Wall clock time and date at job start Fri Jan 17 2020 01:35:27 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 1.52993 * 1 3 3 C 1.53000 * 111.76702 * 2 1 4 4 C 1.56951 * 112.02561 * 233.33454 * 2 1 3 5 5 C 1.55922 * 100.65227 * 296.82452 * 4 2 1 6 6 C 1.56528 * 104.82684 * 325.94776 * 5 4 2 7 7 C 1.55921 * 103.72067 * 0.40704 * 6 5 4 8 8 C 1.50704 * 115.92388 * 160.30389 * 7 6 5 9 9 O 1.21922 * 119.99873 * 59.93938 * 8 7 6 10 10 O 1.21927 * 120.00091 * 239.94799 * 8 7 6 11 11 C 1.55925 * 104.49743 * 289.17989 * 7 6 5 12 12 N 1.46899 * 110.40696 * 189.88387 * 11 7 6 13 13 H 1.00897 * 109.47395 * 53.64506 * 12 11 7 14 14 H 1.00907 * 109.47018 * 293.65027 * 12 11 7 15 15 C 1.46901 * 109.47437 * 173.65223 * 12 11 7 16 16 C 1.50702 * 109.46840 * 179.97438 * 15 12 11 17 17 C 1.38374 * 119.87360 * 270.24418 * 16 15 12 18 18 C 1.37978 * 120.11915 * 180.25871 * 17 16 15 19 19 C 1.39395 * 119.87581 * 359.49473 * 18 17 16 20 Xx 1.56999 * 120.11952 * 180.27419 * 19 18 17 21 20 O 1.41998 * 120.00058 * 0.02562 * 20 19 18 22 21 O 1.42000 * 119.99605 * 180.02562 * 20 19 18 23 22 C 1.39395 * 119.75808 * 0.25498 * 19 18 17 24 23 C 1.37977 * 119.87537 * 359.97438 * 23 19 18 25 24 C 1.54579 * 104.74744 * 71.03195 * 11 7 6 26 25 H 1.09007 * 109.47218 * 293.33435 * 1 2 3 27 26 H 1.09000 * 109.47232 * 53.33500 * 1 2 3 28 27 H 1.09001 * 109.47382 * 173.33853 * 1 2 3 29 28 H 1.08995 * 109.47461 * 205.51779 * 3 2 1 30 29 H 1.09003 * 109.46508 * 325.51870 * 3 2 1 31 30 H 1.08996 * 109.47152 * 85.50918 * 3 2 1 32 31 H 1.09003 * 116.22178 * 62.87715 * 4 2 1 33 32 H 1.08999 * 110.40063 * 85.01516 * 5 4 2 34 33 H 1.09005 * 110.40541 * 207.31174 * 5 4 2 35 34 H 1.08991 * 111.30758 * 241.69016 * 6 5 4 36 35 H 1.09006 * 110.37976 * 118.66743 * 6 5 4 37 36 H 1.09006 * 110.40455 * 312.18204 * 11 7 6 38 37 H 1.08991 * 109.46996 * 59.99763 * 15 12 11 39 38 H 1.08998 * 109.46931 * 299.99450 * 15 12 11 40 39 H 1.08001 * 119.94261 * 0.03546 * 17 16 15 41 40 H 1.07990 * 120.06142 * 179.77600 * 18 17 16 42 41 H 0.96695 * 113.99998 * 179.97438 * 21 20 19 43 42 H 0.96702 * 114.00032 * 180.02562 * 22 20 19 44 43 H 1.07990 * 120.06033 * 180.02562 * 23 19 18 45 44 H 1.08001 * 119.93783 * 180.02562 * 24 23 19 46 45 H 1.09001 * 110.40483 * 118.85230 * 25 11 7 47 46 H 1.09004 * 110.40101 * 241.26824 * 25 11 7 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 1.5299 0.0000 0.0000 3 6 2.0973 1.4209 0.0000 4 6 2.1185 -0.8688 -1.1671 5 6 1.5856 -2.2801 -0.7728 6 6 1.5906 -2.2873 0.7924 7 6 2.1186 -0.8688 1.1671 8 6 1.8121 -0.4001 2.5662 9 8 2.2189 -1.0346 3.5245 10 8 1.1571 0.6136 2.7398 11 6 3.6269 -0.8970 0.7729 12 7 4.3126 0.2969 1.2850 13 1 4.1483 0.3796 2.2771 