Wall clock time and date at job start Fri Jan 17 2020 01:18:01 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 O 2 2 C 1.21921 * 1 3 3 O 1.21925 * 120.00029 * 2 1 4 4 C 1.50700 * 120.00079 * 180.02562 * 2 1 3 5 5 N 1.46899 * 109.47319 * 210.00198 * 4 2 1 6 6 H 1.00895 * 109.47452 * 184.99831 * 5 4 2 7 7 H 1.00901 * 109.46426 * 304.99646 * 5 4 2 8 8 C 1.46896 * 109.47096 * 64.99379 * 5 4 2 9 9 C 1.50704 * 109.46921 * 180.02562 * 8 5 4 10 10 C 1.38374 * 119.87341 * 269.72778 * 9 8 5 11 11 C 1.37979 * 120.11634 * 179.76855 * 10 9 8 12 12 C 1.39393 * 119.87885 * 0.52343 * 11 10 9 13 Xx 1.56998 * 120.12309 * 179.70240 * 12 11 10 14 13 O 1.41993 * 120.00087 * 180.02562 * 13 12 11 15 14 O 1.42005 * 119.99804 * 0.03167 * 13 12 11 16 15 C 1.39392 * 119.75594 * 359.73003 * 12 11 10 17 16 C 1.37972 * 119.87548 * 359.97438 * 16 12 11 18 17 C 1.50696 * 109.47296 * 89.99659 * 4 2 1 19 18 C 1.38325 * 119.87826 * 260.00423 * 18 4 2 20 19 C 1.38018 * 120.11856 * 180.02562 * 19 18 4 21 20 C 1.39336 * 119.88184 * 359.97438 * 20 19 18 22 21 C 1.48385 * 120.12611 * 179.97438 * 21 20 19 23 22 C 1.39336 * 120.12611 * 180.02562 * 22 21 20 24 23 C 1.38018 * 119.88184 * 180.02562 * 23 22 21 25 24 C 1.38325 * 120.11852 * 359.97438 * 24 23 22 26 25 C 1.38323 * 120.24425 * 0.26101 * 25 24 23 27 26 C 1.38017 * 120.11916 * 359.48375 * 26 25 24 28 27 C 1.39348 * 119.75465 * 0.25348 * 21 20 19 29 28 C 1.38012 * 119.87390 * 359.49361 * 28 21 20 30 29 H 1.09008 * 109.46794 * 329.99794 * 4 2 1 31 30 H 1.09001 * 109.47671 * 300.00411 * 8 5 4 32 31 H 1.08997 * 109.47383 * 60.00597 * 8 5 4 33 32 H 1.07989 * 119.94189 * 0.02562 * 10 9 8 34 33 H 1.08007 * 120.05989 * 180.23625 * 11 10 9 35 34 H 0.96702 * 114.00146 * 179.97438 * 14 13 12 36 35 H 0.96705 * 113.99911 * 179.97438 * 15 13 12 37 36 H 1.07998 * 120.05843 * 180.02562 * 16 12 11 38 37 H 1.08006 * 119.93599 * 180.02562 * 17 16 12 39 38 H 1.07998 * 119.94059 * 359.97438 * 19 18 4 40 39 H 1.08004 * 120.06312 * 179.97438 * 20 19 18 41 40 H 1.08004 * 120.05503 * 0.02562 * 23 22 21 42 41 H 1.07997 * 119.94085 * 180.02562 * 24 23 22 43 42 H 1.08002 * 119.87397 * 179.97438 * 25 24 23 44 43 H 1.07998 * 119.93885 * 179.74853 * 26 25 24 45 44 H 1.08001 * 120.05836 * 180.24189 * 27 26 25 46 45 H 1.08003 * 120.05757 * 179.74578 * 28 21 20 47 46 H 1.08005 * 119.93908 * 180.25699 * 29 28 21 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 3.2563 -1.1298 0.6920 6 1 3.7959 -1.9793 0.6205 7 1 3.7667 -0.3703 0.2669 8 6 3.0110 -0.8232 2.1075 9 6 4.3278 -0.6427 2.8179 10 6 4.9489 -1.7309 3.4052 11 6 6.1569 -1.5723 4.0527 12 6 6.7462 -0.3110 4.1241 13 8 8.7150 1.1632 4.9370 14 8 8.7596 -1.2387 5.4644 15 6 6.1135 0.7825 3.5352 16 6 4.9087 0.6113 2.8849 17 