Wall clock time and date at job start Thu Jan 16 2020 23:36:55 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 * 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 1.21917 * 1 3 3 O 1.21924 * 119.99948 * 2 1 4 4 C 1.50695 * 120.00073 * 179.97438 * 2 1 3 5 5 C 1.52996 * 109.47413 * 359.97438 * 4 2 1 6 6 C 1.52992 * 109.47557 * 180.02562 * 5 4 2 7 7 C 1.52996 * 109.47561 * 180.02562 * 6 5 4 8 8 C 1.52992 * 109.47561 * 180.02562 * 7 6 5 9 9 C 1.53006 * 109.47559 * 179.97438 * 8 7 6 10 10 C 1.53001 * 109.47432 * 180.02562 * 9 8 7 11 11 C 1.52996 * 109.47056 * 180.02562 * 10 9 8 12 12 C 1.53001 * 109.47056 * 180.02562 * 11 10 9 13 13 C 1.53006 * 109.47061 * 180.02562 * 12 11 10 14 14 C 1.52998 * 109.46709 * 179.97438 * 13 12 11 15 15 N 1.46905 * 109.46648 * 179.97438 * 14 13 12 16 16 H 1.00904 * 109.47047 * 60.00231 * 15 14 13 17 17 H 1.00897 * 109.47196 * 300.00019 * 15 14 13 18 18 C 1.46902 * 109.47071 * 179.97438 * 15 14 13 19 19 C 1.50696 * 109.47055 * 179.97438 * 18 15 14 20 20 C 1.38372 * 119.87624 * 90.00103 * 19 18 15 21 21 C 1.37974 * 120.12217 * 179.97438 * 20 19 18 22 22 C 1.39386 * 119.87591 * 0.02562 * 21 20 19 23 Xx 1.57007 * 120.11998 * 179.97438 * 22 21 20 24 23 O 1.41999 * 120.00120 * 0.02562 * 23 22 21 25 24 O 1.42000 * 119.99657 * 179.97438 * 23 22 21 26 25 C 1.39393 * 119.76082 * 0.25305 * 22 21 20 27 26 C 1.37971 * 119.86936 * 359.51307 * 26 22 21 28 27 H 1.09004 * 109.47383 * 239.99832 * 4 2 1 29 28 H 1.09004 * 109.47382 * 120.00468 * 4 2 1 30 29 H 1.09004 * 109.46722 * 59.99747 * 5 4 2 31 30 H 1.09000 * 109.46995 * 300.00728 * 5 4 2 32 31 H 1.09004 * 109.47333 * 60.00095 * 6 5 4 33 32 H 1.09000 * 109.47541 * 300.00368 * 6 5 4 34 33 H 1.08996 * 109.47188 * 59.99237 * 7 6 5 35 34 H 1.09012 * 109.47004 * 300.00224 * 7 6 5 36 35 H 1.09004 * 109.47333 * 59.99698 * 8 7 6 37 36 H 1.09000 * 109.47541 * 299.99970 * 8 7 6 38 37 H 1.09004 * 109.46716 * 59.99722 * 9 8 7 39 38 H 1.09000 * 109.46999 * 300.00705 * 9 8 7 40 39 H 1.09000 * 109.46964 * 60.00298 * 10 9 8 41 40 H 1.08995 * 109.47163 * 300.00166 * 10 9 8 42 41 H 1.09004 * 109.46912 * 59.99829 * 11 10 9 43 42 H 1.09000 * 109.47179 * 300.00581 * 11 10 9 44 43 H 1.08991 * 109.47123 * 60.00015 * 12 11 10 45 44 H 1.09004 * 109.47019 * 299.99874 * 12 11 10 46 45 H 1.09004 * 109.47229 * 59.99632 * 13 12 11 47 46 H 1.08995 * 109.46941 * 299.99902 * 13 12 11 48 47 H 1.09000 * 109.47136 * 60.00007 * 14 13 12 49 48 H 1.08995 * 109.47343 * 299.99660 * 14 13 12 50 49 H 1.09000 * 109.46885 * 60.00194 * 18 15 14 51 50 H 