14 1 3.9568 1.1163 0.8158 15 6 5.7554 0.1778 1.0357 16 6 6.4586 1.4030 1.5606 17 6 6.6361 2.5013 0.7378 18 6 7.2840 3.6237 1.2115 19 6 7.7506 3.6538 2.5246 20 8 8.6703 6.0573 2.2281 21 8 8.9577 4.9580 4.4095 22 6 7.5644 2.5465 3.3506 23 6 6.9194 1.4276 2.8651 24 6 3.6297 -0.8986 -0.7729 25 1 -0.3634 0.4071 0.9437 26 1 -0.3634 0.6137 -0.8243 27 1 -0.3634 -1.0207 -0.1192 28 1 3.0933 1.4145 -0.4427 29 1 1.4452 2.0724 -0.5818 30 1 2.1573 1.7882 1.0245 31 1 1.8859 -0.5371 -2.1790 32 1 0.5742 -2.4241 -1.1529 33 1 2.2482 -3.0569 -1.1546 34 1 2.2572 -3.0562 1.1828 35 1 0.5797 -2.4297 1.1746 36 1 4.1027 -1.8005 1.1546 37 1 5.9328 0.0886 -0.0359 38 1 6.1398 -0.7073 1.5426 39 1 6.2701 2.4787 -0.2780 40 1 7.4252 4.4790 0.5675 41 1 9.1303 6.7942 2.6528 42 1 9.3941 5.7853 4.6550 43 1 7.9236 2.5646 4.3689 44 1 6.7742 0.5692 3.5043 45 1 4.1398 -0.0134 -1.1529 46 1 4.1049 -1.8038 -1.1511 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300018711573.mol2 47 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 01:35:27 Heat of formation + Delta-G solvation = 75.108863 kcal Electronic energy + Delta-G solvation = -28961.536596 eV Core-core repulsion = 24975.174872 eV Total energy + Delta-G solvation = -3986.361724 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.189 amu Computer time = 1.10 seconds Orbital eigenvalues (eV) -43.42563 -41.28078 -39.20991 -38.75338 -35.02037 -33.52352 -33.18032 -32.98385 -32.90739 -32.63056 -31.20221 -30.14417 -27.82208 -26.99877 -25.27478 -24.48016 -23.21811 -22.87613 -22.17290 -20.38303 -19.51695 -19.15716 -18.14872 -17.65981 -17.01876 -16.86814 -16.31835 -16.25765 -15.85337 -15.70803 -15.68397 -15.47014 -15.34925 -15.05282 -15.01030 -14.61481 -14.43385 -14.19328 -13.95983 -13.51356 -13.46281 -13.16362 -13.07013 -12.90261 -12.71022 -12.51044 -12.22452 -11.86621 -11.67170 -11.42326 -11.38268 -11.31492 -11.21644 -10.92060 -10.82134 -10.79213 -10.31560 -10.28060 -10.17665 -9.47976 -6.69528 -2.93708 -0.98567 -0.46074 1.01555 1.84207 2.47867 2.64978 2.69509 2.95332 3.04986 3.08172 3.24238 3.28313 3.46394 3.46889 3.60532 3.65021 3.85701 3.95744 4.06404 4.13619 4.16186 4.19905 4.26004 4.31002 4.41107 4.42740 4.43787 4.48973 4.52731 4.56441 4.58475 4.63618 4.76216 4.78018 4.85745 4.92552 4.98050 5.00659 5.10212 5.16385 5.20636 5.23987 5.28713 5.46551 5.52834 5.58049 6.27447 6.45644 8.11447 8.37947 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.058 4.058 3 C -0.164 4.164 4 C -0.082 4.082 5 C -0.120 4.120 6 C -0.105 4.105 7 C -0.144 4.144 8 C 0.487 3.513 9 O -0.730 6.730 10 O -0.711 6.711 11 C 0.055 3.945 12 N -0.517 5.517 13 H 0.425 0.575 14 H 0.425 0.575 15 C 0.042 3.958 16 C -0.115 4.115 17 C -0.015 