Wall clock time and date at job start Mon Jan 13 2020 20:54:05 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 1.52998 * 1 3 3 C 1.53003 * 110.34821 * 2 1 4 4 O 1.44318 * 110.39512 * 122.30063 * 2 1 3 5 Xx 1.43461 * 104.66273 * 142.48259 * 4 2 1 6 5 C 1.57000 * 127.55415 * 140.39012 * 5 4 2 7 6 C 1.53048 * 109.45791 * 179.97438 * 6 5 4 8 7 C 1.53197 * 109.30798 * 178.62832 * 7 6 5 9 8 N 1.46926 * 108.77655 * 54.63891 * 8 7 6 10 9 C 1.34774 * 120.63512 * 126.36578 * 9 8 7 11 10 O 1.21280 * 120.00490 * 185.72100 * 10 9 8 12 11 C 1.50705 * 119.99761 * 5.72190 * 10 9 8 13 12 C 1.50699 * 109.54473 * 281.72586 * 12 10 9 14 13 O 1.21918 * 119.99983 * 299.88498 * 13 12 10 15 14 O 1.21928 * 119.99939 * 119.88543 * 13 12 10 16 15 C 1.53072 * 109.50705 * 161.60864 * 12 10 9 17 16 N 1.46931 * 109.39492 * 297.71965 * 16 12 10 18 17 H 1.00902 * 109.48175 * 59.95422 * 17 16 12 19 18 H 1.00901 * 109.48097 * 179.97438 * 17 16 12 20 19 C 1.46938 * 109.42888 * 299.96558 * 17 16 12 21 20 C 1.53072 * 109.37486 * 60.02563 * 20 17 16 22 21 O 1.43037 * 109.24671 * 302.35508 * 21 20 17 23 22 C 1.46931 * 118.73671 * 306.63746 * 9 8 7 24 23 C 1.52765 * 109.00620 * 53.31185 * 23 9 8 25 24 O 1.43469 * 104.89120 * 320.65453 * 5 4 2 26 25 C 1.43955 * 104.84786 * 39.29048 * 25 5 4 27 26 C 1.52990 * 110.53577 * 217.70409 * 26 25 5 28 27 C 1.53003 * 110.31014 * 95.39089 * 26 25 5 29 28 H 1.09002 * 109.47087 * 299.15110 * 1 2 3 30 29 H 1.08999 * 109.47126 * 59.15356 * 1 2 3 31 30 H 1.08997 * 109.47069 * 179.15761 * 1 2 3 32 31 H 1.08997 * 109.47014 * 180.84655 * 3 2 1 33 32 H 1.08994 * 109.46966 * 300.84948 * 3 2 1 34 33 H 1.09007 * 109.47089 * 60.84548 * 3 2 1 35 34 H 1.08998 * 109.46463 * 299.97205 * 6 5 4 36 35 H 1.09000 * 109.49535 * 58.67959 * 7 6 5 37 36 H 1.08996 * 109.52326 * 298.59368 * 7 6 5 38 37 H 1.08997 * 109.59097 * 294.84745 * 8 7 6 39 38 H 1.09002 * 109.70360 * 174.49089 * 8 7 6 40 39 H 1.09006 * 109.48178 * 177.74059 * 16 12 10 41 40 H 1.08999 * 109.48694 * 57.70557 * 16 12 10 42 41 H 1.09006 * 109.48634 * 179.97438 * 20 17 16 43 42 H 1.08991 * 109.48979 * 300.05261 * 20 17 16 44 43 H 1.08996 * 109.51288 * 62.28976 * 21 20 17 45 44 H 1.09004 * 109.51034 * 182.38210 * 21 20 17 46 45 H 1.09001 * 109.58447 * 173.14754 * 23 9 8 47 46 H 1.09000 * 109.58409 * 293.57371 * 23 9 8 48 47 H 1.09003 * 109.55948 * 185.55336 * 24 23 9 49 48 H 1.09001 * 109.35823 * 65.49584 * 24 23 9 50 49 H 1.09000 * 109.47861 * 175.40477 * 27 26 25 51 50 H 1.08998 * 