Wall clock time and date at job start Fri Jan 17 2020 01:21:35 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 C 2 2 C 1.53002 * 1 3 3 C 1.53001 * 109.52301 * 2 1 4 4 O 1.42919 * 109.49627 * 239.91987 * 2 1 3 5 5 C 1.43138 * 114.24690 * 239.78127 * 4 2 1 6 6 C 1.53002 * 109.67677 * 180.35167 * 5 4 2 7 7 N 1.46902 * 109.47334 * 299.82883 * 6 5 4 8 8 H 1.00895 * 109.47412 * 300.00159 * 7 6 5 9 9 H 1.00905 * 109.46664 * 60.00170 * 7 6 5 10 10 C 1.46896 * 109.46848 * 180.02562 * 7 6 5 11 11 C 1.50700 * 109.47178 * 180.02562 * 10 7 6 12 12 C 1.38367 * 119.87669 * 269.72676 * 11 10 7 13 13 C 1.37983 * 120.12444 * 179.76184 * 12 11 10 14 14 C 1.39393 * 119.87234 * 0.52932 * 13 12 11 15 Xx 1.56996 * 120.11720 * 179.70040 * 14 13 12 16 15 O 1.42003 * 119.99633 * 180.02562 * 15 14 13 17 16 O 1.42004 * 120.00232 * 0.02562 * 15 14 13 18 17 C 1.39382 * 119.75654 * 359.72451 * 14 13 12 19 18 C 1.37979 * 119.88129 * 359.97438 * 18 14 13 20 19 C 1.53142 * 109.18614 * 300.41070 * 5 4 2 21 20 C 1.53193 * 109.11812 * 59.06829 * 20 5 4 22 21 C 1.53262 * 109.49534 * 120.08046 * 2 1 3 23 22 C 1.50703 * 109.95360 * 299.79543 * 22 2 1 24 23 O 1.21927 * 119.99930 * 240.20609 * 23 22 2 25 24 O 1.21916 * 120.00065 * 60.20869 * 23 22 2 26 25 C 1.53320 * 109.26509 * 60.56291 * 22 2 1 27 26 C 1.53134 * 109.30736 * 59.91258 * 5 4 2 28 27 H 1.08988 * 109.47270 * 299.92108 * 1 2 3 29 28 H 1.09004 * 109.46534 * 59.92559 * 1 2 3 30 29 H 1.09003 * 109.47087 * 179.97438 * 1 2 3 31 30 H 1.08997 * 109.47081 * 180.08245 * 3 2 1 32 31 H 1.08999 * 109.46796 * 300.07713 * 3 2 1 33 32 H 1.09001 * 109.47214 * 60.07639 * 3 2 1 34 33 H 1.08995 * 109.46766 * 59.83278 * 6 5 4 35 34 H 1.09005 * 109.46835 * 179.83059 * 6 5 4 36 35 H 1.09005 * 109.47391 * 299.99916 * 10 7 6 37 36 H 1.08993 * 109.47317 * 59.99987 * 10 7 6 38 37 H 1.08003 * 119.94147 * 0.02562 * 12 11 10 39 38 H 1.07997 * 120.06134 * 180.23652 * 13 12 11 40 39 H 0.96702 * 113.99555 * 179.97438 * 16 15 14 41 40 H 0.96701 * 113.99591 * 180.02562 * 17 15 14 42 41 H 1.08003 * 120.06110 * 179.97438 * 18 14 13 43 42 H 1.07996 * 119.94213 * 180.02562 * 19 18 14 44 43 H 1.09002 * 109.54161 * 299.15406 * 20 5 4 45 44 H 1.08999 * 109.53867 * 178.97990 * 20 5 4 46 45 H 1.08998 * 109.58154 * 118.89493 * 21 20 5 47 46 H 1.08996 * 109.58182 * 239.29942 * 21 20 5 48 47 H 1.09002 * 109.57737 * 177.02477 * 26 22 2 49 48 H 1.08997 * 109.57961 * 297.43277 * 26 22 2 50 49 H 1.09004 * 109.54123 * 61.37398 * 27 5 4 51 50 H 1.08998 * 109.53872 * 181.53785 * 27 5 4 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 2.0413 1.4420 0.0000 4 8 2.0070 -0.6753 -1.1658 5 6 2.8224 -1.8190 -0.8904 6 6 3.2808 -2.4536 -2.2050 7 7 2.1066 -2.8723 -2.9822 8 1 1.5745 -3.5455 -2.4514 9 1 1.5300 -2.0682 -3.1799 10 6 2.5469 -3.4821 -4.2440 11 6 1.3424 -3.9112 -5.0417 12 6 0.8266 -5.1849 -4.8798 13 6 -0.2790 -5.5814 -5.6040 14 6 -0.8696 -4.6999 -6.5079 