Wall clock time and date at job start Thu Jan 16 2020 23:01:35 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 1.22364 * 1 3 3 O 1.22363 * 119.99801 * 2 1 4 4 C 1.47045 * 120.00016 * 180.02562 * 2 1 3 5 5 C 1.39910 * 120.19011 * 0.27194 * 4 2 1 6 6 C 1.38300 * 119.82938 * 180.27544 * 5 4 2 7 7 N 1.40028 * 119.88737 * 179.70800 * 6 5 4 8 8 C 1.46503 * 120.00090 * 180.02562 * 7 6 5 9 9 C 1.50696 * 109.46996 * 179.97438 * 8 7 6 10 10 C 1.37955 * 120.06335 * 259.72676 * 9 8 7 11 11 C 1.38394 * 120.12006 * 179.72419 * 10 9 8 12 12 C 1.38348 * 120.24642 * 0.54944 * 11 10 9 13 13 C 1.37997 * 120.12140 * 359.72871 * 12 11 10 14 14 C 1.39373 * 119.87530 * 359.97438 * 13 12 11 15 Xx 1.57002 * 120.12101 * 180.02562 * 14 13 12 16 15 O 1.41996 * 120.00138 * 179.97438 * 15 14 13 17 16 O 1.42004 * 119.99842 * 359.97438 * 15 14 13 18 17 C 1.39180 * 120.22825 * 359.71894 * 6 5 4 19 18 C 1.37937 * 120.39466 * 359.97438 * 18 6 5 20 19 C 1.38897 * 120.15738 * 0.03577 * 19 18 6 21 20 N 1.38985 * 120.11543 * 179.97438 * 20 19 18 22 21 C 1.46847 * 110.99954 * 64.20717 * 21 20 19 23 22 C 1.53044 * 109.52516 * 174.16322 * 22 21 20 24 23 C 1.53121 * 109.27467 * 59.18169 * 23 22 21 25 24 C 1.53118 * 109.15998 * 302.34543 * 24 23 22 26 25 C 1.46848 * 110.99947 * 300.00124 * 21 20 19 27 26 H 1.08002 * 120.08573 * 359.97438 * 5 4 2 28 27 H 0.97006 * 119.99543 * 0.02562 * 7 6 5 29 28 H 1.09003 * 109.46715 * 299.99603 * 8 7 6 30 29 H 1.08996 * 109.46690 * 59.99309 * 8 7 6 31 30 H 1.07993 * 119.93799 * 359.97438 * 10 9 8 32 31 H 1.07996 * 119.87620 * 180.27420 * 11 10 9 33 32 H 1.07995 * 119.93988 * 179.74518 * 12 11 10 34 33 H 1.08003 * 120.06591 * 179.97438 * 13 12 11 35 34 H 0.96699 * 114.00561 * 180.02562 * 16 15 14 36 35 H 0.96705 * 113.99752 * 179.97438 * 17 15 14 37 36 H 1.07997 * 119.80407 * 179.97438 * 18 6 5 38 37 H 1.07998 * 119.92129 * 180.02562 * 19 18 6 39 38 H 1.08999 * 109.46628 * 294.17880 * 22 21 20 40 39 H 1.08999 * 109.46432 * 54.15144 * 22 21 20 41 40 H 1.08996 * 109.50067 * 299.23984 * 23 22 21 42 41 H 1.08994 * 109.53764 * 179.13798 * 23 22 21 43 42 H 1.09003 * 109.52232 * 182.44622 * 24 23 22 44 43 H 1.08992 * 109.57642 * 62.28071 * 24 23 22 45 44 H 1.09003 * 109.50364 * 297.71159 * 25 24 23 46 45 H 1.09002 * 109.53418 * 177.61821 * 25 24 23 47 46 H 1.08997 * 109.46650 * 305.85658 * 26 21 20 48 47 H 1.09003 * 109.46298 * 65.83085 * 26 21 20 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 1.2236 0.0000 0.0000 3 8 1.8354 1.0597 0.0000 4 6 1.9589 -1.2734 -0.0006 5 6 1.2634 -2.4874 -0.0069 6 6 1.9623 -3.6808 -0.0016 7 7 1.2674 -4.8964 -0.0017 8 6 2.0054 -6.1620 0.0045 9 6 1.0310 -7.3116 0.0037 10 6 0.7421 -7.9734 1.1791 11 6 -0.1569 -9.0257 1.1807 12 6 -0.7620 -9.4271 0.0031 13 6 -0.4759 -8.7759 -1.1794 14 6 0.4239 -7.7117 -1.1858 15 8 1.6699 -5.8819 -2.5314 16 8 0.1340 -7.3765 -3.7382 17 6 3.3541 -3.6776 0.0041 18 6 4.0493 -2.4862 0.0039 19 6 3.3637 -1.2782 -0.0011 20 7 4.0650 -0.0783 -0.0008 21 6 4.8504 0.0726 -1.2324 22 6 5.4912 1.4621 -1.2634 23 6 6.3927 1.6304 -0.0372 24 6 5.5605 1.4206 1.2309 25 6 4.9177 0.0325 1.1896 26 1 0.1834 -2.4926 -0.0109 27 1 0.2974 -4.9005 -0.0058 28 1 2.6360 -6.2191 -0.8828 29 1 2.6285 -6.2148 0.8972 30 1 1.2151 -7.6673 2.1003 31 1 -0.3836 -9.5381 2.1039 32 1 -1.4596 -10.2515 0.0094 33 1 -0.9485 -9.0904 -2.0983 34 1 1.8081 -5.4865 -3.4029 35 1 0.3985 -6.8583 -4.5106 36 1 3.8931 -4.6134 0.0086 37 1 5.1293 -2.4926 0.0079 38 1 5.6307 -0.6879 -1.2610 39 1 4.1967 -0.0452 -2.0967 40 1 4.7109 2.2230 -1.2487 41 1 6.0865 1.5688 -2.1701 42 1 6.8172 2.6344 -0.0323 43 1 7.1965 0.8951 -0.0712 44 1 4.7814 2.1810 1.2849 45 1 6.2051 1.4973 2.1066 46 1 4.3131 -0.1146 2.0845 47 1 5.6979 -0.7278 1.1495 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 REAL300018049863.mol2 48 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:01:35 Heat of formation + Delta-G solvation = 42.290389 kcal Electronic energy + Delta-G solvation = -31939.917489 eV Core-core repulsion = 27515.684055 eV Total energy + Delta-G solvation = -4424.233433 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.176 amu Computer time = 6.32 seconds Orbital eigenvalues (eV) -41.71029 -40.89712 -39.61853 -39.10184 -36.98791 -34.92770 -34.31726 -32.88812 -32.21373 -32.08323 -31.75982 -31.72609 -31.20498 -29.44587 -27.07577 -25.17524 -24.86282 -23.99960 -23.76647 -22.70515 -22.49612 -20.72650 -20.35497 -18.70589 -18.28650 -17.70751 -17.17444 -16.97532 -16.27981 -16.13825 -16.13279 -15.75924 -15.68503 -15.46351 -15.25515 -15.21872 -15.07465 -14.66674 -14.61678 -14.42632 -14.33720 -14.17293 -14.04169 -13.94374 -13.47203 -13.40747 -13.24875 -12.99809 -12.75564 -12.53771 -12.14707 -11.59305 -11.44124 -11.31150 -11.00129 -10.58112 -10.54492 -10.19138 -10.17065 -10.13346 -10.03285 -9.82797 -9.69483 -9.45306 -8.93206 -8.43166 -6.20001 -2.36178 -0.52977 -0.27948 -0.02976 0.14569 1.65434 2.22087 2.29241 2.79709 2.82290 3.05925 3.49530 3.54362 3.59968 3.66951 3.78439 3.82086 3.87508 3.95944 3.97535 3.98986 4.01130 4.08473 4.17298 4.29813 4.31118 4.41136 4.52708 4.56058 4.57538 4.62572 4.69544 4.77134 4.79486 4.86862 4.88300 4.90665 4.95783 5.00058 5.04476 5.11787 5.17286 5.26868 5.30118 5.35627 5.38092 5.57073 5.63176 5.80961 6.21778 6.51984 6.95298 7.32922 8.04196 8.45715 Molecular weight = 342.18amu Principal moments of inertia in cm(-1) A = 0.016363 B = 0.002732 C = 0.002696 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1710.758526 B =10247.145508 C =10381.493271 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.746 6.746 2 C 0.499 3.501 3 O -0.671 6.671 4 C -0.134 4.134 5 C -0.105 4.105 6 C 0.192 3.808 7 N -0.535 5.535 8 C 0.140 3.860 9 C -0.123 4.123 