Wall clock time and date at job start Mon Jan 13 2020 21:01:38 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 C 2 2 C 1.52998 * 1 3 3 C 1.53000 * 110.35011 * 2 1 4 4 O 1.44323 * 110.39038 * 122.29514 * 2 1 3 5 Xx 1.43469 * 104.65851 * 142.48263 * 4 2 1 6 5 C 1.57002 * 127.55307 * 140.38918 * 5 4 2 7 6 C 1.53045 * 109.49787 * 179.97438 * 6 5 4 8 7 C 1.53046 * 109.53539 * 181.31936 * 7 6 5 9 8 C 1.53188 * 109.31400 * 298.63311 * 8 7 6 10 9 N 1.46933 * 108.77405 * 54.63578 * 9 8 7 11 10 C 1.34773 * 120.62557 * 126.36798 * 10 9 8 12 11 O 1.21556 * 119.99584 * 175.80293 * 11 10 9 13 12 C 1.47860 * 120.00501 * 355.80505 * 11 10 9 14 13 C 1.39579 * 120.11039 * 225.46742 * 13 11 10 15 14 C 1.38027 * 120.00052 * 179.71351 * 14 13 11 16 15 C 1.38194 * 120.22726 * 0.55884 * 15 14 13 17 16 C 1.39024 * 120.22256 * 359.71845 * 16 15 14 18 17 N 1.39835 * 120.00300 * 179.97438 * 17 16 15 19 18 C 1.38296 * 120.00194 * 29.39182 * 18 17 16 20 19 N 1.33235 * 126.72088 * 357.59670 * 19 18 17 21 20 N 1.28919 * 107.49923 * 179.89677 * 20 19 18 22 21 N 1.28709 * 109.22081 * 0.37797 * 21 20 19 23 22 N 1.28912 * 109.22144 * 359.76397 * 22 21 20 24 23 C 1.38621 * 119.98973 * 0.02562 * 17 16 15 25 24 C 1.46920 * 118.74017 * 306.39378 * 10 9 8 26 25 O 1.43469 * 104.89124 * 320.65279 * 5 4 2 27 26 C 1.43951 * 104.84710 * 39.29819 * 26 5 4 28 27 C 1.53002 * 110.53315 * 217.70744 * 27 26 5 29 28 C 1.52996 * 110.31869 * 95.38660 * 27 26 5 30 29 H 1.09000 * 109.47433 * 299.15561 * 1 2 3 31 30 H 1.08997 * 109.46773 * 59.15920 * 1 2 3 32 31 H 1.09003 * 109.47042 * 179.15509 * 1 2 3 33 32 H 1.09002 * 109.47585 * 180.84189 * 3 2 1 34 33 H 1.09004 * 109.46979 * 300.84420 * 3 2 1 35 34 H 1.09004 * 109.47290 * 60.84517 * 3 2 1 36 35 H 1.09008 * 109.49615 * 59.93567 * 6 5 4 37 36 H 1.08991 * 109.45790 * 61.30054 * 7 6 5 38 37 H 1.09000 * 109.45912 * 301.33869 * 7 6 5 39 38 H 1.08997 * 109.49067 * 178.68427 * 8 7 6 40 39 H 1.08996 * 109.52416 * 58.60575 * 8 7 6 41 40 H 1.09002 * 109.58874 * 174.42546 * 9 8 7 42 41 H 1.09000 * 109.58582 * 294.85563 * 9 8 7 43 42 H 1.08000 * 119.99754 * 359.97438 * 14 13 11 44 43 H 1.08006 * 119.88259 * 180.29735 * 15 14 13 45 44 H 1.08002 * 119.89341 * 179.69341 * 16 15 14 46 45 H 0.97000 * 119.99804 * 209.39163 * 18 17 16 47 46 H 1.08001 * 120.11223 * 179.97438 * 24 17 16 48 47 H 1.09004 * 109.58955 * 293.81754 * 25 10 9 49 48 H 1.09002 * 109.58833 * 173.39804 * 25 10 9 50 49 H 1.08993 * 109.47763 * 175.40591 * 28 27 26 51 50 H 1.09002 * 109.46370 * 295.40530 * 28 27 26 52 51 H 