Wall clock time and date at job start Mon Jan 13 2020 22:31:06 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 1.21920 * 1 3 3 O 1.21921 * 120.00213 * 2 1 4 4 C 1.50700 * 120.00146 * 179.97438 * 2 1 3 5 5 C 1.50703 * 109.23826 * 0.02562 * 4 2 1 6 6 O 1.21284 * 120.00107 * 245.32013 * 5 4 2 7 7 N 1.34780 * 119.99954 * 65.32269 * 5 4 2 8 8 C 1.46887 * 120.47412 * 173.45721 * 7 5 4 9 9 C 1.53326 * 108.76125 * 124.54106 * 8 7 5 10 10 C 1.52751 * 109.10181 * 52.54073 * 9 8 7 11 11 C 1.53417 * 113.48157 * 73.23384 * 10 9 8 12 12 C 1.53844 * 86.97010 * 89.37656 * 11 10 9 13 13 C 1.53006 * 113.60424 * 139.72610 * 12 11 10 14 Xx 1.56993 * 109.47086 * 175.00007 * 13 12 11 15 14 O 1.42003 * 120.00164 * 359.97438 * 14 13 12 16 15 O 1.42003 * 120.00155 * 180.02562 * 14 13 12 17 16 C 1.53395 * 113.52742 * 171.07327 * 10 9 8 18 17 C 1.52764 * 113.00403 * 302.21644 * 10 9 8 19 18 C 1.46883 * 120.47506 * 353.48496 * 7 5 4 20 19 C 1.52592 * 109.20824 * 119.42547 * 4 2 1 21 20 C 1.53041 * 109.98576 * 190.26491 * 20 4 2 22 21 S 1.81669 * 109.00122 * 296.35632 * 21 20 4 23 22 O 1.42100 * 108.65938 * 299.96686 * 22 21 20 24 23 O 1.42098 * 108.74665 * 168.65999 * 22 21 20 25 24 C 1.81670 * 101.30724 * 54.29652 * 22 21 20 26 25 C 1.52589 * 109.24760 * 240.56326 * 4 2 1 27 26 H 1.08995 * 109.58921 * 4.76021 * 8 7 5 28 27 H 1.08999 * 109.70922 * 244.39799 * 8 7 5 29 28 H 1.09001 * 109.53441 * 292.64822 * 9 8 7 30 29 H 1.08999 * 109.59132 * 172.46449 * 9 8 7 31 30 H 1.08995 * 113.62958 * 334.85784 * 11 10 9 32 31 H 1.08999 * 113.71011 * 203.90802 * 11 10 9 33 32 H 1.09001 * 113.60351 * 270.50619 * 12 11 10 34 33 H 1.08996 * 109.47194 * 54.99721 * 13 12 11 35 34 H 1.09003 * 109.46657 * 294.99863 * 13 12 11 36 35 H 0.96696 * 114.00315 * 0.02562 * 15 14 13 37 36 H 0.96698 * 113.99891 * 180.02562 * 16 14 13 38 37 H 1.09005 * 113.63472 * 156.14568 * 17 10 9 39 38 H 1.09004 * 113.63342 * 25.19126 * 17 10 9 40 39 H 1.08996 * 109.53163 * 177.66641 * 18 10 9 41 40 H 1.08997 * 109.52992 * 297.88836 * 18 10 9 42 41 H 1.09003 * 109.58658 * 355.23795 * 19 7 5 43 42 H 1.08995 * 109.59131 * 115.52408 * 19 7 5 44 43 H 1.09001 * 109.38341 * 310.42581 * 20 4 2 45 44 H 1.09000 * 109.37960 * 70.11227 * 20 4 2 46 45 H 1.08999 * 109.55030 * 176.49676 * 21 20 4 47 46 H 1.09009 * 109.54572 * 56.21196 * 21 20 4 48 47 H 1.09006 * 109.54923 * 185.84836 * 25 22 21 49 48 H 1.08996 * 109.55281 * 65.56099 * 25 22 21 50 49 H 1.09002 * 109.37854 * 289.91039 * 26 4 2 51 50 H 1.08997 * 109.38644 * 49.59206 * 26 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9888 -2.4466 0.0005 6 8 0.9247 -3.1920 0.9550 7 7 0.1801 -2.6391 -1.0604 8 6 -0.6801 -3.8274 -1.1355 9 6 -2.1317 -3.3738 -1.3303 10 6 -2.2017 -2.4192 -2.5207 11 6 -2.0449 -3.1200 -3.8764 12 6 -3.5729 -3.2988 -3.8687 13 6 -4.2235 -3.0698 -5.2345 14 8 -6.3184 -3.8366 -3.9177 15 8 -6.5789 -3.2632 -6.2952 16 6 -3.6347 -2.0714 -2.9432 17 6 -1.2996 -1.1969 -2.3596 18 6 0.1468 -1.6639 -2.1584 19 6 2.8368 -1.3864 -1.2545 20 6 3.4099 -2.7976 -1.4044 21 16 4.5092 -3.1419 0.0003 22 8 5.5605 -2.1859 -0.0001 23 8 4.8284 -4.5266 0.0017 24 6 3.4104 -2.7971 1.4054 25 6 2.8374 -1.3861 1.2552 26 1 -0.5965 -4.3980 -0.2107 27 1 -0.3753 -4.4491 -1.9773 28 1 -2.4774 -2.8623 -0.4320 29 1 -2.7632 -4.2415 -1.5213 30 1 -1.4949 -4.0594 -3.8216 31 1 -1.6857 -2.4645 -4.6697 32 1 -3.9018 -4.2227 -3.3930 33 1 -3.7540 -3.7185 -5.9739 34 1 -4.0926 -2.0286 -5.5292 35 1 -5.6809 -3.8993 -3.1933 36 1 -7.5069 -3.4887 -6.1433 37 1 -3.7151 -1.1248 -3.4778 38 1 -4.3632 -2.1674 -2.1381 39 1 -1.3615 -0.5778 -3.2545 40 1 -1.6201 -0.6192 -1.4926 41 1 0.7750 -0.8093 -1.9072 42 1 0.5130 -2.1304 -3.0728 43 1 2.2298 -1.1477 -2.1277 44 1 3.6548 -0.6701 -1.1775 45 1 3.9743 -2.8651 -2.3344 46 1 2.5958 -3.5224 -1.4168 47 1 3.9753 -2.8644 2.3352 48 1 2.5964 -3.5219 1.4183 49 1 3.6553 -0.6698 1.1777 50 1 2.2308 -1.1471 2.1287 There are 71 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 71 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 REAL300009850812.mol2 51 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 22:31:06 Heat of formation + Delta-G solvation = -150.676147 kcal Electronic energy + Delta-G solvation = -38280.357836 eV Core-core repulsion = 33248.117651 eV Total energy + Delta-G solvation = -5032.240185 eV No. of doubly occupied orbitals = 71 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.167 amu Computer time = 2.11 seconds Orbital eigenvalues (eV) -42.50146 -41.28965 -39.26341 -38.17030 -37.37717 -37.13894 -36.61011 -34.86270 -33.38460 -32.82145 -32.61027 -32.18090 -32.03904 -29.63423 -28.52437 -26.90776 -25.28178 -24.91384 -24.21677 -22.99866 -21.89128 -21.15737 -20.13897 -19.89202 -18.79514 -17.98459 -17.77903 -17.41118 -17.18439 -16.94035 -16.70796 -16.28316 -16.02405 -15.81303 -15.67875 -15.51995 -15.30685 -15.23246 -14.99372 -14.81761 -14.68610 -14.51710 -14.20120 -14.09240 -13.85086 -13.80192 -13.49334 -13.40148 -13.29095 -13.16196 -13.06528 -12.97340 -12.83653 -12.65319 -12.34903 -12.28786 -12.18138 -12.03138 -11.86133 -11.38008 -11.33012 -11.16493 -11.11429 -10.86824 -10.83970 -10.46201 -10.23166 -10.09159 -9.82994 -9.54917 -9.40095 -6.56637 -1.81782 -0.95430 1.52797 1.66000 2.13953 2.60402 2.87454 2.89877 2.92122 3.11422 3.26112 3.44524 3.49697 3.54767 3.60359 3.64562 3.73992 3.78332 3.87877 3.93630 4.02074 4.04023 4.16802 4.23230 4.32534 4.40291 4.44379 4.46788 4.51916 4.60413 4.63188 4.68945 4.72004 4.73853 4.82222 4.86339 4.91682 4.94510 5.01695 5.04685 5.08373 5.17520 5.19353 5.28428 5.41033 5.64999 5.78927 6.41704 6.42238 6.88443 7.19438 8.01290 8.34675 Molecular weight = 375.17amu Principal moments of inertia in cm(-1) A = 0.016591 B = 0.002828 C = 0.002673 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1687.257985 B = 9899.699131 C =10473.025881 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.506 3.494 3 O -0.719 6.719 4 C -0.168 4.168 5 C 0.544 3.456 6 O -0.576 6.576 7 N -0.588 5.588 8 C 0.101 3.899 9 C -0.108 4.108 10 C -0.076 4.076 