395 -33.56786 -32.68437 -32.38268 -28.73618 -27.76586 -25.32369 -24.89617 -23.90641 -23.16303 -22.30293 -20.08401 -18.88322 -18.52605 -18.31789 -18.06702 -17.39320 -17.00723 -16.89019 -16.28902 -15.97829 -15.79270 -15.68089 -15.38314 -15.31239 -15.11544 -14.93787 -14.84495 -14.72787 -14.61966 -14.37134 -14.22835 -14.09916 -14.03909 -14.01287 -13.68248 -13.58781 -13.43701 -13.29806 -13.22008 -13.02278 -12.74319 -12.58328 -12.57115 -12.13252 -11.74773 -11.65773 -11.16633 -10.78557 -10.74744 -10.74198 -10.65686 -10.64583 -10.48513 -10.04965 -5.34396 -4.88934 -2.98933 -0.68322 -0.51454 -0.27542 0.26364 1.44919 1.77331 1.80436 2.04878 2.65085 2.68283 2.96864 3.03591 3.28111 3.40494 3.50419 3.66654 3.80273 3.84765 4.02371 4.13781 4.22399 4.24941 4.39254 4.53728 4.61490 4.69725 4.71760 4.77029 4.89982 5.03324 5.15712 5.30523 5.85233 6.55874 6.75608 7.40127 7.84312 Molecular weight = 353.07amu Principal moments of inertia in cm(-1) A = 0.012645 B = 0.003266 C = 0.002836 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2213.704364 B = 8569.810343 C = 9871.284513 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.067 3.933 2 N -0.588 5.588 3 C 0.151 3.849 4 C -0.056 4.056 5 C -0.056 4.056 6 C -0.035 4.035 7 C -0.111 4.111 8 C 0.337 3.663 9 F -0.082 7.082 10 F -0.193 7.193 11 F -0.269 7.269 12 F -0.219 7.219 13 F -0.119 7.119 14 C -0.117 4.117 15 C 0.601 3.399 16 O -0.544 6.544 17 C -0.029 4.029 18 N -0.308 5.308 19 O 0.117 5.883 20 C -0.074 4.074 21 C 0.554 3.446 22 O -0.682 6.682 23 O -0.689 6.689 24 C -0.164 4.164 25 H 0.071 0.929 26 H 0.058 0.942 27 H 0.136 0.864 28 H 0.093 0.907 29 H 0.179 0.821 30 H 0.228 0.772 31 H 0.235 0.765 32 H 0.185 0.815 33 H 0.151 0.849 34 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.666 35.630 2.268 36.319 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 -0.074 4.074 2 N -0.320 5.320 3 C 0.031 3.969 4 C -0.058 4.058 5 C -0.073 4.073 6 C -0.051 4.051 7 C -0.129 4.129 8 C 0.333 3.667 9 F -0.082 7.082 10 F -0.192 7.192 11 F -0.267 7.267 12 F -0.218 7.218 13 F -0.119 7.119 14 C -0.136 4.136 15 C 0.387 3.613 16 O -0.419 6.419 17 C -0.189 4.189 18 N -0.014 5.014 19 O 0.044 5.956 20 C -0.139 4.139 21 C 0.388 3.612 22 O -0.598 6.598 23 O -0.604 6.604 24 C -0.187 4.187 25 H 0.090 0.910 26 H 0.077 0.923 27 H 0.154 0.846 28 H 0.111 0.889 29 H 0.196 0.804 30 H 0.244 0.756 31 H 0.251 0.749 32 H 0.202 0.798 33 H 0.169 0.831 34 H 0.192 0.808 Dipole moment (debyes) X Y Z Total from point charges -7.044 36.086 2.093 36.827 hybrid contribution 2.826 -1.824 0.988 3.506 sum -4.218 34.262 3.080 34.658 Atomic orbital electron populations 1.22391 0.75510 1.05570 1.03915 1.47782 1.09128 1.03829 1.71268 1.21019 1.00740 0.85064 0.90098 1.20761 0.88800 0.98014 0.98217 1.22461 0.99493 0.91275 0.94069 1.22248 0.90788 0.97976 0.94088 1.22439 0.89183 0.96122 1.05154 1.27604 0.56057 1.00361 0.82662 1.99962 1.09311 1.99292 1.99598 1.99932 1.84920 1.84877 1.49473 1.99930 1.64128 1.63847 