15 8 -2.7228 -4.2476 -8.2605 16 8 -2.6583 -6.4523 -7.1719 17 6 -0.3426 -3.4199 -6.6707 18 6 0.7595 -3.0318 -5.9368 19 6 4.0450 -1.3817 -0.0784 20 6 3.5744 -0.7301 1.2257 21 6 2.0415 -0.7241 1.2502 22 6 1.5496 -0.0211 2.4891 23 8 2.3487 0.4377 3.2876 24 8 0.3526 0.0888 2.6930 25 6 1.5398 -2.1729 1.2365 26 6 2.0129 -2.8342 -0.0786 27 1 -0.3633 0.5125 0.8906 28 1 -0.3632 0.5150 -0.8894 29 1 -0.3633 -1.0277 -0.0005 30 1 3.1313 1.4411 -0.0015 31 1 1.6773 1.9566 -0.8893 32 1 1.6796 1.9558 0.8907 33 1 3.8556 -1.7264 -2.7783 34 1 3.9037 -3.3222 -1.9913 35 1 3.1219 -2.7552 -4.8177 36 1 3.1696 -4.3507 -4.0300 37 1 1.2876 -5.8686 -4.1823 38 1 -0.6831 -6.5745 -5.4741 39 1 -3.4880 -4.6125 -8.7257 40 1 -3.4288 -6.6359 -7.7267 41 1 -0.7961 -2.7330 -7.3700 42 1 1.1684 -2.0401 -6.0619 43 1 4.6279 -0.6635 -0.6552 44 1 4.6609 -2.2514 0.1501 45 1 3.9510 -1.2996 2.0753 46 1 3.9445 0.2938 1.2768 47 1 1.9439 -2.7075 2.0961 48 1 0.4506 -2.1826 1.2766 49 1 1.1491 -3.1593 -0.6586 50 1 2.6388 -3.6950 0.1567 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) 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 REAL300018644512.mol2 51 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 01:21:35 Heat of formation + Delta-G solvation = 7.632622 kcal Electronic energy + Delta-G solvation = -33059.170008 eV Core-core repulsion = 28595.662483 eV Total energy + Delta-G solvation = -4463.507525 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.204 amu Computer time = 1.42 seconds Orbital eigenvalues (eV) -42.89577 -41.59373 -40.04033 -38.93107 -35.75727 -35.04996 -34.85211 -33.26529 -32.98784 -32.88386 -32.58253 -32.06059 -30.48512 -27.99910 -27.60463 -26.38060 -24.38913 -24.02201 -23.50471 -22.91436 -22.50728 -20.94966 -19.63370 -18.69240 -18.08825 -17.77002 -17.24873 -16.90040 -16.83768 -16.47990 -16.23591 -16.16654 -15.88304 -15.63827 -15.46339 -15.31867 -15.29088 -14.96984 -14.63058 -14.46851 -14.19258 -14.17236 -13.75555 -13.68047 -13.49473 -13.39102 -13.22349 -13.13437 -12.96195 -12.84386 -12.55547 -12.39984 -12.28696 -12.10942 -11.91361 -11.38922 -11.38137 -11.28329 -10.84894 -10.78450 -10.72545 -10.29820 -10.29257 -10.26364 -10.11562 -9.37132 -6.67966 -2.81914 -0.89198 -0.36059 1.17118 1.95367 2.30614 2.74691 2.76644 2.97221 3.13270 3.13556 3.33468 3.35863 3.50506 3.60279 3.63641 3.68453 3.80192 3.85763 3.93928 4.07554 4.13095 4.22764 4.25551 4.27472 4.35690 4.41195 4.46597 4.47626 4.56454 4.58929 4.61718 4.66301 4.71064 4.74530 4.77926 4.83224 4.89055 4.91881 4.93902 5.00301 5.06880 5.11497 5.12588 5.17863 5.23422 5.28568 5.38963 5.53494 5.63642 6.13560 6.27545 6.45488 8.15902 8.39605 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C 0.171 3.829 3 C -0.154 4.154 4 O -0.353 6.353 5 C 0.086 3.914 6 C 0.040 3.960 7 N -0.512 5.512 8 H 0.437 0.563 9 H 0.442 0.558 10 C 0.057 3.943 11 C -0.109 4.109 12 C -0.014 4.014 13 C -0.124 4.124 14 C 0.325 