4.015 18 C -0.112 4.112 19 C 0.330 3.670 20 O -0.739 6.739 21 O -0.752 6.752 22 C -0.122 4.122 23 C -0.028 4.028 24 C -0.122 4.122 25 H 0.023 0.977 26 H 0.063 0.937 27 H 0.047 0.953 28 H 0.107 0.893 29 H 0.069 0.931 30 H 0.051 0.949 31 H 0.131 0.869 32 H 0.051 0.949 33 H 0.099 0.901 34 H 0.079 0.921 35 H 0.021 0.979 36 H 0.164 0.836 37 H 0.202 0.798 38 H 0.178 0.822 39 H 0.238 0.762 40 H 0.180 0.820 41 H 0.335 0.665 42 H 0.333 0.667 43 H 0.167 0.833 44 H 0.210 0.790 45 H 0.135 0.865 46 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.768 -8.195 -18.124 22.159 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 -0.200 4.200 2 C -0.058 4.058 3 C -0.221 4.221 4 C -0.100 4.100 5 C -0.158 4.158 6 C -0.144 4.144 7 C -0.146 4.146 8 C 0.325 3.675 9 O -0.649 6.649 10 O -0.627 6.627 11 C -0.048 4.048 12 N -0.015 5.015 13 H 0.257 0.743 14 H 0.266 0.734 15 C -0.078 4.078 16 C -0.115 4.115 17 C -0.032 4.032 18 C -0.130 4.130 19 C 0.324 3.676 20 O -0.571 6.571 21 O -0.584 6.584 22 C -0.139 4.139 23 C -0.045 4.045 24 C -0.159 4.159 25 H 0.043 0.957 26 H 0.082 0.918 27 H 0.066 0.934 28 H 0.125 0.875 29 H 0.088 0.912 30 H 0.069 0.931 31 H 0.149 0.851 32 H 0.070 0.930 33 H 0.117 0.883 34 H 0.097 0.903 35 H 0.040 0.960 36 H 0.181 0.819 37 H 0.219 0.781 38 H 0.195 0.805 39 H 0.254 0.746 40 H 0.197 0.803 41 H 0.170 0.830 42 H 0.168 0.832 43 H 0.184 0.816 44 H 0.227 0.773 45 H 0.153 0.847 46 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 9.099 -9.573 -18.439 22.681 hybrid contribution 0.155 2.811 2.471 3.746 sum 9.254 -6.762 -15.968 19.655 Atomic orbital electron populations 1.21733 0.96663 1.01019 1.00570 1.22489 0.94488 0.94982 0.93891 1.22123 1.02303 0.95273 1.02357 1.23790 0.95009 0.93083 0.98165 1.23067 1.01961 0.98543 0.92203 1.22727 0.99684 0.94569 0.97388 1.24387 0.94946 0.98249 0.97058 1.18500 0.79248 0.82509 0.87281 1.90738 1.64137 1.63956 1.46026 1.90738 1.49283 1.33678 1.89047 1.24384 0.92112 0.88335 1.00007 1.45158 1.15919 1.18995 1.21449 0.74287 0.73415 1.23001 0.74805 0.98278 1.11704 1.20409 1.00853 0.96645 0.93641 1.22005 0.92624 0.85351 1.03218 1.22178 0.97225 1.02715 0.90853 1.29131 0.92481 0.55972 0.90024 1.93363 1.82290 1.39778 1.41704 1.93389 1.82935 1.35307 1.46730 1.22015 1.00055 0.87794 1.04049 1.21839 0.92033 0.94372 0.96259 1.23394 0.96776 1.08499 0.87207 0.95737 0.91770 0.93410 0.87508 0.91244 0.93052 0.85082 0.93017 0.88303 0.90276 0.95978 0.81890 0.78090 0.80463 0.74607 0.80301 0.82963 0.83182 0.81583 0.77338 0.84743 0.84641 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 -0.14 -0.72 8.40 71.98 0.60 -0.11 16 2 C -0.06 0.34 0.56 -49.41 -0.03 0.31 16 3 C -0.16 1.90 7.28 71.98 0.52 2.43 16 4 C -0.08 1.37 