Wall clock time and date at job start Mon Jan 13 2020 18:44:12 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 1.21279 * 1 3 3 C 1.50700 * 119.99770 * 2 1 4 4 C 1.52999 * 109.47482 * 359.97438 * 3 2 1 5 5 C 1.50700 * 109.47482 * 180.02562 * 4 3 2 6 6 C 1.38061 * 120.14539 * 265.02650 * 5 4 3 7 7 C 1.38396 * 120.05564 * 179.97438 * 6 5 4 8 8 C 1.38375 * 120.38222 * 359.50837 * 7 6 5 9 9 C 1.37981 * 120.06713 * 0.78102 * 8 7 6 10 10 C 1.39092 * 120.13884 * 85.00222 * 5 4 3 11 Xx 1.57021 * 132.97726 * 0.04544 * 10 5 4 12 11 O 1.42005 * 126.47472 * 359.97438 * 11 10 5 13 12 O 1.42101 * 107.04356 * 179.71755 * 11 10 5 14 13 C 1.42663 * 108.78587 * 0.26114 * 13 11 10 15 14 N 1.34774 * 120.00075 * 179.97438 * 2 1 3 16 15 C 1.47022 * 125.64696 * 180.02562 * 15 2 1 17 16 C 1.54333 * 107.26928 * 181.02613 * 16 15 2 18 17 C 1.55153 * 102.94093 * 22.19509 * 17 16 15 19 18 C 1.50701 * 111.00465 * 206.38420 * 18 17 16 20 19 N 1.32110 * 126.53328 * 58.23219 * 19 18 17 21 20 N 1.28944 * 107.64266 * 179.87369 * 20 19 18 22 21 N 1.28785 * 108.88907 * 0.40150 * 21 20 19 23 22 N 1.28940 * 108.89481 * 359.74507 * 22 21 20 24 23 C 1.47424 * 125.64887 * 359.72136 * 15 2 1 25 24 H 1.09001 * 109.46760 * 239.99371 * 3 2 1 26 25 H 1.09000 * 109.46915 * 120.00082 * 3 2 1 27 26 H 1.08997 * 109.46430 * 59.99922 * 4 3 2 28 27 H 1.09001 * 109.46953 * 300.00487 * 4 3 2 29 28 H 1.08006 * 119.97298 * 359.97438 * 6 5 4 30 29 H 1.08002 * 119.80676 * 180.02562 * 7 6 5 31 30 H 1.07994 * 119.96426 * 179.87987 * 8 7 6 32 31 H 0.96705 * 113.99700 * 179.71052 * 12 11 10 33 32 H 1.09000 * 109.49711 * 119.98664 * 14 13 11 34 33 H 1.09000 * 109.50192 * 240.05776 * 14 13 11 35 34 H 1.09001 * 109.88746 * 300.44375 * 16 15 2 36 35 H 1.08994 * 109.88062 * 61.45863 * 16 15 2 37 36 H 1.08998 * 110.72013 * 140.56033 * 17 16 15 38 37 H 1.09000 * 110.72054 * 263.83076 * 17 16 15 39 38 H 1.08998 * 111.00543 * 82.57782 * 18 17 16 40 39 H 1.08998 * 110.37026 * 274.74577 * 24 15 2 41 40 H 1.09007 * 110.36602 * 37.06825 * 24 15 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3051 0.0000 4 6 0.9720 2.4681 -0.0006 5 6 1.7255 3.7732 -0.0013 6 6 1.9824 4.4260 1.1878 7 6 2.6750 5.6242 1.1851 8 6 3.1230 6.1709 -0.0045 9 6 2.8668 5.5304 -1.1995 10 6 2.1654 4.3250 -1.1999 11 8 1.4166 2.6850 -3.1703 12 8 2.6941 4.8536 -3.4876 13 6 3.1991 5.8731 -2.6269 14 7 1.8867 -1.1672 0.0005 15 6 3.3498 -1.3118 0.0011 16 6 3.6607 -2.8233 -0.0248 17 6 2.3606 -3.4355 -0.6097 18 6 2.1786 -4.8586 -0.1484 19 7 2.0985 -5.2757 1.1025 20 7 1.9426 -6.5555 1.0786 21 7 1.9314 -6.9512 -0.1469 22 7 2.0746 -5.9275 -0.9176 23 6 1.2788 -2.5102 0.0069 24 1 2.5930 1.3628 -0.8900 25 1 2.5929 1.3629 0.8900 26 1 0.3451 2.4104 0.8891 27 1 0.3457 2.4101 -0.8908 28 1 1.6427 4.0013 2.1209 29 1 2.8741 6.1313 2.1177 30 1 3.6611 7.1073 0.0011 31 1 1.4480 2.5806 -4.1312 32 1 4.2807 5.9436 -2.7420 33 1 2.7425 6.8280 -2.8870 34 1 3.7702 -0.8316 -0.8825 35 1 3.7664 -0.8607 0.9016 36 1 4.5110 -3.0310 -0.6744 37 1 3.8436 -3.1967 0.9828 38 1 2.3561 -3.3763 -1.6981 39 1 1.0497 -2.8181 1.0271 40 1 0.3770 -2.5214 -0.6052 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) 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 REAL300020197904.