3.675 15 O -0.753 6.753 16 O -0.751 6.751 17 C -0.126 4.126 18 C -0.017 4.017 19 C -0.129 4.129 20 C -0.100 4.100 21 C -0.143 4.143 22 C 0.472 3.528 23 O -0.751 6.751 24 O -0.730 6.730 25 C -0.106 4.106 26 C -0.142 4.142 27 H 0.040 0.960 28 H 0.075 0.925 29 H 0.069 0.931 30 H 0.065 0.935 31 H 0.087 0.913 32 H 0.008 0.992 33 H 0.173 0.827 34 H 0.197 0.803 35 H 0.185 0.815 36 H 0.195 0.805 37 H 0.233 0.767 38 H 0.166 0.834 39 H 0.333 0.667 40 H 0.333 0.667 41 H 0.163 0.837 42 H 0.225 0.775 43 H 0.095 0.905 44 H 0.114 0.886 45 H 0.032 0.968 46 H 0.031 0.969 47 H 0.035 0.965 48 H 0.049 0.951 49 H 0.113 0.887 50 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.875 -15.288 -25.520 34.201 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 -0.215 4.215 2 C 0.132 3.868 3 C -0.211 4.211 4 O -0.273 6.273 5 C 0.046 3.954 6 C -0.082 4.082 7 N -0.005 5.005 8 H 0.272 0.728 9 H 0.276 0.724 10 C -0.063 4.063 11 C -0.110 4.110 12 C -0.031 4.031 13 C -0.141 4.141 14 C 0.319 3.681 15 O -0.585 6.585 16 O -0.583 6.583 17 C -0.143 4.143 18 C -0.034 4.034 19 C -0.167 4.167 20 C -0.138 4.138 21 C -0.145 4.145 22 C 0.313 3.687 23 O -0.670 6.670 24 O -0.648 6.648 25 C -0.144 4.144 26 C -0.179 4.179 27 H 0.059 0.941 28 H 0.094 0.906 29 H 0.088 0.912 30 H 0.084 0.916 31 H 0.105 0.895 32 H 0.028 0.972 33 H 0.190 0.810 34 H 0.214 0.786 35 H 0.203 0.797 36 H 0.212 0.788 37 H 0.249 0.751 38 H 0.184 0.816 39 H 0.168 0.832 40 H 0.168 0.832 41 H 0.181 0.819 42 H 0.241 0.759 43 H 0.114 0.886 44 H 0.132 0.868 45 H 0.051 0.949 46 H 0.050 0.950 47 H 0.054 0.946 48 H 0.067 0.933 49 H 0.131 0.869 50 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges 18.250 -14.630 -24.640 33.974 hybrid contribution -3.735 -0.005 0.200 3.740 sum 14.515 -14.634 -24.440 31.971 Atomic orbital electron populations 1.22229 0.94236 1.03013 1.02067 1.20565 0.93117 0.90249 0.82862 1.22084 1.01696 0.96612 1.00742 1.87682 1.67854 1.42398 1.29319 1.22109 0.90844 0.86496 0.95923 1.23860 0.87223 1.07761 0.89337 1.44233 1.18768 1.21388 1.16136 0.72770 0.72362 1.22853 0.93358 1.07879 0.82210 1.20501 0.98089 0.93513 0.98857 1.22031 0.88026 0.97335 0.95713 1.22207 0.95697 1.03013 0.93194 1.29212 0.59626 0.93446 0.85773 1.93355 1.51292 1.45198 1.68663 1.93350 1.51042 1.48428 1.65449 1.22159 0.96664 0.92451 1.03029 1.21984 0.87812 1.03146 0.90500 1.22191 0.97799 1.03002 0.93700 1.21386 0.93116 1.00000 0.99328 1.22013 0.97213 0.98278 0.97019 1.19221 0.85236 0.78231 0.86058 1.90615 1.62016 1.60173 1.54185 1.90550 1.22868 1.69393 1.82037 1.21713 1.00218 0.92384 1.00088 1.22732 1.02140 0.98984 0.94038 0.94069 0.90579 0.91172 0.91635 0.89463 0.97247 0.80956 0.78578 0.79740 0.78800 0.75112 0.81634 0.83248 0.83203 0.81932 0.75859 0.88628 0.86814 0.94910 0.95037 0.94590 0.93263 0.86896 0.85719 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 C -0.16 -1.49 8.02 71.98 0.58 -0.91 16 2 C 0.17 0.94 