Wall clock time and date at job start Mon Jan 13 2020 22:52:47 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 1.53001 * 1 3 3 C 1.53005 * 109.47076 * 2 1 4 4 C 1.50698 * 109.46999 * 240.00004 * 2 1 3 5 5 O 1.21921 * 120.00002 * 239.99505 * 4 2 1 6 6 O 1.21921 * 120.00222 * 60.00219 * 4 2 1 7 7 C 1.50699 * 109.47494 * 120.00075 * 2 1 3 8 8 C 1.38358 * 119.85610 * 180.02562 * 7 2 1 9 9 C 1.37964 * 120.14094 * 180.02562 * 8 7 2 10 10 C 1.39574 * 119.85602 * 359.97438 * 9 8 7 11 11 C 1.47845 * 120.14108 * 179.97438 * 10 9 8 12 12 O 1.21548 * 120.00139 * 8.03472 * 11 10 9 13 13 N 1.34778 * 119.99720 * 188.04099 * 11 10 9 14 14 C 1.47126 * 125.59205 * 354.90204 * 13 11 10 15 15 C 1.54586 * 107.35991 * 179.04827 * 14 13 11 16 16 C 1.53739 * 102.74755 * 339.14645 * 15 14 13 17 17 C 1.52310 * 116.26382 * 162.65899 * 16 15 14 18 18 C 1.54059 * 86.61220 * 143.39823 * 17 16 15 19 19 C 1.53000 * 113.56712 * 220.98370 * 18 17 16 20 Xx 1.57001 * 109.47220 * 183.61354 * 19 18 17 21 20 O 1.41998 * 119.99814 * 359.97438 * 20 19 18 22 21 O 1.41999 * 120.00204 * 179.97438 * 20 19 18 23 22 C 1.52552 * 116.26179 * 264.99816 * 16 15 14 24 23 C 1.47703 * 125.59279 * 174.87625 * 13 11 10 25 24 C 1.39572 * 119.70951 * 0.25172 * 10 9 8 26 25 C 1.37958 * 119.85677 * 359.52141 * 25 10 9 27 26 H 1.09005 * 109.46866 * 299.99995 * 1 2 3 28 27 H 1.08997 * 109.46977 * 60.00095 * 1 2 3 29 28 H 1.08993 * 109.46779 * 180.02562 * 1 2 3 30 29 H 1.09004 * 109.47003 * 179.97438 * 3 2 1 31 30 H 1.08997 * 109.47140 * 299.99805 * 3 2 1 32 31 H 1.08996 * 109.47283 * 60.00059 * 3 2 1 33 32 H 1.07991 * 119.92731 * 0.02562 * 8 7 2 34 33 H 1.08005 * 120.06762 * 179.97438 * 9 8 7 35 34 H 1.08999 * 109.87231 * 59.59809 * 14 13 11 36 35 H 1.09003 * 109.86515 * 298.48538 * 14 13 11 37 36 H 1.09003 * 110.75039 * 220.83332 * 15 14 13 38 37 H 1.09001 * 110.75823 * 97.46533 * 15 14 13 39 38 H 1.08993 * 113.69390 * 28.96917 * 17 16 15 40 39 H 1.08998 * 113.78185 * 257.83149 * 17 16 15 41 40 H 1.08996 * 113.57106 * 90.30192 * 18 17 16 42 41 H 1.09009 * 109.47019 * 303.61052 * 19 18 17 43 42 H 1.08995 * 109.47320 * 63.60814 * 19 18 17 44 43 H 0.96701 * 114.00115 * 180.02562 * 21 20 19 45 44 H 0.96694 * 114.00442 * 179.97438 * 22 20 19 46 45 H 1.09000 * 113.75973 * 102.20051 * 23 16 15 47 46 H 1.08996 * 113.69140 * 330.98886 * 23 16 15 48 47 H 1.08998 * 110.39805 * 83.77825 * 24 13 11 49 48 H 1.09002 * 110.39786 * 321.37544 * 24 13 11 50 49 H 1.08004 * 120.06948 * 179.72355 * 25 10 9 51 50 H 1.08000 * 119.92972 * 180.23345 * 26 25 10 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 6 2.0323 -0.7104 -1.2305 5 8 2.7333 -1.7016 -1.1186 6 8 1.7378 -0.2939 -2.3378 7 6 2.0324 -0.7104 1.2304 8 6 3.3934 -0.8346 1.4466 9 6 3.8598 -1.4843 2.5708 10 6 2.9555 -2.0163 3.4912 11 6 3.4484 -2.7143 4.6978 12 8 4.6337 -2.7001 4.9665 13 7 2.5833 -3.3664 5.4996 14 6 1.1195 -3.3753 5.3524 15 6 0.5483 -4.2692 6.4769 16 6 1.7567 -5.1352 