Wall clock time and date at job start Mon Jan 13 2020 22:30:05 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= -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 O 2 2 C 1.21925 * 1 3 3 O 1.21924 * 120.00320 * 2 1 4 4 C 1.50701 * 119.99502 * 180.02562 * 2 1 3 5 5 C 1.50701 * 109.47112 * 86.12686 * 4 2 1 6 6 O 1.21286 * 119.99601 * 278.21888 * 5 4 2 7 7 N 1.34771 * 120.00305 * 98.22078 * 5 4 2 8 8 C 1.46892 * 120.47189 * 354.90809 * 7 5 4 9 9 C 1.53324 * 108.76728 * 124.54195 * 8 7 5 10 10 C 1.52759 * 109.10058 * 52.53368 * 9 8 7 11 11 C 1.53413 * 113.48000 * 73.23804 * 10 9 8 12 12 C 1.53838 * 86.97531 * 89.37238 * 11 10 9 13 13 C 1.52995 * 113.60741 * 139.72040 * 12 11 10 14 Xx 1.56997 * 109.47573 * 175.00338 * 13 12 11 15 14 O 1.42000 * 120.00226 * 240.00316 * 14 13 12 16 15 O 1.42005 * 119.99954 * 59.99911 * 14 13 12 17 16 C 1.53391 * 113.52670 * 171.07181 * 10 9 8 18 17 C 1.52762 * 113.00744 * 302.22020 * 10 9 8 19 18 C 1.46877 * 120.47545 * 174.93092 * 7 5 4 20 19 C 1.53004 * 109.47201 * 326.12139 * 4 2 1 21 20 C 1.54261 * 110.03133 * 297.17076 * 20 4 2 22 21 C 1.54896 * 104.19318 * 217.10420 * 21 20 4 23 22 C 1.54889 * 102.74679 * 37.94466 * 22 21 20 24 23 C 1.53879 * 110.02909 * 180.02562 * 20 4 2 25 24 H 1.09002 * 109.46697 * 206.12632 * 4 2 1 26 25 H 1.08995 * 109.59085 * 4.75586 * 8 7 5 27 26 H 1.09002 * 109.70507 * 244.39416 * 8 7 5 28 27 H 1.09000 * 109.53287 * 292.65194 * 9 8 7 29 28 H 1.09000 * 109.53609 * 172.42325 * 9 8 7 30 29 H 1.09009 * 113.62906 * 334.85327 * 11 10 9 31 30 H 1.09000 * 113.63400 * 203.89868 * 11 10 9 32 31 H 1.08999 * 113.60754 * 270.51806 * 12 11 10 33 32 H 1.09002 * 109.47053 * 55.00378 * 13 12 11 34 33 H 1.09002 * 109.47529 * 295.00685 * 13 12 11 35 34 H 0.96703 * 114.00304 * 179.97438 * 15 14 13 36 35 H 0.96693 * 113.99674 * 0.02562 * 16 14 13 37 36 H 1.09001 * 113.62926 * 156.14499 * 17 10 9 38 37 H 1.09004 * 113.62928 * 25.20016 * 17 10 9 39 38 H 1.08993 * 109.53482 * 177.66703 * 18 10 9 40 39 H 1.08997 * 109.52900 * 297.89147 * 18 10 9 41 40 H 1.08994 * 109.58862 * 355.23986 * 19 7 5 42 41 H 1.08999 * 109.58896 * 115.52886 * 19 7 5 43 42 H 1.08993 * 110.01418 * 58.61265 * 20 4 2 44 43 H 1.08998 * 110.48990 * 335.78064 * 21 20 4 45 44 H 1.08994 * 110.48929 * 98.43078 * 21 20 4 46 45 H 1.08999 * 110.75450 * 279.62749 * 22 21 20 47 46 H 1.09002 * 110.91180 * 156.32785 * 22 21 20 48 47 H 1.08999 * 110.48567 * 203.37948 * 23 22 21 49 48 H 1.09000 * 110.48811 * 80.73536 * 23 22 21 50 49 H 1.08999 * 110.02961 * 238.56973 * 24 20 4 51 50 H 1.09000 * 110.03497 * 359.95213 * 24 20 4 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 1.9726 -1.3052 -0.0006 5 6 2.1406 -1.7876 -1.4184 6 8 1.2362 -2.3793 -1.9687 7 7 3.2958 -1.5615 -2.0747 8 6 4.3554 -0.7507 -1.4602 9 6 5.6508 -1.5705 -1.4330 10 6 5.9388 -2.0970 -2.8378 11 6 6.4274 -1.0138 -3.8082 12 6 7.8529 -1.3506 -3.3379 13 6 8.8844 -1.3613 -4.4678 14 8 11.3293 -0.6100 -4.0570 15 8 10.6004 -2.7693 -3.1322 16 6 7.3207 -2.7481 -2.9764 17 6 4.8033 -2.9503 -3.4001 18 6 3.5131 -2.1219 -3.4149 19 6 1.1904 -2.3460 0.8031 20 6 1.0722 -1.8978 2.2744 21 6 1.1976 -3.2129 3.0832 22 6 2.2651 -4.0035 2.2867 23 6 1.9492 -3.6846 0.8113 24 1 2.9534 -1.1587 0.4520 25 1 4.0691 -0.4859 -0.4424 26 1 4.5094 0.1566 -2.0443 27 1 5.5371 -2.4090 -0.7459 28 1 6.4756 -0.9381 -1.1047 29 1 6.1046 -0.0081 -3.5389 30 1 6.2454 -1.2517 -4.8563 31 1 8.1766 -0.7688 -2.4748 32 1 8.8575 -0.4067 -4.9934 33 1 8.6517 -2.1664 -5.1647 34 1 12.1768 -0.8370 -3.6504 35 1 9.8500 -3.3743 -3.0560 36 1 7.3856 -3.4654 -3.7945 37 1 7.7164 -3.1372 -2.0382 38 1 5.0489 -3.2605 -4.4156 39 1 4.6640 -3.8306 -2.7726 40 1 2.6720 -2.7605 -3.6847 41 1 3.6044 -1.3124 -4.1391 42 1 0.1984 -2.4814 0.3723 43 1 1.8809 -1.2136 2.5310 44 1 0.1042 -1.4303 2.4542 45 1 0.2492 -3.7500 3.0967 46 1 1.5417 -3.0140 4.0982 47 1 2.1675 -5.0726 2.4755 48 1 3.2664 -3.6593 2.5453 49 1 1.3251 -4.4702 0.3852 50 1 2.8743 -3.5931 0.2421 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850809.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 22:30:05 Heat of formation + Delta-G solvation = -122.011934 kcal Electronic energy + Delta-G solvation = -32078.789854 eV Core-core repulsion = 27724.230921 eV Total energy + Delta-G solvation = -4354.558933 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 4.25 seconds Orbital eigenvalues (eV) -42.13575 -41.10894 -39.37054 -38.53568 -37.12326 -34.96230 -33.41421 -32.83253 -32.57115 -32.26520 -31.82052 -29.65085 -28.81985 -27.22980 -26.91081 -24.63304 -24.44834 -22.23496 -21.62210 -20.94057 -20.84353 -19.68559 -18.99144 -18.13987 -17.35208 -17.06022 -16.68460 -16.38393 -16.07604 -15.82021 -15.58411 -15.46111 -15.39118 -15.34874 -15.20641 -14.86517 -14.65145 -14.44557 -14.28827 -14.13445 -13.99124 -13.44398 -13.30080 -13.07915 -12.99507 -12.42651 -12.27177 -12.24265 -12.19923 -12.05295 -11.94558 -11.93847 -11.60010 -11.47877 -11.32666 -11.28892 -11.14477 -11.07121 -10.85653 -10.69675 -10.41051 -10.31667 -9.85147 -9.73831 -9.50969 -6.55042 -1.81569 1.51870 1.99364 2.91581 2.96414 3.13678 3.23526 3.43775 3.57316 3.61670 3.64414 3.70548 3.74643 3.80515 3.92700 4.05185 4.11006 4.15024 4.23203 4.29821 4.39168 4.43942 4.46471 4.48769 4.59215 4.62097 4.66991 4.69631 4.72032 4.80941 4.82805 4.84639 4.87584 4.89756 4.99774 5.04057 5.07693 5.08008 5.12583 5.16199 5.22086 5.33738 5.35597 5.39424 5.44474 5.48313 5.67121 6.28184 6.44564 6.94049 7.15239 7.90255 8.25741 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.016385 B = 0.003367 C = 0.003192 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1708.438477 B = 8312.917589 C = 8768.920570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.494 3.506 3 O -0.725 6.725 4 C -0.156 4.156 5 C 0.534 3.466 6 O -0.582 6.582 7 N -0.607 5.607 8 C 0.101 3.899 9 C -0.106 4.106 10 C -0.078 4.078 11 C -0.086 4.086 12 C -0.172 4.172 13 C 0.357 3.643 14 O -0.723 6.723 15 O -0.773 6.773 16 C -0.120 4.120 17 C -0.101 4.101 18 C 0.101 3.899 19 C -0.061 4.061 20 C -0.116 4.116 21 C -0.113 4.113 22 C -0.111 4.111 23 C -0.108 4.108 24 H 0.101 0.899 25 H 0.067 0.933 26 H 0.075 0.925 27 H 0.069 0.931 28 H 0.096 0.904 29 H 0.093 0.907 30 H 0.139 0.861 31 H 0.125 0.875 32 H 0.172 0.828 33 H 0.191 0.809 34 H 0.333 0.667 35 H 0.312 0.688 36 H 0.129 0.871 37 H 0.076 0.924 38 H 0.120 0.880 39 H 0.061 0.939 40 H 0.066 0.934 41 H 0.081 0.919 42 H 0.038 0.962 43 H 0.053 0.947 44 H 0.036 0.964 45 H 0.070 0.930 46 H 0.087 0.913 47 H 0.089 0.911 48 H 0.077 0.923 49 H 0.059 0.941 50 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.667 -11.049 -8.386 18.784 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 -0.639 6.639 2 C 0.331 3.669 3 O -0.643 6.643 4 C -0.179 4.179 5 C 0.323 3.677 6 O -0.462 6.462 7 N -0.340 5.340 8 C -0.021 4.021 9 C -0.144 4.144 10 C -0.078 4.078 11 C -0.123 4.123 12 C -0.190 4.190 13 C 0.317 3.683 14 O -0.555 6.555 15 O -0.601 6.601 16 C -0.157 4.157 17 C -0.139 4.139 18 C -0.021 4.021 19 C -0.080 4.080 20 C -0.154 4.154 21 C -0.150 4.150 22 C -0.148 4.148 23 C -0.146 4.146 24 H 0.119 0.881 25 H 0.085 0.915 26 H 0.093 0.907 27 H 0.087 0.913 28 H 0.114 0.886 29 H 0.111 0.889 30 H 0.157 0.843 31 H 0.142 0.858 32 H 0.190 0.810 33 H 0.208 0.792 34 H 0.167 0.833 35 H 0.144 0.856 36 H 0.147 0.853 37 H 0.094 0.906 38 H 0.138 0.862 39 H 0.080 0.920 40 H 0.084 0.916 41 H 0.099 0.901 42 H 0.057 0.943 43 H 0.072 0.928 44 H 0.055 0.945 45 H 0.089 0.911 46 H 0.106 0.894 47 H 0.108 0.892 48 H 0.095 0.905 49 H 0.078 0.922 50 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges 11.894 -10.335 -9.084 18.188 hybrid contribution 0.008 0.122 0.823 0.832 sum 11.902 -10.213 -8.261 17.726 Atomic orbital electron populations 1.90607 1.19981 1.90937 1.62349 1.18503 0.85988 0.87106 0.75305 1.90583 1.74141 1.36106 1.63495 1.22465 1.01848 0.99481 0.94098 1.20319 0.81967 0.77588 0.87797 1.90559 1.41426 1.44616 1.69609 1.48106 1.15405 1.51926 1.18583 1.21925 0.87234 0.93864 0.99076 1.21730 0.95681 1.00091 0.96871 1.21390 0.95056 0.96852 0.94542 1.23363 0.85278 1.01164 1.02505 1.24008 0.91332 1.02530 1.01137 1.32995 0.36677 1.09062 0.89542 1.93271 1.31707 1.51166 1.79341 1.94123 1.35059 1.46426 1.84474 1.23359 0.92571 0.94789 1.04944 1.21827 0.91463 0.97008 1.03611 1.21834 0.99542 0.98350 0.82345 1.21344 0.97766 0.93905 0.95001 1.22320 1.00190 0.98756 0.94161 1.22482 0.99806 0.93912 0.98837 1.22329 0.99116 1.00897 0.92469 1.22135 0.98981 0.94823 0.98633 0.88115 0.91463 0.90662 0.91257 0.88607 0.88858 0.84298 0.85760 0.81043 0.79218 0.83293 0.85600 0.85322 0.90566 0.86193 0.91993 0.91553 0.90056 0.94285 0.92771 0.94472 0.91140 0.89412 0.89206 0.90474 0.92187 0.92325 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.72 -53.28 17.09 19.04 