Wall clock time and date at job start Mon Jan 13 2020 19:49:08 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 1.21278 * 1 3 3 C 1.50701 * 120.00535 * 2 1 4 4 C 1.53003 * 109.46729 * 0.02562 * 3 2 1 5 5 C 1.50701 * 109.46729 * 179.97438 * 4 3 2 6 6 C 1.38065 * 120.14523 * 265.02057 * 5 4 3 7 7 C 1.38392 * 120.05899 * 179.97438 * 6 5 4 8 8 C 1.38377 * 120.38024 * 359.50305 * 7 6 5 9 9 C 1.37984 * 120.06821 * 0.78800 * 8 7 6 10 10 C 1.39094 * 120.14304 * 85.00471 * 5 4 3 11 Xx 1.57022 * 132.97244 * 0.03959 * 10 5 4 12 11 O 1.41999 * 126.48057 * 359.97438 * 11 10 5 13 12 O 1.42106 * 107.04126 * 179.72191 * 11 10 5 14 13 C 1.42657 * 108.78440 * 0.25976 * 13 11 10 15 14 N 1.34781 * 119.99425 * 180.02562 * 2 1 3 16 15 C 1.46494 * 120.00512 * 359.97438 * 15 2 1 17 16 C 1.50703 * 112.84876 * 50.33063 * 16 15 2 18 17 N 1.32106 * 126.53108 * 134.35074 * 17 16 15 19 18 N 1.28943 * 107.63988 * 179.87538 * 18 17 16 20 19 N 1.28784 * 108.89113 * 0.40212 * 19 18 17 21 20 N 1.28938 * 108.89661 * 359.75151 * 20 19 18 22 21 C 1.53786 * 113.61455 * 279.14265 * 16 15 2 23 22 C 1.54051 * 86.98351 * 270.83482 * 22 16 15 24 23 C 1.53776 * 113.61764 * 181.53250 * 16 15 2 25 24 H 1.09001 * 109.46815 * 240.00410 * 3 2 1 26 25 H 1.08993 * 109.47283 * 120.00016 * 3 2 1 27 26 H 1.08997 * 109.47152 * 59.99763 * 4 3 2 28 27 H 1.09001 * 109.46860 * 299.99676 * 4 3 2 29 28 H 1.07997 * 119.97015 * 0.02562 * 6 5 4 30 29 H 1.08001 * 119.81115 * 180.02562 * 7 6 5 31 30 H 1.07994 * 119.96292 * 179.89089 * 8 7 6 32 31 H 0.96700 * 114.00257 * 179.71432 * 12 11 10 33 32 H 1.09000 * 109.50117 * 119.99170 * 14 13 11 34 33 H 1.08999 * 109.50290 * 240.05980 * 14 13 11 35 34 H 0.96998 * 119.99550 * 179.97438 * 15 2 1 36 35 H 1.09004 * 113.61388 * 25.42807 * 22 16 15 37 36 H 1.09001 * 113.61685 * 156.33050 * 22 16 15 38 37 H 1.08998 * 113.62085 * 220.02107 * 23 22 16 39 38 H 1.09004 * 113.68925 * 89.12630 * 23 22 16 40 39 H 1.09004 * 113.61544 * 203.66447 * 24 16 15 41 40 H 1.08999 * 113.61344 * 334.48552 * 24 16 15 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3050 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7258 3.7730 0.0013 6 6 1.9828 4.4247 1.1910 7 6 2.6755 5.6228 1.1896 8 6 3.1237 6.1706 0.0005 9 6 2.8675 5.5313 -1.1951 10 6 2.1657 4.3262 -1.1967 11 8 1.4167 2.6882 -3.1689 12 8 2.6943 4.8570 -3.4840 13 6 3.1994 5.8755 -2.6223 14 7 1.8866 -1.1673 -0.0005 15 6 1.1541 -2.4360 -0.0005 16 6 0.0933 -2.4992 -1.0691 17 7 -0.1369 -3.5085 -1.8898 18 7 -1.1245 -3.1768 -2.6496 19 7 -1.5123 -1.9897 -2.3350 20 7 -0.7796 -1.5537 -1.3677 21 6 0.6527 -2.8578 1.3908 22 6 2.0035 -3.5765 1.5700 23 6 2.0658 -3.6738 0.0365 24 1 2.5930 1.3627 -0.8900 25 1 2.5930 1.3627 0.8899 26 1 0.3458 2.4101 0.8908 27 1 0.3452 2.4105 -0.8892 28 1 1.6438 3.9987 2.1237 29 1 2.8748 6.1289 2.1226 30 1 3.6621 7.1067 0.0071 31 1 1.4480 2.5848 -4.1299 32 1 4.2810 5.9461 -2.7373 33 1 2.7429 6.8308 -2.8814 34 1 2.8566 -1.1673 -0.0009 35 1 0.5073 -2.0215 2.0746 36 1 -0.2013 -3.5345 1.3605 37 1 1.9212 -4.5437 2.0659 38 1 2.7817 -2.9455 1.9995 39 1 1.5975 -4.5732 -0.3633 40 1 3.0600 -3.4962 -0.3735 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019868932.mol2 41 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 19:49:08 Heat of formation + Delta-G solvation = 158.897318 kcal Electronic energy + Delta-G