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 18:44:12 Heat of formation + Delta-G solvation = 120.678438 kcal Electronic energy + Delta-G solvation = -27205.007504 eV Core-core repulsion = 23062.115310 eV Total energy + Delta-G solvation = -4142.892194 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 1.63 seconds Orbital eigenvalues (eV) -43.44131 -41.40200 -40.89176 -38.70615 -36.50105 -35.06200 -33.92333 -33.02936 -32.93903 -31.93401 -31.38624 -31.00276 -29.56117 -26.72923 -26.48942 -24.42453 -23.41289 -22.90656 -22.74024 -21.87359 -21.02969 -20.23372 -18.39640 -17.73140 -17.28125 -17.08885 -16.63207 -16.37287 -16.14900 -15.93668 -15.77863 -15.56828 -15.25724 -14.81744 -14.64458 -14.46159 -14.43211 -14.30174 -14.06164 -13.81363 -13.52449 -13.46276 -13.10177 -12.81714 -12.54408 -12.46609 -12.44504 -12.21526 -11.78452 -11.46922 -11.26526 -11.10428 -10.83498 -10.75002 -10.72607 -10.54945 -10.01414 -9.95901 -9.91296 -9.75768 -6.85953 -2.87277 -0.55362 -0.32390 1.50702 1.79166 2.07213 2.09377 2.10615 2.74490 2.97703 3.23215 3.40388 3.44643 3.55312 3.66421 3.74061 3.81616 3.95333 4.01613 4.08308 4.19995 4.22291 4.25812 4.41666 4.42355 4.49319 4.51969 4.55987 4.68241 4.71587 4.75978 4.84651 4.93423 4.98056 5.01253 5.02167 5.03412 5.15318 5.31906 5.40900 5.54010 5.58485 5.86244 6.23819 6.31655 6.44016 7.01381 8.97269 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.023803 B = 0.002727 C = 0.002624 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1176.045534 B =10264.220719 C =10669.304266 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.590 6.590 2 C 0.524 3.476 3 C -0.117 4.117 4 C -0.068 4.068 5 C -0.080 4.080 6 C -0.060 4.060 7 C -0.061 4.061 8 C -0.070 4.070 9 C -0.077 4.077 10 C 0.263 3.737 11 O -0.674 6.674 12 O -0.545 6.545 13 C 0.075 3.925 14 N -0.615 5.615 15 C 0.107 3.893 16 C -0.111 4.111 17 C 0.010 3.990 18 C 0.078 3.922 19 N -0.393 5.393 20 N -0.218 5.218 21 N -0.219 5.219 22 N -0.412 5.412 23 C 0.129 3.871 24 H 0.094 0.906 25 H 0.145 0.855 26 H 0.115 0.885 27 H 0.055 0.945 28 H 0.207 0.793 29 H 0.212 0.788 30 H 0.210 0.790 31 H 0.339 0.661 32 H 0.086 0.914 33 H 0.082 0.918 34 H 0.094 0.906 35 H 0.109 0.891 36 H 0.100 0.900 37 H 0.072 0.928 38 H 0.093 0.907 39 H 0.060 0.940 40 H 0.052 0.948 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.992 37.873 8.482 39.839 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 -0.471 6.471 2 C 0.315 3.685 3 C -0.156 4.156 4 C -0.106 4.106 5 C -0.081 4.081 6 C -0.077 4.077 7 C -0.078 4.078 8 C -0.087 4.087 9 C -0.077 4.077 10 C 0.254 3.746 11 O -0.506 6.506 12 O -0.491 6.491 13 C -0.006 4.006 14 N -0.349 5.349 15 C -0.014 4.014 16 C -0.150 4.150 17 C -0.013 4.013 18 C -0.206 4.206 19 N -0.257 5.257 20 N -0.209 5.209 21 N -0.211 5.211 22 N -0.276 5.276 23 C 0.005 3.995 24 H 0.112 0.888 25 H 0.163 0.837 26 H 0.133 0.867 27 H 0.074 0.926 28 H 0.224 0.776 29 H 0.229 0.771 30 H 0.227 0.773 31 H 0.174 0.826 32 H 0.103 0.897 33 H 0.100 0.900 34 H 0.112 0.888 35 H 0.127 0.873 36 H 0.118 0.882 37 H 0.090 0.910 38 H 0.112 0.888 39 H 0.078 0.922 40 H 0.071 0.929 Dipole moment (debyes) X Y Z Total from point charges 8.101 36.801 9.396 38.836 hybrid contribution -0.623 -0.835 -2.534 2.740 sum 7.478 35.966 6.862 37.371 Atomic orbital electron populations 1.90687 1.16099 1.87807 1.52503 1.20966 0.87375 0.85315 0.74878 1.21631 0.98704 0.88521 1.06760 1.20370 0.96804 0.88063 1.05320 