Wall clock time and date at job start Thu Jan 16 2020 19:42:08 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 C 1.52992 * 1 3 3 C 1.53372 * 109.61237 * 2 1 4 4 N 1.46964 * 108.63829 * 169.16383 * 3 2 1 5 5 C 1.34780 * 120.59238 * 124.74815 * 4 3 2 6 6 O 1.21592 * 119.99960 * 187.13443 * 5 4 3 7 7 C 1.47512 * 119.99892 * 7.13506 * 5 4 3 8 8 N 1.31176 * 122.57683 * 7.28006 * 7 5 4 9 9 S 1.56193 * 108.93124 * 179.97438 * 8 7 5 10 10 N 1.69341 * 97.40243 * 359.97438 * 9 8 7 11 11 C 1.30920 * 106.29646 * 359.75448 * 10 9 8 12 12 O 1.35793 * 123.73929 * 179.97438 * 11 10 9 13 13 C 1.46961 * 118.81419 * 304.77854 * 4 3 2 14 14 C 1.53370 * 108.63655 * 55.22321 * 13 4 3 15 15 N 1.46967 * 109.60862 * 119.14339 * 2 1 3 16 16 C 1.34777 * 120.59684 * 5.01326 * 15 2 1 17 17 O 1.21282 * 119.99619 * 354.97584 * 16 15 2 18 18 C 1.50697 * 120.00190 * 174.98280 * 16 15 2 19 Xx 1.81007 * 109.47006 * 179.97438 * 18 16 15 20 19 F 6.50862 * 67.76594 * 123.32962 * 2 1 3 21 20 F 1.61000 * 89.99953 * 134.99807 * 19 18 16 22 21 F 1.61000 * 90.00047 * 314.99807 * 19 18 16 23 22 F 1.60997 * 90.00162 * 224.99693 * 19 18 16 24 23 F 1.61006 * 89.99741 * 44.99793 * 19 18 16 25 24 H 1.09000 * 109.47635 * 296.28056 * 1 2 3 26 25 H 1.09002 * 109.47270 * 56.28465 * 1 2 3 27 26 H 1.09003 * 109.47089 * 176.28322 * 1 2 3 28 27 H 1.08995 * 109.61493 * 239.48275 * 2 1 3 29 28 H 1.08994 * 109.60560 * 288.91378 * 3 2 1 30 29 H 1.09007 * 109.60785 * 49.42314 * 3 2 1 31 30 H 1.09002 * 109.61222 * 174.97007 * 13 4 3 32 31 H 1.09000 * 109.61095 * 295.47868 * 13 4 3 33 32 H 1.08995 * 109.61666 * 70.32168 * 14 13 4 34 33 H 1.09000 * 109.61187 * 190.83587 * 14 13 4 35 34 H 1.08997 * 109.47232 * 299.99366 * 18 16 15 36 35 H 1.08998 * 109.47379 * 59.99575 * 18 16 15 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 6 1.5299 0.0000 0.0000 3 6 2.0447 1.4447 0.0000 4 7 3.4908 1.4281 0.2618 5 6 4.3493 2.0201 -0.5920 6 8 5.5482 1.8901 -0.4364 7 6 3.8344 2.8257 -1.7154 8 7 2.5624 3.1153 -1.8522 9 16 2.3746 3.9768 -3.1414 10 7 4.0008 4.0236 -3.6113 11 6 4.6634 3.3438 -2.7098 12 8 6.0078 3.1557 -2.7445 13 6 3.9840 0.7538 1.4709 14 6 3.4693 -0.6909 1.4709 15 7 2.0231 -0.6742 1.2092 16 6 1.1647 -1.2663 2.0630 17 8 -0.0311 -1.1682 1.8859 18 6 1.6906 -2.0502 3.2376 19 9 -0.9329 -3.3103 5.0338 20 9 1.0489 -4.1400 4.2814 21 9 -0.4446 -1.2933 4.0958 22 9 1.0157 -2.2532 5.5554 23 9 -0.4115 -3.1801 2.8218 24 1 -0.3634 0.4550 0.9214 25 1 -0.3634 0.5704 -0.8548 26 1 -0.3633 -1.0255 -0.0666 27 1 1.8958 -0.5214 -0.8845 28 1 1.8540 1.9010 -0.9713 29 1 1.5383 2.0135 0.7799 30 1 5.0740 0.7539 1.4710 31 1 3.6157 1.2734 2.3555 32 1 3.9756 -1.2597 0.6911 33 1 3.6599 -1.1472 2.4422 34 1 2.3121 -2.8703 2.8782 35 1 2.2856 -1.3955 3.8743 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300033371859.