6.8686 17 6 1.6702 -5.8438 8.2141 18 6 2.4045 -7.0183 7.5397 19 6 1.8576 -8.3908 7.9372 20 8 3.8306 -9.1633 6.4468 21 8 2.4160 -10.8813 7.4940 22 6 1.8542 -6.5014 6.1968 23 6 2.9495 -4.1897 6.6700 24 6 1.5839 -1.8917 3.2647 25 6 1.1306 -1.2356 2.1389 26 1 -0.3633 0.5139 0.8900 27 1 -0.3633 0.5138 -0.8900 28 1 -0.3632 -1.0276 0.0005 29 1 3.1301 1.4425 0.0005 30 1 1.6767 1.9564 -0.8900 31 1 1.6767 1.9564 0.8899 32 1 4.0920 -0.4221 0.7338 33 1 4.9224 -1.5809 2.7381 34 1 0.8474 -3.7846 4.3795 35 1 0.7310 -2.3617 5.4517 36 1 -0.2658 -4.8892 6.1014 37 1 0.2169 -3.6641 7.3207 38 1 0.6512 -6.0816 8.5192 39 1 2.2475 -5.3614 9.0028 40 1 3.4898 -6.9568 7.6187 41 1 1.8948 -8.4967 9.0214 42 1 0.8257 -8.4828 7.5984 43 1 4.3061 -9.9221 6.0818 44 1 3.0077 -11.4989 7.0430 45 1 2.5783 -6.5398 5.3829 46 1 0.8877 -6.9266 5.9267 47 1 3.0860 -3.5604 7.5494 48 1 3.8558 -4.7595 6.4650 49 1 0.8790 -2.3051 3.9708 50 1 0.0695 -1.1352 1.9644 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300009850875.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 22:52:47 Heat of formation + Delta-G solvation = -57.468910 kcal Electronic energy + Delta-G solvation = -33065.481384 eV Core-core repulsion = 28484.580444 eV Total energy + Delta-G solvation = -4580.900940 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.196 amu Computer time = 2.44 seconds Orbital eigenvalues (eV) -42.17737 -41.18362 -40.26739 -38.85445 -37.36084 -35.73878 -34.91925 -32.87839 -32.61890 -32.20752 -32.00488 -31.01426 -30.20639 -28.30411 -27.66229 -26.97981 -25.56989 -24.60008 -23.20756 -22.78077 -21.72676 -20.98107 -19.73292 -19.37707 -18.31861 -17.53291 -17.21899 -16.98504 -16.57462 -16.28921 -15.96340 -15.78803 -15.54687 -15.48240 -15.41773 -15.18277 -15.06466 -14.77411 -14.72353 -14.48097 -14.32920 -14.08088 -13.72361 -13.63809 -13.36898 -13.31558 -13.20445 -13.13615 -13.06326 -12.84135 -12.71358 -12.45024 -12.11733 -11.82990 -11.76555 -11.59820 -11.30983 -11.18410 -11.00789 -10.95920 -10.86225 -10.40390 -10.23401 -10.02594 -9.94099 -9.80114 -9.69385 -9.24477 -6.35223 -1.82228 -0.12819 0.44874 1.73336 1.85661 2.79420 2.85214 3.07559 3.09607 3.14178 3.26534 3.44354 3.53137 3.61888 3.68596 3.78764 3.83836 3.91342 3.98302 4.08877 4.21509 4.28718 4.31532 4.33970 4.43199 4.47046 4.54083 4.54243 4.64688 4.67853 4.73834 4.74621 4.79740 4.85512 4.86213 4.89179 4.93501 5.00941 5.03564 5.06603 5.07829 5.13930 5.21454 5.27071 5.28540 5.31307 5.40306 5.45262 5.77348 5.95283 6.32034 6.55890 6.74170 6.99601 8.04074 8.37668 Molecular weight = 347.20amu Principal moments of inertia in cm(-1) A = 0.016005 B = 0.002358 C = 0.002291 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1749.060391 B =11873.754824 C =12217.927869 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.116 4.116 2 C -0.107 4.107 3 C -0.112 4.112 4 C 0.484 3.516 5 O -0.728 6.728 6 O -0.737 6.737 7 C -0.022 4.022 8 C -0.116 4.116 9 C -0.078 4.078 10 C -0.162 4.162 