1.98822 1.99913 1.27153 1.99495 1.95242 1.99950 1.97695 1.30947 1.83270 1.22011 0.99874 1.01301 0.90382 1.16901 0.85608 0.82124 0.76707 1.90815 1.14068 1.86704 1.50353 1.23516 0.91158 0.96356 1.07834 1.74084 1.14477 0.97710 1.15160 1.84931 1.34580 1.11216 1.64890 1.27070 0.86108 0.97933 1.02750 1.15909 0.85969 0.82350 0.76957 1.90837 1.38976 1.68035 1.61929 1.90791 1.38213 1.70393 1.61043 1.22975 1.01347 0.90130 1.04268 0.91003 0.92343 0.84598 0.88857 0.80386 0.75570 0.74917 0.79809 0.83111 0.80814 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 454. 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 0.07 0.65 9.33 127.77 1.19 1.84 16 2 N -0.59 -8.99 2.86 -854.01 -2.44 -11.43 16 3 C 0.15 0.91 5.47 85.63 0.47 1.38 16 4 C -0.06 -0.35 5.46 -19.87 -0.11 -0.46 16 5 C -0.06 0.25 9.70 22.27 0.22 0.47 16 6 C -0.03 0.13 10.05 22.27 0.22 0.35 16 7 C -0.11 -0.93 8.62 22.27 0.19 -0.74 16 8 C 0.34 6.76 4.82 22.27 0.11 6.86 16 9 F -0.08 -3.41 16.66 44.97 0.75 -2.66 16 10 F -0.19 -6.04 15.31 44.97 0.69 -5.35 16 11 F -0.27 -11.53 15.31 44.97 0.69 -10.84 16 12 F -0.22 -7.91 15.32 44.97 0.69 -7.22 16 13 F -0.12 -4.16 15.31 44.97 0.69 -3.48 16 14 C -0.12 -2.08 8.13 22.27 0.18 -1.90 16 15 C 0.60 17.59 7.68 86.93 0.67 18.26 16 16 O -0.54 -19.22 15.77 -3.72 -0.06 -19.28 16 17 C -0.03 -1.08 6.79 42.93 0.29 -0.79 16 18 N -0.31 -10.95 8.93 -48.95 -0.44 -11.39 16 19 O 0.12 5.18 11.21 68.42 0.77 5.94 16 20 C -0.07 -3.83 7.32 24.29 0.18 -3.65 16 21 C 0.55 35.90 8.05 70.17 0.56 36.47 16 22 O -0.68 -47.63 17.81 17.63 0.31 -47.32 16 23 O -0.69 -47.91 18.01 20.04 0.36 -47.55 16 24 C -0.16 -7.51 10.78 22.91 0.25 -7.26 16 25 H 0.07 0.73 8.14 -2.39 -0.02 0.71 16 26 H 0.06 0.99 5.97 -2.39 -0.01 0.98 16 27 H 0.14 -0.40 8.03 -2.39 -0.02 -0.42 16 28 H 0.09 0.98 7.44 -2.39 -0.02 0.96 16 29 H 0.18 -1.11 8.02 -2.38 -0.02 -1.13 16 30 H 0.23 -3.57 8.06 -2.91 -0.02 -3.59 16 31 H 0.23 -3.26 8.06 -2.91 -0.02 -3.29 16 32 H 0.18 1.43 7.40 -2.91 -0.02 1.41 16 33 H 0.15 3.88 6.72 -2.91 -0.02 3.86 16 34 H 0.17 8.04 8.06 -2.91 -0.02 8.02 16 Total: -1.00 -108.45 330.58 6.23 -102.22 By element: Atomic # 1 Polarization: 7.71 SS G_CDS: -0.20 Total: 7.51 kcal Atomic # 6 Polarization: 46.41 SS G_CDS: 4.42 Total: 50.83 kcal Atomic # 7 Polarization: -19.94 SS G_CDS: -2.88 Total: -22.81 kcal Atomic # 8 Polarization: -109.59 SS G_CDS: 1.38 Total: -108.20 kcal Atomic # 9 Polarization: -33.05 SS G_CDS: 3.50 Total: -29.54 kcal Total: -108.45 6.23 -102.22 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. REAL300005947755.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 384.215 kcal (2) G-P(sol) polarization free energy of solvation -108.450 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 275.765 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.229 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.221 kcal (6) G-S(sol) free energy of system = (1) + (5) 281.995 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.44 seconds