6 2.2238 -1.7395 -1.4215 18 6 1.4139 -2.6988 -2.0022 19 6 1.6397 -3.1008 -3.3030 20 6 2.6855 -2.5381 -4.0319 21 6 2.9336 -2.9666 -5.4307 22 6 3.9797 -2.4043 -6.1593 23 6 4.2055 -2.8063 -7.4602 24 6 3.3959 -3.7660 -8.0406 25 6 2.3529 -4.3240 -7.3236 26 6 2.1214 -3.9332 -6.0203 27 6 3.5013 -1.5756 -3.4403 28 6 3.2631 -1.1773 -2.1406 29 1 1.3836 -2.0650 0.5130 30 1 2.4281 0.0946 2.1849 31 1 2.4595 -1.6436 2.5668 32 1 4.4893 -2.7067 3.3531 33 1 6.6428 -2.4230 4.5075 34 1 9.5564 1.1799 5.4132 35 1 9.5978 -1.0247 5.8966 36 1 6.5659 1.7618 3.5871 37 1 4.4178 1.4579 2.4279 38 1 0.6038 -3.1346 -1.4363 39 1 1.0070 -3.8502 -3.7554 40 1 4.6126 -1.6553 -5.7068 41 1 5.0163 -2.3714 -8.0257 42 1 3.5759 -4.0773 -9.0590 43 1 1.7214 -5.0700 -7.7829 44 1 1.3092 -4.3725 -5.4600 45 1 4.3158 -1.1392 -3.9994 46 1 3.8921 -0.4283 -1.6825 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018613177.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 01:18:01 Heat of formation + Delta-G solvation = 118.800279 kcal Electronic energy + Delta-G solvation = -30874.092318 eV Core-core repulsion = 26431.343591 eV Total energy + Delta-G solvation = -4442.748727 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.158 amu Computer time = 1.50 seconds Orbital eigenvalues (eV) -42.62699 -41.08032 -40.48722 -39.09694 -38.64955 -35.20547 -34.57151 -33.26026 -32.97989 -32.95797 -32.60977 -32.51296 -31.51348 -30.68675 -27.84694 -26.94698 -24.58849 -24.44716 -24.20316 -22.88918 -22.51296 -21.89206 -21.03299 -19.55230 -19.21739 -18.33133 -17.70408 -17.00599 -16.98381 -16.96250 -16.47608 -16.44364 -16.24564 -15.92200 -15.72501 -15.45181 -15.32640 -15.27605 -15.17518 -15.01297 -14.86480 -14.79504 -14.48345 -14.36424 -13.98969 -13.79144 -13.67806 -13.53273 -13.35855 -12.70272 -12.61006 -12.40620 -12.03552 -11.63638 -11.40274 -11.29441 -10.98291 -10.89323 -10.80896 -10.59216 -10.42343 -10.29115 -10.01967 -9.95302 -9.90674 -8.97335 -6.67063 -2.93268 -0.98363 -0.45552 -0.44991 0.34759 0.45047 0.72153 1.06543 1.82701 2.38257 2.53512 2.68140 2.71174 2.96788 3.04756 3.05846 3.17152 3.25353 3.35902 3.49140 3.59410 3.67439 3.81950 3.88125 3.89005 4.03363 4.10060 4.18251 4.19287 4.25208 4.29537 4.33882 4.38518 4.44413 4.47886 4.50607 4.52732 4.61676 4.72665 4.76703 4.82379 4.94592 4.97385 4.98292 5.11961 5.25051 5.27544 5.33716 5.53188 5.58337 5.71686 5.85048 6.03590 6.29598 6.47834 7.84769 7.99083 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.482 3.518 3 O -0.697 6.697 4 C 0.040 3.960 5 N -0.472 5.472 6 H 0.447 0.553 7 H 0.432 0.568 8 C 0.050 3.950 9 C -0.104 4.104 10 C -0.006 4.006 11 C -0.108 4.108 12 C 0.334 3.666 13 O -0.750 6.750 14 O -0.738 6.738 15 C -0.115 4.115 16 C -0.026 4.026 17 C -0.113 