0.60 -10.70 -0.01 0.94 16 3 C -0.15 -1.77 8.26 71.98 0.59 -1.18 16 4 O -0.35 5.58 9.01 -148.98 -1.34 4.24 16 5 C 0.09 -2.21 0.88 -10.70 -0.01 -2.22 16 6 C 0.04 -1.97 4.66 86.30 0.40 -1.57 16 7 N -0.51 28.82 1.70 -517.94 -0.88 27.94 16 8 H 0.44 -25.46 6.79 -89.70 -0.61 -26.07 16 9 H 0.44 -24.28 8.09 -89.69 -0.73 -25.01 16 10 C 0.06 -3.44 5.50 85.56 0.47 -2.97 16 11 C -0.11 5.21 5.36 -19.80 -0.11 5.11 16 12 C -0.01 0.58 9.68 22.24 0.22 0.79 16 13 C -0.12 2.95 9.75 22.49 0.22 3.17 16 14 C 0.32 -4.16 9.80 22.82 0.22 -3.94 16 15 O -0.75 -11.25 17.25 -127.47 -2.20 -13.45 16 16 O -0.75 -10.87 17.25 -127.47 -2.20 -13.07 16 17 C -0.13 2.87 9.75 22.48 0.22 3.09 16 18 C -0.02 0.69 9.68 22.24 0.22 0.90 16 19 C -0.13 1.86 5.21 30.71 0.16 2.02 16 20 C -0.10 -0.96 3.95 30.76 0.12 -0.84 16 21 C -0.14 -2.17 0.31 -52.63 -0.02 -2.19 16 22 C 0.47 18.88 5.49 71.24 0.39 19.28 16 23 O -0.75 -38.15 16.91 19.03 0.32 -37.83 16 24 O -0.73 -34.48 14.93 19.07 0.28 -34.19 16 25 C -0.11 -0.53 4.69 31.25 0.15 -0.38 16 26 C -0.14 3.03 4.94 31.19 0.15 3.18 16 27 H 0.04 1.04 5.58 -2.39 -0.01 1.03 16 28 H 0.08 0.17 8.14 -2.38 -0.02 0.15 16 29 H 0.07 0.32 6.49 -2.39 -0.02 0.30 16 30 H 0.06 0.62 6.47 -2.39 -0.02 0.60 16 31 H 0.09 0.37 8.14 -2.39 -0.02 0.35 16 32 H 0.01 0.22 7.25 -2.39 -0.02 0.20 16 33 H 0.17 -9.11 8.14 -2.39 -0.02 -9.13 16 34 H 0.20 -11.26 8.14 -2.38 -0.02 -11.28 16 35 H 0.19 -11.86 8.08 -2.38 -0.02 -11.87 16 36 H 0.19 -12.88 8.08 -2.39 -0.02 -12.90 16 37 H 0.23 -11.93 8.06 -2.91 -0.02 -11.95 16 38 H 0.17 -3.08 7.77 -2.91 -0.02 -3.10 16 39 H 0.33 4.35 8.90 -74.06 -0.66 3.69 16 40 H 0.33 4.24 8.90 -74.06 -0.66 3.58 16 41 H 0.16 -2.77 7.77 -2.91 -0.02 -2.80 16 42 H 0.22 -10.85 8.06 -2.91 -0.02 -10.88 16 43 H 0.10 -1.64 8.14 -2.39 -0.02 -1.66 16 44 H 0.11 -2.37 8.14 -2.39 -0.02 -2.39 16 45 H 0.03 0.51 8.14 -2.39 -0.02 0.50 16 46 H 0.03 0.55 6.49 -2.39 -0.02 0.53 16 47 H 0.04 0.39 8.14 -2.39 -0.02 0.37 16 48 H 0.05 0.51 6.52 -2.39 -0.02 0.50 16 49 H 0.11 -3.56 6.64 -2.38 -0.02 -3.58 16 50 H 0.12 -3.51 8.14 -2.39 -0.02 -3.53 16 Total: 0.00 -163.33 382.81 -5.11 -168.44 By element: Atomic # 1 Polarization: -121.29 SS G_CDS: -3.07 Total: -124.35 kcal Atomic # 6 Polarization: 18.31 SS G_CDS: 3.97 Total: 22.28 kcal Atomic # 7 Polarization: 28.82 SS G_CDS: -0.88 Total: 27.94 kcal Atomic # 8 Polarization: -89.17 SS G_CDS: -5.13 Total: -94.30 kcal Total: -163.33 -5.11 -168.44 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. REAL300018644512.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 176.071 kcal (2) G-P(sol) polarization free energy of solvation -163.333 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.738 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.105 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -168.438 kcal (6) G-S(sol) free energy of system = (1) + (5) 7.633 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.42 seconds