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:42:08 Heat of formation + Delta-G solvation = 281.264494 kcal Electronic energy + Delta-G solvation = -34385.681029 eV Core-core repulsion = 28556.309470 eV Total energy + Delta-G solvation = -5829.371558 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 45.16 seconds Orbital eigenvalues (eV) -44.18403 -43.96084 -43.76170 -43.47584 -43.05508 -42.32674 -41.32703 -39.59723 -38.30219 -35.85355 -34.59460 -34.51183 -32.36523 -31.14301 -29.40369 -27.77985 -27.01979 -24.46496 -23.47547 -22.06396 -20.85530 -20.08921 -19.77790 -18.53086 -17.99337 -17.79794 -17.20724 -16.89121 -16.82160 -15.84858 -15.77295 -15.60222 -15.48192 -14.94926 -14.89170 -14.70469 -14.52754 -14.41452 -14.21458 -14.03262 -13.93776 -13.87594 -13.79662 -13.65353 -13.62050 -13.41222 -13.19613 -13.03182 -12.92712 -12.89295 -12.85806 -12.61699 -12.56961 -12.28341 -12.17673 -11.95133 -11.72098 -11.05976 -11.02001 -10.83078 -10.58433 -10.49378 -10.48050 -9.88058 -9.56155 -8.57200 -5.01408 -4.48087 -2.79509 -0.48725 0.68263 0.74400 0.92717 1.28656 1.53693 1.87220 2.30727 2.45989 2.93188 3.09488 3.42513 3.55406 3.68000 3.88315 3.96275 3.98663 4.08360 4.20088 4.34674 4.56999 4.58579 4.75537 4.83458 4.87613 4.99833 5.07684 5.30002 5.57999 5.69182 6.04865 6.25768 6.35091 7.08872 7.14105 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.022067 B = 0.002830 C = 0.002622 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1268.582471 B = 9892.906542 C =10677.412358 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.135 4.135 2 C 0.141 3.859 3 C 0.072 3.928 4 N -0.600 5.600 5 C 0.605 3.395 6 O -0.545 6.545 7 C -0.080 4.080 8 N -0.459 5.459 9 S 0.495 5.505 10 N -0.641 5.641 11 C 0.356 3.644 12 O -0.731 6.731 13 C 0.085 3.915 14 C 0.079 3.921 15 N -0.579 5.579 16 C 0.464 3.536 17 O -0.452 6.452 18 C 0.390 3.610 19 F -0.130 7.130 20 F -0.302 7.302 21 F -0.148 7.148 22 F -0.160 7.160 23 F -0.207 7.207 24 H 0.072 0.928 25 H 0.069 0.931 26 H 0.067 0.933 27 H 0.091 0.909 28 H 0.140 0.860 29 H 0.084 0.916 30 H 0.105 0.895 31 H 0.105 0.895 32 H 0.107 0.893 33 H 0.157 0.843 34 H 0.237 0.763 35 H 0.247 0.753 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.780 -9.399 12.197 17.252 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 -0.192 4.192 2 C 0.038 3.962 3 C -0.053 4.053 4 N -0.335 5.335 5 C 0.389 3.611 6 O -0.421 6.421 7 C -0.268 4.268 8 N -0.308 5.308 9 S 0.538 5.462 10 N -0.514 5.514 11 C 0.140 3.860 12 O -0.644 6.644 13 C -0.037 4.037 14 C -0.042 4.042 15 N -0.313 5.313 16 C 0.250 3.750 17 O -0.329 6.329 18 C 0.348 3.652 19 F -0.130 7.130 20 F -0.300 7.300 21 F -0.147 7.147 22 F -0.160 7.160 23 F -0.205 7.205 24 H 0.090 0.910 25 H 0.088 0.912 26 H 0.085 0.915 27 H 0.109 0.891 28 H 0.157 0.843 29 H 0.103 0.897 30 H 0.123 0.877 31 H 0.123 0.877 32 H 0.125 0.875 33 H 0.174 0.826 34 H 0.254 0.746 35 H 0.263 0.737 Dipole moment (debyes) X Y Z Total from point charges -8.711 -8.612 11.210 16.604 hybrid contribution 0.838 -0.617 0.743 1.279 sum -7.872 -9.228 11.953 17.029 Atomic orbital electron populations 1.22143 0.91206 1.03172 1.02718 1.21925 0.96404 0.92119 0.85747 1.23320 0.78489 0.96033 1.07489 1.47796 1.07182 1.55132 1.23341 1.17015 0.85233 0.78477 0.80378 1.90784 1.16407 1.61882 1.73017 1.22606 0.88439 1.11723 1.04016 1.72195 1.20184 1.16155 1.22276 1.81265 1.12604 1.41201 1.11127 1.77119 1.03759 1.37892 1.32617 1.21164 0.92999 