Wall clock time and date at job start Fri Jan 17 2020 01:07:48 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 1.21921 * 1 3 3 O 1.21929 * 120.00061 * 2 1 4 4 C 1.50704 * 120.00329 * 180.02562 * 2 1 3 5 5 C 1.55431 * 121.48488 * 4.51213 * 4 2 1 6 6 C 1.54893 * 81.40165 * 163.27123 * 5 4 2 7 7 C 1.53002 * 119.69957 * 198.65457 * 6 5 4 8 8 N 1.46906 * 109.47053 * 180.02562 * 7 6 5 9 9 H 1.00903 * 109.46666 * 299.99955 * 8 7 6 10 10 H 1.00898 * 109.46959 * 59.99489 * 8 7 6 11 11 C 1.46898 * 109.46989 * 179.97438 * 8 7 6 12 12 C 1.50706 * 109.46930 * 180.02562 * 11 8 7 13 13 C 1.38368 * 119.87533 * 269.72334 * 12 11 8 14 14 C 1.37977 * 120.12121 * 179.76853 * 13 12 11 15 15 C 1.39392 * 119.87498 * 0.52419 * 14 13 12 16 Xx 1.56999 * 120.11963 * 179.70324 * 15 14 13 17 16 O 1.42006 * 119.99706 * 180.02562 * 16 15 14 18 17 O 1.41999 * 120.00050 * 0.02562 * 16 15 14 19 18 C 1.39397 * 119.75692 * 359.73116 * 15 14 13 20 19 C 1.37972 * 119.87610 * 359.97438 * 19 15 14 21 20 C 1.55659 * 81.50993 * 317.20529 * 6 5 4 22 21 O 1.46304 * 103.96705 * 65.26990 * 6 5 4 23 22 C 1.46723 * 101.63909 * 315.80057 * 22 6 5 24 23 C 1.51735 * 112.33191 * 116.83193 * 23 22 6 25 24 C 1.53343 * 109.31229 * 72.40546 * 24 23 22 26 25 O 1.42932 * 109.23599 * 55.51786 * 25 24 23 27 26 C 1.42931 * 114.31713 * 297.90474 * 26 25 24 28 27 C 1.51750 * 111.41342 * 243.40700 * 23 22 6 29 28 H 1.08998 * 114.54649 * 50.14159 * 5 4 2 30 29 H 1.08994 * 114.54669 * 276.39841 * 5 4 2 31 30 H 1.08992 * 109.47056 * 59.99677 * 7 6 5 32 31 H 1.09004 * 109.47006 * 299.99793 * 7 6 5 33 32 H 1.09004 * 109.47151 * 299.99836 * 11 8 7 34 33 H 1.09001 * 109.47062 * 59.99929 * 11 8 7 35 34 H 1.08001 * 119.93897 * 0.02562 * 13 12 11 36 35 H 1.07996 * 120.06249 * 180.23902 * 14 13 12 37 36 H 0.96693 * 113.99839 * 180.02562 * 17 16 15 38 37 H 0.96699 * 113.99985 * 179.97438 * 18 16 15 39 38 H 1.07994 * 120.05771 * 180.02562 * 19 15 14 40 39 H 1.08000 * 119.93556 * 180.02562 * 20 19 15 41 40 H 1.08999 * 114.62642 * 155.59691 * 21 6 5 42 41 H 1.08998 * 114.61904 * 289.59712 * 21 6 5 43 42 H 1.09000 * 109.50073 * 192.35841 * 24 23 22 44 43 H 1.09004 * 109.49273 * 312.45653 * 24 23 22 45 44 H 1.09004 * 109.51054 * 295.59264 * 25 24 23 46 45 H 1.09004 * 109.51172 * 175.44430 * 25 24 23 47 46 H 1.08998 * 109.51534 * 302.19246 * 27 26 25 48 47 H 1.09002 * 109.55414 * 182.06336 * 27 26 25 49 48 H 1.09007 * 109.49934 * 47.06107 * 28 23 22 50 49 H 1.09007 * 109.49622 * 167.12597 * 28 23 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 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 1.2344 -2.6688 -0.1055 6 6 2.6612 -3.1494 -0.4694 7 6 2.8503 -4.4863 -1.1890 8 7 4.2820 -4.7190 -1.4217 9 1 4.6554 -3.9745 -1.9915 10 1 4.7673 -4.7413 -0.5374 11 6 4.4636 -6.0028 -2.1121 12 6 5.9324 -6.2418 -2.3503 13 6 6.5219 -5.7981 -3.5209 14 6 7.8672 -6.0099 -3.7422 15 6 8.6303 -6.6818 -2.7887 16 8 10.9350 -7.6174 -2.0647 17 8 10.7689 -6.4731 -4.2356 18 6 8.0301 -7.1312 -1.6136 19 6 6.6853 -6.9086 -1.4001 20 6 2.6391 -1.8389 -1.3090 21 8 3.4307 -2.9307 0.7556 22 6 2.9751 -1.5949 1.1568 23 6 2.2543 -1.6084 2.4920 24 6 3.2732 -1.8314 3.6161 25 8 4.2917 -0.8319 3.5336 26 6 5.0483 -0.8613 2.3213 27 6 4.1136 -0.5918 1.1359 28 1 0.5137 -2.7319 -0.9207 29 1 0.8553 -3.0524 0.8416 30 1 2.3257 -4.4622 -2.1440 31 1 2.4473 -5.2905 -0.5733 32 1 4.0603 -6.8068 -1.4962 33 1 3.9393 -5.9790 -3.0674 34 1 5.9287 -5.2814 -4.2609 35 1 8.3271 -5.6598 -4.6544 36 1 11.8652 -7.7233 -2.3062 37 1 11.7129 -6.6731 -4.2987 38 1 8.6168 -7.6520 -0.8714 39 1 6.2193 -7.2560 -0.4898 40 1 3.6222 -1.4191 -1.5218 41 1 1.9791 -1.8662 -2.1760 42 1 1.7494 -0.6542 2.6425 43 1 1.5205 -2.4144 2.5010 44 1 3.7226 -2.8187 3.5095 45 1 2.7716 -1.7611 4.5813 46 1 5.5110 -1.8413 2.2046 47 1 5.8226 -0.0949 2.3559 48 1 4.6698 -0.6921 0.2038 49 1 3.7102 0.4180 1.2120 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 REAL300018567822.mol2 50 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 01:07:48 Heat of formation + Delta-G solvation = 31.109368 kcal Electronic energy + Delta-G solvation = -34348.511964 eV Core-core repulsion = 29594.651754 eV Total energy + Delta-G solvation = -4753.860210 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.188 amu Computer time = 1.48 seconds Orbital eigenvalues (eV) -43.39691 -41.67109 -39.98799 -39.45536 -38.93747 -35.12537 -34.74214 -33.82391 -33.25351 -33.01442 -32.89646 -32.58815 -32.30808 -29.52040 -26.92173 -26.67062 -25.82810 -24.40066 -24.31628 -23.95849 -22.92141 -21.80056 -21.06548 -19.87783 -19.47555 -18.36494 -17.57389 -17.29189 -17.05234 -16.97429 -16.86818 -16.66594 -16.19313 -15.98455 -15.86481 -15.79393 -15.71251 -15.55133 -15.41980 -15.29968 -15.18021 -14.97980 -14.58334 -14.20593 -13.90922 -13.70014 -13.62951 -13.55207 -13.34663 -13.13308 -13.04994 -12.67843 -12.57629 -12.55499 -12.20097 -11.91273 -11.38861 -11.35373 -11.28793 -10.97670 -10.86287 -10.74220 -10.73775 -10.47438 -10.35432 -10.29982 -10.27222 -9.55130 -6.68262 -2.82962 -0.91044 -0.37291 1.05424 1.90517 2.07099 2.68808 2.73970 2.75753 2.76999 2.92276 3.12186 3.12614 3.23393 3.27935 3.33841 3.51739 3.58608 3.62425 3.70185 3.81916 3.90892 4.01720 4.04944 4.10412 4.22195 4.24444 4.24910 4.39397 4.39940 4.46518 4.51024 4.52591 4.59225 4.62713 4.67390 4.71899 4.73712 4.74330 4.78538 4.82535 4.84181 4.89084 4.93098 4.96378 5.08675 5.10933 5.14082 5.18410 5.44864 6.24871 6.27299 6.45242 8.09915 8.35786 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.745 6.745 2 C 0.495 3.505 3 O -0.736 6.736 4 C -0.220 4.220 5 C -0.139 4.139 6 C 0.071 3.929 7 C 0.070 3.930 8 N -0.507 5.507 9 H 0.442 0.558 10 H 0.444 0.556 11 C 0.056 3.944 12 C -0.108 4.108 13 C -0.016 4.016 14 C -0.125 4.125 15 C 0.326 3.674 16 O -0.751 6.751 17 O -0.752 