Wall clock time and date at job start Mon Jan 13 2020 19:35:55 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 1.53000 * 1 3 3 C 1.52999 * 109.18355 * 2 1 4 4 C 1.52585 * 109.33024 * 240.43142 * 2 1 3 5 5 C 1.50457 * 111.18294 * 295.62088 * 4 2 1 6 6 C 1.38102 * 120.26451 * 156.96220 * 5 4 2 7 7 C 1.38254 * 120.15082 * 179.43961 * 6 5 4 8 8 C 1.38981 * 120.48547 * 0.59515 * 7 6 5 9 9 N 1.39853 * 120.09529 * 179.79473 * 8 7 6 10 10 C 1.34775 * 120.00192 * 214.80455 * 9 8 7 11 11 O 1.21536 * 120.00140 * 355.35869 * 10 9 8 12 12 C 1.48069 * 120.00161 * 175.36737 * 10 9 8 13 13 C 1.39399 * 119.57790 * 179.97438 * 12 10 9 14 14 C 1.38353 * 119.18841 * 180.02562 * 13 12 10 15 15 C 1.39834 * 118.37515 * 359.97438 * 14 13 12 16 16 C 1.47988 * 120.45472 * 180.02562 * 15 14 13 17 17 N 1.33408 * 126.75271 * 179.97438 * 16 15 14 18 18 N 1.28923 * 107.47899 * 179.97438 * 17 16 15 19 19 N 1.28694 * 109.27263 * 0.02562 * 18 17 16 20 20 N 1.28927 * 109.27066 * 0.02562 * 19 18 17 21 21 C 1.39821 * 119.09254 * 0.27665 * 15 14 13 22 22 N 1.31324 * 120.71791 * 359.42590 * 21 15 14 23 23 C 1.38894 * 119.81618 * 359.51584 * 8 7 6 24 24 C 1.38727 * 119.43295 * 0.21127 * 23 8 7 25 Xx 1.57618 * 121.00283 * 179.78083 * 24 23 8 26 25 O 1.42003 * 122.03178 * 351.51456 * 25 24 23 27 26 O 1.43322 * 109.32558 * 119.55981 * 2 1 3 28 27 H 1.08995 * 109.47205 * 300.44002 * 1 2 3 29 28 H 1.09007 * 109.47058 * 60.44029 * 1 2 3 30 29 H 1.08996 * 109.47134 * 180.44022 * 1 2 3 31 30 H 1.08998 * 109.47316 * 179.56315 * 3 2 1 32 31 H 1.09002 * 109.46829 * 299.55836 * 3 2 1 33 32 H 1.09000 * 109.47531 * 59.56081 * 3 2 1 34 33 H 1.09004 * 109.13463 * 56.05696 * 4 2 1 35 34 H 1.08994 * 109.14019 * 175.23411 * 4 2 1 36 35 H 1.07994 * 119.92516 * 359.71797 * 6 5 4 37 36 H 1.07998 * 119.75871 * 180.33008 * 7 6 5 38 37 H 0.97000 * 119.99570 * 34.79533 * 9 8 7 39 38 H 1.07991 * 120.40721 * 0.04010 * 13 12 10 40 39 H 1.07999 * 120.81050 * 179.97438 * 14 13 12 41 40 H 1.08000 * 119.63937 * 179.72586 * 21 15 14 42 41 H 1.07995 * 120.28158 * 180.19051 * 23 8 7 43 42 H 0.96700 * 114.00168 * 179.97438 * 26 25 24 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 2.0327 1.4450 0.0000 4 6 2.0351 -0.7105 -1.2523 5 6 1.6426 -2.1630 -1.2490 6 6 1.5645 -2.8656 -2.4353 7 6 1.2149 -4.2032 -2.4285 8 6 0.9270 -4.8506 -1.2328 9 7 0.5700 -6.2028 -1.2358 10 6 -0.3309 -6.6639 -0.3458 11 8 -0.7700 -5.9246 0.5131 12 6 -0.7857 -8.0714 -0.4142 13 6 -1.7174 -8.5392 0.5111 14 6 -2.1363 -9.8559 0.4401 15 6 -1.6041 -10.6693 -0.5651 16 6 -2.0203 -12.0845 -0.6837 17 7 -1.5964 -12.9680 -1.5889 18 7 -2.1964 -14.0841 -1.3512 19 7 -2.9772 -13.9393 -0.3385 20 7 -2.8939 -12.7273 0.0932 21 6 -0.6693 -10.1287 -1.4533 22 7 -0.3010 -8.8719 -1.3567 23 6 1.0004 -4.1524 -0.0344 24 6 1.3572 -2.8119 -0.0471 25 8 1.0024 -2.5075 2.5329 26 8 2.0043 -0.6672 1.1764 27 1 -0.3633 0.5206 0.8860 28 1 -0.3633 0.5070 -0.8940 29 1 -0.3633 -1.0276 0.0079 30 1 3.1227 1.4506 0.0078 31 1 1.6733 1.9547 -0.8939 32 1 1.6604 1.9593 0.8860 33 1 1.6107 -0.2277 -2.1327 34 1 3.1216 -0.6349 -1.2924 35 1 1.7814 -2.3703 -3.3701 36 1 1.1609 -4.7479 -3.3595 37 1 0.9708 -6.8087 -1.8785 38 1 -2.1077 -7.8819 1.2739 39 1 -2.8568 -10.2458 1.1439 40 1 -0.2492 -10.7503 -2.2302 41 1 0.7812 -4.6489 0.8994 42 1 1.1120 -1.9007 3.2779 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019841816.mol2 43 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 19:35:55 Heat of formation + Delta-G solvation = 156.298209 kcal Electronic energy + Delta-G solvation = -31068.993804 eV Core-core repulsion = 26477.541867 eV Total energy + Delta-G solvation = -4591.451938 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 352.142 amu Computer time = 7.65 seconds Orbital eigenvalues (eV) -43.44146 -42.33160 -41.16980 -40.07553 -38.33693 -36.25114 -34.57686 -33.36357 -32.94437 -32.82772 -32.45923 -32.08344 -31.54993 -30.68816 -28.34950 -27.78753 -26.09441 -24.94811 -24.27210 -23.37123 -22.75365 -22.29248 -21.72822 -20.41148 -19.60843 -18.47440 -17.83759 -17.39603 -17.13904 -16.90389 -16.63953 -16.52606 -16.27743 -15.97830 -15.51184 -15.47882 -15.35848 -15.01076 -14.73376 -14.69990 -14.57832 -14.38154 -14.29552 -13.78128 -13.59475 -13.43430 -13.23395 -12.92602 -12.80007 -12.72740 -12.62091 -12.42428 -11.84336 -11.59712 -11.58082 -11.52085 -11.01396 -10.91129 -10.87719 -10.81293 -10.79046 -10.68496 -10.59981 -9.77277 -9.62341 -9.45375 -6.54700 -2.73194 -0.86498 -0.46932 -0.31711 0.04920 1.18470 1.47984 1.96891 1.99326 2.15109 2.70781 2.80150 2.96342 3.17129 3.23083 3.36733 3.58055 3.63123 3.71382 3.72264 3.79676 3.87815 3.96885 4.00253 4.04651 4.22099 4.35569 4.53208 4.58263 4.60928 4.62606 4.68782 4.70871 4.74846 4.79981 4.84085 4.89547 4.94412 4.98334 5.18458 5.19443 5.24845 5.30535 5.37276 5.40185 5.57977 5.66089 5.91626 6.01312 6.45423 6.69719 6.70782 8.77726 Molecular weight = 352.14amu Principal moments of inertia in cm(-1) A = 0.028354 B = 0.001919 C = 0.001835 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 987.271567 B =14585.882332 C =15258.422564 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.067 3.933 3 C -0.115 4.115 4 C -0.093 4.093 5 C -0.087 4.087 6 C -0.024 4.024 7 C -0.099 4.099 8 C 0.182 3.818 9 N -0.636 5.636 10 C 0.584 3.416 11 O -0.534 6.534 12 C 0.054 3.946 13 C -0.096 4.096 14 