11 C -0.074 4.074 12 C -0.168 4.168 13 C 0.363 3.637 14 O -0.784 6.784 15 O -0.719 6.719 16 C -0.135 4.135 17 C -0.113 4.113 18 C 0.100 3.900 19 C -0.097 4.097 20 C -0.586 4.586 21 S 2.424 3.576 22 O -0.970 6.970 23 O -0.971 6.971 24 C -0.617 4.617 25 C -0.069 4.069 26 H 0.072 0.928 27 H 0.114 0.886 28 H 0.032 0.968 29 H 0.106 0.894 30 H 0.122 0.878 31 H 0.134 0.866 32 H 0.142 0.858 33 H 0.191 0.809 34 H 0.174 0.826 35 H 0.309 0.691 36 H 0.334 0.666 37 H 0.106 0.894 38 H 0.061 0.939 39 H 0.095 0.905 40 H 0.039 0.961 41 H 0.068 0.932 42 H 0.110 0.890 43 H 0.116 0.884 44 H 0.088 0.912 45 H 0.181 0.819 46 H 0.144 0.856 47 H 0.146 0.854 48 H 0.168 0.832 49 H 0.084 0.916 50 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.637 -10.196 -12.816 16.588 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 -0.611 6.611 2 C 0.342 3.658 3 O -0.636 6.636 4 C -0.174 4.174 5 C 0.334 3.666 6 O -0.459 6.459 7 N -0.318 5.318 8 C -0.020 4.020 9 C -0.146 4.146 10 C -0.076 4.076 11 C -0.111 4.111 12 C -0.186 4.186 13 C 0.323 3.677 14 O -0.613 6.613 15 O -0.551 6.551 16 C -0.173 4.173 17 C -0.151 4.151 18 C -0.022 4.022 19 C -0.135 4.135 20 C -0.717 4.717 21 S 2.609 3.391 22 O -0.967 6.967 23 O -0.968 6.968 24 C -0.746 4.746 25 C -0.108 4.108 26 H 0.091 0.909 27 H 0.132 0.868 28 H 0.051 0.949 29 H 0.124 0.876 30 H 0.140 0.860 31 H 0.152 0.848 32 H 0.160 0.840 33 H 0.208 0.792 34 H 0.192 0.808 35 H 0.142 0.858 36 H 0.168 0.832 37 H 0.124 0.876 38 H 0.080 0.920 39 H 0.113 0.887 40 H 0.057 0.943 41 H 0.086 0.914 42 H 0.128 0.872 43 H 0.134 0.866 44 H 0.107 0.893 45 H 0.199 0.801 46 H 0.162 0.838 47 H 0.164 0.836 48 H 0.185 0.815 49 H 0.102 0.898 50 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 3.544 -10.282 -13.027 16.970 hybrid contribution -1.801 0.565 1.823 2.624 sum 1.743 -9.717 -11.204 14.932 Atomic orbital electron populations 1.90672 1.18032 1.90490 1.61884 1.18001 0.86025 0.85953 0.75788 1.90671 1.74385 1.35362 1.63220 1.22127 0.97920 0.99056 0.98280 1.20114 0.81312 0.83453 0.81731 1.90367 1.71294 1.49677 1.34546 1.47818 1.39988 1.23741 1.20225 1.21885 0.89537 0.86634 1.03925 1.21671 0.96332 0.99568 0.97010 1.21393 0.95603 0.95454 0.95178 1.23359 0.86689 1.04292 0.96730 1.24209 0.96305 1.03230 0.94853 1.33080 0.27541 1.06683 1.00390 1.94119 1.38750 1.94072 1.34344 1.93251 1.26743 1.93222 1.41885 1.23355 0.96304 0.97902 0.99705 1.21763 0.93955 0.96960 1.02395 1.22198 0.98644 0.92113 0.89257 1.21448 1.00314 0.94299 0.97436 1.30135 1.16187 1.05013 1.20368 1.07618 0.77472 0.73956 0.80007 1.93526 1.52974 1.63738 1.86479 1.93523 1.83671 1.32935 1.86687 1.30631 1.17329 1.06733 1.19926 1.20725 0.98921 0.94218 0.96949 0.90946 0.86824 0.94860 0.87596 0.85986 0.84803 0.84036 0.79160 0.80796 0.85849 0.83159 0.87566 0.91966 0.88705 0.94254 0.91407 0.87242 0.86558 0.89294 0.80090 0.83813 0.83576 0.81503 0.89787 0.92383 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.69 -40.02 13.62 19.05 0.26 -39.76 16 2 C 0.51 27.30 4.99 71.24 0.36 27.65 