109.47757 * 295.41133 * 27 26 25 52 51 H 1.09003 * 109.46617 * 55.40946 * 27 26 25 53 52 H 1.09000 * 109.47434 * 304.72306 * 28 26 25 54 53 H 1.09003 * 109.47144 * 64.72654 * 28 26 25 55 54 H 1.09001 * 109.47205 * 184.72385 * 28 26 25 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 2.0620 1.4346 0.0000 4 8 2.0329 -0.7228 1.1434 5 6 4.5598 -1.6288 1.3942 6 6 5.5066 -2.4245 0.4927 7 6 6.8522 -2.6025 1.2031 8 7 6.6155 -3.2134 2.5182 9 6 7.2681 -4.3352 2.8818 10 8 6.9894 -4.8879 3.9248 11 6 8.3441 -4.9028 1.9924 12 6 7.7098 -5.6461 0.8452 13 8 6.9803 -6.5980 1.0645 14 8 7.9262 -5.2956 -0.3024 15 6 9.2218 -5.8620 2.8002 16 7 9.8843 -5.1223 3.8832 17 1 9.1870 -4.7133 4.4870 18 1 10.4630 -5.7536 4.4169 19 6 10.7198 -4.0588 3.3088 20 6 9.8397 -3.1025 2.5002 21 8 9.1539 -3.8386 1.4835 22 6 5.6494 -2.5815 3.4271 23 6 4.3214 -2.4007 2.6940 24 8 2.8275 -1.8609 -0.6588 25 6 2.0673 -0.7751 -1.2203 26 6 0.9089 -1.3108 -2.0639 27 6 2.9709 0.1237 -2.0669 28 1 -0.3633 0.5006 0.8975 29 1 -0.3633 0.5269 -0.8823 30 1 -0.3633 -1.0275 -0.0151 31 1 3.1517 1.4179 -0.0152 32 1 1.6943 1.9584 -0.8822 33 1 1.7189 1.9493 0.8975 34 1 5.0045 -0.6605 1.6236 35 1 5.6575 -1.8853 -0.4425 36 1 5.0738 -3.4027 0.2830 37 1 7.3287 -1.6307 1.3321 38 1 7.4980 -3.2503 0.6103 39 1 9.9751 -6.3029 2.1472 40 1 8.6020 -6.6515 3.2252 41 1 11.2115 -3.5091 4.1115 42 1 11.4724 -4.5003 2.6557 43 1 9.1126 -2.6303 3.1608 44 1 10.4629 -2.3367 2.0383 45 1 5.4997 -3.2166 4.3002 46 1 6.0258 -1.6079 3.7410 47 1 3.6287 -1.8444 3.3256 48 1 3.8995 -3.3790 2.4640 49 1 0.2981 -0.4783 -2.4130 50 1 1.3050 -1.8552 -2.9211 51 1 0.2982 -1.9807 -1.4587 52 1 3.8126 0.4643 -1.4639 53 1 3.3418 -0.4382 -2.9242 54 1 2.4019 0.9854 -2.4161 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) 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 REAL300008430919.mol2 55 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 20:54:05 Heat of formation + Delta-G solvation = -48.173917 kcal Electronic energy + Delta-G solvation = -38353.901438 eV Core-core repulsion = 33449.242900 eV Total energy + Delta-G solvation = -4904.658538 eV No. of doubly occupied orbitals = 71 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.230 amu Computer time = 13.31 seconds Orbital eigenvalues (eV) -43.39216 -40.97021 -39.70136 -39.12258 -38.94757 -37.81127 -35.24742 -34.23763 -33.76407 -33.22432 -32.63297 -31.58279 -29.97148 -29.55121 -29.34891 -27.18073 -26.49205 -26.00394 -24.95204 -23.88514 -22.99425 -22.50384 -21.74382 -20.55935 -19.21756 -19.10515 -18.63179 -18.56506 -17.78617 -17.56991 -17.34674 -16.71500 -16.61403 -16.28422 -16.22762 -16.08799 -15.64876 -15.55489 -15.50831 -15.35618 -15.15715 -14.82518 -14.59551 -14.42041 -14.25926 -14.11728 -13.98387 -13.83415 -13.68625 -13.46616 -13.26704 -13.23294 -13.03043 -12.94466 -12.74580 -12.52436 -12.40183 -12.31704 -12.29418 -12.19200 -11.99062 -11.83580 -11.76883 -10.83804 -10.63182 -10.50785 -10.40396 -9.95544 -9.82218 -9.53290 -9.13875 -5.49035 -2.04444 0.73260 0.88645 1.34775 2.21155 2.28239 2.57860 2.67196 2.72875 2.75951 3.07960 3.14476 3.17983 3.22606 3.36222 3.43248 3.66736 3.81712 3.82784 3.87967 3.99865 4.03179 4.06437 4.09824 4.18445 4.21227 4.25326 4.29278 4.31252 4.33862 4.39518 4.46321 4.55781 4.56340 4.57752 4.63491 4.64947 4.68524 4.71656 4.72465 4.77665 4.78895 4.80324 4.98941 4.99772 5.00594 5.10174 5.16933 5.40159 5.50291 5.60864 5.71273 6.13879 6.40567 6.69973 7.74962 7.96126 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C 0.139 3.861 3 C -0.141 4.141 4 O -0.639 6.639 5 C 0.369 3.631 6 C -0.178 4.178 7 C 0.118 3.882 8 N -0.608 5.608 9 C 0.513 3.487 10 O -0.534 6.534 11 C 0.028 3.972 12 C 0.496 3.504 13 O -0.710 6.710 14 O -0.683 6.683 15 C 0.010 3.990 16 N -0.479 5.479 17 H 0.432 0.568 18 H 0.460 0.540 19 C -0.033 4.033 20 C -0.005 4.005 21 O -0.342 6.342 22 C 0.134 3.866 23 C -0.185 4.185 24 O -0.643 6.643 25 C 0.138 3.862 26 C -0.149 4.149 27 C -0.143 4.143 28 H 0.059 0.941 29 H 0.075 0.925 30 H 0.036 0.964 31 H 0.067 0.933 32 H 0.072 0.928 33 H 0.061 0.939 34 H 0.210 0.790 35 H 0.125 0.875 36 H 0.055 0.945 37 H 0.157 0.843 38 H 0.128 0.872 39 H 0.155 0.845 40 H 0.139 0.861 41 H 0.194 0.806 42 H 0.149 0.851 43 H 0.087 0.913 44 H 0.162 0.838 45 H 0.129 0.871 46 H 0.159 0.841 47 H 0.140 0.860 48 H 0.067 0.933 49 H 0.079 0.921 50 H 0.050 0.950 51 H 0.036 0.964 52 H 0.067 0.933 53 H 0.051 0.949 54 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.187 9.867 19.430 32.556 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 -0.205 4.205 2 C 0.082 3.918 3 C -0.198 4.198 4 O -0.580 6.580 5 C 0.349 3.651 6 C -0.216 4.216 7 C -0.004 4.004 8 N -0.340 5.340 9 C 0.301 3.699 10 O -0.412 6.412 11 C -0.019 4.019 12 C 0.329 3.671 13 O -0.627 6.627 14 O -0.597 6.597 15 C -0.115 4.115 16 N 0.023 4.977 17 H 0.267 0.733 18 H 0.299 0.701 19 C -0.155 4.155 20 C -0.081 4.081 21 O -0.260 6.260 22 C 0.013 3.987 23 C -0.223 4.223 24 O -0.583 6.583 25 C 0.081 3.919 26 C -0.206 