Wall clock time and date at job start Fri Jan 17 2020 00:13:36 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21921 * 1 3 3 O 1.21922 * 120.00285 * 2 1 4 4 C 1.50704 * 119.99986 * 180.02562 * 2 1 3 5 5 C 1.53879 * 113.59785 * 139.99572 * 4 2 1 6 6 C 1.53252 * 86.92401 * 139.69264 * 5 4 2 7 7 C 1.53274 * 87.62344 * 334.86416 * 6 5 4 8 8 C 1.52668 * 113.88502 * 219.78912 * 6 5 4 9 9 C 1.52769 * 109.75425 * 169.31135 * 8 6 5 10 10 N 1.46895 * 109.23095 * 187.68510 * 9 8 6 11 11 H 1.00904 * 109.47343 * 295.00473 * 10 9 8 12 12 H 1.00906 * 109.46827 * 55.00047 * 10 9 8 13 13 C 1.46901 * 109.47391 * 174.99875 * 10 9 8 14 14 C 1.50697 * 109.47087 * 180.02562 * 13 10 9 15 15 C 1.38366 * 119.87973 * 269.72547 * 14 13 10 16 16 C 1.37982 * 120.12252 * 179.76442 * 15 14 13 17 17 C 1.39394 * 119.87383 * 0.53155 * 16 15 14 18 Xx 1.57001 * 120.11792 * 179.69856 * 17 16 15 19 18 O 1.42000 * 119.99641 * 180.02562 * 18 17 16 20 19 O 1.41997 * 120.00247 * 0.02562 * 18 17 16 21 20 C 1.39383 * 119.75811 * 359.72451 * 17 16 15 22 21 C 1.37975 * 119.87884 * 359.97438 * 21 17 16 23 22 C 1.52548 * 110.71342 * 67.41185 * 9 8 6 24 23 C 1.53090 * 110.20907 * 288.23131 * 23 9 8 25 24 S 1.81414 * 113.48992 * 89.47090 * 6 5 4 26 25 O 1.42095 * 108.70391 * 68.04702 * 25 6 5 27 26 O 1.42102 * 108.82852 * 296.60729 * 25 6 5 28 27 H 1.08993 * 112.83663 * 8.84799 * 4 2 1 29 28 H 1.08996 * 113.63794 * 25.18714 * 5 4 2 30 29 H 1.08999 * 113.63728 * 254.20037 * 5 4 2 31 30 H 1.08999 * 113.64103 * 139.64088 * 7 6 5 32 31 H 1.09000 * 113.64365 * 270.63015 * 7 6 5 33 32 H 1.08998 * 109.42395 * 289.39753 * 8 6 5 34 33 H 1.08996 * 109.42342 * 49.28183 * 8 6 5 35 34 H 1.09007 * 109.22832 * 307.09593 * 9 8 6 36 35 H 1.08993 * 109.46949 * 300.00008 * 13 10 9 37 36 H 1.08996 * 109.47055 * 60.00206 * 13 10 9 38 37 H 1.07993 * 119.93947 * 0.02741 * 15 14 13 39 38 H 1.07998 * 120.06528 * 180.23533 * 16 15 14 40 39 H 0.96704 * 113.99487 * 180.02562 * 19 18 17 41 40 H 0.96696 * 114.00024 * 179.97438 * 20 18 17 42 41 H 1.08002 * 120.06410 * 180.02562 * 21 17 16 43 42 H 1.08005 * 119.93887 * 180.02562 * 22 21 17 44 43 H 1.08996 * 109.34824 * 168.00388 * 23 9 8 45 44 H 1.09000 * 109.34681 * 48.45257 * 23 9 8 46 45 H 1.08997 * 109.58577 * 305.44712 * 24 23 9 47 46 H 1.09006 * 109.58403 * 185.02444 * 24 23 9 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 3.2162 -1.2981 -0.9071 6 6 3.9256 -2.0859 0.1996 7 6 2.9349 -1.4634 1.1898 8 6 5.3744 -1.6623 0.4283 9 6 5.9051 -2.3072 1.7075 10 7 7.2295 -1.7515 2.0160 11 1 7.8814 -2.0141 1.2920 12 1 7.1689 -0.7455 2.0653 13 6 7.6929 -2.2780 3.3068 14 6 9.0512 -1.7074 3.6236 15 6 10.1918 -2.3729 3.2103 16 6 11.4380 -1.8524 3.4934 17 6 11.5467 -0.6598 4.2067 18 8 13.0696 1.1487 5.2653 19 8 14.1340 -0.7441 4.1106 20 6 10.3944 0.0036 4.6251 21 6 9.1533 -0.5226 4.3311 22 6 6.0220 -3.8191 1.5412 23 6 4.6308 -4.4576 1.5177 24 16 3.7485 -3.8838 0.0347 25 8 4.4665 -4.3088 -1.1155 26 8 2.3745 -4.2229 0.1623 27 1 1.3247 -2.1677 -0.1555 28 1 3.6318 -0.3040 -1.0711 29 1 3.0868 -1.8621 -1.8308 30 1 2.5799 -2.1601 1.9491 31 1 3.2724 -0.5151 1.6080 32 1 5.9831 -1.9810 -0.4178 33 1 5.4244 -0.5776 0.5226 34 1 5.2235 -2.0881 2.5295 35 1 6.9886 -1.9942 4.0888 36 1 7.7583 -3.3647 3.2536 37 1 10.1065 -3.2990 2.6616 38 1 12.3276 -2.3706 3.1671 39 1 13.9802 1.4347 5.4205 40 1 14.9571 -0.3025 4.3607 41 1 10.4728 0.9282 5.1777 42 1 8.2598 -0.0092 4.6545 43 1 6.5943 -4.2307 2.3725 44 1 6.5369 -4.0408 0.6064 45 1 4.0780 -4.1619 2.4093 46 1 4.7275 -5.5430 1.4884 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018448840.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:13:36 Heat of formation + Delta-G solvation = 75.017113 kcal Electronic energy + Delta-G solvation = -32187.377767 eV Core-core repulsion = 27524.573786 eV Total energy + Delta-G solvation = -4662.803981 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 356.144 amu Computer time = 4.34 seconds Orbital eigenvalues (eV) -43.96928 -41.74060 -40.46775 -38.45107 -37.60144 -37.32388 -36.40825 -34.28589 -33.88749 -33.56132 -33.20251 -33.01087 -32.07184 -28.73480 -28.14899 -27.00080 -25.56170 -25.34049 -24.19498 -23.67337 -22.19544 -21.41634 -20.11846 -19.82360 -19.34237 -18.74622 -18.34314 -18.01926 -17.90151 -17.60836 -17.40339 -17.02897 -16.44409 -16.29891 -16.16615 -16.07147 -15.65454 -15.58984 -15.54908 -15.46697 -15.25695 -14.94713 -14.84595 -14.71827 -14.22609 -13.99691 -13.78011 -13.73864 -13.56100 -13.42374 -13.37263 -13.27116 -13.19994 -12.62431 -12.21801 -11.92737 -11.79196 -11.69881 -11.67806 -11.53977 -11.25313 -11.20576 -10.45731 -8.65123 -8.52067 -8.09000 -6.77253 -3.68134 -1.92174 -1.49052 -1.43518 -0.72379 0.79101 0.96803 1.11895 1.21914 1.29842 1.62183 1.68960 2.02229 2.06079 2.15740 2.21590 2.26454 2.30255 2.33969 2.47924 2.50372 2.58007 2.66299 2.77316 2.94565 3.08707 3.14510 3.24080 3.29354 3.32123 3.41542 3.48003 3.54761 3.62839 3.77637 3.84472 3.89007 3.89971 3.93839 4.42174 4.70694 4.81413 5.07249 5.12501 5.36509 5.72925 5.87114 5.97309 6.16319 9.56159 9.92053 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.502 3.498 3 O -0.696 6.696 4 C -0.195 4.195 5 C -0.071 4.071 6 C -0.569 4.569 7 C -0.077 4.077 8 C -0.111 4.111 9 C 0.007 3.993 10 N -0.505 5.505 11 H 0.430 0.570 12 H 0.436 0.564 13 C 0.039 3.961 14 C -0.160 4.160 15 C -0.052 4.052 16 C -0.106 4.106 17 C 0.324 3.676 18 O -0.633 6.633 19 O -0.638 6.638 20 C -0.106 4.106 21 C -0.050 4.050 22 C -0.133 4.133 23 C -0.615 4.615 24 S 2.432 3.568 25 O -0.925 