Wall clock time and date at job start Mon Jan 13 2020 22:07:33 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 1.21924 * 1 3 3 O 1.21919 * 120.00307 * 2 1 4 4 C 1.50699 * 119.99792 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.24346 * 359.97438 * 4 2 1 6 6 O 1.21285 * 119.99889 * 111.98415 * 5 4 2 7 7 N 1.34780 * 119.99844 * 291.99266 * 5 4 2 8 8 C 1.47019 * 125.64984 * 354.48139 * 7 5 4 9 9 C 1.54318 * 107.27081 * 178.96235 * 8 7 5 10 10 C 1.55158 * 102.94292 * 337.80950 * 9 8 7 11 11 C 1.52999 * 111.00234 * 153.57703 * 10 9 8 12 Xx 1.57005 * 109.47306 * 72.79992 * 11 10 9 13 12 O 1.42003 * 119.99828 * 149.99595 * 12 11 10 14 13 O 1.41993 * 120.00087 * 330.00247 * 12 11 10 15 14 C 1.47428 * 125.64672 * 174.50728 * 7 5 4 16 15 C 1.52588 * 109.24419 * 119.44013 * 4 2 1 17 16 C 1.52969 * 110.02738 * 190.29072 * 16 4 2 18 17 S 1.81669 * 108.97440 * 296.32028 * 17 16 4 19 18 O 1.42104 * 108.66103 * 299.97108 * 18 17 16 20 19 O 1.42095 * 108.74877 * 168.65948 * 18 17 16 21 20 C 1.81667 * 101.30797 * 54.29695 * 18 17 16 22 21 C 1.52588 * 109.24420 * 240.55621 * 4 2 1 23 22 H 1.08998 * 109.88298 * 298.38526 * 8 7 5 24 23 H 1.08997 * 109.87878 * 59.54582 * 8 7 5 25 24 H 1.09002 * 110.71819 * 96.17038 * 9 8 7 26 25 H 1.09000 * 110.72223 * 219.44266 * 9 8 7 27 26 H 1.08998 * 111.00011 * 277.42570 * 10 9 8 28 27 H 1.08999 * 109.47269 * 192.80170 * 11 10 9 29 28 H 1.09007 * 109.47224 * 312.80081 * 11 10 9 30 29 H 0.96696 * 113.99962 * 179.97438 * 13 12 11 31 30 H 0.96703 * 114.00039 * 180.02562 * 14 12 11 32 31 H 1.08997 * 110.36704 * 322.94789 * 15 7 5 33 32 H 1.09005 * 110.36256 * 85.26771 * 15 7 5 34 33 H 1.09003 * 109.38677 * 310.40709 * 16 4 2 35 34 H 1.09008 * 109.38665 * 70.08636 * 16 4 2 36 35 H 1.09000 * 109.55948 * 176.47064 * 17 16 4 37 36 H 1.09000 * 109.56275 * 56.16942 * 17 16 4 38 37 H 1.09001 * 109.54995 * 185.84602 * 21 18 17 39 38 H 1.08998 * 109.54930 * 65.55793 * 21 18 17 40 39 H 1.09004 * 109.38568 * 289.91343 * 22 4 2 41 40 H 1.09002 * 109.38667 * 49.59521 * 22 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 0.9888 -2.4466 -0.0005 6 8 0.8904 -3.1625 -0.9746 7 7 0.2182 -2.6719 1.0821 8 6 0.3129 -1.9594 2.3646 9 6 -0.7800 -2.5345 3.2900 10 6 -1.7971 -3.1443 2.2895 11 6 -2.5829 -4.2876 2.9346 12 8 -4.8329 -4.3793 4.2151 13 8 -3.3206 -2.4883 4.6461 14 6 -0.8590 -3.6741 1.1764 15 6 2.8374 -1.3861 -1.2552 16 6 3.4097 -2.7966 -1.4069 17 16 4.5091 -3.1421 -0.0025 18 8 5.5605 -2.1860 -0.0022 19 8 4.8282 -4.5267 -0.0022 20 6 3.4105 -2.7984 1.4029 21 6 2.8374 -1.3872 1.2539 22 1 1.2959 -2.1211 2.8068 23 1 0.1445 -0.8937 2.2098 24 1 -0.3680 -3.3067 3.9398 25 1 -1.2443 -1.7422 3.8772 26 1 -2.4702 -2.3796 1.9019 27 1 -3.1176 -4.8417 2.1632 28 1 -1.8938 -4.9563 3.4506 29 1 -5.4007 -3.9418 4.8641 30 1 -4.0127 -2.2061 5.2597 31 1 -1.3953 -3.7448 0.2302 32 1 -0.4501 -4.6453 1.4553 33 1 2.2308 -1.1470 -2.1287 34 1 3.6554 -0.6698 -1.1777 35 1 3.9741 -2.8633 -2.3370 36 1 2.5956 -3.5213 -1.4198 37 1 3.9754 -2.8664 2.3326 38 1 2.5964 -3.5231 1.4153 39 1 3.6554 -0.6708 1.1770 40 1 2.2309 -1.1489 2.1277 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850742.mol2 41 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 22:07:33 Heat of formation + Delta-G solvation = -173.301447 kcal Electronic energy + Delta-G solvation = -29882.760353 