4.206 27 C -0.200 4.200 28 H 0.077 0.923 29 H 0.094 0.906 30 H 0.055 0.945 31 H 0.086 0.914 32 H 0.091 0.909 33 H 0.080 0.920 34 H 0.227 0.773 35 H 0.143 0.857 36 H 0.073 0.927 37 H 0.175 0.825 38 H 0.145 0.855 39 H 0.173 0.827 40 H 0.157 0.843 41 H 0.211 0.789 42 H 0.167 0.833 43 H 0.105 0.895 44 H 0.179 0.821 45 H 0.147 0.853 46 H 0.177 0.823 47 H 0.158 0.842 48 H 0.086 0.914 49 H 0.097 0.903 50 H 0.069 0.931 51 H 0.056 0.944 52 H 0.086 0.914 53 H 0.069 0.931 54 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 24.272 9.056 19.562 32.462 hybrid contribution -1.970 -0.839 -0.731 2.262 sum 22.302 8.217 18.831 30.324 Atomic orbital electron populations 1.22435 0.95396 1.00882 1.01825 1.23110 0.91296 0.89729 0.87656 1.22427 1.01967 0.93352 1.02098 1.94872 1.76355 1.59760 1.27050 1.32611 0.46093 1.04265 0.82136 1.23163 0.93510 1.02135 1.02821 1.22791 0.91237 1.04149 0.82261 1.48543 1.41411 1.26254 1.17779 1.20992 0.83955 0.79081 0.85905 1.90706 1.67350 1.57223 1.25906 1.23193 0.90883 0.90339 0.97450 1.18101 0.80216 0.82376 0.86379 1.90871 1.47119 1.36263 1.88455 1.90801 1.69778 1.73756 1.25334 1.23515 1.00643 0.95862 0.91525 1.43700 1.19158 1.18320 1.16487 0.73323 0.70129 1.24594 0.95200 0.90645 1.05096 1.23888 0.96760 0.95242 0.92178 1.88597 1.60928 1.44082 1.32411 1.22283 0.81519 1.03068 0.91788 1.23215 1.01958 1.02709 0.94392 1.94898 1.69898 1.43226 1.50327 1.23060 0.91993 0.90911 0.85902 1.22459 0.98740 1.01010 0.98425 1.22461 0.99713 0.99451 0.98397 0.92259 0.90626 0.94516 0.91432 0.90881 0.92036 0.77313 0.85676 0.92663 0.82541 0.85490 0.82726 0.84345 0.78893 0.83272 0.89474 0.82094 0.85302 0.82332 0.84164 0.91423 0.90254 0.93089 0.94448 0.91367 0.93056 0.90443 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 121. 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 -0.15 -2.38 7.78 71.98 0.56 -1.82 16 2 C 0.14 2.47 1.57 -10.38 -0.02 2.45 16 3 C -0.14 -1.23 7.79 71.98 0.56 -0.67 16 4 O -0.64 -14.97 14.24 -125.77 -1.79 -16.76 16 5 C 0.37 -0.57 6.43 30.62 0.20 -0.38 16 6 C -0.18 -0.41 5.38 30.68 0.16 -0.25 16 7 C 0.12 -0.72 5.31 86.36 0.46 -0.26 16 8 N -0.61 4.73 2.78 -819.70 -2.28 2.46 16 9 C 0.51 -2.10 4.69 87.66 0.41 -1.68 16 10 O -0.53 1.81 14.23 -3.03 -0.04 1.77 16 11 C 0.03 -0.06 0.60 -12.26 -0.01 -0.06 16 12 C 0.50 10.96 6.03 71.24 0.43 11.39 16 13 O -0.71 -23.79 17.74 19.06 0.34 -23.46 16 14 O -0.68 -21.45 16.36 25.14 0.41 -21.04 16 15 C 0.01 -0.16 4.79 86.32 0.41 0.25 16 16 N -0.48 17.06 2.16 -513.46 -1.11 15.95 16 17 H 0.43 -15.36 6.79 -89.69 -0.61 -15.97 16 18 H 0.46 -20.94 8.80 -89.69 -0.79 -21.73 16 19 C -0.03 1.25 6.48 86.32 0.56 1.81 16 20 C 0.00 0.13 6.53 72.01 0.47 0.60 16 21 O -0.34 3.13 7.13 -130.05 -0.93 2.20 16 22 C 0.13 -1.82 6.41 86.22 0.55 -1.27 16 23 C -0.19 0.77 6.06 30.53 0.19 0.96 16 24 O -0.64 -17.75 13.64 -125.77 -1.72 -19.46 16 25 C 0.14 2.73 1.56 -10.38 -0.02 2.71 16 26 C -0.15 -2.79 7.78 71.98 0.56 -2.23 16 27 C -0.14 -1.65 7.77 71.98 0.56 -1.09 16 28 H 0.06 0.88 8.14 -2.39 -0.02 0.86 16 29 H 0.07 0.80 7.00 -2.39 -0.02 0.78 16 30 H 0.04 0.75 6.60 -2.39 -0.02 0.74 16 31 H 0.07 0.40 6.62 -2.39 -0.02 0.39 16 32 H 0.07 0.37 7.01 -2.39 -0.02 0.35 16 33 H 0.06 0.49 8.14 -2.38 -0.02 0.47 16 34 H 0.21 -3.24 8.14 -2.39 -0.02 -3.26 16 35 H 0.13 0.30 8.14 -2.39 -0.02 0.28 16 36 H 0.05 0.87 8.14 -2.39 -0.02 0.85 16 37 H 0.16 -3.00 8.14 -2.39 -0.02 -3.02 16 38 H 0.13 0.41 3.50 -2.39 -0.01 0.40 16 39 H 0.15 -2.77 8.14 -2.38 -0.02 -2.79 16 40 H 0.14 -1.67 7.82 -2.39 -0.02 -1.69 16 41 H 0.19 -9.02 8.14 -2.38 -0.02 -9.04 16 42 H 0.15 -5.58 8.14 -2.39 -0.02 -5.60 16 43 H 0.09 -2.60 7.10 -2.39 -0.02 -2.62 16 44 H 0.16 -4.82 8.14 -2.39 -0.02 -4.84 16 45 H 0.13 -1.58 7.00 -2.39 -0.02 -1.60 16 46 H 0.16 -4.01 8.14 -2.39 -0.02 -4.03 16 47 H 0.14 -0.83 8.14 -2.39 -0.02 -0.85 16 48 H 0.07 0.40 8.14 -2.39 -0.02 0.38 16 49 H 0.08 0.97 6.90 -2.39 -0.02 0.96 16 50 H 0.05 0.98 8.14 -2.39 -0.02 0.96 16 51 H 0.04 0.85 6.72 -2.39 -0.02 0.83 16 52 H 0.07 0.57 6.73 -2.39 -0.02 0.55 16 53 H 0.05 0.67 8.14 -2.39 -0.02 0.65 16 54 H 0.08 0.51 6.91 -2.39 -0.02 0.50 16 Total: 0.00 -112.02 398.87 -2.95 -114.97 By element: Atomic # 1 Polarization: -65.21 SS G_CDS: -1.88 Total: -67.09 kcal Atomic # 6 Polarization: 4.42 SS G_CDS: 6.04 Total: 10.46 kcal Atomic # 7 Polarization: 21.79 SS G_CDS: -3.38 Total: 18.41 kcal Atomic # 8 Polarization: -73.02 SS G_CDS: -3.73 Total: -76.75 kcal Total: -112.02 -2.95 -114.97 kcal The number of atoms in the molecule is 54 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. REAL300008430919.mol2 55 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 66.797 kcal (2) G-P(sol) polarization free energy of solvation -112.022 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -45.225 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.949 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.971 kcal (6) G-S(sol) free energy of system = (1) + (5) -48.174 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.31 seconds