6.752 18 C -0.124 4.124 19 C -0.015 4.015 20 C -0.129 4.129 21 O -0.327 6.327 22 C 0.158 3.842 23 C -0.153 4.153 24 C 0.070 3.930 25 O -0.416 6.416 26 C 0.065 3.935 27 C -0.149 4.149 28 H 0.102 0.898 29 H 0.067 0.933 30 H 0.190 0.810 31 H 0.182 0.818 32 H 0.189 0.811 33 H 0.190 0.810 34 H 0.228 0.772 35 H 0.165 0.835 36 H 0.333 0.667 37 H 0.333 0.667 38 H 0.166 0.834 39 H 0.228 0.772 40 H 0.089 0.911 41 H 0.119 0.881 42 H 0.023 0.977 43 H 0.095 0.905 44 H 0.094 0.906 45 H 0.093 0.907 46 H 0.094 0.906 47 H 0.092 0.908 48 H 0.101 0.899 49 H 0.040 0.960 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.665 -28.578 -8.468 30.031 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 -0.664 6.664 2 C 0.334 3.666 3 O -0.654 6.654 4 C -0.222 4.222 5 C -0.177 4.177 6 C 0.031 3.969 7 C -0.052 4.052 8 N 0.000 5.000 9 H 0.276 0.724 10 H 0.278 0.722 11 C -0.064 4.064 12 C -0.109 4.109 13 C -0.033 4.033 14 C -0.142 4.142 15 C 0.320 3.680 16 O -0.583 6.583 17 O -0.584 6.584 18 C -0.141 4.141 19 C -0.032 4.032 20 C -0.166 4.166 21 O -0.247 6.247 22 C 0.119 3.881 23 C -0.191 4.191 24 C -0.006 4.006 25 O -0.336 6.336 26 C -0.011 4.011 27 C -0.187 4.187 28 H 0.121 0.879 29 H 0.086 0.914 30 H 0.207 0.793 31 H 0.199 0.801 32 H 0.207 0.793 33 H 0.208 0.792 34 H 0.244 0.756 35 H 0.182 0.818 36 H 0.168 0.832 37 H 0.168 0.832 38 H 0.183 0.817 39 H 0.245 0.755 40 H 0.107 0.893 41 H 0.137 0.863 42 H 0.042 0.958 43 H 0.113 0.887 44 H 0.112 0.888 45 H 0.111 0.889 46 H 0.112 0.888 47 H 0.110 0.890 48 H 0.119 0.881 49 H 0.058 0.942 Dipole moment (debyes) X Y Z Total from point charges 1.909 -28.205 -8.041 29.391 hybrid contribution 2.878 1.196 -0.300 3.131 sum 4.787 -27.009 -8.341 28.670 Atomic orbital electron populations 1.90626 1.20659 1.91591 1.63479 1.18470 0.85491 0.87830 0.74791 1.90622 1.74366 1.37590 1.62838 1.25198 1.00448 0.97357 0.99202 1.24337 0.97022 0.93215 1.03102 1.24203 0.91225 0.94585 0.86889 1.23375 0.79875 0.94185 1.07733 1.44066 1.16139 1.18033 1.21721 0.72424 0.72203 1.22866 0.90319 0.85951 1.07246 1.20449 0.97194 0.99366 0.93887 1.21994 0.86226 0.96090 0.98959 1.22172 0.92479 0.98455 1.01097 1.29207 0.35570 1.05128 0.98060 1.93349 1.27541 1.85877 1.51516 1.93352 1.26637 1.84911 1.53510 1.22173 0.95215 1.01446 0.95263 1.21989 0.84773 0.94356 1.02064 1.24505 1.01894 0.95447 0.94746 1.89752 1.63649 1.32511 1.38755 1.21410 0.91859 0.82691 0.92163 1.22105 0.99538 1.01695 0.95744 1.22695 0.87743 0.92259 0.97874 1.87920 1.49239 1.56907 1.39514 1.22787 0.92588 1.03403 0.82296 1.22103 0.97076 0.98423 1.01113 0.87936 0.91411 0.79252 0.80057 0.79329 0.79242 0.75556 0.81806 0.83191 0.83213 0.81714 0.75536 0.89300 0.86310 0.95790 0.88681 0.88813 0.88860 0.88809 0.88957 0.88104 0.94153 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 -0.74 -35.10 17.71 19.05 0.34 -34.76 16 2 C 0.49 18.51 7.27 71.24 0.52 19.03 16 3 O -0.74 -34.53 16.36 19.03 0.31 -34.22 16 4 C -0.22 -2.46 1.15 -55.13 -0.06 -2.52 16 5 C -0.14 0.47 6.91 27.36 0.19 0.65 16 6 C 0.07 -1.63 2.17 -14.36 -0.03 -1.66 16 7 C 0.07 -3.34 5.68 86.30 0.49 -2.85 16 8 N -0.51 28.64 1.74 -517.91 -0.90 27.73 16 9 H 0.44 -25.57 8.67 -89.69 -0.78 -26.35 16 10 H 0.44 -25.25 8.32 -89.70 -0.75 -26.00 16 11 C 0.06 -3.38 5.50 85.56 0.47 -2.91 16 12 C -0.11 5.21 5.36 -19.80 -0.11 5.11 16 13 C -0.02 0.64 9.68 22.24 0.22 0.85 16 14 C -0.12 2.96 9.75 22.49 0.22 3.18 16 15 C 0.33 -4.37 9.80 22.83 0.22 -4.14 16 16 O -0.75 -10.51 17.25 -127.47 -2.20 -12.71 16 17 O -0.75 -10.69 17.25 -127.47 -2.20 -12.89 16 18 C -0.12 2.96 9.75 22.49 0.22 3.18 16 19 C -0.01 0.60 9.68 22.24 0.22 0.82 16 20 C -0.13 1.14 7.43 27.92 0.21 1.35 16 21 O -0.33 5.16 11.08 -148.98 -1.65 3.50 16 22 C 0.16 0.64 0.39 -10.64 0.00 0.64 16 23 C -0.15 -1.48 5.04 30.29 0.15 -1.33 16 24 C 0.07 0.27 6.86 72.10 0.49 0.76 16 25 O -0.42 -4.15 10.74 -148.98 -1.60 -5.75 16 26 C 0.07 0.17 6.85 72.10 0.49 0.66 16 27 C -0.15 -1.15 4.99 30.30 0.15 -1.00 16 28 H 0.10 -0.34 7.80 -2.39 -0.02 -0.36 16 29 H 0.07 -0.06 6.46 -2.39 -0.02 -0.07 16 30 H 0.19 -10.07 8.14 -2.39 -0.02 -10.09 16 31 H 0.18 -9.53 8.14 -2.38 -0.02 -9.55 16 32 H 0.19 -12.23 8.08 -2.38 -0.02 -12.25 16 33 H 0.19 -12.31 8.08 -2.39 -0.02 -12.33 16 34 H 0.23 -11.36 8.06 -2.91 -0.02 -11.39 16 35 H 0.16 -2.97 7.77 -2.91 -0.02 -2.99 16 36 H 0.33 4.07 8.90 -74.06 -0.66 3.41 16 37 H 0.33 4.13 8.90 -74.06 -0.66 3.47 16 38 H 0.17 -3.06 7.77 -2.91 -0.02 -3.08 16 39 H 0.23 -11.43 8.06 -2.91 -0.02 -11.45 16 40 H 0.09 -1.00 7.28 -2.39 -0.02 -1.02 16 41 H 0.12 -1.23 7.80 -2.39 -0.02 -1.25 16 42 H 0.02 0.56 7.80 -2.39 -0.02 0.54 16 43 H 0.09 0.51 6.54 -2.38 -0.02 0.49 16 44 H 0.09 -0.46 8.14 -2.38 -0.02 -0.48 16 45 H 0.09 0.33 8.14 -2.39 -0.02 0.31 16 46 H 0.09 -0.67 8.14 -2.39 -0.02 -0.69 16 47 H 0.09 0.22 8.14 -2.39 -0.02 0.20 16 48 H 0.10 0.04 7.21 -2.38 -0.02 0.03 16 49 H 0.04 0.94 6.61 -2.38 -0.02 0.93 16 Total: 0.00 -162.16 395.37 -7.07 -169.24 By element: Atomic # 1 Polarization: -116.74 SS G_CDS: -3.23 Total: -119.97 kcal Atomic # 6 Polarization: 15.76 SS G_CDS: 4.06 Total: 19.82 kcal Atomic # 7 Polarization: 28.64 SS G_CDS: -0.90 Total: 27.73 kcal Atomic # 8 Polarization: -89.82 SS G_CDS: -7.00 Total: -96.82 kcal Total: -162.16 -7.07 -169.24 kcal The number of atoms in the molecule is 49 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. REAL300018567822.mol2 50 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 200.346 kcal (2) G-P(sol) polarization free energy of solvation -162.163 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.182 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.073 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -169.236 kcal (6) G-S(sol) free energy of system = (1) + (5) 31.109 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.48 seconds