Wall clock time and date at job start Thu Jan 16 2020 23:51:05 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 C 2 2 C 1.53001 * 1 3 3 C 1.53007 * 109.46763 * 2 1 4 4 C 1.50698 * 109.46917 * 65.00616 * 3 2 1 5 5 C 1.38288 * 119.92134 * 269.72206 * 4 3 2 6 6 C 1.38107 * 120.07582 * 180.28015 * 5 4 3 7 7 C 1.38910 * 119.92007 * 359.97438 * 6 5 4 8 8 N 1.39676 * 120.07453 * 180.02562 * 7 6 5 9 9 C 1.46508 * 119.99667 * 359.97438 * 8 7 6 10 10 C 1.50699 * 109.46923 * 179.97438 * 9 8 7 11 11 C 1.37953 * 120.06204 * 259.72630 * 10 9 8 12 12 C 1.38397 * 120.12012 * 179.72629 * 11 10 9 13 13 C 1.38350 * 120.24288 * 0.54860 * 12 11 10 14 14 C 1.37994 * 120.12104 * 359.72764 * 13 12 11 15 15 C 1.39371 * 119.88207 * 359.97438 * 14 13 12 16 Xx 1.56994 * 120.12421 * 180.02562 * 15 14 13 17 16 O 1.42006 * 119.99759 * 179.97438 * 16 15 14 18 17 O 1.42000 * 120.00190 * 359.97438 * 16 15 14 19 18 C 1.38912 * 119.85498 * 0.02562 * 7 6 5 20 19 C 1.38099 * 119.92393 * 359.97438 * 19 7 6 21 20 C 1.50699 * 109.47067 * 240.00324 * 2 1 3 22 21 O 1.21929 * 120.00129 * 119.99657 * 21 2 1 23 22 O 1.21924 * 120.00351 * 300.00068 * 21 2 1 24 23 H 1.08998 * 109.47553 * 59.99698 * 1 2 3 25 24 H 1.09002 * 109.46781 * 179.97438 * 1 2 3 26 25 H 1.08997 * 109.46812 * 299.99134 * 1 2 3 27 26 H 1.08998 * 109.47553 * 120.00302 * 2 1 3 28 27 H 1.08994 * 109.47031 * 305.00335 * 3 2 1 29 28 H 1.09002 * 109.46699 * 185.00545 * 3 2 1 30 29 H 1.07997 * 119.96260 * 0.25959 * 5 4 3 31 30 H 1.07996 * 120.03861 * 179.97438 * 6 5 4 32 31 H 0.96992 * 120.00695 * 179.97438 * 8 7 6 33 32 H 1.08996 * 109.46812 * 299.99918 * 9 8 7 34 33 H 1.09001 * 109.46724 * 60.00106 * 9 8 7 35 34 H 1.07995 * 119.94022 * 359.97438 * 11 10 9 36 35 H 1.08000 * 119.87758 * 180.27825 * 12 11 10 37 36 H 1.07998 * 119.93612 * 179.74381 * 13 12 11 38 37 H 1.08004 * 120.05972 * 179.97438 * 14 13 12 39 38 H 0.96696 * 113.99393 * 179.97438 * 17 16 15 40 39 H 0.96701 * 113.99847 * 180.02562 * 18 16 15 41 40 H 1.08001 * 120.03609 * 179.97438 * 19 7 6 42 41 H 1.07995 * 119.96581 * 179.97438 * 20 19 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 1.6413 2.1162 1.2878 5 6 0.4373 2.7915 1.3690 6 6 0.0714 3.4149 2.5459 7 6 0.9143 3.3625 3.6488 8 7 0.5473 3.9914 4.8407 9 6 -0.7277 4.7078 4.9285 10 6 -0.8824 5.2905 6.3096 11 6 -1.6717 4.6528 7.2442 12 6 -1.8101 5.1838 8.5148 13 6 -1.1676 6.3620 8.8514 14 6 -0.3802 7.0112 7.9225 15 6 -0.2323 6.4777 6.6435 16 8 0.8120 6.6650 4.2802 17 8 1.3229 8.4209 5.9250 18 6 2.1231 2.6834 3.5637 19 6 2.4827 2.0622 2.3838 20 6 2.0323 -0.7103 -1.2305 21 8 2.7333 -0.1177 -2.0331 22 8 1.7378 -1.8776 -1.4236 23 1 -0.3634 0.5139 -0.8899 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5137 0.8901 26 1 1.8934 -0.5139 0.8899 27 1 1.6053 1.9816 -0.8417 28 1 3.1263 1.4439 -0.0897 29 1 -0.2176 2.8317 0.5112 30 1 -0.8688 3.9424 2.6085 31 1 1.1364 3.9539 5.6103 32 1 -0.7450 5.5103 4.1911 33 1 -1.5471 4.0163 4.7323 34 1 -2.1793 3.7354 6.9853 35 1 -2.4254 4.6790 9.2448 36 1 -1.2824 6.7741 9.8430 37 1 0.1206 7.9310 8.1862 38 1 1.3809 7.1867 3.6978 39 1 1.8498 8.7982 5.2073 40 1 2.7809 2.6412 4.4192 41 1 3.4225 1.5344 2.3168 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018336321.mol2 42 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 23:51:05 Heat of formation + Delta-G solvation = 11.229970 kcal Electronic energy + Delta-G solvation = -25365.228886 eV Core-core repulsion = 21444.375861 eV Total energy + Delta-G solvation = -3920.853025 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.150 amu Computer time = 1.24 seconds Orbital eigenvalues (eV) -41.39617 -40.71174 -39.83747 -37.81836 -35.34331 -34.89056 -33.29099 -32.28980 -32.07059 -31.66601 -31.14043 -30.62766 -27.90976 -26.69449 -24.20180 -24.13262 -23.71437 -22.46413 -21.89240 -19.67804 -19.08234 -18.01786 -17.25745 -17.02757 -16.92452 -16.30236 -16.21921 -15.95819 -15.63374 -15.54494 -15.36296 -15.05649 -14.71441 -14.59687 -14.39556 -14.24215 -14.12091 -13.93324 -13.69729 -13.40663 -13.17215 -13.01129 -12.57389 -12.54542 -12.28317 -12.04758 -11.81052 -11.04087 -10.56370 -10.52091 -10.36064 -10.26987 -10.19579 -10.04602 -9.63641 -9.49435 -9.39059 -8.39836 -6.15072 -2.33129 -0.50961 -0.26472 0.23959 0.25165 1.68773 2.24961 2.52631 2.82854 3.04906 3.08223 3.52485 3.57270 3.61602 3.72414 3.80246 3.83657 3.97255 4.02630 4.06347 4.13458 4.20882 4.26526 4.34819 4.42166 4.57657 4.64751 4.67652 4.74903 4.84568 4.88214 4.92833 4.95169 4.97384 4.99625 5.06260 5.11022 5.25553 5.32482 5.36785 5.38848 5.54908 5.69709 5.91534 7.03193 7.37914 8.03247 8.33486 Molecular weight = 301.15amu Principal moments of inertia in cm(-1) A = 0.027152 B = 0.002881 C = 0.002722 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1030.989931 B = 9716.329716 C =10283.499535 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.120 4.120 2 C -0.135 4.135 3 C -0.057 4.057 4 C -0.042 4.042 5 C -0.093 4.093 6 C -0.120 4.120 7 C 0.191 3.809 8 N -0.525 5.525 9 C 0.136 3.864 10 C -0.121 4.121 11 C -0.037 4.037 12 C -0.089 4.089 13 C -0.043 4.043 14 C -0.143 4.143 15 C 0.310 3.690 16 O -0.865 6.865 17 O -1.026 7.026 18 C -0.120 4.120 19 C -0.099 4.099 20 C 0.469 3.531 21 O -0.735 6.735 22 O -0.744 6.744 23 H 0.044 0.956 24 H 0.042 0.958 25 H 0.091 0.909 26 H 0.078 0.922 27 H 0.066 0.934 28 H 0.061 0.939 29 H 0.149 0.851 30 H 0.162 0.838 31 H 0.420 0.580 32 H 0.114 0.886 33 H 0.174 0.826 34 H 0.220 0.780 35 H 0.212 0.788 36 H 0.200 0.800 37 H 0.140 0.860 38 H 0.273 0.727 39 H 0.256 0.744 40 H 0.163 0.837 41 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.532 3.730 29.697 34.687 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 -0.177 4.177 2 C -0.156 4.156 3 C -0.094 4.094 4 C -0.042 4.042 5 C -0.112 4.112 6 C -0.139 4.139 7 C 0.077 3.923 8 N -0.165 5.165 9 C 0.014 3.986 10 C -0.122 4.122 11 C -0.055 4.055 12 C -0.106 4.106 13 C -0.060 4.060 14 C -0.161 4.161 15 C 0.300 3.700 16 O -0.681 6.681 17 O -0.844 6.844 18 C -0.139 4.139 19 C -0.118 4.118 20 C 0.309 3.691 21 O -0.653 6.653 22 O -0.663 6.663 23 H 0.063 0.937 24 H 0.062 0.938 25 H 0.110 0.890 26 H 0.097 0.903 27 H 0.085 0.915 28 H 0.079 0.921 29 H 0.166 0.834 30 H 0.180 0.820 31 H 0.258 0.742 32 H 0.130 0.870 33 H 0.190 0.810 34 H 0.237 0.763 35 H 0.229 0.771 36 H 0.217 0.783 37 H 0.157 0.843 38 H 0.104 0.896 39 H 0.083 0.917 40 H 0.180 0.820 41 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges -18.420 3.127 30.403 35.686 hybrid contribution 2.572 1.866 -2.019 3.765 sum -15.849 4.993 28.384 32.890 Atomic orbital electron populations 1.21564 0.92436 1.01527 1.02160 1.21872 0.98896 0.95422 0.99375 1.20351 1.01041 0.93851 0.94186 1.20416 0.94570 0.94070 0.95162 1.21286 0.95706 0.95516 0.98700 1.21295 