4.50 -7.29 -0.03 1.34 16 5 C -0.12 1.19 5.58 32.84 0.18 1.37 16 6 C -0.11 0.04 5.36 32.84 0.18 0.21 16 7 C -0.14 0.27 0.69 -49.52 -0.03 0.23 16 8 C 0.49 8.65 5.75 71.24 0.41 9.06 16 9 O -0.73 -19.46 18.00 19.05 0.34 -19.12 16 10 O -0.71 -19.59 14.64 19.03 0.28 -19.31 16 11 C 0.05 -1.21 2.22 46.47 0.10 -1.10 16 12 N -0.52 15.00 1.42 -487.60 -0.69 14.30 16 13 H 0.43 -9.23 7.43 -89.70 -0.67 -9.90 16 14 H 0.42 -12.86 4.15 -89.69 -0.37 -13.24 16 15 C 0.04 -1.67 5.28 85.56 0.45 -1.22 16 16 C -0.11 3.72 5.36 -19.80 -0.11 3.61 16 17 C -0.01 0.46 9.68 22.24 0.22 0.67 16 18 C -0.11 1.83 9.75 22.49 0.22 2.05 16 19 C 0.33 -1.67 9.80 22.83 0.22 -1.44 16 20 O -0.74 -13.20 17.25 -127.47 -2.20 -15.39 16 21 O -0.75 -14.96 17.25 -127.47 -2.20 -17.16 16 22 C -0.12 1.48 9.75 22.49 0.22 1.70 16 23 C -0.03 0.69 9.68 22.24 0.22 0.90 16 24 C -0.12 3.53 4.74 32.24 0.15 3.69 16 25 H 0.02 0.39 6.79 -2.38 -0.02 0.38 16 26 H 0.06 0.09 8.08 -2.39 -0.02 0.07 16 27 H 0.05 0.28 5.47 -2.39 -0.01 0.27 16 28 H 0.11 -2.88 4.49 -2.39 -0.01 -2.89 16 29 H 0.07 -0.62 7.93 -2.39 -0.02 -0.63 16 30 H 0.05 -0.21 6.02 -2.39 -0.01 -0.23 16 31 H 0.13 -2.50 8.14 -2.39 -0.02 -2.52 16 32 H 0.05 -0.27 7.25 -2.39 -0.02 -0.29 16 33 H 0.10 -1.52 7.84 -2.38 -0.02 -1.54 16 34 H 0.08 -0.20 7.82 -2.39 -0.02 -0.22 16 35 H 0.02 0.22 7.60 -2.38 -0.02 0.20 16 36 H 0.16 -4.20 7.73 -2.38 -0.02 -4.21 16 37 H 0.20 -9.96 6.91 -2.39 -0.02 -9.98 16 38 H 0.18 -7.74 8.04 -2.39 -0.02 -7.75 16 39 H 0.24 -9.94 8.06 -2.91 -0.02 -9.97 16 40 H 0.18 -2.46 7.77 -2.92 -0.02 -2.49 16 41 H 0.34 5.17 8.90 -74.06 -0.66 4.51 16 42 H 0.33 5.67 8.90 -74.06 -0.66 5.01 16 43 H 0.17 -1.23 7.77 -2.92 -0.02 -1.26 16 44 H 0.21 -6.38 8.06 -2.91 -0.02 -6.41 16 45 H 0.13 -5.26 6.02 -2.39 -0.01 -5.28 16 46 H 0.14 -4.51 7.84 -2.39 -0.02 -4.53 16 Total: 0.00 -102.17 347.97 -3.69 -105.86 By element: Atomic # 1 Polarization: -70.17 SS G_CDS: -2.72 Total: -72.90 kcal Atomic # 6 Polarization: 20.21 SS G_CDS: 3.50 Total: 23.71 kcal Atomic # 7 Polarization: 15.00 SS G_CDS: -0.69 Total: 14.30 kcal Atomic # 8 Polarization: -67.20 SS G_CDS: -3.78 Total: -70.98 kcal Total: -102.17 -3.69 -105.86 kcal The number of atoms in the molecule is 46 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. REAL300018711573.mol2 47 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 180.969 kcal (2) G-P(sol) polarization free energy of solvation -102.167 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 78.803 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.694 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.861 kcal (6) G-S(sol) free energy of system = (1) + (5) 75.109 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds