Wall clock time and date at job start Thu Jan 16 2020 23:36:02 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 1.21926 * 1 3 3 O 1.21924 * 119.99670 * 2 1 4 4 C 1.50698 * 120.00150 * 180.02562 * 2 1 3 5 5 C 1.53001 * 109.47122 * 89.99399 * 4 2 1 6 6 C 1.53004 * 109.46791 * 175.00332 * 5 4 2 7 7 C 1.53178 * 109.51933 * 175.31788 * 6 5 4 8 8 C 1.53178 * 109.03511 * 176.88628 * 7 6 5 9 9 C 1.53096 * 109.16278 * 303.01594 * 8 7 6 10 10 O 1.42930 * 109.41898 * 57.61137 * 9 8 7 11 11 C 1.42904 * 114.08305 * 298.84863 * 10 9 8 12 12 N 1.46900 * 109.46723 * 329.99601 * 4 2 1 13 13 H 1.00902 * 109.47263 * 55.00458 * 12 4 2 14 14 H 1.00900 * 109.47028 * 174.99654 * 12 4 2 15 15 C 1.46896 * 109.47352 * 295.00234 * 12 4 2 16 16 C 1.50699 * 109.47265 * 180.02562 * 15 12 4 17 17 C 1.37963 * 120.05814 * 259.99919 * 16 15 12 18 18 C 1.38394 * 120.12126 * 179.97438 * 17 16 15 19 19 C 1.38355 * 120.24386 * 0.03685 * 18 17 16 20 20 C 1.37994 * 120.11881 * 359.97438 * 19 18 17 21 21 C 1.39365 * 119.88062 * 359.72293 * 20 19 18 22 Xx 1.57001 * 120.12257 * 180.27169 * 21 20 19 23 22 O 1.41996 * 120.00014 * 180.27248 * 22 21 20 24 23 O 1.42000 * 120.00023 * 0.28112 * 22 21 20 25 24 H 1.08996 * 109.47231 * 210.00210 * 4 2 1 26 25 H 1.08997 * 109.46921 * 55.00271 * 5 4 2 27 26 H 1.08999 * 109.47563 * 294.99905 * 5 4 2 28 27 H 1.09000 * 109.57518 * 55.15702 * 6 5 4 29 28 H 1.09002 * 109.54461 * 296.74974 * 7 6 5 30 29 H 1.08996 * 109.54596 * 57.01733 * 7 6 5 31 30 H 1.08999 * 109.52488 * 62.92180 * 8 7 6 32 31 H 1.09004 * 109.52654 * 183.11392 * 8 7 6 33 32 H 1.09003 * 109.48254 * 177.58780 * 9 8 7 34 33 H 1.08992 * 109.48175 * 297.62679 * 9 8 7 35 34 H 1.09002 * 109.48241 * 301.16394 * 11 10 9 36 35 H 1.08999 * 109.47648 * 181.13988 * 11 10 9 37 36 H 1.09005 * 109.46708 * 299.99727 * 15 12 4 38 37 H 1.08993 * 109.47599 * 60.00052 * 15 12 4 39 38 H 1.07999 * 119.93904 * 359.97099 * 17 16 15 40 39 H 1.08001 * 119.87779 * 180.02562 * 18 17 16 41 40 H 1.07992 * 119.93168 * 179.97438 * 19 18 17 42 41 H 1.08001 * 120.05769 * 180.02562 * 20 19 18 43 42 H 0.96704 * 113.99945 * 180.02562 * 23 22 21 44 43 H 0.96695 * 114.00244 * 179.97438 * 24 22 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 2.2277 -1.7462 -1.4433 6 6 3.0989 -3.0039 -1.4456 7 6 3.2582 -3.5136 -2.8813 8 6 4.1946 -4.7258 -2.8801 9 6 5.5332 -4.3261 -2.2537 10 8 5.3103 -3.8323 -0.9311 11 6 4.4798 -2.6707 -0.8746 12 7 1.1789 -2.3291 0.6916 13 1 0.2660 -2.3914 0.2662 14 1 1.6448 -3.2212 0.6199 15 6 1.0355 -1.9637 2.1071 16 6 0.2216 -3.0145 2.8173 17 6 -1.1178 -2.7987 3.0678 18 6 -1.8666 -3.7631 3.7194 19 6 -1.2772 -4.9477 4.1237 20 6 0.0618 -5.1739 3.8784 21 6 0.8192 -4.2089 3.2170 22 8 3.1122 -3.4756 2.2604 23 8 2.9478 -5.6803 3.3379 24 1 2.9251 -1.1750 0.5133 25 1 2.7393 -0.9487 -1.9820 26 1 1.2769 -1.9620 -1.9307 27 1 2.6288 -3.7750 -0.8353 28 1 2.2844 -3.8055 -3.2747 29 1 3.6827 -2.7254 -3.5031 30 1 3.7466 -5.5316 -2.2988 31 1 4.3576 -5.0612 -3.9044 32 1 6.1888 -5.1959 -2.2112 33 1 5.9996 -3.5484 -2.8583 34 1 4.9325 -1.8712 -1.4612 35 1 4.3765 -2.3478 0.1613 36 1 2.0217 -1.8965 2.5666 37 1 0.5321 -1.0000 2.1845 38 1 -1.5828 -1.8755 2.7550 39 1 -2.9150 -3.5902 3.9132 40 1 -1.8661 -5.6966 4.6322 41 1 0.5209 -6.0991 4.1941 42 1 4.0379 -3.7220 2.1281 43 1 3.8870 -5.7455 3.1171 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018120312.mol2 44 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 23:36:02 Heat of formation + Delta-G solvation = 7.735605 kcal Electronic energy + Delta-G solvation = -27821.979620 eV Core-core repulsion = 23797.777939 eV Total energy + Delta-G solvation = -4024.201681 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -42.62274 -40.89214 -40.19003 -38.82230 -36.01905 -35.28023 -34.03197 -33.17650 -32.94744 -32.55217 -32.17217 -30.11011 -27.40480 -26.35120 -26.02242 -24.06332 -23.19616 -22.63661 -21.57841 -20.91129 -19.66038 -18.56897 -18.01487 -17.34533 -17.19204 -17.15075 -16.85221 -16.18869 -16.17475 -15.94542 -15.83470 -15.71899 -15.51500 -15.24589 -15.04109 -14.79827 -14.63792 -14.39343 -13.82378 -13.71702 -13.66470 -13.47671 -13.23158 -12.78138 -12.75777 -12.25581 -12.10967 -11.71101 -11.34321 -11.31378 -11.21512 -10.82688 -10.79209 -10.70855 -10.55349 -10.49951 -10.12120 -10.02602 -6.55053 -3.08674 -0.84803 -0.49556 0.98504 1.94157 2.27793 2.42621 2.65851 2.80909 2.91693 3.08447 3.19975 3.25748 3.43914 3.48428 3.59472 3.64568 3.66657 3.76358 3.87983 3.89608 3.97130 4.07157 4.14080 4.16447 4.25536 4.38718 4.41675 4.44863 4.53347 4.58529 4.59660 4.69780 4.74501 4.84557 4.87896 4.90835 4.91463 5.01395 5.08792 5.14419 5.27069 6.16707 6.37361 6.54839 7.66456 7.86651 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.484 3.516 3 O -0.708 6.708 4 C -0.010 4.010 5 C -0.114 4.114 6 C -0.116 4.116 7 C -0.119 4.119 8 C -0.152 4.152 9 C 0.048 3.952 10 O -0.395 6.395 11 C 0.057 3.943 12 N -0.461 5.461 13 H 0.433 0.567 14 H 0.428 0.572 15 C 0.051 3.949 16 C -0.122 4.122 17 C -0.039 4.039 18 C -0.082 4.082 19 C -0.027 4.027 20 C -0.115 4.115 21 C 0.327 3.673 22 O -0.715 6.715 23 O -0.730 6.730 24 H 0.131 0.869 25 H 0.087 0.913 26 H 0.105 0.895 27 H 0.090 0.910 28 H 0.087 0.913 29 H 0.066 0.934 30 H 0.072 0.928 31 H 0.086 0.914 32 H 0.099 0.901 33 H 0.051 0.949 34 H 0.048 0.952 35 H 0.095 0.905 36 H 0.147 0.853 37 H 0.138 0.862 38 H 0.200 0.800 39 H 0.205 0.795 40 H 0.211 0.789 41 H 0.177 0.823 42 H 0.342 0.658 43 H 0.334 0.666 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.787 -12.997 4.146 16.790 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 -0.609 6.609 2 C 0.319 3.681 3 O -0.622 6.622 4 C -0.117 4.117 5 C -0.152 4.152 6 C -0.134 4.134 7 C -0.157 4.157 8 C -0.189 4.189 9 C -0.028 4.028 10 O -0.314 6.314 11 C -0.020 4.020 12 N 0.040 4.960 13 H 0.267 0.733 14 H 0.266 0.734 15 C -0.071 4.071 16 C -0.123 4.123 17 C -0.057 4.057 18 C -0.099 4.099 19 C -0.045 4.045 20 C -0.132 4.132 21 C 0.320 3.680 22 O -0.549 6.549 23 O -0.561 6.561 24 H 0.149 0.851 25 H 0.106 0.894 26 H 0.123 0.877 27 H 0.108 0.892 28 H 0.106 0.894 29 H 0.084 0.916 30 H 0.091 0.909 31 H 0.105 0.895 32 H 0.117 0.883 33 H 0.069 0.931 34 H 0.066 0.934 35 H 0.113 0.887 36 H 0.164 0.836 37 H 0.156 0.844 38 H 0.216 0.784 39 H 0.222 0.778 40 H 0.228 0.772 41 H 0.194 0.806 42 H 0.180 0.820 43 H 0.169 0.831 Dipole moment (debyes) X Y Z Total from point charges -11.214 -12.197 4.701 17.222 hybrid contribution 2.895 -0.451 -0.806 3.039 sum -8.318 -12.648 3.895 15.631 Atomic orbital electron populations 1.90761 1.17454 1.90173 1.62526 1.18479 0.86340 0.86651 0.76638 1.90855 1.74357 1.35276 1.61743 1.24277 0.98840 0.91022 0.97559 1.21847 1.02799 0.98792 0.91781 1.21842 0.96099 0.96500 0.98998 1.21669 1.01307 0.97879 0.94834 1.22161 0.95899 0.98436 1.02443 1.22785 0.97263 0.99381 0.83403 1.87966 1.69497 1.45372 1.28555 1.22782 0.89713 0.87487 1.02019 1.43843 1.19853 1.18074 1.14221 0.73255 0.73387 1.22347 1.06518 0.99307 0.78977 1.20301 0.93711 0.91718 1.06557 1.22095 0.85742 1.02551 0.95324 1.22402 1.04004 0.90973 0.92559 1.22154 0.87029 0.99416 0.95860 1.22234 0.91844 1.01559 0.97586 1.28985 0.38793 0.95341 1.04914 1.93059 1.28973 1.44939 1.87880 1.93392 1.27377 1.49766 1.85536 0.85103 0.89409 0.87683 0.89151 0.89400 0.91573 0.90901 0.89502 0.88270 0.93110 0.93410 0.88679 0.83595 0.84413 0.78350 0.77798 0.77215 0.80550 0.82012 0.83063 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.69 -14.19 16.46 19.04 0.31 -13.87 16 2 C 0.48 8.68 6.11 71.24 0.44 9.12 16 3 O -0.71 -22.55 18.00 19.04 0.34 -22.21 16 4 C -0.01 -0.01 2.23 44.17 0.10 0.09 