solvation = -28179.702810 eV Core-core repulsion = 24038.467911 eV Total energy + Delta-G solvation = -4141.234899 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 5.05 seconds Orbital eigenvalues (eV) -43.30548 -41.33547 -40.90809 -39.05263 -36.51389 -34.99807 -34.10938 -33.03934 -32.73689 -31.98856 -31.78340 -30.93978 -26.90952 -26.77065 -26.71156 -25.47320 -22.89038 -22.74748 -22.35148 -21.92163 -21.22375 -19.96975 -18.18690 -17.43006 -17.28352 -17.09860 -16.69154 -16.07554 -16.03479 -15.99638 -15.80997 -15.50407 -15.49930 -14.94020 -14.61844 -14.53793 -14.23029 -14.07020 -13.95977 -13.54115 -13.34614 -13.22520 -13.06204 -12.49436 -12.44164 -12.16996 -12.05277 -11.80618 -11.47556 -11.46920 -11.03926 -10.90640 -10.71233 -10.56808 -10.54734 -10.27095 -10.03579 -9.99035 -9.95653 -9.71344 -6.91479 -2.87173 -0.59416 -0.34623 1.84605 2.02800 2.11603 2.24116 2.50882 2.72876 2.94550 3.30276 3.44307 3.52598 3.64966 3.73044 3.75422 3.82326 3.91885 3.96436 4.12166 4.22470 4.38090 4.41642 4.44992 4.52229 4.57225 4.69928 4.71621 4.83979 4.84431 4.94976 4.96435 4.98259 5.05573 5.08662 5.15160 5.28431 5.31330 5.38481 5.51020 5.73899 5.84073 6.02421 6.23552 6.43582 6.76162 7.61377 9.15184 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.016920 B = 0.003838 C = 0.003413 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1654.436682 B = 7293.116712 C = 8202.743035 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.518 6.518 2 C 0.481 3.519 3 C -0.115 4.115 4 C -0.066 4.066 5 C -0.080 4.080 6 C -0.058 4.058 7 C -0.056 4.056 8 C -0.066 4.066 9 C -0.075 4.075 10 C 0.259 3.741 11 O -0.691 6.691 12 O -0.547 6.547 13 C 0.073 3.927 14 N -0.701 5.701 15 C 0.241 3.759 16 C 0.054 3.946 17 N -0.402 5.402 18 N -0.233 5.233 19 N -0.250 5.250 20 N -0.346 5.346 21 C -0.130 4.130 22 C -0.101 4.101 23 C -0.122 4.122 24 H 0.073 0.927 25 H 0.152 0.848 26 H 0.115 0.885 27 H 0.038 0.962 28 H 0.210 0.790 29 H 0.219 0.781 30 H 0.216 0.784 31 H 0.332 0.668 32 H 0.089 0.911 33 H 0.085 0.915 34 H 0.415 0.585 35 H 0.072 0.928 36 H 0.053 0.947 37 H 0.091 0.909 38 H 0.117 0.883 39 H 0.078 0.922 40 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.818 21.476 22.214 36.707 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 -0.390 6.390 2 C 0.266 3.734 3 C -0.154 4.154 4 C -0.103 4.103 5 C -0.081 4.081 6 C -0.075 4.075 7 C -0.073 4.073 8 C -0.083 4.083 9 C -0.075 4.075 10 C 0.251 3.749 11 O -0.521 6.521 12 O -0.494 6.494 13 C -0.008 4.008 14 N -0.357 5.357 15 C 0.150 3.850 16 C -0.230 4.230 17 N -0.268 5.268 18 N -0.224 5.224 19 N -0.243 5.243 20 N -0.209 5.209 21 C -0.170 4.170 22 C -0.138 4.138 23 C -0.160 4.160 24 H 0.092 0.908 25 H 0.169 0.831 26 H 0.134 0.866 27 H 0.056 0.944 28 H 0.227 0.773 29 H 0.236 0.764 30 H 0.233 0.767 31 H 0.166 0.834 32 H 0.107 0.893 33 H 0.103 0.897 34 H 0.252 0.748 35 H 0.091 0.909 36 H 0.072 0.928 37 H 0.110 0.890 38 H 0.135 0.865 39 H 0.096 0.904 40 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 18.031 21.394 21.991 35.587 hybrid contribution -0.177 -0.987 -2.563 2.752 sum 17.854 20.407 19.429 33.357 Atomic orbital electron populations 1.90948 1.15191 1.87257 1.45636 1.21280 0.88742 0.86457 0.76902 1.21563 0.98430 0.89583 1.05855 1.20309 0.96858 0.88567 1.04596 1.20931 1.00237 0.99665 0.87240 1.21975 0.97663 0.94852 0.92979 1.22319 0.91322 0.92974 1.00662 1.21765 0.99191 1.01497 0.85888 1.22974 0.96851 0.88644 0.99054 1.30238 1.07713 0.87899 0.49024 1.93450 1.83631 1.51732 1.23313 1.95093 1.79234 1.40854 1.34238 1.21000 1.00074 0.94453 0.85297 1.45427 1.09829 1.03573 1.76859 1.19245 0.89399 0.85899 0.90434 1.26328 1.02956 0.90515 1.03198 1.74432 1.14562 1.29389 1.08370 1.77812 1.10535 1.10267 1.23808 1.77981 1.25763 1.07179 1.13373 1.75182 1.06735 1.28363 1.10657 1.23211 0.98898 1.00112 0.94744 1.22838 0.95339 1.01739 0.93900 1.23135 0.98967 0.95349 0.98599 0.90842 0.83061 0.86639 0.94352 0.77294 0.76391 0.76722 0.83409 0.89326 0.89714 0.74778 0.90938 0.92787 0.89017 0.86469 0.90361 0.88901 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 -0.52 -27.40 12.44 -3.02 -0.04 -27.44 16 2 C 0.48 19.34 7.52 87.66 0.66 20.00 16 3 C -0.11 -3.18 5.68 29.85 0.17 -3.01 16 4 C -0.07 -1.86 4.62 29.85 0.14 -1.72 16 5 C -0.08 -1.47 5.16 -19.70 -0.10 -1.57 16 6 C -0.06 -0.21 9.68 22.27 0.22 0.01 16 7 C -0.06 0.17 10.04 22.34 0.22 0.39 16 8 C -0.07 -0.09 10.04 22.24 0.22 0.14 16 9 C -0.07 -1.16 6.31 -19.69 -0.12 -1.29 16 10 C 0.26 6.67 9.97 22.77 0.23 6.90 16 11 O -0.69 -37.39 17.75 -128.58 -2.28 -39.67 16 12 O -0.55 -22.84 15.05 -128.58 -1.94 -24.78 16 13 C 0.07 1.71 7.74 71.18 0.55 2.27 16 14 N -0.70 -25.43 5.21 -423.92 -2.21 -27.63 16 15 C 0.24 10.46 1.11 3.39 0.00 10.47 16 16 C 0.05 3.29 7.02 138.59 0.97 4.26 16 17 N -0.40 -26.57 11.68 -51.29 -0.60 -27.16 16 18 N -0.23 -16.75 13.47 37.02 0.50 -16.25 16 19 N -0.25 -18.53 13.47 37.02 0.50 -18.03 16 20 N -0.35 -24.05 8.85 -51.29 -0.45 -24.50 16 21 C -0.13 -4.79 7.43 31.21 0.23 -4.55 16 22 C -0.10 -2.52 8.00 31.21 0.25 -2.27 16 23 C -0.12 -4.14 7.22 31.12 0.22 -3.91 16 24 H 0.07 2.36 8.14 -2.39 -0.02 2.34 16 25 H 0.15 2.18 8.14 -2.39 -0.02 2.16 16 26 H 0.12 2.72 8.01 -2.39 -0.02 2.70 16 27 H 0.04 1.64 7.29 -2.39 -0.02 1.62 16 28 H 0.21 -0.75 8.06 -2.91 -0.02 -0.77 16 29 H 0.22 -2.88 8.06 -2.91 -0.02 -2.90 16 30 H 0.22 -1.63 8.06 -2.91 -0.02 -1.65 16 31 H 0.33 17.26 9.30 -74.06 -0.69 16.57 16 32 H 0.09 1.64 8.14 -2.39 -0.02 1.62 16 33 H 0.09 1.63 8.14 -2.39 -0.02 1.61 16 34 H 0.41 10.80 8.63 -92.71 -0.80 10.00 16 35 H 0.07 2.54 8.14 -2.38 -0.02 2.52 16 36 H 0.05 2.28 8.09 -2.39 -0.02 2.26 16 37 H 0.09 1.94 8.14 -2.39 -0.02 1.92 16 38 H 0.12 2.05 8.14 -2.38 -0.02 2.03 16 39 H 0.08 3.09 7.62 -2.38 -0.02 3.08 16 40 H 0.09 2.61 8.12 -2.39 -0.02 2.59 16 Total: -1.00 -127.23 343.70 -4.44 -131.67 By element: Atomic # 1 Polarization: 49.48 SS G_CDS: -1.79 Total: 47.69 kcal Atomic # 6 Polarization: 22.25 SS G_CDS: 3.87 Total: 26.11 kcal Atomic # 7 Polarization: -111.32 SS G_CDS: -2.26 Total: -113.58 kcal Atomic # 8 Polarization: -87.63 SS G_CDS: -4.25 Total: -91.89 kcal Total: -127.23 -4.44 -131.67 kcal The number of atoms in the molecule is 40 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. REAL300019868932.mol2 41 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 290.564 kcal (2) G-P(sol) polarization free energy of solvation -127.226 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 163.338 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.441 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -131.667 kcal (6) G-S(sol) free energy of system = (1) + (5) 158.897 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.05 seconds