1.08995 * 109.46764 * 55.39752 * 28 27 26 53 52 H 1.08999 * 109.47260 * 304.72435 * 29 27 26 54 53 H 1.09001 * 109.47268 * 64.72345 * 29 27 26 55 54 H 1.09002 * 109.47327 * 184.72202 * 29 27 26 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 1.4345 0.0000 4 8 2.0328 -0.7228 1.1435 5 6 4.5597 -1.6288 1.3944 6 6 5.5073 -2.4246 0.4938 7 6 6.8300 -2.6626 1.2261 8 6 7.4833 -1.3139 1.5434 9 7 6.5229 -0.4863 2.2860 10 6 6.8605 0.0621 3.4699 11 8 6.0853 0.8065 4.0380 12 6 8.1736 -0.2416 4.0779 13 6 8.2605 -0.5602 5.4340 14 6 9.4868 -0.8491 5.9979 15 6 10.6330 -0.8131 5.2267 16 6 10.5580 -0.4913 3.8763 17 7 11.7208 -0.4557 3.1004 18 6 12.7914 -1.2702 3.4212 19 7 12.8772 -2.1014 4.4589 20 7 14.0297 -2.6760 4.4011 21 7 14.6722 -2.2349 3.3768 22 7 13.9415 -1.3729 2.7564 23 6 9.3305 -0.2047 3.2994 24 6 5.1874 -0.2684 1.7137 25 8 2.8275 -1.8611 -0.6586 26 6 2.0675 -0.7752 -1.2202 27 6 0.9089 -1.3109 -2.0638 28 6 2.9710 0.1235 -2.0669 29 1 -0.3634 0.5006 0.8974 30 1 -0.3633 0.5268 -0.8823 31 1 -0.3633 -1.0276 -0.0152 32 1 3.1518 1.4179 -0.0151 33 1 1.6944 1.9584 -0.8824 34 1 1.7190 1.9493 0.8975 35 1 4.3908 -2.1788 2.3203 36 1 5.6950 -1.8634 -0.4216 37 1 5.0523 -3.3833 0.2450 38 1 7.4956 -3.2494 0.5931 39 1 6.6406 -3.2025 2.1539 40 1 8.3744 -1.4734 2.1506 41 1 7.7562 -0.8126 0.6148 42 1 7.3677 -0.5847 6.0412 43 1 9.5512 -1.1000 7.0464 44 1 11.5903 -1.0353 5.6746 45 1 11.7764 0.1403 2.3371 46 1 9.2700 0.0459 2.2506 47 1 5.2730 0.3182 0.7989 48 1 4.5636 0.2621 2.4331 49 1 0.2982 -0.4784 -2.4130 50 1 1.3052 -1.8554 -2.9209 51 1 0.2983 -1.9808 -1.4586 52 1 3.8127 0.4641 -1.4638 53 1 3.3420 -0.4384 -2.9240 54 1 2.4020 0.9852 -2.4160 There are 75 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 75 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 REAL300019974263.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 21:01:38 Heat of formation + Delta-G solvation = 131.973442 kcal Electronic energy + Delta-G solvation = -38790.339090 eV Core-core repulsion = 33804.822677 eV Total energy + Delta-G solvation = -4985.516412 eV No. of doubly occupied orbitals = 75 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 386.220 amu Computer time = 12.00 seconds Orbital eigenvalues (eV) -43.25895 -41.98057 -40.08817 -39.15648 -38.76747 -36.59340 -34.45081 -33.81745 -33.07320 -32.86284 -31.70809 -31.60913 -31.28441 -29.95238 -29.58318 -29.36318 -27.24663 -26.47023 -24.70323 -24.41073 -23.74196 -23.00845 -22.80648 -22.51256 -21.66269 -20.44068 -18.77257 -18.58328 -18.13411 -17.73270 -17.28233 -16.80620 -16.65709 -16.61019 -16.45878 -16.25051 -15.95450 -15.58428 -15.38580 -15.32465 -14.92635 -14.83592 -14.51688 -14.31430 -14.26757 -14.25599 -14.05975 -13.80792 -13.47760 -13.41989 -13.24026 -13.02028 -12.91609 -12.74600 -12.67995 -12.49881 -12.43528 -12.29313 -12.27907 -12.19719 -12.12877 -12.11855 -11.84656 -11.76779 -11.38203 -11.28209 -10.72259 -10.61617 -10.26459 -9.99451 -9.91846 -9.85983 -9.59237 -9.17554 -8.35458 -5.51707 -2.23510 -0.06553 0.39578 1.36519 1.48480 2.12103 2.13223 2.28800 2.71095 2.83074 2.89469 3.18833 3.24575 3.57289 3.61279 3.80437 3.88737 3.99288 4.04451 4.07151 4.11346 4.16325 4.24498 4.27939 4.32375 4.34073 4.35522 4.44237 4.46225 4.53968 4.58230 4.60455 4.66077 4.66328 4.74304 4.75600 4.79289 4.81633 4.82732 4.90596 5.02343 5.02599 5.03268 5.04444 5.12012 5.16576 5.19616 5.23035 5.40306 5.43290 5.51211 5.60815 5.64955 5.82878 5.87420 6.06860 6.18207 6.53453 6.62450 6.70954 6.79558 9.03326 Molecular weight = 386.22amu Principal moments of inertia in cm(-1) A = 0.015929 B = 0.001887 C = 0.001780 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1757.323682 B =14834.480165 C =15722.920120 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.140 3.860 3 C -0.147 4.147 4 O -0.632 6.632 5 C 0.346 3.654 6 C -0.155 4.155 7 C -0.103 4.103 8 C 0.061 3.939 9 N -0.586 5.586 10 C 0.581 3.419 11 O -0.548 6.548 12 C -0.107 4.107 13 C -0.101 4.101 14 C -0.088 4.088 15 C -0.138 4.138 16 C 0.182 3.818 17 N -0.625 5.625 18 C 0.305 3.695 19 N -0.414 5.414 20 N -0.207 5.207 21 N -0.205 5.205 22 N -0.431 5.431 23 C -0.128 4.128 24 C 0.073 3.927 25 O -0.609 6.609 26 C 0.138 3.862 27 C -0.145 4.145 28 C -0.146 4.146 29 H 0.055 0.945 30 H 0.081 0.919 31 H 0.046 0.954 32 H 0.060 0.940 33 H 0.079 0.921 34 H 0.054 0.946 35 H 0.158 0.842 36 H 0.115 0.885 37 H 0.114 0.886 38 H 0.144 0.856 39 H 0.092 0.908 40 H 0.122 0.878 41 H 0.116 0.884 42 H 0.141 0.859 43 H 0.147 0.853 44 H 0.118 0.882 45 H 0.424 0.576 46 H 0.162 0.838 47 H 0.117 0.883 48 H 0.109 0.891 49 H 0.079 0.921 50 H 0.061 0.939 51 H 0.043 0.957 52 H 0.059 0.941 53 H 0.062 0.938 54 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -22.038 4.877 -9.676 24.557 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 -0.202 4.202 2 C 0.083 3.917 3 C -0.204 4.204 4 O -0.572 6.572 5 C 0.322 3.678 6 C -0.192 4.192 7 C -0.141 4.141 8 C -0.059 4.059 9 N -0.321 5.321 10 C 0.372 3.628 11 O -0.425 6.425 12 C -0.111 4.111 13 C -0.122 4.122 14 C -0.107 4.107 15 C -0.161 4.161 16 C 0.082 3.918 17 N -0.259 5.259 18 C -0.065 4.065 19 N -0.282 5.282 20 N -0.200 5.200 21 N -0.198 5.198 22 N -0.299 5.299 23 C -0.150 4.150 24 C -0.048 4.048 25 O -0.548 6.548 26 C 0.081 3.919 27 C -0.202 4.202 28 C -0.203 4.203 29 H 0.074 0.926 30 H 0.100 0.900 31 H 0.065 0.935 32 H 0.079 0.921 33 H 0.098 0.902 34 H 0.073 0.927 35 H 0.176 0.824 36 H 0.133 0.867 37 H 0.132 0.868 38 H 0.161 0.839 39 H 0.111 0.889 40 H 0.140 0.860 41 H 0.134 0.866 42 H 0.159 0.841 43 H 0.164 0.836 44 H 0.136 0.864 45 H 0.263 0.737 46 H 0.179 0.821 47 H 0.135 0.865 48 H 0.127 0.873 49 H 0.097 0.903 50 H 0.080 0.920 51 H 0.063 0.937 52 H 0.078 0.922 53 H 0.081 0.919 54 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -21.149 4.146 -8.653 23.223 hybrid contribution -1.098 0.761 -0.640 1.481 sum -22.247 4.907 -9.292 24.604 Atomic orbital electron populations 1.22424 0.94277 1.01560 1.01985 1.23221 0.91724 0.89308 0.87477 1.22491 1.01697 0.94139 1.02109 1.94943 1.74839 1.60590 1.26805 1.33035 0.50520 0.97217 0.87034 1.22857 0.91678 1.03456 1.01162 1.22438 0.90596 0.97961 1.03102 1.23024 0.92601 0.90957 0.99300 1.48243 1.10446 1.52407 1.20993 1.18493 0.86365 0.78788 0.79188 1.90842 1.53038 1.36401 1.62249 1.19247 0.91234 1.05788 0.94816 1.21113 0.98364 0.99552 0.93125 1.21074 0.90716 0.98164 1.00738 1.21614 1.00408 1.01007 0.93034 1.17697 0.85362 0.98522 0.90192 1.40079 1.09721 1.42836 1.33279 1.23024 0.91083 0.98125 0.94318 1.75023 1.15838 1.14474 1.22849 1.77861 1.00792 1.23969 1.17396 1.77854 1.25799 1.10687 1.05429 1.75018 1.03403 1.21445 1.30018 1.20945 0.88411 1.05141 1.00535 1.22113 0.84047 0.95317 1.03349 1.94861 1.70450 1.42239 1.47279 1.23189 0.92520 0.90725 0.85503 1.22423 0.98136 1.01238 0.98395 1.22479 0.99542 0.99704 0.98582 0.92635 0.90045 0.93470 0.92142 0.90200 0.92687 0.82446 0.86668 0.86788 0.83873 0.88924 0.86034 0.86589 0.84145 0.83561 0.86417 0.73706 0.82068 0.86474 0.87253 0.90263 0.92031 0.93748 0.92220 0.91889 0.90530 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -3.37 7.78 71.98 0.56 -2.81 16 2 C 0.14 3.68 1.57 -10.38 -0.02 3.67 16 3 C -0.15 -2.96 7.79 71.98 0.56 -2.40 16 4 O -0.63 -21.60 14.24 -125.78 -1.79 -23.39 16 5 C 0.35 4.36 6.62 30.67 0.20 4.57 16 6 C -0.15 -1.02 5.19 30.62 0.16 -0.87 16 7 C -0.10 -0.34 6.08 30.67 0.19 -0.15 16 8 C 0.06 0.40 5.21 86.36 0.45 0.85 16 9 N -0.59 -6.97 2.97 -822.29 -2.44 -9.41 16 10 C 0.58 11.28 7.29 86.79 0.63 11.91 16 11 O -0.55 -14.75 16.42 -3.89 -0.06 -14.81 16 12 C -0.11 -2.21 5.19 -20.10 -0.10 -2.31 16 13 C -0.10 -2.23 9.69 22.54 0.22 -2.01 16 14 C -0.09 -2.23 