11 C 0.574 3.426 12 O -0.588 6.588 13 N -0.611 5.611 14 C 0.066 3.934 15 C -0.102 4.102 16 C -0.092 4.092 17 C -0.046 4.046 18 C -0.177 4.177 19 C 0.401 3.599 20 O -0.758 6.758 21 O -0.795 6.795 22 C -0.128 4.128 23 C 0.120 3.880 24 C -0.105 4.105 25 C -0.136 4.136 26 H 0.098 0.902 27 H 0.048 0.952 28 H 0.049 0.951 29 H 0.034 0.966 30 H 0.052 0.948 31 H 0.088 0.912 32 H 0.092 0.908 33 H 0.117 0.883 34 H 0.079 0.921 35 H 0.101 0.899 36 H 0.119 0.881 37 H 0.117 0.883 38 H 0.159 0.841 39 H 0.119 0.881 40 H 0.113 0.887 41 H 0.189 0.811 42 H 0.186 0.814 43 H 0.322 0.678 44 H 0.323 0.677 45 H 0.035 0.965 46 H 0.128 0.872 47 H 0.093 0.907 48 H 0.047 0.953 49 H 0.202 0.798 50 H 0.160 0.840 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.587 -4.613 33.135 36.497 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 -0.173 4.173 2 C -0.109 4.109 3 C -0.170 4.170 4 C 0.323 3.677 5 O -0.646 6.646 6 O -0.656 6.656 7 C -0.022 4.022 8 C -0.134 4.134 9 C -0.097 4.097 10 C -0.165 4.165 11 C 0.366 3.634 12 O -0.470 6.470 13 N -0.342 5.342 14 C -0.055 4.055 15 C -0.139 4.139 16 C -0.093 4.093 17 C -0.083 4.083 18 C -0.195 4.195 19 C 0.363 3.637 20 O -0.590 6.590 21 O -0.627 6.627 22 C -0.165 4.165 23 C -0.002 4.002 24 C -0.121 4.121 25 C -0.154 4.154 26 H 0.117 0.883 27 H 0.067 0.933 28 H 0.068 0.932 29 H 0.053 0.947 30 H 0.071 0.929 31 H 0.106 0.894 32 H 0.111 0.889 33 H 0.135 0.865 34 H 0.097 0.903 35 H 0.119 0.881 36 H 0.137 0.863 37 H 0.135 0.865 38 H 0.177 0.823 39 H 0.137 0.863 40 H 0.130 0.870 41 H 0.207 0.793 42 H 0.204 0.796 43 H 0.155 0.845 44 H 0.156 0.844 45 H 0.054 0.946 46 H 0.146 0.854 47 H 0.111 0.889 48 H 0.066 0.934 49 H 0.218 0.782 50 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges -14.668 -3.619 33.578 36.820 hybrid contribution 2.583 -1.221 -2.302 3.669 sum -12.086 -4.839 31.275 33.877 Atomic orbital electron populations 1.21647 0.91259 1.01647 1.02772 1.20685 0.99030 0.97253 0.93913 1.21548 0.99722 0.93252 1.02430 1.18958 0.78653 0.82523 0.87576 1.90605 1.48582 1.34543 1.90865 1.90564 1.69052 1.74383 1.31595 1.20068 0.93620 0.94842 0.93704 1.20765 0.95994 1.00499 0.96190 1.21107 0.99719 0.95762 0.93105 1.19777 0.95225 1.05047 0.96415 1.18051 0.84712 0.78257 0.82410 1.90718 1.18065 1.63650 1.74600 1.48323 1.08203 1.48789 1.28926 1.23031 0.78180 1.02628 1.01615 1.22635 0.96181 0.97104 0.97956 1.21853 0.95423 0.93490 0.98530 1.23034 1.03810 0.86124 0.95338 1.24207 1.04562 0.89993 1.00782 1.33022 0.79371 0.57935 0.93351 1.93407 1.59947 1.28098 1.77508 1.93334 1.55687 1.39050 1.74635 1.23179 1.02682 0.94979 0.95682 1.22022 0.97567 0.92407 0.88189 1.23010 0.94626 0.96250 0.98253 1.21487 1.00821 0.98959 0.94089 0.88334 0.93315 0.93223 0.94701 0.92887 0.89356 0.88935 0.86464 0.90263 0.88113 0.86286 0.86473 0.82293 0.86252 0.86950 0.79312 0.79624 0.84491 0.84352 0.94576 0.85387 0.88943 0.93417 0.78192 0.82238 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.12 -4.48 7.04 71.98 0.51 -3.97 16 2 C -0.11 -5.13 0.77 -53.67 -0.04 -5.17 16 3 C -0.11 -4.73 8.20 71.98 0.59 -4.14 16 4 C 0.48 31.92 6.58 71.24 0.47 32.39 16 5 O -0.73 -53.18 16.00 19.05 0.30 -52.88 16 6 O -0.74 -53.57 17.67 19.05 0.34 -53.23 16 7 C -0.02 -0.96 4.39 -19.81 -0.09 -1.04 16 8 C -0.12 -5.40 7.90 22.23 0.18 -5.22 16 9 C -0.08 -3.25 9.59 22.53 0.22 -3.04 16 10 C -0.16 -5.60 5.87 -20.09 -0.12 -5.72 16 11 C 0.57 18.64 7.81 86.79 0.68 19.31 16 12 O -0.59 -23.90 16.69 -3.87 -0.06 -23.96 16 13 N -0.61 -12.38 3.34 -828.42 -2.77 -15.15 16 14 C 0.07 0.65 4.89 86.80 0.42 1.08 16 15 C -0.10 0.09 6.35 31.38 0.20 0.29 16 16 C -0.09 -0.23 0.93 -52.17 -0.05 -0.28 16 17 C -0.05 0.35 7.01 30.72 0.22 0.57 16 18 C -0.18 -0.35 3.18 -10.11 -0.03 -0.38 16 19 C 0.40 -0.09 9.52 71.98 0.68 0.60 16 20 O -0.76 -24.68 16.57 -127.47 -2.11 -26.79 16 21 O -0.80 -25.13 17.78 -127.47 -2.27 -27.40 16 22 C -0.13 -0.86 6.95 30.80 0.21 -0.65 16 23 C 0.12 1.66 6.15 86.32 0.53 2.19 16 24 C -0.10 -2.89 8.59 22.53 0.19 -2.70 16 25 C -0.14 -4.48 8.96 22.23 0.20 -4.28 16 26 H 0.10 2.74 7.51 -2.38 -0.02 2.72 16 27 H 0.05 1.98 8.09 -2.39 -0.02 1.97 16 28 H 0.05 1.88 7.50 -2.39 -0.02 1.86 16 29 H 0.03 1.52 7.37 -2.38 -0.02 1.50 16 30 H 0.05 2.29 8.09 -2.39 -0.02 2.27 16 31 H 0.09 2.90 8.14 -2.39 -0.02 2.88 16 32 H 0.09 4.72 7.50 -2.92 -0.02 4.70 16 33 H 0.12 4.93 7.67 -2.91 -0.02 4.90 16 34 H 0.08 0.93 6.67 -2.39 -0.02 0.91 16 35 H 0.10 0.71 6.79 -2.39 -0.02 0.69 16 36 H 0.12 -0.63 8.00 -2.39 -0.02 -0.65 16 37 H 0.12 -0.68 8.14 -2.39 -0.02 -0.70 16 38 H 0.16 -2.72 8.10 -2.39 -0.02 -2.74 16 39 H 0.12 -1.09 8.12 -2.39 -0.02 -1.11 16 40 H 0.11 1.14 7.78 -2.39 -0.02 1.12 16 41 H 0.19 -1.96 8.14 -2.38 -0.02 -1.98 16 42 H 0.19 -1.80 7.88 -2.39 -0.02 -1.82 16 43 H 0.32 10.34 8.90 -74.06 -0.66 9.68 16 44 H 0.32 9.93 8.90 -74.06 -0.66 9.27 16 45 H 0.04 0.68 8.13 -2.39 -0.02 0.66 16 46 H 0.13 0.08 7.83 -2.39 -0.02 0.06 16 47 H 0.09 0.97 8.14 -2.39 -0.02 0.95 16 48 H 0.05 1.01 8.04 -2.39 -0.02 0.99 16 49 H 0.20 3.32 2.77 -7.51 -0.02 3.30 16 50 H 0.16 4.13 5.87 -2.91 -0.02 4.11 16 Total: -1.00 -130.70 398.80 -3.35 -134.05 By element: Atomic # 1 Polarization: 47.29 SS G_CDS: -1.76 Total: 45.53 kcal Atomic # 6 Polarization: 14.86 SS G_CDS: 4.97 Total: 19.83 kcal Atomic # 7 Polarization: -12.38 SS G_CDS: -2.77 Total: -15.15 kcal Atomic # 8 Polarization: -180.46 SS G_CDS: -3.80 Total: -184.27 kcal Total: -130.70 -3.35 -134.05 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. REAL300009850875.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 76.584 kcal (2) G-P(sol) polarization free energy of solvation -130.700 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -54.116 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.353 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.053 kcal (6) G-S(sol) free energy of system = (1) + (5) -57.469 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.44 seconds