10 C -0.037 4.037 11 C -0.088 4.088 12 C -0.042 4.042 13 C -0.143 4.143 14 C 0.310 3.690 15 O -0.852 6.852 16 O -1.021 7.021 17 C -0.098 4.098 18 C -0.127 4.127 19 C 0.153 3.847 20 N -0.511 5.511 21 C 0.069 3.931 22 C -0.115 4.115 23 C -0.108 4.108 24 C -0.115 4.115 25 C 0.067 3.933 26 H 0.122 0.878 27 H 0.414 0.586 28 H 0.117 0.883 29 H 0.180 0.820 30 H 0.222 0.778 31 H 0.215 0.785 32 H 0.203 0.797 33 H 0.142 0.858 34 H 0.276 0.724 35 H 0.257 0.743 36 H 0.181 0.819 37 H 0.173 0.827 38 H 0.064 0.936 39 H 0.037 0.963 40 H 0.037 0.963 41 H 0.088 0.912 42 H 0.076 0.924 43 H 0.085 0.915 44 H 0.038 0.962 45 H 0.096 0.904 46 H 0.054 0.946 47 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.774 -18.944 18.865 29.631 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 -0.668 6.668 2 C 0.337 3.663 3 O -0.585 6.585 4 C -0.139 4.139 5 C -0.126 4.126 6 C 0.079 3.921 7 N -0.177 5.177 8 C 0.018 3.982 9 C -0.124 4.124 10 C -0.054 4.054 11 C -0.104 4.104 12 C -0.059 4.059 13 C -0.160 4.160 14 C 0.300 3.700 15 O -0.668 6.668 16 O -0.839 6.839 17 C -0.118 4.118 18 C -0.148 4.148 19 C 0.057 3.943 20 N -0.233 5.233 21 C -0.056 4.056 22 C -0.153 4.153 23 C -0.145 4.145 24 C -0.153 4.153 25 C -0.058 4.058 26 H 0.140 0.860 27 H 0.251 0.749 28 H 0.133 0.867 29 H 0.196 0.804 30 H 0.238 0.762 31 H 0.232 0.768 32 H 0.220 0.780 33 H 0.159 0.841 34 H 0.107 0.893 35 H 0.085 0.915 36 H 0.198 0.802 37 H 0.191 0.809 38 H 0.081 0.919 39 H 0.056 0.944 40 H 0.056 0.944 41 H 0.107 0.893 42 H 0.095 0.905 43 H 0.103 0.897 44 H 0.056 0.944 45 H 0.114 0.886 46 H 0.072 0.928 47 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 12.071 -19.129 20.001 30.194 hybrid contribution -0.567 1.070 -3.545 3.746 sum 11.504 -18.059 16.456 27.005 Atomic orbital electron populations 1.90697 1.19846 1.91393 1.64827 1.17138 0.85389 0.86994 0.76774 1.90748 1.73661 1.34477 1.59580 1.22230 0.95122 0.97212 0.99318 1.21170 1.00632 0.90493 1.00310 1.18053 0.92849 0.84443 0.96734 1.45980 1.10723 1.04139 1.56862 1.21526 0.93943 0.77331 1.05377 1.20651 1.02260 1.02141 0.87353 1.22101 0.96439 0.93221 0.93629 1.22376 0.92781 0.94921 1.00352 1.21966 0.99039 0.98541 0.86363 1.22030 0.97734 0.93856 1.02413 1.28826 0.99742 0.88076 0.53320 1.93175 1.68954 1.77673 1.27015 1.93401 1.85428 1.68127 1.36971 1.21317 0.90328 1.00581 0.99535 1.21989 1.02196 0.90668 0.99957 1.19396 0.91516 0.90253 0.93140 1.58846 1.29112 1.31714 1.03667 1.22093 0.94678 0.98819 0.89995 1.21578 0.98506 0.95266 0.99942 1.21524 0.97196 1.02984 0.92826 1.21585 0.98690 0.95552 0.99424 1.22168 0.94166 0.98727 0.90716 0.86019 0.74925 0.86670 0.80375 0.76187 0.76842 0.78015 0.84090 0.89274 0.91505 0.80217 0.80931 0.91853 0.94386 0.94367 0.89335 0.90535 0.89668 0.94353 0.88598 0.92783 0.91574 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 -0.75 -54.79 17.24 17.56 