1.08999 * 109.46920 * 300.00556 * 18 15 14 52 51 H 1.07999 * 119.94101 * 0.02562 * 20 19 18 53 52 H 1.08002 * 120.06104 * 179.97438 * 21 20 19 54 53 H 0.96692 * 114.00189 * 180.02562 * 24 23 22 55 54 H 0.96708 * 113.99780 * 179.97438 * 25 23 22 56 55 H 1.07997 * 120.06280 * 179.74775 * 26 22 21 57 56 H 1.08011 * 119.93633 * 180.23315 * 27 26 22 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 1.0559 0.0000 4 6 1.9727 -1.3050 0.0006 5 6 0.9785 -2.4680 0.0017 6 6 1.7435 -3.7930 0.0030 7 6 0.7493 -4.9559 0.0035 8 6 1.5143 -6.2809 0.0054 9 6 0.5201 -7.4439 0.0066 10 6 1.2851 -8.7689 0.0091 11 6 0.2909 -9.9318 0.0096 12 6 1.0559 -11.2568 0.0128 13 6 0.0616 -12.4198 0.0126 14 6 0.8267 -13.7447 0.0152 15 7 -0.1280 -14.8613 0.0157 16 1 -0.7072 -14.8090 -0.8089 17 1 -0.7089 -14.8068 0.8388 18 6 0.6065 -16.1335 0.0175 19 6 -0.3727 -17.2789 0.0186 20 6 -0.8203 -17.8043 -1.1807 21 6 -1.7165 -18.8534 -1.1855 22 6 -2.1714 -19.3835 0.0206 23 8 -3.6523 -21.1184 -1.2075 24 8 -3.6530 -21.1153 1.2521 25 6 -1.7217 -18.8466 1.2258 26 6 -0.8218 -17.8008 1.2188 27 1 2.5994 -1.3624 0.8906 28 1 2.5994 -1.3632 -0.8893 29 1 0.3515 -2.4108 -0.8881 30 1 0.3521 -2.4096 0.8919 31 1 2.3702 -3.8499 0.8930 32 1 2.3702 -3.8516 -0.8869 33 1 0.1229 -4.8988 -0.8866 34 1 0.1223 -4.8975 0.8933 35 1 2.1404 -6.3377 0.8959 36 1 2.1415 -6.3396 -0.8841 37 1 -0.1064 -7.3872 -0.8837 38 1 -0.1069 -7.3850 0.8962 39 1 1.9111 -8.8253 0.8996 40 1 1.9123 -8.8280 -0.8804 41 1 -0.3349 -9.8752 -0.8811 42 1 -0.3368 -9.8728 0.8988 43 1 1.6813 -11.3131 0.9036 44 1 1.6837 -11.3160 -0.8763 45 1 -0.5636 -12.3633 -0.8785 46 1 -0.5666 -12.3608 0.9014 47 1 1.4521 -13.8015 0.9061 48 1 1.4545 -13.8035 -0.8738 49 1 1.2326 -16.1903 0.9080 50 1 1.2339 -16.1921 -0.8720 51 1 -0.4668 -17.3931 -2.1147 52 1 -2.0655 -19.2624 -2.1222 53 1 -4.2776 -21.8489 -1.1057 54 1 -4.2783 -21.8462 1.1517 55 1 -2.0742 -19.2509 2.1632 56 1 -0.4698 -17.3864 2.1521 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018122311.mol2 57 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:36:55 Heat of formation + Delta-G solvation = -9.350687 kcal Electronic energy + Delta-G solvation = -28243.991358 eV Core-core repulsion = 23888.268998 eV Total energy + Delta-G solvation = -4355.722360 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 338.252 amu Computer time = 1.61 seconds Orbital eigenvalues (eV) -41.83181 -40.04910 -39.79681 -37.94097 -36.61314 -35.09399 -34.68134 -33.40119 -33.16435 -32.94683 -32.62519 -31.87423 -29.57119 -27.41261 -26.36069 -24.58190 -24.45146 -23.16342 -22.48860 -22.05735 -21.57114 -21.50990 -19.98028 -19.89166 -18.35009 -17.18677 -17.14337 -16.94567 -16.68680 -16.49968 -16.44368 -16.24319 -16.04456 -15.90051 -15.70063 -15.34559 -15.26145 -15.01953 -14.72917 -14.53320 -14.40523 -14.38692 -13.80344 -13.55085 -13.49369 -13.40875 -13.33758 -12.73187 -12.68366 -12.63178 -12.34577 -12.14695 -12.10376 -11.85408 -11.71668 -11.67005 -11.45125 -11.42937 -11.32833 -11.31916 -11.23696 -11.07410 -10.87629 -10.79333 -10.43310 -10.35656 -10.34083 -9.59598 -6.72291 -2.86260 -0.95256 -0.42930 1.17971 1.89381 2.68589 2.71588 2.96886 3.07260 3.16407 3.28708 3.47244 3.53551 3.64672 3.72564 3.98459 4.05667 4.05717 4.08825 4.14733 4.15903 4.19736 4.27092 4.31551 4.35407 4.44586 4.44772 4.48640 4.52742 4.57326 4.65886 4.68244 4.68692 4.73297 4.77124 4.79882 4.86465 4.86861 4.91539 4.96760 4.98909 5.04214 5.06111 5.06315 5.14953 5.19917 5.27754 5.31546 5.32920 5.40007 5.47810 5.50055 5.56785 5.60215 5.65979 6.22884 6.40857 7.94374 8.24790 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.456 3.544 3 O -0.753 6.753 4 C -0.166 4.166 5 C -0.088 4.088 6 C -0.109 4.109 7 C -0.118 4.118 8 C -0.114 4.114 9 C -0.122 4.122 10 C -0.120 4.120 11 C -0.124 4.124 12 C -0.119 4.119 13 C -0.151 4.151 14 C 0.010 3.990 15 N -0.500 5.500 16 H 0.442 0.558 17 H 0.442 0.558 18 C 0.058 3.942 19 C -0.106 4.106 20 C -0.016 4.016 21 C -0.124 4.124 22 C 0.324 3.676 23 O -0.752 6.752 24 O -0.752 6.752 25 C -0.124 4.124 26 C -0.016 4.016 27 H 0.075 0.925 28 H 0.075 0.925 29 H 0.041 0.959 30 H 0.040 0.960 31 H 0.066 0.934 32 H 0.066 0.934 33 H 0.055 0.945 34 H 0.055 0.945 35 H 0.063 0.937 36 H 0.063 0.937 37 H 0.056 0.944 38 H 0.056 0.944 39 H 0.061 0.939 40 H 0.061 0.939 41 H 0.059 0.941 42 H 0.059 0.941 43 H 0.072 0.928 44 H 0.072 0.928 45 H 0.089 0.911 46 H 0.089 0.911 47 H 0.148 0.852 48 H 0.148 0.852 49 H 0.179 0.821 50 H 0.179 0.821 51 H 0.228 0.772 52 H 0.164 0.836 53 H 0.334 0.666 54 H 0.334 0.666 55 H 0.164 0.836 56 H 0.228 0.772 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.565 -68.253 0.068 68.479 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 -0.652 6.652 2 C 0.297 3.703 3 O -0.673 6.673 4 C -0.205 4.205 5 C -0.126 4.126 6 C -0.147 4.147 7 C -0.156 4.156 8 C -0.152 4.152 9 C -0.159 4.159 10 C -0.158 4.158 11 C -0.162 4.162 12 C -0.157 4.157 13 C -0.189 4.189 14 C -0.112 4.112 15 N 0.007 4.993 16 H 0.276 0.724 17 H 0.276 0.724 18 C -0.063 4.063 19 C -0.107 4.107 20 C -0.033 4.033 21 C -0.142 4.142 22 C 0.318 3.682 23 O -0.584 6.584 24 O -0.584 6.584 25 C -0.142 4.142 26 C -0.033 4.033 27 H 0.094 0.906 28 H 0.094 0.906 29 H 0.059 0.941 30 H 0.059 0.941 31 H 0.085 0.915 32 H 0.085 0.915 33 H 0.074 0.926 34 H 0.074 0.926 35 H 0.082 0.918 36 H 0.082 0.918 37 H 0.075 0.925 38 H 0.075 0.925 39 H 0.080 0.920 40 H 0.080 0.920 41 H 0.078 0.922 42 H 0.078 0.922 43 H 0.091 0.909 44 H 0.091 0.909 45 H 0.108 0.892 46 H 0.108 0.892 47 H 0.166 0.834 48 H 0.166 0.834 49 H 0.197 0.803 50 H 0.197 0.803 51 H 0.244 0.756 52 H 0.181 0.819 53 H 0.169 0.831 54 H 0.169 0.831 55 H 0.181 0.819 56 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges 6.696 -66.757 0.067 67.092 hybrid contribution -2.820 -1.713 0.002 3.299 sum 3.876 -68.470 0.069 68.580 Atomic orbital electron populations 1.90537 1.20029 1.91798 1.62798 1.19660 0.86511 0.89208 0.74921 1.90569 1.74606 1.38218 1.63948 1.22218 0.99720 0.96232 1.02378 1.21180 0.96988 0.93743 1.00701 1.21594 0.98222 0.92510 1.02334 1.21593 0.97928 0.94434 1.01614 1.21577 0.98309 0.93136 1.02173 1.21624 0.97966 0.94692 1.01638 1.21603 0.98462 0.93640 1.02046 1.21616 0.97908 0.94654 1.01996 1.21463 0.98161 0.92635 1.03458 1.22004 0.98870 0.92533 1.05512 1.23723 0.92586 0.83135 1.11780 1.44074 1.18815 1.13366 1.23021 0.72382 0.72380 1.22673 0.92496 0.75838 1.15309 1.20477 0.98562 1.00021 0.91621 1.21975 0.89712 0.88847 1.02791 1.22192 0.97799 0.96583 0.97621 1.29200 0.76641 0.65083 0.97250 1.93335 1.67696 1.55880 1.41510 1.93337 1.67698 1.55868 1.41512 1.22192 0.97821 0.96527 0.97647 1.21973 0.89609 0.88975 1.02775 0.90611 0.90603 0.94059 0.94067 0.91481 0.91486 0.92636 0.92647 0.91829 0.91822 0.92525 0.92533 0.92032 0.92037 0.92231 0.92241 0.90897 0.90902 0.89212 0.89211 0.83424 0.83412 0.80340 0.80328 0.75603 0.81888 0.83140 0.83137 0.81888 0.75601 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 -0.73 -47.03 16.88 19.07 0.32 -46.71 16 2 C 0.46 26.92 8.05 71.23 0.57 27.49 16 3 O -0.75 -50.31 18.00 19.04 0.34 -49.96 16 4 C -0.17 -6.59 5.78 29.85 0.17 -6.42 16 5 C -0.09 -2.70 4.50 30.59 0.14 -2.56 16 6 C -0.11 -1.78 5.21 30.59 0.16 -1.62 16 7 C -0.12 -1.09 5.21 30.59 0.16 -0.93 16 8 C -0.11 -0.06 5.21 30.59 0.16 0.10 16 9 C -0.12 0.71 5.21 30.60 0.16 0.87 16 10 C -0.12 1.71 5.21 30.59 0.16 1.87 16 11 C -0.12 2.88 5.21 30.59 0.16 3.04 16 12 C -0.12 4.21 5.21 30.60 0.16 4.37 16 13 C -0.15 7.45 5.44 30.60 0.17 7.62 16 14 C 0.01 -0.63 5.37 86.30 0.46 -0.16 16 15 N -0.50 35.24 1.74 -517.93 -0.90 34.34 16 16 H 0.44 -32.20 8.66 -89.69 -0.78 -32.98 16 17 H 0.44 -32.20 8.66 -89.70 -0.78 -32.97 16 18 C 