0.33 -52.96 16 2 C 0.49 32.27 6.46 71.24 0.46 32.73 16 3 O -0.73 -50.30 18.00 19.04 0.34 -49.96 16 4 C -0.16 -7.70 1.29 -12.28 -0.02 -7.71 16 5 C 0.53 24.39 5.51 87.66 0.48 24.87 16 6 O -0.58 -30.28 15.77 -3.05 -0.05 -30.33 16 7 N -0.61 -19.97 2.94 -818.61 -2.41 -22.38 16 8 C 0.10 2.77 6.15 86.41 0.53 3.31 16 9 C -0.11 -1.68 5.20 30.62 0.16 -1.52 16 10 C -0.08 -0.63 0.76 -52.07 -0.04 -0.67 16 11 C -0.09 -0.13 6.42 31.02 0.20 0.07 16 12 C -0.17 -0.44 3.81 -10.23 -0.04 -0.48 16 13 C 0.36 0.45 8.89 71.98 0.64 1.09 16 14 O -0.72 -23.93 17.78 -127.47 -2.27 -26.20 16 15 O -0.77 -24.31 17.73 -127.47 -2.26 -26.57 16 16 C -0.12 -0.42 5.54 31.01 0.17 -0.25 16 17 C -0.10 -1.13 5.25 30.63 0.16 -0.97 16 18 C 0.10 2.29 6.29 86.42 0.54 2.83 16 19 C -0.06 -2.75 1.86 -10.07 -0.02 -2.77 16 20 C -0.12 -4.78 5.73 31.67 0.18 -4.60 16 21 C -0.11 -3.24 6.91 31.89 0.22 -3.02 16 22 C -0.11 -2.82 6.83 31.65 0.22 -2.60 16 23 C -0.11 -3.62 6.00 31.30 0.19 -3.43 16 24 H 0.10 4.49 5.73 -2.39 -0.01 4.47 16 25 H 0.07 2.35 5.26 -2.39 -0.01 2.34 16 26 H 0.08 1.94 7.42 -2.39 -0.02 1.92 16 27 H 0.07 1.23 8.14 -2.39 -0.02 1.21 16 28 H 0.10 1.23 7.31 -2.39 -0.02 1.21 16 29 H 0.09 0.40 7.33 -2.38 -0.02 0.38 16 30 H 0.14 -0.82 8.03 -2.39 -0.02 -0.84 16 31 H 0.12 0.89 7.61 -2.39 -0.02 0.88 16 32 H 0.17 -0.77 8.14 -2.39 -0.02 -0.79 16 33 H 0.19 -1.76 7.84 -2.39 -0.02 -1.78 16 34 H 0.33 11.12 9.20 -74.06 -0.68 10.44 16 35 H 0.31 6.71 7.65 -74.06 -0.57 6.14 16 36 H 0.13 -0.31 7.85 -2.39 -0.02 -0.33 16 37 H 0.08 0.58 8.09 -2.39 -0.02 0.57 16 38 H 0.12 0.37 8.12 -2.39 -0.02 0.35 16 39 H 0.06 0.90 8.14 -2.39 -0.02 0.88 16 40 H 0.07 1.88 7.00 -2.39 -0.02 1.86 16 41 H 0.08 1.53 8.06 -2.39 -0.02 1.51 16 42 H 0.04 2.09 7.62 -2.39 -0.02 2.07 16 43 H 0.05 2.25 7.84 -2.39 -0.02 2.23 16 44 H 0.04 1.71 8.14 -2.39 -0.02 1.69 16 45 H 0.07 1.93 8.14 -2.39 -0.02 1.91 16 46 H 0.09 2.08 8.14 -2.39 -0.02 2.06 16 47 H 0.09 1.81 8.14 -2.39 -0.02 1.79 16 48 H 0.08 1.75 8.14 -2.39 -0.02 1.74 16 49 H 0.06 1.99 8.14 -2.39 -0.02 1.97 16 50 H 0.06 1.88 7.10 -2.39 -0.02 1.86 16 Total: -1.00 -119.80 386.51 -3.98 -123.78 By element: Atomic # 1 Polarization: 49.45 SS G_CDS: -1.71 Total: 47.74 kcal Atomic # 6 Polarization: 32.83 SS G_CDS: 4.04 Total: 36.88 kcal Atomic # 7 Polarization: -19.97 SS G_CDS: -2.41 Total: -22.38 kcal Atomic # 8 Polarization: -182.11 SS G_CDS: -3.91 Total: -186.02 kcal Total: -119.80 -3.98 -123.78 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. REAL300009850809.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 1.767 kcal (2) G-P(sol) polarization free energy of solvation -119.800 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -118.033 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.978 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.779 kcal (6) G-S(sol) free energy of system = (1) + (5) -122.012 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.25 seconds