0.30 -54.49 16 2 C 0.50 33.10 7.99 70.13 0.56 33.66 16 3 O -0.67 -46.92 15.91 17.56 0.28 -46.64 16 4 C -0.13 -6.73 5.89 -20.02 -0.12 -6.85 16 5 C -0.11 -4.43 9.43 22.69 0.21 -4.22 16 6 C 0.19 5.75 6.65 38.07 0.25 6.00 16 7 N -0.54 -12.89 4.96 -343.11 -1.70 -14.59 16 8 C 0.14 2.39 4.07 85.63 0.35 2.74 16 9 C -0.12 -1.94 5.28 -19.65 -0.10 -2.04 16 10 C -0.04 -0.06 9.66 22.24 0.21 0.16 16 11 C -0.09 0.12 10.04 22.33 0.22 0.34 16 12 C -0.04 -0.24 10.03 22.24 0.22 -0.02 16 13 C -0.14 -3.16 9.75 22.49 0.22 -2.94 16 14 C 0.31 9.39 9.76 22.83 0.22 9.61 16 15 O -0.85 -45.43 13.35 -127.47 -1.70 -47.13 16 16 O -1.02 -68.79 17.25 -127.47 -2.20 -70.98 16 17 C -0.10 -2.33 9.30 22.42 0.21 -2.12 16 18 C -0.13 -3.41 8.66 22.36 0.19 -3.22 16 19 C 0.15 6.04 4.68 38.71 0.18 6.22 16 20 N -0.51 -20.07 2.54 -694.50 -1.76 -21.83 16 21 C 0.07 2.32 5.16 86.33 0.45 2.76 16 22 C -0.12 -3.37 6.09 30.65 0.19 -3.18 16 23 C -0.11 -2.42 6.00 30.67 0.18 -2.24 16 24 C -0.11 -3.06 6.09 30.65 0.19 -2.88 16 25 C 0.07 2.01 5.11 86.32 0.44 2.45 16 26 H 0.12 5.50 7.65 -2.91 -0.02 5.48 16 27 H 0.41 10.24 8.47 -92.70 -0.79 9.45 16 28 H 0.12 3.15 5.58 -2.39 -0.01 3.14 16 29 H 0.18 0.59 7.80 -2.39 -0.02 0.57 16 30 H 0.22 -1.91 8.03 -2.91 -0.02 -1.93 16 31 H 0.21 -2.41 8.06 -2.91 -0.02 -2.43 16 32 H 0.20 -0.45 8.06 -2.91 -0.02 -0.47 16 33 H 0.14 4.14 7.77 -2.91 -0.02 4.12 16 34 H 0.28 16.39 8.90 -74.06 -0.66 15.73 16 35 H 0.26 17.79 8.90 -74.05 -0.66 17.13 16 36 H 0.18 2.59 6.70 -2.91 -0.02 2.57 16 37 H 0.17 3.18 7.10 -2.91 -0.02 3.16 16 38 H 0.06 1.61 7.53 -2.39 -0.02 1.60 16 39 H 0.04 1.50 8.10 -2.39 -0.02 1.48 16 40 H 0.04 1.42 8.14 -2.39 -0.02 1.40 16 41 H 0.09 2.08 8.14 -2.39 -0.02 2.06 16 42 H 0.08 1.50 8.14 -2.39 -0.02 1.48 16 43 H 0.08 1.44 8.14 -2.39 -0.02 1.42 16 44 H 0.04 1.33 8.14 -2.39 -0.02 1.31 16 45 H 0.10 1.88 8.14 -2.39 -0.02 1.86 16 46 H 0.05 1.76 8.10 -2.39 -0.02 1.74 16 47 H 0.07 1.42 7.32 -2.39 -0.02 1.41 16 Total: -1.00 -144.19 383.84 -4.98 -149.16 By element: Atomic # 1 Polarization: 74.75 SS G_CDS: -2.48 Total: 72.27 kcal Atomic # 6 Polarization: 29.96 SS G_CDS: 4.29 Total: 34.24 kcal Atomic # 7 Polarization: -32.96 SS G_CDS: -3.46 Total: -36.42 kcal Atomic # 8 Polarization: -215.93 SS G_CDS: -3.32 Total: -219.25 kcal Total: -144.19 -4.98 -149.16 kcal The number of atoms in the molecule is 47 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. REAL300018049863.mol2 48 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 191.453 kcal (2) G-P(sol) polarization free energy of solvation -144.188 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 47.266 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.975 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -149.163 kcal (6) G-S(sol) free energy of system = (1) + (5) 42.290 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.33 seconds