0.06 -3.98 5.49 85.56 0.47 -3.51 16 19 C -0.11 5.91 5.36 -19.80 -0.11 5.80 16 20 C -0.02 0.77 9.68 22.24 0.22 0.99 16 21 C -0.12 3.72 9.75 22.48 0.22 3.94 16 22 C 0.32 -6.16 9.80 22.82 0.22 -5.94 16 23 O -0.75 -7.25 17.25 -127.47 -2.20 -9.45 16 24 O -0.75 -7.25 17.25 -127.47 -2.20 -9.44 16 25 C -0.12 3.72 9.75 22.48 0.22 3.94 16 26 C -0.02 0.78 9.68 22.24 0.22 0.99 16 27 H 0.08 2.69 8.14 -2.38 -0.02 2.67 16 28 H 0.08 2.70 8.14 -2.39 -0.02 2.68 16 29 H 0.04 1.37 8.10 -2.38 -0.02 1.36 16 30 H 0.04 1.37 8.10 -2.39 -0.02 1.35 16 31 H 0.07 0.96 8.14 -2.38 -0.02 0.94 16 32 H 0.07 0.96 8.14 -2.39 -0.02 0.94 16 33 H 0.05 0.57 8.14 -2.39 -0.02 0.55 16 34 H 0.05 0.57 8.14 -2.38 -0.02 0.55 16 35 H 0.06 0.00 8.14 -2.38 -0.02 -0.02 16 36 H 0.06 0.00 8.14 -2.39 -0.02 -0.02 16 37 H 0.06 -0.27 8.14 -2.38 -0.02 -0.29 16 38 H 0.06 -0.27 8.14 -2.39 -0.02 -0.29 16 39 H 0.06 -0.84 8.14 -2.39 -0.02 -0.86 16 40 H 0.06 -0.84 8.14 -2.39 -0.02 -0.86 16 41 H 0.06 -1.29 8.14 -2.38 -0.02 -1.31 16 42 H 0.06 -1.29 8.14 -2.39 -0.02 -1.31 16 43 H 0.07 -2.52 8.14 -2.39 -0.02 -2.54 16 44 H 0.07 -2.52 8.14 -2.39 -0.02 -2.54 16 45 H 0.09 -4.38 8.14 -2.38 -0.02 -4.40 16 46 H 0.09 -4.38 8.14 -2.39 -0.02 -4.40 16 47 H 0.15 -9.43 8.14 -2.39 -0.02 -9.45 16 48 H 0.15 -9.44 8.14 -2.39 -0.02 -9.46 16 49 H 0.18 -12.74 8.08 -2.39 -0.02 -12.76 16 50 H 0.18 -12.75 8.08 -2.39 -0.02 -12.77 16 51 H 0.23 -12.97 8.06 -2.91 -0.02 -13.00 16 52 H 0.16 -3.90 7.77 -2.91 -0.02 -3.93 16 53 H 0.33 2.72 8.90 -74.06 -0.66 2.06 16 54 H 0.33 2.72 8.90 -74.05 -0.66 2.06 16 55 H 0.16 -3.90 7.77 -2.91 -0.02 -3.93 16 56 H 0.23 -12.98 8.06 -2.90 -0.02 -13.00 16 Total: 0.00 -185.30 458.29 -3.98 -189.28 By element: Atomic # 1 Polarization: -144.51 SS G_CDS: -3.43 Total: -147.94 kcal Atomic # 6 Polarization: 35.80 SS G_CDS: 4.09 Total: 39.89 kcal Atomic # 7 Polarization: 35.24 SS G_CDS: -0.90 Total: 34.34 kcal Atomic # 8 Polarization: -111.83 SS G_CDS: -3.73 Total: -115.56 kcal Total: -185.30 -3.98 -189.28 kcal The number of atoms in the molecule is 56 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. REAL300018122311.mol2 57 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 179.927 kcal (2) G-P(sol) polarization free energy of solvation -185.298 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -5.371 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.980 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -189.278 kcal (6) G-S(sol) free energy of system = (1) + (5) -9.351 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.61 seconds