4.113 18 C -0.090 4.090 19 C -0.119 4.119 20 C -0.043 4.043 21 C -0.069 4.069 22 C -0.120 4.120 23 C -0.129 4.129 24 C -0.127 4.127 25 C -0.129 4.129 26 C -0.121 4.121 27 C -0.116 4.116 28 C -0.110 4.110 29 H 0.177 0.823 30 H 0.128 0.872 31 H 0.192 0.808 32 H 0.237 0.763 33 H 0.182 0.818 34 H 0.334 0.666 35 H 0.335 0.665 36 H 0.169 0.831 37 H 0.197 0.803 38 H 0.147 0.853 39 H 0.139 0.861 40 H 0.140 0.860 41 H 0.140 0.860 42 H 0.138 0.862 43 H 0.140 0.860 44 H 0.138 0.862 45 H 0.142 0.858 46 H 0.151 0.849 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.483 -11.706 -1.542 11.900 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 -0.621 6.621 2 C 0.317 3.683 3 O -0.613 6.613 4 C -0.067 4.067 5 N 0.031 4.969 6 H 0.284 0.716 7 H 0.267 0.733 8 C -0.072 4.072 9 C -0.105 4.105 10 C -0.023 4.023 11 C -0.125 4.125 12 C 0.328 3.672 13 O -0.582 6.582 14 O -0.570 6.570 15 C -0.133 4.133 16 C -0.043 4.043 17 C -0.114 4.114 18 C -0.109 4.109 19 C -0.137 4.137 20 C -0.043 4.043 21 C -0.069 4.069 22 C -0.137 4.137 23 C -0.147 4.147 24 C -0.145 4.145 25 C -0.147 4.147 26 C -0.139 4.139 27 C -0.134 4.134 28 C -0.128 4.128 29 H 0.194 0.806 30 H 0.146 0.854 31 H 0.209 0.791 32 H 0.253 0.747 33 H 0.199 0.801 34 H 0.168 0.832 35 H 0.171 0.829 36 H 0.186 0.814 37 H 0.214 0.786 38 H 0.165 0.835 39 H 0.157 0.843 40 H 0.157 0.843 41 H 0.158 0.842 42 H 0.155 0.845 43 H 0.157 0.843 44 H 0.156 0.844 45 H 0.160 0.840 46 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges -0.394 -11.493 -2.136 11.697 hybrid contribution 2.811 0.754 0.857 3.034 sum 2.416 -10.740 -1.279 11.082 Atomic orbital electron populations 1.90884 1.19781 1.89803 1.61632 1.18542 0.86336 0.86776 0.76617 1.90811 1.73231 1.34677 1.62599 1.23096 0.84872 1.05879 0.92816 1.43848 1.16358 1.21999 1.14678 0.71598 0.73252 1.22551 0.95237 1.11971 0.77464 1.20127 0.96059 0.93341 1.00932 1.21890 0.87006 1.02541 0.90845 1.22144 0.94574 0.95441 1.00337 1.29094 0.50582 0.95964 0.91543 1.93390 1.41540 1.43752 1.79521 1.93364 1.41854 1.40963 1.80848 1.21907 0.93990 1.00765 0.96612 1.21690 0.88160 1.00395 0.94091 1.19400 0.98539 0.98821 0.94620 1.21150 0.98465 0.95920 0.95339 1.21459 0.97292 1.00534 0.94425 1.19061 0.96042 0.96745 0.92493 1.18994 0.96929 0.97797 0.93176 1.21510 0.97419 1.00021 0.94793 1.21430 1.00264 0.97646 0.95355 1.21593 0.95290 0.96699 1.00936 1.21425 0.98248 1.00496 0.94511 1.21518 0.99539 0.97053 0.95751 1.21417 0.99926 0.96641 0.95405 1.21115 0.98230 0.98660 0.94824 0.80570 0.85369 0.79107 0.74668 0.80054 0.83159 0.82949 0.81424 0.78587 0.83515 0.84301 0.84262 0.84225 0.84450 0.84265 0.84445 0.84009 0.83157 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 O -0.71 -16.79 18.00 19.05 0.34 -16.44 16 2 C 0.48 4.18 6.08 71.24 0.43 4.61 16 3 O -0.70 -9.56 16.47 19.04 0.31 -9.25 16 4 C 0.04 -0.54 2.51 43.42 0.11 -0.43 16 5 N -0.47 13.56 1.28 -503.38 -0.64 12.92 16 6 H 0.45 -17.79 8.59 -89.70 -0.77 -18.56 16 7 H 0.43 -11.87 6.46 -89.69 -0.58 -12.45 16 8 C 0.05 -1.47 5.21 85.56 0.45 -1.02 16 9 C -0.10 2.99 5.36 -19.80 -0.11 2.88 16 10 C -0.01 0.17 9.68 22.24 0.22 0.39 16 11 C -0.11 1.82 9.75 22.49 0.22 2.04 16 12 C 0.33 -1.98 9.80 22.83 0.22 -1.75 16 13 O -0.75 -13.99 17.25 -127.47 -2.20 -16.19 16 14 O -0.74 -12.25 17.25 -127.47 -2.20 -14.45 16 15 C -0.12 1.39 9.75 22.48 0.22 1.61 16 16 C -0.03 0.56 9.68 22.24 0.22 0.78 16 17 C -0.11 1.03 4.84 -19.83 -0.10 0.93 16 18 C -0.09 0.56 9.65 22.24 0.21 0.77 16 19 C -0.12 0.43 9.43 22.48 0.21 0.64 16 20 C -0.04 0.09 5.88 -20.04 -0.12 -0.03 16 21 C -0.07 0.00 5.88 -20.04 -0.12 -0.12 16 22 C -0.12 0.12 9.43 22.48 0.21 0.33 16 23 C -0.13 0.16 10.03 22.24 0.22 0.38 16 24 C -0.13 0.14 10.04 22.31 0.22 0.36 16 25 C -0.13 0.13 10.03 22.24 0.22 0.35 16 26 C -0.12 0.07 9.43 22.48 0.21 0.28 16 27 C -0.12 0.62 9.43 22.48 0.21 0.83 16 28 C -0.11 1.02 9.28 22.24 0.21 1.23 16 29 H 0.18 -3.45 7.94 -2.38 -0.02 -3.47 16 30 H 0.13 -2.69 6.67 -2.39 -0.02 -2.70 16 31 H 0.19 -7.20 8.05 -2.39 -0.02 -7.22 16 32 H 0.24 -9.52 8.06 -2.92 -0.02 -9.55 16 33 H 0.18 -2.67 7.77 -2.91 -0.02 -2.69 16 34 H 0.33 5.25 8.90 -74.06 -0.66 4.59 16 35 H 0.34 4.76 8.90 -74.05 -0.66 4.10 16 36 H 0.17 -1.28 7.77 -2.91 -0.02 -1.30 16 37 H 0.20 -4.65 8.06 -2.91 -0.02 -4.67 16 38 H 0.15 -1.33 8.03 -2.91 -0.02 -1.35 16 39 H 0.14 -0.81 6.21 -2.91 -0.02 -0.83 16 40 H 0.14 -0.71 6.21 -2.91 -0.02 -0.73 16 41 H 0.14 -0.70 8.06 -2.91 -0.02 -0.72 16 42 H 0.14 -0.63 8.06 -2.91 -0.02 -0.66 16 43 H 0.14 -0.65 8.06 -2.91 -0.02 -0.67 16 44 H 0.14 -0.57 6.21 -2.91 -0.02 -0.59 16 45 H 0.14 -1.14 6.21 -2.91 -0.02 -1.16 16 46 H 0.15 -2.33 6.73 -2.91 -0.02 -2.35 16 Total: 0.00 -87.54 392.37 -3.80 -91.34 By element: Atomic # 1 Polarization: -59.99 SS G_CDS: -3.00 Total: -62.99 kcal Atomic # 6 Polarization: 11.48 SS G_CDS: 3.58 Total: 15.06 kcal Atomic # 7 Polarization: 13.56 SS G_CDS: -0.64 Total: 12.92 kcal Atomic # 8 Polarization: -52.59 SS G_CDS: -3.74 Total: -56.33 kcal Total: -87.54 -3.80 -91.34 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. REAL300018613177.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 210.138 kcal (2) G-P(sol) polarization free energy of solvation -87.536 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 122.601 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.801 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.338 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.800 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.50 seconds