16 3 O -0.72 -44.38 17.76 19.05 0.34 -44.04 16 4 C -0.17 -6.85 0.42 -53.95 -0.02 -6.88 16 5 C 0.54 20.34 3.86 87.66 0.34 20.68 16 6 O -0.58 -23.37 12.57 -3.04 -0.04 -23.41 16 7 N -0.59 -16.59 2.62 -818.61 -2.14 -18.73 16 8 C 0.10 2.03 6.29 86.42 0.54 2.57 16 9 C -0.11 -1.89 5.20 30.62 0.16 -1.73 16 10 C -0.08 -0.97 0.75 -52.07 -0.04 -1.01 16 11 C -0.07 -0.01 6.42 31.02 0.20 0.19 16 12 C -0.17 -0.53 2.50 -10.22 -0.03 -0.55 16 13 C 0.36 0.87 9.53 71.98 0.69 1.55 16 14 O -0.78 -27.05 17.75 -127.47 -2.26 -29.32 16 15 O -0.72 -24.12 17.78 -127.47 -2.27 -26.39 16 16 C -0.14 -1.48 6.63 31.01 0.21 -1.27 16 17 C -0.11 -2.51 5.07 30.62 0.16 -2.35 16 18 C 0.10 2.44 3.69 86.41 0.32 2.76 16 19 C -0.10 -3.01 4.10 30.47 0.12 -2.88 16 20 C -0.59 -13.24 6.07 72.00 0.44 -12.80 16 21 S 2.42 69.97 5.31 -56.49 -0.30 69.67 16 22 O -0.97 -33.68 17.94 -127.38 -2.29 -35.96 16 23 O -0.97 -31.33 18.11 -127.38 -2.31 -33.64 16 24 C -0.62 -19.71 5.98 71.99 0.43 -19.28 16 25 C -0.07 -2.77 4.26 30.47 0.13 -2.64 16 26 H 0.07 1.79 6.98 -2.39 -0.02 1.78 16 27 H 0.11 1.17 7.42 -2.39 -0.02 1.16 16 28 H 0.03 0.89 8.14 -2.39 -0.02 0.87 16 29 H 0.11 1.16 7.31 -2.39 -0.02 1.15 16 30 H 0.12 -0.41 7.32 -2.39 -0.02 -0.43 16 31 H 0.13 -0.79 8.04 -2.39 -0.02 -0.80 16 32 H 0.14 0.64 6.35 -2.39 -0.02 0.62 16 33 H 0.19 -1.41 8.14 -2.39 -0.02 -1.43 16 34 H 0.17 -0.73 7.84 -2.39 -0.02 -0.75 16 35 H 0.31 7.94 6.29 -74.06 -0.47 7.48 16 36 H 0.33 11.36 9.20 -74.06 -0.68 10.67 16 37 H 0.11 0.94 7.85 -2.38 -0.02 0.92 16 38 H 0.06 1.04 8.09 -2.39 -0.02 1.02 16 39 H 0.09 1.52 8.12 -2.39 -0.02 1.50 16 40 H 0.04 1.40 6.60 -2.39 -0.02 1.38 16 41 H 0.07 2.30 2.92 -2.39 -0.01 2.29 16 42 H 0.11 1.45 8.05 -2.39 -0.02 1.43 16 43 H 0.12 3.16 4.82 -2.39 -0.01 3.14 16 44 H 0.09 2.94 8.01 -2.39 -0.02 2.93 16 45 H 0.18 2.50 8.14 -2.39 -0.02 2.48 16 46 H 0.14 2.85 6.67 -2.38 -0.02 2.84 16 47 H 0.15 3.97 8.14 -2.38 -0.02 3.95 16 48 H 0.17 5.57 4.80 -9.29 -0.04 5.53 16 49 H 0.08 3.36 8.01 -2.39 -0.02 3.34 16 50 H 0.06 2.56 8.09 -2.39 -0.02 2.54 16 Total: -1.00 -113.38 380.58 -8.58 -121.97 By element: Atomic # 1 Polarization: 57.18 SS G_CDS: -1.58 Total: 55.60 kcal Atomic # 6 Polarization: 0.02 SS G_CDS: 4.00 Total: 4.02 kcal Atomic # 7 Polarization: -16.59 SS G_CDS: -2.14 Total: -18.73 kcal Atomic # 8 Polarization: -223.97 SS G_CDS: -8.56 Total: -232.53 kcal Atomic # 16 Polarization: 69.97 SS G_CDS: -0.30 Total: 69.67 kcal Total: -113.38 -8.58 -121.97 kcal The number of atoms in the molecule is 50 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. REAL300009850812.mol2 51 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 -28.710 kcal (2) G-P(sol) polarization free energy of solvation -113.382 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -142.092 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.584 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.967 kcal (6) G-S(sol) free energy of system = (1) + (5) -150.676 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.11 seconds