eV Core-core repulsion = 25444.378059 eV Total energy + Delta-G solvation = -4438.382294 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.120 amu Computer time = 1.67 seconds Orbital eigenvalues (eV) -42.33112 -39.86599 -38.95156 -38.16435 -37.14611 -36.75839 -35.05693 -34.35534 -32.79322 -32.60178 -32.16415 -30.86443 -29.71836 -27.23526 -25.07504 -24.42422 -23.01307 -21.70715 -21.54142 -20.11325 -19.79409 -18.08988 -17.85451 -17.69115 -17.41565 -17.00610 -16.71416 -16.25971 -15.99199 -15.60023 -15.42587 -15.20101 -15.05817 -14.89733 -14.80496 -14.69324 -14.34370 -14.10928 -13.91912 -13.86838 -13.57175 -13.36976 -13.28783 -13.14967 -12.96152 -12.90427 -12.60636 -12.29999 -12.22064 -11.93490 -11.81236 -11.01353 -10.95612 -10.77396 -10.76316 -10.39279 -10.28839 -9.86993 -9.73553 -9.62086 -6.28172 -2.01725 -0.97336 1.33205 1.64133 1.83791 2.59358 2.67272 2.79161 2.86903 2.99416 3.22941 3.40736 3.47609 3.50756 3.58190 3.70358 3.74148 3.86641 3.97518 4.05189 4.09387 4.13967 4.16701 4.33744 4.44116 4.44606 4.55703 4.64172 4.72319 4.76376 4.86248 4.90878 5.01134 5.08786 5.16048 5.28380 6.23298 6.63803 6.83793 6.95885 7.90881 8.21805 Molecular weight = 321.12amu Principal moments of inertia in cm(-1) A = 0.017656 B = 0.004799 C = 0.004323 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1585.480683 B = 5833.732967 C = 6474.782176 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.710 6.710 2 C 0.504 3.496 3 O -0.716 6.716 4 C -0.162 4.162 5 C 0.566 3.434 6 O -0.558 6.558 7 N -0.602 5.602 8 C 0.076 3.924 9 C -0.107 4.107 10 C -0.166 4.166 11 C 0.424 3.576 12 O -0.808 6.808 13 O -0.731 6.731 14 C 0.132 3.868 15 C -0.071 4.071 16 C -0.612 4.612 17 S 2.429 3.571 18 O -0.969 6.969 19 O -0.967 6.967 20 C -0.593 4.593 21 C -0.104 4.104 22 H 0.110 0.890 23 H 0.040 0.960 24 H 0.130 0.870 25 H 0.077 0.923 26 H 0.102 0.898 27 H 0.189 0.811 28 H 0.208 0.792 29 H 0.321 0.679 30 H 0.327 0.673 31 H 0.096 0.904 32 H 0.142 0.858 33 H 0.063 0.937 34 H 0.086 0.914 35 H 0.152 0.848 36 H 0.167 0.833 37 H 0.182 0.818 38 H 0.148 0.852 39 H 0.091 0.909 40 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.774 -15.410 5.284 16.525 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 -0.626 6.626 2 C 0.340 3.660 3 O -0.633 6.633 4 C -0.167 4.167 5 C 0.357 3.643 6 O -0.439 6.439 7 N -0.333 5.333 8 C -0.046 4.046 9 C -0.145 4.145 10 C -0.185 4.185 11 C 0.385 3.615 12 O -0.639 6.639 13 O -0.563 6.563 14 C 0.011 3.989 15 C -0.110 4.110 16 C -0.741 4.741 17 S 2.614 3.386 18 O -0.966 6.966 19 O -0.964 6.964 20 C -0.724 4.724 21 C -0.142 4.142 22 H 0.128 0.872 23 H 0.058 0.942 24 H 0.148 0.852 25 H 0.096 0.904 26 H 0.120 0.880 27 H 0.207 0.793 28 H 0.225 0.775 29 H 0.154 0.846 30 H 0.161 0.839 31 H 0.114 0.886 32 H 0.159 0.841 33 H 0.082 0.918 34 H 0.105 0.895 35 H 0.170 0.830 36 H 0.185 0.815 37 H 0.200 0.800 38 H 0.166 0.834 39 H 0.109 0.891 40 H 0.127 0.873 Dipole moment (debyes) X Y Z Total from point charges 4.517 -16.276 3.661 17.283 hybrid contribution -2.227 1.994 0.736 3.078 sum 2.290 -14.283 4.396 15.118 Atomic orbital electron populations 1.90669 1.18787 1.90719 1.62462 1.18140 0.85836 0.86341 0.75641 1.90663 1.74265 1.35413 1.62921 1.22061 0.97786 0.98050 0.98799 1.19668 0.80913 0.82983 0.80777 1.90440 1.69954 1.49920 1.33545 1.48036 1.34385 1.37737 1.13180 1.22722 1.01888 0.96985 0.83000 1.22807 0.92757 1.02993 0.95903 1.23482 0.97401 1.00592 0.97041 1.32436 0.71108 0.85021 0.72892 1.93367 1.51003 1.55532 1.63969 1.93384 1.41197 1.55611 1.66108 1.22247 0.86545 0.93399 0.96719 1.20751 0.98976 0.94642 0.96584 1.30555 1.17237 1.06182 1.20147 1.07520 0.77357 0.73977 0.79779 1.93536 1.52884 1.63813 1.86393 1.93531 1.83527 1.32735 1.86600 1.30221 1.16595 1.04500 1.21069 1.21455 1.00353 0.94869 0.97496 0.87224 0.94188 0.85216 0.90438 0.88001 0.79336 0.77505 0.84564 0.83875 0.88597 0.84088 0.91778 0.89520 0.82978 0.81549 0.80003 0.83353 0.89055 0.87252 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.71 -44.19 15.60 19.04 0.30 -43.89 16 2 C 0.50 28.60 5.70 71.24 0.41 29.01 16 3 O -0.72 -46.00 17.76 19.06 0.34 -45.66 16 4 C -0.16 -6.63 0.42 -53.95 -0.02 -6.65 16 5 C 0.57 20.41 3.92 87.66 0.34 20.76 16 6 O -0.56 -20.75 13.60 -3.05 -0.04 -20.80 16 7 N -0.60 -16.52 2.75 -811.82 -2.24 -18.76 16 8 C 0.08 1.97 4.82 86.73 0.42 2.39 16 9 C -0.11 -1.90 5.66 31.78 0.18 -1.72 16 10 C -0.17 -2.40 3.05 -9.40 -0.03 -2.43 16 11 C 0.42 2.73 9.02 71.98 0.65 3.38 16 12 O -0.81 -27.89 17.78 -127.47 -2.27 -30.15 16 13 O -0.73 -23.73 15.26 -127.47 -1.95 -25.67 16 14 C 0.13 1.95 6.36 86.85 0.55 2.50 16 15 C -0.07 -2.73 4.23 30.45 0.13 -2.60 16 16 C -0.61 -18.02 5.98 71.97 0.43 -17.59 16 17 S 2.43 65.90 5.30 -56.49 -0.30 65.60 16 18 O -0.97 -32.56 17.94 -127.38 -2.28 -34.85 16 19 O -0.97 -29.10 18.10 -127.38 -2.31 -31.40 16 20 C -0.59 -12.92 5.55 72.00 0.40 -12.52 16 21 C -0.10 -3.30 3.85 30.47 0.12 -3.19 16 22 H 0.11 2.19 5.31 -2.39 -0.01 2.18 16 23 H 0.04 1.51 6.28 -2.39 -0.02 1.49 16 24 H 0.13 1.08 7.91 -2.39 -0.02 1.06 16 25 H 0.08 1.95 6.96 -2.39 -0.02 1.93 16 26 H 0.10 2.31 8.14 -2.39 -0.02 2.29 16 27 H 0.19 -0.33 8.14 -2.39 -0.02 -0.35 16 28 H 0.21 -1.19 7.97 -2.38 -0.02 -1.21 16 29 H 0.32 10.56 8.90 -74.06 -0.66 9.90 16 30 H 0.33 10.22 8.90 -74.06 -0.66 9.57 16 31 H 0.10 1.59 8.09 -2.39 -0.02 1.57 16 32 H 0.14 0.44 8.04 -2.38 -0.02 0.42 16 33 H 0.06 2.71 8.09 -2.39 -0.02 2.69 16 34 H 0.09 3.37 8.01 -2.38 -0.02 3.35 16 35 H 0.15 3.70 8.14 -2.39 -0.02 3.68 16 36 H 0.17 4.95 4.91 -3.10 -0.02 4.93 16 37 H 0.18 2.44 8.14 -2.39 -0.02 2.42 16 38 H 0.15 2.63 6.54 -2.39 -0.02 2.62 16 39 H 0.09 3.10 8.01 -2.38 -0.02 3.08 16 40 H 0.11 3.26 4.44 -2.39 -0.01 3.25 16 Total: -1.00 -110.59 323.60 -8.79 -119.38 By element: Atomic # 1 Polarization: 56.49 SS G_CDS: -1.62 Total: 54.87 kcal Atomic # 6 Polarization: 7.77 SS G_CDS: 3.57 Total: 11.34 kcal Atomic # 7 Polarization: -16.52 SS G_CDS: -2.24 Total: -18.76 kcal Atomic # 8 Polarization: -224.22 SS G_CDS: -8.21 Total: -232.43 kcal Atomic # 16 Polarization: 65.90 SS G_CDS: -0.30 Total: 65.60 kcal Total: -110.59 -8.79 -119.38 kcal The number of atoms in the molecule is 40 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. REAL300009850742.mol2 41 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 -53.922 kcal (2) G-P(sol) polarization free energy of solvation -110.592 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -164.514 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.787 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.379 kcal (6) G-S(sol) free energy of system = (1) + (5) -173.301 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.67 seconds