6.925 26 O -0.904 6.904 27 H 0.106 0.894 28 H 0.114 0.886 29 H 0.072 0.928 30 H 0.073 0.927 31 H 0.105 0.895 32 H 0.106 0.894 33 H 0.115 0.885 34 H 0.156 0.844 35 H 0.152 0.848 36 H 0.150 0.850 37 H 0.170 0.830 38 H 0.180 0.820 39 H 0.347 0.653 40 H 0.346 0.654 41 H 0.180 0.820 42 H 0.172 0.828 43 H 0.108 0.892 44 H 0.110 0.890 45 H 0.146 0.854 46 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.852 -11.332 11.566 30.504 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 -0.598 6.598 2 C 0.336 3.664 3 O -0.613 6.613 4 C -0.216 4.216 5 C -0.109 4.109 6 C -0.659 4.659 7 C -0.115 4.115 8 C -0.150 4.150 9 C -0.096 4.096 10 N 0.004 4.996 11 H 0.262 0.738 12 H 0.270 0.730 13 C -0.082 4.082 14 C -0.160 4.160 15 C -0.070 4.070 16 C -0.124 4.124 17 C 0.310 3.690 18 O -0.463 6.463 19 O -0.467 6.467 20 C -0.123 4.123 21 C -0.068 4.068 22 C -0.171 4.171 23 C -0.742 4.742 24 S 2.610 3.390 25 O -0.922 6.922 26 O -0.901 6.901 27 H 0.124 0.876 28 H 0.133 0.867 29 H 0.091 0.909 30 H 0.092 0.908 31 H 0.123 0.877 32 H 0.124 0.876 33 H 0.134 0.866 34 H 0.174 0.826 35 H 0.170 0.830 36 H 0.168 0.832 37 H 0.187 0.813 38 H 0.197 0.803 39 H 0.183 0.817 40 H 0.183 0.817 41 H 0.197 0.803 42 H 0.189 0.811 43 H 0.126 0.874 44 H 0.129 0.871 45 H 0.164 0.836 46 H 0.170 0.830 Dipole moment (debyes) X Y Z Total from point charges 23.745 -12.233 10.808 28.815 hybrid contribution 2.887 1.118 1.015 3.258 sum 26.632 -11.116 11.823 31.187 Atomic orbital electron populations 1.90701 1.18022 1.90192 1.60904 1.17837 0.86238 0.85489 0.76815 1.90615 1.73922 1.33769 1.63034 1.24224 0.96724 1.07184 0.93481 1.22487 0.95094 1.00120 0.93185 1.31618 0.99017 1.23357 1.11925 1.22472 0.93171 1.00757 0.95142 1.21781 0.95082 1.04193 0.93906 1.23837 0.82300 0.97488 1.05944 1.44509 1.17212 1.20634 1.17222 0.73761 0.72989 1.22644 0.95738 1.04674 0.85191 1.19851 0.93831 0.97656 1.04705 1.21181 0.87567 0.99906 0.98393 1.21693 1.00044 0.93397 0.97270 1.29095 0.56671 0.87966 0.95270 1.93428 1.25043 1.46918 1.80872 1.93424 1.25283 1.47038 1.80947 1.21717 0.86336 1.03747 1.00510 1.21236 0.95645 0.94095 0.95845 1.21787 0.98371 0.89553 1.07406 1.30360 1.06554 1.12805 1.24495 1.08113 0.76332 0.77474 0.77069 1.93615 1.74885 1.79432 1.44262 1.93697 1.29738 1.80835 1.85813 0.87592 0.86749 0.90897 0.90836 0.87703 0.87573 0.86643 0.82641 0.83025 0.83212 0.81267 0.80320 0.81650 0.81716 0.80255 0.81085 0.87389 0.87135 0.83556 0.82977 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.68 -16.96 18.00 -20.23 -0.36 -17.33 16 2 C 0.50 9.58 7.38 36.01 0.27 9.85 16 3 O -0.70 -14.49 17.18 -20.23 -0.35 -14.84 16 4 C -0.20 -1.82 3.78 -90.86 -0.34 -2.16 16 5 C -0.07 -0.24 6.75 -26.14 -0.18 -0.42 16 6 C -0.57 2.37 0.91 -90.52 -0.08 2.29 16 7 C -0.08 -0.02 6.05 -26.13 -0.16 -0.18 16 8 C -0.11 1.43 4.47 -27.02 -0.12 1.31 16 9 C 0.01 -0.13 2.02 -68.07 -0.14 -0.27 16 10 N -0.50 12.46 1.56 -108.37 -0.17 12.29 16 11 H 0.43 -11.54 8.59 -39.29 -0.34 -11.88 16 12 H 0.44 -11.46 8.54 -39.29 -0.34 -11.80 16 13 C 0.04 -0.94 5.22 -4.98 -0.03 -0.96 16 14 C -0.16 3.20 5.36 -104.53 -0.56 2.64 16 15 C -0.05 0.93 9.68 -39.63 -0.38 0.55 16 16 C -0.11 1.29 9.75 -39.24 -0.38 0.91 16 17 C 0.32 -2.71 9.80 -38.72 -0.38 -3.09 16 18 O -0.63 -0.77 17.25 -57.73 -1.00 -1.77 16 19 O -0.64 -0.68 17.25 -57.73 -1.00 -1.68 16 20 C -0.11 1.24 9.75 -39.25 -0.38 0.86 16 21 C -0.05 0.86 9.68 -39.63 -0.38 0.48 16 22 C -0.13 2.31 4.99 -26.92 -0.13 2.18 16 23 C -0.62 7.05 6.37 37.20 0.24 7.28 16 24 S 2.43 -8.34 4.63 -107.50 -0.50 -8.84 16 25 O -0.92 0.70 18.04 -57.81 -1.04 -0.34 16 26 O -0.90 -2.75 16.16 -57.81 -0.93 -3.68 16 27 H 0.11 1.14 6.79 -51.93 -0.35 0.78 16 28 H 0.11 0.46 7.57 -51.93 -0.39 0.07 16 29 H 0.07 0.24 8.09 -51.93 -0.42 -0.18 16 30 H 0.07 -0.16 8.09 -51.93 -0.42 -0.58 16 31 H 0.10 -0.02 7.97 -51.93 -0.41 -0.43 16 32 H 0.11 -1.53 8.10 -51.93 -0.42 -1.95 16 33 H 0.12 -1.55 8.07 -51.93 -0.42 -1.97 16 34 H 0.16 -3.12 7.52 -51.93 -0.39 -3.51 16 35 H 0.15 -3.79 8.05 -51.93 -0.42 -4.21 16 36 H 0.15 -3.80 5.94 -51.93 -0.31 -4.11 16 37 H 0.17 -3.57 8.06 -52.49 -0.42 -4.00 16 38 H 0.18 -1.93 7.77 -52.49 -0.41 -2.34 16 39 H 0.35 -0.29 8.90 45.56 0.41 0.11 16 40 H 0.35 -0.32 8.90 45.56 0.41 0.08 16 41 H 0.18 -1.84 7.77 -52.49 -0.41 -2.25 16 42 H 0.17 -3.44 8.06 -52.48 -0.42 -3.86 16 43 H 0.11 -2.28 5.81 -51.93 -0.30 -2.59 16 44 H 0.11 -1.95 8.02 -51.93 -0.42 -2.37 16 45 H 0.15 -1.91 8.12 -51.93 -0.42 -2.33 16 46 H 0.15 -1.78 8.14 -51.92 -0.42 -2.21 16 LS Contribution 384.94 15.07 5.80 5.80 Total: 0.00 -60.86 384.94 -9.74 -70.60 By element: Atomic # 1 Polarization: -54.46 SS G_CDS: -7.04 Total: -61.50 kcal Atomic # 6 Polarization: 24.42 SS G_CDS: -3.15 Total: 21.27 kcal Atomic # 7 Polarization: 12.46 SS G_CDS: -0.17 Total: 12.29 kcal Atomic # 8 Polarization: -34.94 SS G_CDS: -4.68 Total: -39.62 kcal Atomic # 16 Polarization: -8.34 SS G_CDS: -0.50 Total: -8.84 kcal Total LS contribution 5.80 Total: 5.80 kcal Total: -60.86 -9.74 -70.60 kcal The number of atoms in the molecule is 46 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. REAL300018448840.mol2 47 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 145.617 kcal (2) G-P(sol) polarization free energy of solvation -60.860 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.757 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.740 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -70.600 kcal (6) G-S(sol) free energy of system = (1) + (5) 75.017 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.34 seconds