0.85741 0.86119 1.93860 1.06847 1.76832 1.86818 1.22337 1.02391 0.92274 0.86655 1.22894 0.77059 0.97736 1.06491 1.48298 1.07718 1.52829 1.22498 1.20812 0.88136 0.81538 0.84506 1.91141 1.16021 1.58158 1.67560 1.32544 0.48234 0.99955 0.84505 1.99965 1.78359 1.98973 1.35662 1.99925 1.96188 1.71843 1.62067 1.99931 1.82630 1.89693 1.42426 1.99944 1.78953 1.42515 1.94544 1.99904 1.95090 1.95522 1.29987 0.90969 0.91200 0.91459 0.89130 0.84338 0.89746 0.87723 0.87659 0.87524 0.82587 0.74621 0.73664 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 996. 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 -0.13 -2.28 7.58 71.98 0.55 -1.73 16 2 C 0.14 2.17 3.65 45.02 0.16 2.33 16 3 C 0.07 1.52 5.52 86.42 0.48 2.00 16 4 N -0.60 -15.22 2.95 -821.80 -2.42 -17.65 16 5 C 0.60 24.76 7.66 86.69 0.66 25.42 16 6 O -0.55 -26.92 15.17 13.26 0.20 -26.72 16 7 C -0.08 -3.70 6.51 41.98 0.27 -3.43 16 8 N -0.46 -17.07 7.45 -77.93 -0.58 -17.65 16 9 S 0.50 18.44 24.20 -56.49 -1.37 17.07 16 10 N -0.64 -34.19 12.18 -177.24 -2.16 -36.35 16 11 C 0.36 20.94 8.18 85.12 0.70 21.64 16 12 O -0.73 -52.26 17.66 -73.97 -1.31 -53.57 16 13 C 0.09 1.11 6.60 86.42 0.57 1.68 16 14 C 0.08 0.21 6.50 86.41 0.56 0.77 16 15 N -0.58 -4.72 2.95 -794.17 -2.34 -7.06 16 16 C 0.46 4.41 6.93 87.66 0.61 5.02 16 17 O -0.45 -8.98 7.85 -3.03 -0.02 -9.00 16 18 C 0.39 0.99 3.86 71.23 0.27 1.26 16 19 F -0.13 -4.58 16.66 44.97 0.75 -3.83 16 20 F -0.30 -7.73 15.87 44.97 0.71 -7.02 16 21 F -0.15 -3.93 13.71 44.97 0.62 -3.31 16 22 F -0.16 -3.43 15.88 44.97 0.71 -2.72 16 23 F -0.21 -6.04 13.71 44.97 0.62 -5.42 16 24 H 0.07 1.37 6.60 -2.39 -0.02 1.36 16 25 H 0.07 1.12 8.14 -2.39 -0.02 1.10 16 26 H 0.07 1.29 6.89 -2.39 -0.02 1.27 16 27 H 0.09 1.49 8.14 -2.39 -0.02 1.47 16 28 H 0.14 3.70 3.94 -58.58 -0.23 3.47 16 29 H 0.08 1.60 8.12 -2.38 -0.02 1.58 16 30 H 0.10 1.74 6.99 -2.39 -0.02 1.72 16 31 H 0.11 0.81 8.14 -2.39 -0.02 0.79 16 32 H 0.11 0.39 8.14 -2.39 -0.02 0.37 16 33 H 0.16 -1.74 5.94 -2.39 -0.01 -1.76 16 34 H 0.24 -1.93 7.59 -2.39 -0.02 -1.95 16 35 H 0.25 -2.59 7.01 -2.39 -0.02 -2.60 16 Total: -1.00 -109.25 314.86 -2.18 -111.43 By element: Atomic # 1 Polarization: 7.26 SS G_CDS: -0.43 Total: 6.84 kcal Atomic # 6 Polarization: 50.13 SS G_CDS: 4.83 Total: 54.97 kcal Atomic # 7 Polarization: -71.21 SS G_CDS: -7.50 Total: -78.71 kcal Atomic # 8 Polarization: -88.16 SS G_CDS: -1.13 Total: -89.29 kcal Atomic # 9 Polarization: -25.71 SS G_CDS: 3.41 Total: -22.30 kcal Atomic # 16 Polarization: 18.44 SS G_CDS: -1.37 Total: 17.07 kcal Total: -109.25 -2.18 -111.43 kcal The number of atoms in the molecule is 35 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. REAL300033371859.mol2 36 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 392.696 kcal (2) G-P(sol) polarization free energy of solvation -109.252 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 283.444 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.180 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.432 kcal (6) G-S(sol) free energy of system = (1) + (5) 281.264 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 45.17 seconds