C -0.063 4.063 15 C -0.002 4.002 16 C 0.079 3.921 17 N -0.371 5.371 18 N -0.204 5.204 19 N -0.207 5.207 20 N -0.379 5.379 21 C 0.127 3.873 22 N -0.436 5.436 23 C -0.151 4.151 24 C 0.262 3.738 25 O -0.796 6.796 26 O -0.438 6.438 27 H 0.041 0.959 28 H 0.106 0.894 29 H 0.033 0.967 30 H 0.071 0.929 31 H 0.117 0.883 32 H 0.052 0.948 33 H 0.152 0.848 34 H 0.113 0.887 35 H 0.238 0.762 36 H 0.210 0.790 37 H 0.446 0.554 38 H 0.163 0.837 39 H 0.148 0.852 40 H 0.180 0.820 41 H 0.145 0.855 42 H 0.312 0.688 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.073 31.969 -14.507 37.125 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 -0.212 4.212 2 C 0.018 3.982 3 C -0.172 4.172 4 C -0.129 4.129 5 C -0.088 4.088 6 C -0.041 4.041 7 C -0.118 4.118 8 C 0.086 3.914 9 N -0.284 5.284 10 C 0.372 3.628 11 O -0.409 6.409 12 C -0.085 4.085 13 C -0.116 4.116 14 C -0.091 4.091 15 C -0.007 4.007 16 C -0.200 4.200 17 N -0.236 5.236 18 N -0.195 5.195 19 N -0.198 5.198 20 N -0.244 5.244 21 C -0.036 4.036 22 N -0.147 5.147 23 C -0.171 4.171 24 C 0.252 3.748 25 O -0.622 6.622 26 O -0.383 6.383 27 H 0.061 0.939 28 H 0.125 0.875 29 H 0.052 0.948 30 H 0.090 0.910 31 H 0.135 0.865 32 H 0.071 0.929 33 H 0.170 0.830 34 H 0.131 0.869 35 H 0.254 0.746 36 H 0.227 0.773 37 H 0.290 0.710 38 H 0.180 0.820 39 H 0.166 0.834 40 H 0.197 0.803 41 H 0.162 0.838 42 H 0.144 0.856 Dipole moment (debyes) X Y Z Total from point charges 11.999 31.059 -14.944 36.496 hybrid contribution -0.686 -0.093 3.116 3.192 sum 11.313 30.966 -11.828 35.025 Atomic orbital electron populations 1.22534 0.94166 1.01196 1.03349 1.22195 0.93601 0.93424 0.88936 1.22314 1.02200 0.88318 1.04332 1.21579 1.04475 0.86867 0.99971 1.20982 1.01717 1.00621 0.85451 1.21673 0.95647 0.92125 0.94633 1.22020 0.97442 0.95240 0.97115 1.17505 0.99584 0.84559 0.89704 1.43146 1.41037 1.07684 1.36486 1.17979 0.78300 0.85916 0.80631 1.90892 1.57101 1.57329 1.35573 1.20800 0.98561 0.93584 0.95535 1.22065 0.95504 0.95158 0.98903 1.21726 0.98224 0.92561 0.96550 1.18866 0.96794 0.88280 0.96795 1.24388 1.01679 0.97060 0.96874 1.75003 1.25281 0.97989 1.25308 1.77885 1.09282 1.18701 1.13642 1.77903 1.20753 1.11503 1.09628 1.75035 1.20379 1.01453 1.27565 1.22873 0.92944 0.90491 0.97288 1.67494 1.23451 1.04157 1.19601 1.21363 1.03090 0.91767 1.00838 1.29257 1.07336 0.83714 0.54527 1.93542 1.91762 1.44117 1.32777 1.95138 1.69438 1.34240 1.39506 0.93949 0.87527 0.94804 0.90978 0.86457 0.92895 0.83028 0.86908 0.74622 0.77292 0.71048 0.81963 0.83384 0.80262 0.83766 0.85638 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 87. 