16 5 C -0.11 0.28 4.34 30.60 0.13 0.41 16 6 C -0.12 0.60 2.25 -10.70 -0.02 0.58 16 7 C -0.12 0.63 5.31 30.71 0.16 0.79 16 8 C -0.15 0.66 6.14 30.69 0.19 0.84 16 9 C 0.05 -0.03 6.84 72.01 0.49 0.46 16 10 O -0.39 -1.29 10.77 -148.98 -1.60 -2.90 16 11 C 0.06 0.00 5.82 72.01 0.42 0.42 16 12 N -0.46 4.84 1.34 -499.48 -0.67 4.17 16 13 H 0.43 -6.48 7.98 -89.69 -0.72 -7.19 16 14 H 0.43 -5.58 5.05 -89.69 -0.45 -6.03 16 15 C 0.05 -0.47 4.36 85.56 0.37 -0.10 16 16 C -0.12 1.82 5.38 -19.65 -0.11 1.72 16 17 C -0.04 0.83 9.66 22.24 0.21 1.04 16 18 C -0.08 2.06 10.04 22.33 0.22 2.28 16 19 C -0.03 0.65 10.03 22.24 0.22 0.87 16 20 C -0.11 1.76 9.75 22.48 0.22 1.97 16 21 C 0.33 -3.34 9.76 22.82 0.22 -3.12 16 22 O -0.71 -0.35 12.24 -127.47 -1.56 -1.91 16 23 O -0.73 -7.28 17.25 -127.47 -2.20 -9.48 16 24 H 0.13 0.22 6.35 -2.39 -0.02 0.21 16 25 H 0.09 0.25 8.14 -2.39 -0.02 0.23 16 26 H 0.10 -0.59 8.14 -2.39 -0.02 -0.61 16 27 H 0.09 -0.78 6.43 -2.39 -0.02 -0.80 16 28 H 0.09 -0.70 8.14 -2.39 -0.02 -0.72 16 29 H 0.07 -0.24 8.14 -2.39 -0.02 -0.26 16 30 H 0.07 -0.30 8.14 -2.39 -0.02 -0.32 16 31 H 0.09 -0.52 8.14 -2.39 -0.02 -0.54 16 32 H 0.10 -0.20 8.14 -2.39 -0.02 -0.22 16 33 H 0.05 -0.04 8.14 -2.39 -0.02 -0.06 16 34 H 0.05 0.08 8.14 -2.39 -0.02 0.06 16 35 H 0.10 -0.02 6.49 -2.39 -0.02 -0.04 16 36 H 0.15 -0.71 5.77 -2.38 -0.01 -0.73 16 37 H 0.14 -0.87 6.59 -2.39 -0.02 -0.88 16 38 H 0.20 -4.60 8.03 -2.91 -0.02 -4.63 16 39 H 0.21 -6.27 8.06 -2.91 -0.02 -6.30 16 40 H 0.21 -6.22 8.06 -2.91 -0.02 -6.25 16 41 H 0.18 -2.26 7.77 -2.91 -0.02 -2.28 16 42 H 0.34 0.82 8.90 -74.05 -0.66 0.16 16 43 H 0.33 2.80 8.90 -74.06 -0.66 2.14 16 Total: 0.00 -58.93 341.75 -4.93 -63.86 By element: Atomic # 1 Polarization: -32.20 SS G_CDS: -2.83 Total: -35.04 kcal Atomic # 6 Polarization: 14.10 SS G_CDS: 3.28 Total: 17.38 kcal Atomic # 7 Polarization: 4.84 SS G_CDS: -0.67 Total: 4.17 kcal Atomic # 8 Polarization: -45.67 SS G_CDS: -4.71 Total: -50.37 kcal Total: -58.93 -4.93 -63.86 kcal The number of atoms in the molecule is 43 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. REAL300018120312.mol2 44 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 71.594 kcal (2) G-P(sol) polarization free energy of solvation -58.927 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 12.667 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.931 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.858 kcal (6) G-S(sol) free energy of system = (1) + (5) 7.736 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds