Wall clock time and date at job start Fri Jan 17 2020 00:00:30 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 1.21924 * 1 3 3 O 1.21933 * 119.99855 * 2 1 4 4 C 1.50693 * 120.00532 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47001 * 29.99861 * 4 2 1 6 6 H 1.00904 * 109.47047 * 305.00436 * 5 4 2 7 7 H 1.00897 * 109.47196 * 185.00224 * 5 4 2 8 8 C 1.46902 * 109.47071 * 65.00156 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50701 * 109.47231 * 270.00085 * 4 2 1 19 18 C 1.36097 * 120.17198 * 99.99554 * 18 4 2 20 19 C 1.39380 * 120.99029 * 179.97438 * 19 18 4 21 20 C 1.36087 * 120.99386 * 0.04514 * 20 19 18 22 21 C 1.40541 * 119.65578 * 359.97438 * 21 20 19 23 22 C 1.40511 * 121.29046 * 179.97438 * 22 21 20 24 23 C 1.36124 * 119.65238 * 180.02562 * 23 22 21 25 24 C 1.39337 * 120.98922 * 0.02562 * 24 23 22 26 25 C 1.36128 * 120.98973 * 0.02562 * 25 24 23 27 26 C 1.40504 * 119.65116 * 359.68365 * 26 25 24 28 27 H 1.08997 * 109.47540 * 149.99589 * 4 2 1 29 28 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 30 29 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 31 30 H 1.08005 * 119.93680 * 359.97438 * 10 9 8 32 31 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 33 32 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 34 33 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 35 34 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 36 35 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 37 36 H 1.07997 * 119.50562 * 359.97438 * 19 18 4 38 37 H 1.07998 * 119.50201 * 180.02562 * 20 19 18 39 38 H 1.08009 * 120.17023 * 179.97438 * 21 20 19 40 39 H 1.07994 * 120.17206 * 359.97438 * 23 22 21 41 40 H 1.08003 * 119.50696 * 180.02562 * 24 23 22 42 41 H 1.07996 * 119.50276 * 179.97438 * 25 24 23 43 42 H 1.08001 * 120.17419 * 179.97438 * 26 25 24 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 1.8289 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 7 1.1789 -2.3285 -0.6935 6 1 0.2661 -2.3912 -0.2682 7 1 1.6450 -3.2206 -0.6227 8 6 1.0356 -1.9619 -2.1088 9 6 0.2217 -3.0122 -2.8198 10 6 -1.1549 -2.8891 -2.8869 11 6 -1.9049 -3.8475 -3.5371 12 6 -1.2734 -4.9415 -4.1264 13 8 -3.5342 -5.9117 -4.9380 14 8 -1.4753 -7.1489 -5.4670 15 6 0.1131 -5.0635 -4.0507 16 6 0.8536 -4.0967 -3.4022 17 6 2.2240 -1.7406 1.4200 18 6 1.4309 -2.6846 1.9964 19 6 1.6482 -3.1005 3.3088 20 6 2.6592 -2.5742 4.0525 21 6 3.4990 -1.5968 3.4916 22 6 4.5527 -1.0300 4.2284 23 6 5.3454 -0.0853 3.6522 24 6 5.1282 0.3305 2.3402 25 6 4.1166 -0.1956 1.5966 26 6 3.2812 -1.1775 2.1553 27 1 2.9252 -1.1744 -0.5144 28 1 2.0217 -1.8943 -2.5683 29 1 0.5322 -0.9982 -2.1853 30 1 -1.6431 -2.0412 -2.4296 31 1 -2.9793 -3.7506 -3.5885 32 1 -3.9690 -6.6330 -5.4131 33 1 -2.0794 -7.7686 -5.8987 34 1 0.6070 -5.9112 -4.5021 35 1 1.9283 -4.1882 -3.3462 36 1 0.6210 -3.1178 1.4284 37 1 1.0044 -3.8515 3.7423 38 1 2.8153 -2.9060 5.0684 39 1 4.7321 -1.3417 5.2467 40 1 6.1549 0.3485 4.2206 41 1 5.7716 1.0820 1.9070 42 1 3.9599 0.1367 0.5810 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018376506.mol2 43 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 00:00:30 Heat of formation + Delta-G solvation = 115.584489 kcal Electronic energy + Delta-G solvation = -28440.247332 eV Core-core repulsion = 24281.122917 eV Total energy + Delta-G solvation = -4159.124415 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.142 amu Computer time = 1.21 seconds Orbital eigenvalues (eV) -42.83292 -41.32388 -40.43897 -38.78820 -37.36783 -35.24448 -34.62335 -33.25010 -32.97011 -32.91748 -32.60551 -31.33810 -30.54828 -28.24414 -27.02669 -24.45918 -24.35987 -23.96183 -23.07602 -22.41325 -21.12455 -19.62911 -18.98973 -18.56543 -18.01282 -17.48355 -17.08042 -16.93603 -16.64047 -16.26775 -16.10307 -16.00839 -15.71176 -15.36694 -15.32302 -15.25125 -15.00985 -14.83119 -14.62593 -14.51907 -14.33993 -14.09742 -13.70987 -13.56409 -13.39564 -12.88439 -12.70364 -12.37003 -11.96641 -11.76214 -11.39838 -11.28974 -11.08182 -10.94915 -10.80995 -10.55600 -10.39850 -10.28559 -10.01016 -9.62613 -8.81537 -6.66487 -2.93181 -0.98729 -0.54018 -0.45103 0.00139 0.86039 1.02468 1.81103 1.97705 2.42224 2.57338 2.71053 2.90883 3.01328 3.06155 3.17748 3.24402 3.34370 3.48356 3.62133 3.76678 3.80425 3.89643 3.95085 4.03063 4.15188 4.19535 4.26267 4.27924 4.37284 4.40840 4.43608 4.47040 4.52741 4.54600 4.61233 4.73995 4.81314 4.95166 4.97911 5.07929 5.18430 5.25866 5.36525 5.60321 5.61339 5.81069 6.02364 6.30066 6.48315 7.83588 7.98690 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.486 3.514 3 O -0.692 6.692 4 C 0.035 3.965 5 N -0.472 5.472 6 H 0.435 0.565 7 H 0.447 0.553 8 C 0.050 3.950 9 C -0.105 4.105 10 C -0.024 4.024 11 C -0.115 4.115 12 C 0.335 3.665 13 O -0.750 6.750 14 O -0.738 6.738 15 C -0.107 4.107 16 C -0.006 4.006 17 C -0.098 4.098 18 C -0.111 4.111 19 C -0.117 4.117 20 C -0.106 4.106 21 C -0.070 4.070 22 C -0.121 4.121 23 C -0.121 4.121 24 C -0.129 4.129 25 C -0.113 4.113 26 C -0.056 4.056 27 H 0.170 0.830 28 H 0.190 0.810 29 H 0.130 0.870 30 H 0.197 0.803 31 H 0.169 0.831 32 H 0.334 0.666 33 H 0.336 0.664 34 H 0.182 0.818 35 H 0.236 0.764 36 H 0.162 0.838 37 H 0.155 0.845 38 H 0.145 0.855 39 H 0.146 0.854 40 H 0.140 0.860 41 H 0.133 0.867 42 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.868 -7.354 1.556 11.625 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 -0.614 6.614 2 C 0.320 3.680 3 O -0.605 6.605 4 C -0.072 4.072 5 N 0.030 4.970 6 H 0.271 0.729 7 H 0.284 0.716 8 C -0.072 4.072 9 C -0.105 4.105 10 C -0.042 4.042 11 C -0.132 4.132 12 C 0.329 3.671 13 O -0.582 6.582 14 O -0.570 6.570 15 C -0.124 4.124 16 C -0.023 4.023 17 C -0.099 4.099 18 C -0.129 4.129 19 C -0.135 4.135 20 C -0.123 4.123 21 C -0.070 4.070 22 C -0.139 4.139 23 C -0.139 4.139 24 C -0.147 4.147 25 C -0.131 4.131 26 C -0.057 4.057 27 H 0.188 0.812 28 H 0.207 0.793 29 H 0.148 0.852 30 H 0.214 0.786 31 H 0.186 0.814 32 H 0.168 0.832 33 H 0.171 0.829 34 H 0.199 0.801 35 H 0.253 0.747 36 H 0.179 0.821 37 H 0.173 0.827 38 H 0.163 0.837 39 H 0.164 0.836 40 H 0.158 0.842 41 H 0.151 0.849 42 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 9.622 -5.617 2.150 11.347 hybrid contribution -1.895 -1.851 -0.994 2.829 sum 7.727 -7.468 1.156 10.808 Atomic orbital electron populations 1.90816 1.17839 1.89873 1.62857 1.18411 0.86211 0.86597 0.76801 1.90877 1.73915 1.34584 1.61156 1.23115 1.00099 0.91237 0.92756 1.43860 1.20569 1.17695 1.14884 0.72872 0.71574 1.22545 1.08016 0.99380 0.77248 1.20095 0.93198 0.96167 1.01057 1.21685 0.92734 0.95733 0.94050 1.21903 1.05740 0.89040 0.96529 1.29091 0.77964 0.68525 0.91524 1.93387 1.39441 1.45732 1.79595 1.93364 1.32962 1.49803 1.80870 1.22125 0.86594 1.03447 1.00248 1.21877 1.02685 0.86860 0.90878 1.19136 0.97337 0.99058 0.94357 1.20934 0.98244 0.97062 0.96651 1.21143 0.97736 1.00530 0.94104 1.21442 0.94832 0.95073 1.00987 1.18397 0.97236 0.98003 0.93358 1.21353 0.94723 0.97215 1.00586 1.21210 1.00142 0.97207 0.95350 1.21191 0.98400 1.00080 0.95001 1.21374 0.94537 0.95646 1.01503 1.17927 0.96138 0.97596 0.94027 0.81236 0.79292 0.85213 0.78560 0.81393 0.83151 0.82942 0.80052 0.74740 0.82057 0.82715 0.83749 0.83639 0.84186 0.84908 0.84653 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 -0.70 -9.97 16.46 19.04 0.31 -9.65 16 2 C 0.49 4.33 5.99 71.23 0.43 4.76 16 3 O -0.69 -15.45 16.48 19.01 0.31 -15.13 16 4 C 0.03 -0.41 1.90 43.42 0.08 -0.33 16 5 N -0.47 13.30 0.99 -503.38 -0.50 12.80 16 6 H 0.44 -12.01 6.51 -89.69 -0.58 -12.59 16 7 H 0.45 -17.61 8.31 -89.70 -0.75 -18.35 16 8 C 0.05 -1.46 5.21 85.56 0.45 -1.01 16 9 C -0.10 3.01 5.36 -19.80 -0.11 2.91 16 10 C -0.02 0.54 9.68 22.24 0.22 0.75 16 11 C -0.11 1.42 9.75 22.48 0.22 1.64 16 12 C 0.33 -2.09 9.80 22.82 0.22 -1.87 16 13 O -0.75 -13.74 17.25 -127.47 -2.20 -15.94 16 14 O -0.74 -12.02 17.25 -127.47 -2.20 -14.22 16 15 C -0.11 1.84 9.75 22.48 0.22 2.05 16 16 C -0.01 0.18 9.68 22.24 0.22 0.39 16 17 C -0.10 0.65 5.00 -19.80 -0.10 0.55 16 18 C -0.11 1.30 9.01 22.05 0.20 1.50 16 19 C -0.12 0.99 9.95 22.04 0.22 1.21 16 20 C -0.11 0.40 9.77 22.33 0.22 0.62 16 21 C -0.07 -0.08 5.74 -21.30 -0.12 -0.20 16 22 C -0.12 -0.09 9.77 22.33 0.22 0.13 16 23 C -0.12 -0.17 9.95 22.04 0.22 0.04 16 24 C -0.13 -0.42 9.95 22.04 0.22 -0.20 16 25 C -0.11 -0.43 8.85 22.33 0.20 -0.23 16 26 C -0.06 -0.08 5.74 -21.30 -0.12 -0.20 16 27 H 0.17 -2.80 6.94 -2.39 -0.02 -2.82 16 28 H 0.19 -7.01 8.05 -2.39 -0.02 -7.03 16 29 H 0.13 -2.70 6.67 -2.39 -0.02 -2.72 16 30 H 0.20 -4.70 8.06 -2.91 -0.02 -4.72 16 31 H 0.17 -1.34 7.77 -2.91 -0.02 -1.36 16 32 H 0.33 5.16 8.90 -74.06 -0.66 4.50 16 33 H 0.34 4.67 8.90 -74.05 -0.66 4.01 16 34 H 0.18 -2.72 7.77 -2.91 -0.02 -2.74 16 35 H 0.24 -9.48 8.06 -2.90 -0.02 -9.50 16 36 H 0.16 -3.63 6.27 -2.91 -0.02 -3.64 16 37 H 0.16 -2.08 8.06 -2.91 -0.02 -2.11 16 38 H 0.14 -1.05 8.06 -2.91 -0.02 -1.07 16 39 H 0.15 -0.56 8.06 -2.91 -0.02 -0.59 16 40 H 0.14 -0.38 8.06 -2.91 -0.02 -0.41 16 41 H 0.13 0.07 8.06 -2.91 -0.02 0.04 16 42 H 0.14 0.49 5.48 -2.91 -0.02 0.48 16 Total: 0.00 -86.13 357.28 -4.12 -90.26 By element: Atomic # 1 Polarization: -57.67 SS G_CDS: -2.94 Total: -60.61 kcal Atomic # 6 Polarization: 9.42 SS G_CDS: 3.09 Total: 12.51 kcal Atomic # 7 Polarization: 13.30 SS G_CDS: -0.50 Total: 12.80 kcal Atomic # 8 Polarization: -51.18 SS G_CDS: -3.77 Total: -54.95 kcal Total: -86.13 -4.12 -90.26 kcal The number of atoms in the molecule is 42 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. REAL300018376506.mol2 43 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 205.841 kcal (2) G-P(sol) polarization free energy of solvation -86.134 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 119.707 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.122 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.256 kcal (6) G-S(sol) free energy of system = (1) + (5) 115.584 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.21 seconds