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 -2.73 8.55 71.98 0.62 -2.11 16 2 C 0.07 1.13 1.09 -10.93 -0.01 1.12 16 3 C -0.11 -1.17 8.81 71.98 0.63 -0.54 16 4 C -0.09 -0.60 4.67 29.63 0.14 -0.46 16 5 C -0.09 -0.86 5.26 -19.66 -0.10 -0.97 16 6 C -0.02 0.01 9.72 22.24 0.22 0.23 16 7 C -0.10 -0.25 9.95 22.45 0.22 -0.03 16 8 C 0.18 2.66 6.30 38.20 0.24 2.90 16 9 N -0.64 -10.50 5.32 -305.83 -1.63 -12.13 16 10 C 0.58 14.86 7.65 86.85 0.66 15.53 16 11 O -0.53 -17.37 13.74 -3.83 -0.05 -17.42 16 12 C 0.05 1.48 6.75 41.89 0.28 1.76 16 13 C -0.10 -2.81 9.61 22.58 0.22 -2.60 16 14 C -0.06 -2.16 9.83 22.68 0.22 -1.94 16 15 C 0.00 -0.07 5.90 -19.92 -0.12 -0.19 16 16 C 0.08 4.04 7.96 136.94 1.09 5.13 16 17 N -0.37 -20.38 12.20 -51.99 -0.63 -21.01 16 18 N -0.20 -12.11 13.44 37.02 0.50 -11.61 16 19 N -0.21 -12.41 13.44 37.02 0.50 -11.91 16 20 N -0.38 -21.39 12.25 -51.99 -0.64 -22.02 16 21 C 0.13 4.13 10.87 85.15 0.93 5.06 16 22 N -0.44 -11.75 9.52 -184.00 -1.75 -13.50 16 23 C -0.15 -3.72 8.51 22.54 0.19 -3.53 16 24 C 0.26 6.25 8.11 22.70 0.18 6.44 16 25 O -0.80 -38.45 17.84 -127.95 -2.28 -40.73 16 26 O -0.44 -14.13 13.61 -127.95 -1.74 -15.87 16 27 H 0.04 0.92 8.14 -2.39 -0.02 0.90 16 28 H 0.11 0.86 8.14 -2.38 -0.02 0.84 16 29 H 0.03 0.78 6.40 -2.39 -0.02 0.76 16 30 H 0.07 0.68 8.14 -2.39 -0.02 0.66 16 31 H 0.12 0.21 8.14 -2.39 -0.02 0.19 16 32 H 0.05 0.73 8.14 -2.39 -0.02 0.71 16 33 H 0.15 -0.60 8.12 -2.38 -0.02 -0.62 16 34 H 0.11 0.48 8.14 -2.39 -0.02 0.46 16 35 H 0.24 -2.91 8.06 -2.91 -0.02 -2.93 16 36 H 0.21 -1.27 8.06 -2.91 -0.02 -1.29 16 37 H 0.45 4.90 8.15 -92.71 -0.76 4.14 16 38 H 0.16 4.34 7.63 -2.91 -0.02 4.32 16 39 H 0.15 5.15 7.96 -2.91 -0.02 5.12 16 40 H 0.18 5.63 7.90 -2.91 -0.02 5.61 16 41 H 0.15 5.01 6.19 -2.91 -0.02 4.99 16 42 H 0.31 14.16 9.26 -74.06 -0.69 13.48 16 Total: -1.00 -99.24 367.48 -3.84 -103.08 By element: Atomic # 1 Polarization: 39.05 SS G_CDS: -1.73 Total: 37.32 kcal Atomic # 6 Polarization: 20.19 SS G_CDS: 5.61 Total: 25.81 kcal Atomic # 7 Polarization: -88.53 SS G_CDS: -3.65 Total: -92.18 kcal Atomic # 8 Polarization: -69.95 SS G_CDS: -4.08 Total: -74.02 kcal Total: -99.24 -3.84 -103.08 kcal The number of atoms in the molecule is 42 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. REAL300019841816.mol2 43 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 259.377 kcal (2) G-P(sol) polarization free energy of solvation -99.235 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 160.142 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.844 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.079 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.298 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.65 seconds