1.01203 1.00193 0.91204 1.18295 0.94395 0.93068 0.86503 1.45889 1.19687 1.39386 1.11575 1.21454 0.86196 0.96898 0.94054 1.20602 1.00348 0.91525 0.99739 1.22074 0.93310 1.00074 0.90025 1.22350 0.97148 0.93880 0.97204 1.21935 0.91259 0.94343 0.98508 1.21998 1.01234 1.03865 0.89007 1.28798 0.84607 0.85174 0.71390 1.93168 1.64659 1.65301 1.44995 1.93406 1.72753 1.73159 1.45113 1.21276 0.95122 0.97675 0.99812 1.21241 1.00334 0.98624 0.91620 1.19377 0.78679 0.85031 0.86027 1.90579 1.48831 1.72797 1.53076 1.90576 1.68997 1.24057 1.82694 0.93657 0.93848 0.88991 0.90333 0.91528 0.92069 0.83357 0.82041 0.74221 0.87010 0.80980 0.76347 0.77143 0.78313 0.84271 0.89588 0.91674 0.81960 0.83890 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.12 -4.31 8.68 71.98 0.62 -3.69 16 2 C -0.14 -5.96 2.79 -11.54 -0.03 -5.99 16 3 C -0.06 -2.12 4.18 29.85 0.12 -1.99 16 4 C -0.04 -1.09 4.71 -19.84 -0.09 -1.19 16 5 C -0.09 -1.95 7.97 22.25 0.18 -1.78 16 6 C -0.12 -1.96 9.31 22.40 0.21 -1.76 16 7 C 0.19 3.07 6.65 38.21 0.25 3.32 16 8 N -0.53 -6.79 4.95 -343.12 -1.70 -8.49 16 9 C 0.14 1.54 4.08 85.63 0.35 1.88 16 10 C -0.12 -1.28 5.28 -19.65 -0.10 -1.38 16 11 C -0.04 0.10 9.66 22.24 0.21 0.32 16 12 C -0.09 0.44 10.04 22.33 0.22 0.67 16 13 C -0.04 -0.09 10.03 22.24 0.22 0.13 16 14 C -0.14 -2.58 9.75 22.48 0.22 -2.36 16 15 C 0.31 7.85 9.76 22.83 0.22 8.07 16 16 O -0.87 -40.99 13.35 -127.47 -1.70 -42.69 16 17 O -1.03 -64.49 17.25 -127.47 -2.20 -66.69 16 18 C -0.12 -2.00 9.90 22.40 0.22 -1.78 16 19 C -0.10 -2.18 9.69 22.25 0.22 -1.96 16 20 C 0.47 29.69 7.39 71.24 0.53 30.22 16 21 O -0.73 -51.23 16.82 19.03 0.32 -50.92 16 22 O -0.74 -52.77 17.83 19.04 0.34 -52.43 16 23 H 0.04 1.64 8.14 -2.39 -0.02 1.62 16 24 H 0.04 1.68 8.09 -2.39 -0.02 1.66 16 25 H 0.09 2.37 6.28 -2.39 -0.01 2.36 16 26 H 0.08 3.24 8.14 -2.39 -0.02 3.22 16 27 H 0.07 2.60 8.08 -2.39 -0.02 2.58 16 28 H 0.06 2.49 7.90 -2.39 -0.02 2.47 16 29 H 0.15 2.84 8.04 -2.91 -0.02 2.81 16 30 H 0.16 1.80 6.73 -2.91 -0.02 1.78 16 31 H 0.42 4.66 8.48 -92.71 -0.79 3.87 16 32 H 0.11 2.57 5.59 -2.39 -0.01 2.55 16 33 H 0.17 -0.15 7.81 -2.39 -0.02 -0.17 16 34 H 0.22 -2.76 8.03 -2.91 -0.02 -2.79 16 35 H 0.21 -3.01 8.06 -2.91 -0.02 -3.04 16 36 H 0.20 -1.04 8.06 -2.91 -0.02 -1.07 16 37 H 0.14 3.56 7.77 -2.91 -0.02 3.54 16 38 H 0.27 14.66 8.90 -74.06 -0.66 14.00 16 39 H 0.26 16.53 8.90 -74.06 -0.66 15.87 16 40 H 0.16 1.81 8.06 -2.91 -0.02 1.79 16 41 H 0.14 3.00 8.06 -2.91 -0.02 2.98 16 Total: -1.00 -140.62 349.17 -3.79 -144.42 By element: Atomic # 1 Polarization: 58.48 SS G_CDS: -2.43 Total: 56.05 kcal Atomic # 6 Polarization: 17.17 SS G_CDS: 3.58 Total: 20.74 kcal Atomic # 7 Polarization: -6.79 SS G_CDS: -1.70 Total: -8.49 kcal Atomic # 8 Polarization: -209.48 SS G_CDS: -3.24 Total: -212.72 kcal Total: -140.62 -3.79 -144.42 kcal The number of atoms in the molecule is 41 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. REAL300018336321.mol2 42 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 155.645 kcal (2) G-P(sol) polarization free energy of solvation -140.625 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 15.020 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.790 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -144.415 kcal (6) G-S(sol) free energy of system = (1) + (5) 11.230 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.24 seconds