1.20834 1.00512 0.99774 0.86932 1.21943 0.97685 0.94791 0.93311 1.22254 0.91715 0.93306 1.00532 1.21712 0.99186 1.01498 0.86263 1.22969 0.96852 0.88988 0.98929 1.30260 1.07069 0.87465 0.49789 1.93435 1.83206 1.49802 1.24126 1.95055 1.78886 1.40992 1.34198 1.20931 0.99889 0.94487 0.85331 1.48602 1.09017 1.04719 1.72525 1.22307 0.78398 0.96059 1.04631 1.22648 0.96142 0.93936 1.02294 1.20265 0.96922 0.84328 0.99765 1.25631 1.09127 0.97635 0.88183 1.74514 1.22982 1.05179 1.22997 1.77898 1.21671 1.04828 1.16549 1.77908 1.22033 1.23874 0.97298 1.74590 1.23457 0.97385 1.32120 1.21932 0.95650 0.81710 1.00240 0.88794 0.83748 0.86716 0.92607 0.77614 0.77098 0.77288 0.82610 0.89691 0.90050 0.88781 0.87251 0.88172 0.90957 0.88829 0.92184 0.92947 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.59 -23.71 16.24 -3.03 -0.05 -23.76 16 2 C 0.52 16.26 7.85 87.66 0.69 16.95 16 3 C -0.12 -2.28 4.87 29.85 0.15 -2.13 16 4 C -0.07 -1.28 4.62 29.85 0.14 -1.14 16 5 C -0.08 -0.91 5.16 -19.70 -0.10 -1.01 16 6 C -0.06 0.04 9.69 22.27 0.22 0.26 16 7 C -0.06 0.36 10.04 22.34 0.22 0.59 16 8 C -0.07 0.13 10.04 22.24 0.22 0.36 16 9 C -0.08 -0.82 6.31 -19.69 -0.12 -0.94 16 10 C 0.26 4.86 9.97 22.77 0.23 5.09 16 11 O -0.67 -27.27 17.74 -128.58 -2.28 -29.55 16 12 O -0.54 -18.78 15.05 -128.58 -1.94 -20.72 16 13 C 0.07 1.37 7.74 71.18 0.55 1.93 16 14 N -0.62 -19.32 3.32 -811.34 -2.70 -22.02 16 15 C 0.11 2.48 6.49 86.73 0.56 3.04 16 16 C -0.11 -3.45 6.40 31.78 0.20 -3.25 16 17 C 0.01 0.41 3.59 -10.07 -0.04 0.37 16 18 C 0.08 4.26 7.01 138.58 0.97 5.24 16 19 N -0.39 -23.28 12.19 -51.29 -0.63 -23.91 16 20 N -0.22 -13.95 13.47 37.02 0.50 -13.45 16 21 N -0.22 -14.25 13.47 37.02 0.50 -13.76 16 22 N -0.41 -25.39 12.43 -51.29 -0.64 -26.03 16 23 C 0.13 5.21 6.37 86.93 0.55 5.76 16 24 H 0.09 2.04 8.14 -2.39 -0.02 2.02 16 25 H 0.14 1.39 8.14 -2.39 -0.02 1.37 16 26 H 0.11 1.71 8.01 -2.39 -0.02 1.69 16 27 H 0.06 1.63 7.29 -2.39 -0.02 1.62 16 28 H 0.21 -1.47 8.06 -2.91 -0.02 -1.49 16 29 H 0.21 -3.12 8.06 -2.91 -0.02 -3.15 16 30 H 0.21 -2.05 8.06 -2.91 -0.02 -2.07 16 31 H 0.34 12.79 9.30 -74.05 -0.69 12.10 16 32 H 0.09 1.22 8.14 -2.39 -0.02 1.20 16 33 H 0.08 1.19 8.14 -2.39 -0.02 1.17 16 34 H 0.09 1.78 8.14 -2.39 -0.02 1.76 16 35 H 0.11 1.72 8.14 -2.39 -0.02 1.70 16 36 H 0.10 2.72 8.14 -2.39 -0.02 2.70 16 37 H 0.07 2.47 7.98 -2.39 -0.02 2.45 16 38 H 0.09 3.81 8.14 -2.39 -0.02 3.79 16 39 H 0.06 2.65 7.88 -2.39 -0.02 2.63 16 40 H 0.05 2.30 8.04 -2.38 -0.02 2.28 16 Total: -1.00 -106.54 347.86 -3.79 -110.33 By element: Atomic # 1 Polarization: 32.78 SS G_CDS: -1.01 Total: 31.77 kcal Atomic # 6 Polarization: 26.65 SS G_CDS: 4.44 Total: 31.09 kcal Atomic # 7 Polarization: -96.20 SS G_CDS: -2.96 Total: -99.16 kcal Atomic # 8 Polarization: -69.76 SS G_CDS: -4.27 Total: -74.03 kcal Total: -106.54 -3.79 -110.33 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. REAL300020197904.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 231.010 kcal (2) G-P(sol) polarization free energy of solvation -106.537 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 124.473 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.795 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.332 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.678 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.63 seconds