10.02 22.21 0.22 -2.01 16 15 C -0.14 -4.53 8.86 22.45 0.20 -4.33 16 16 C 0.18 5.45 6.43 38.14 0.25 5.70 16 17 N -0.62 -22.12 5.49 -189.95 -1.04 -23.16 16 18 C 0.31 14.89 8.82 260.87 2.30 17.19 16 19 N -0.41 -21.99 9.53 -59.00 -0.56 -22.55 16 20 N -0.21 -12.07 13.45 37.02 0.50 -11.57 16 21 N -0.21 -12.03 13.45 37.02 0.50 -11.53 16 22 N -0.43 -23.48 12.48 -59.00 -0.74 -24.22 16 23 C -0.13 -2.65 7.22 22.66 0.16 -2.49 16 24 C 0.07 0.92 6.42 86.36 0.55 1.48 16 25 O -0.61 -18.83 13.65 -125.78 -1.72 -20.55 16 26 C 0.14 3.45 1.56 -10.38 -0.02 3.44 16 27 C -0.14 -3.15 7.78 71.98 0.56 -2.59 16 28 C -0.15 -2.61 7.77 71.98 0.56 -2.05 16 29 H 0.05 1.30 8.14 -2.39 -0.02 1.28 16 30 H 0.08 1.37 7.00 -2.39 -0.02 1.35 16 31 H 0.05 1.22 6.61 -2.39 -0.02 1.20 16 32 H 0.06 1.14 6.62 -2.39 -0.02 1.12 16 33 H 0.08 1.18 7.01 -2.38 -0.02 1.16 16 34 H 0.05 1.17 8.14 -2.39 -0.02 1.15 16 35 H 0.16 1.46 8.14 -2.38 -0.02 1.44 16 36 H 0.12 0.72 8.14 -2.39 -0.02 0.70 16 37 H 0.11 0.91 8.14 -2.39 -0.02 0.89 16 38 H 0.14 0.02 8.14 -2.39 -0.02 0.00 16 39 H 0.09 0.30 8.14 -2.39 -0.02 0.28 16 40 H 0.12 1.19 4.21 -2.39 -0.01 1.18 16 41 H 0.12 0.27 8.14 -2.39 -0.02 0.25 16 42 H 0.14 2.70 8.06 -2.91 -0.02 2.67 16 43 H 0.15 3.09 8.06 -2.91 -0.02 3.07 16 44 H 0.12 4.82 5.86 -2.91 -0.02 4.80 16 45 H 0.42 12.37 8.92 -92.71 -0.83 11.54 16 46 H 0.16 2.26 6.57 -2.91 -0.02 2.24 16 47 H 0.12 1.20 8.14 -2.38 -0.02 1.18 16 48 H 0.11 2.00 7.03 -2.39 -0.02 1.98 16 49 H 0.08 1.28 6.90 -2.39 -0.02 1.26 16 50 H 0.06 1.27 8.14 -2.39 -0.02 1.25 16 51 H 0.04 1.11 6.72 -2.39 -0.02 1.09 16 52 H 0.06 1.01 6.73 -2.39 -0.02 0.99 16 53 H 0.06 1.08 8.14 -2.39 -0.02 1.06 16 54 H 0.08 1.04 6.91 -2.39 -0.02 1.03 16 Total: -1.00 -89.23 421.73 -1.00 -90.23 By element: Atomic # 1 Polarization: 47.46 SS G_CDS: -1.28 Total: 46.18 kcal Atomic # 6 Polarization: 17.13 SS G_CDS: 7.64 Total: 24.77 kcal Atomic # 7 Polarization: -98.65 SS G_CDS: -3.79 Total: -102.44 kcal Atomic # 8 Polarization: -55.18 SS G_CDS: -3.57 Total: -58.75 kcal Total: -89.23 -1.00 -90.23 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. REAL300019974263.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 222.206 kcal (2) G-P(sol) polarization free energy of solvation -89.230 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 132.976 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.003 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.233 kcal (6) G-S(sol) free energy of system = (1) + (5) 131.973 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.00 seconds