Wall clock time and date at job start Mon Jan 13 2020 22:44:55 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 1.21922 * 1 3 3 O 1.21923 * 120.00289 * 2 1 4 4 C 1.50704 * 119.99956 * 179.97438 * 2 1 3 5 5 C 1.50697 * 110.33315 * 297.75479 * 4 2 1 6 6 O 1.21280 * 119.99711 * 97.24996 * 5 4 2 7 7 N 1.34775 * 120.00289 * 277.24748 * 5 4 2 8 8 C 1.47133 * 125.58906 * 0.02562 * 7 5 4 9 9 C 1.54584 * 107.35910 * 180.93567 * 8 7 5 10 10 C 1.53756 * 102.74737 * 20.84805 * 9 8 7 11 11 C 1.52306 * 116.26208 * 197.34843 * 10 9 8 12 12 C 1.54049 * 86.61203 * 216.60151 * 11 10 9 13 13 C 1.52998 * 113.64060 * 138.95158 * 12 11 10 14 Xx 1.57003 * 109.47106 * 87.16605 * 13 12 11 15 14 O 1.42002 * 119.99528 * 0.02562 * 14 13 12 16 15 O 1.41995 * 120.00356 * 180.02562 * 14 13 12 17 16 C 1.52302 * 116.26053 * 95.00375 * 10 9 8 18 17 C 1.47698 * 125.59480 * 179.71908 * 7 5 4 19 18 C 1.54477 * 110.36871 * 60.00743 * 4 2 1 20 19 C 1.54507 * 104.06510 * 142.80899 * 19 4 2 21 20 C 1.54483 * 104.06211 * 359.97438 * 20 19 4 22 21 O 1.44428 * 104.89902 * 335.96812 * 21 20 19 23 22 H 1.08998 * 109.86930 * 300.37950 * 8 7 5 24 23 H 1.08998 * 109.86578 * 61.49382 * 8 7 5 25 24 H 1.08992 * 110.75712 * 139.15903 * 9 8 7 26 25 H 1.08999 * 110.75711 * 262.35375 * 9 8 7 27 26 H 1.09005 * 113.69019 * 331.02757 * 11 10 9 28 27 H 1.09002 * 113.69670 * 102.17232 * 11 10 9 29 28 H 1.09000 * 113.56717 * 269.70112 * 12 11 10 30 29 H 1.08998 * 109.47658 * 207.16465 * 13 12 11 31 30 H 1.08998 * 109.47121 * 327.17024 * 13 12 11 32 31 H 0.96703 * 114.00000 * 179.97438 * 15 14 13 33 32 H 0.96701 * 114.00354 * 180.02562 * 16 14 13 34 33 H 1.09003 * 113.69200 * 257.83225 * 17 10 9 35 34 H 1.09004 * 113.69104 * 28.97146 * 17 10 9 36 35 H 1.08993 * 110.39851 * 276.24020 * 18 7 5 37 36 H 1.09002 * 110.39670 * 38.63519 * 18 7 5 38 37 H 1.09000 * 110.51486 * 24.16342 * 19 4 2 39 38 H 1.09000 * 110.62726 * 261.50960 * 19 4 2 40 39 H 1.09005 * 110.51421 * 241.35469 * 20 19 4 41 40 H 1.09001 * 110.51335 * 118.64380 * 20 19 4 42 41 H 1.09002 * 110.37322 * 94.85326 * 21 20 19 43 42 H 1.08999 * 110.37312 * 217.08002 * 21 20 19 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.6647 -2.0871 1.2514 6 8 0.8229 -2.9599 1.2290 7 7 2.3246 -1.8166 2.3950 8 6 3.3642 -0.7887 2.5611 9 6 3.8492 -0.8561 4.0273 10 6 3.4289 -2.2706 4.4591 11 6 3.3854 -2.5324 5.9589 12 6 3.9060 -3.9456 5.6348 13 6 4.9705 -4.4466 6.6130 14 8 2.8555 -5.2189 7.8941 15 8 5.0572 -5.6882 8.8849 16 6 4.4906 -3.3557 4.3373 17 6 2.1183 -2.4989 3.6886 18 6 1.6146 -2.1333 -1.2533 19 6 2.9466 -2.8078 -1.6508 20 6 3.9522 -2.3068 -0.5904 21 8 3.3955 -1.0643 -0.1086 22 1 4.1959 -0.9906 1.8861 23 1 2.9472 0.1968 2.3537 24 1 4.9317 -0.7413 4.0817 25 1 3.3511 -0.0999 4.6341 26 1 4.0893 -1.9267 6.5298 27 1 2.3786 -2.5216 6.3765 28 1 3.1129 -4.6736 5.4639 29 1 5.6177 -5.1645 6.1093 30 1 5.5663 -3.6042 6.9643 31 1 2.5182 -5.6633 8.6840 32 1 4.5390 -6.0940 9.5934 33 1 4.3617 -3.9989 3.4668 34 1 5.5100 -2.9851 4.4452 35 1 1.2782 -2.0549 4.2225 36 1 1.9503 -3.5646 3.5334 37 1 1.2626 -1.4822 -2.0534 38 1 0.8621 -2.8850 -1.0150 39 1 3.2532 -2.4901 -2.6475 40 1 2.8534 -3.8929 -1.6067 41 1 4.0350 -3.0266 0.2239 42 1 4.9281 -2.1347 -1.0444 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850851.mol2 43 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 22:44:55 Heat of formation + Delta-G solvation = -141.590131 kcal Electronic energy + Delta-G solvation = -28309.103226 eV Core-core repulsion = 24101.625983 eV Total energy + Delta-G solvation = -4207.477243 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.164 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -42.31525 -41.32436 -39.38785 -38.86142 -37.26684 -35.13571 -33.06245 -32.79034 -32.30821 -32.16186 -30.80686 -30.29129 -27.80695 -27.01753 -25.33347 -24.20448 -22.48884 -21.86007 -21.65846 -20.00744 -19.61428 -18.31887 -17.78708 -17.46557 -17.07127 -16.67444 -16.38907 -15.75138 -15.65262 -15.52467 -15.36777 -15.18333 -14.99752 -14.87888 -14.77328 -14.56554 -14.22862 -13.98934 -13.62098 -13.38993 -13.22118 -12.96328 -12.74441 -12.72844 -12.55071 -12.14497 -11.92093 -11.88463 -11.54713 -11.39135 -11.34644 -10.91917 -10.81157 -10.65174 -10.56772 -10.46387 -9.89523 -9.86743 -9.61949 -6.30094 -1.83481 1.28738 1.82137 2.64354 2.79091 2.89786 3.04901 3.11398 3.29661 3.36583 3.51707 3.57100 3.63082 3.75593 3.79137 3.92122 4.08084 4.18193 4.22539 4.25961 4.35377 4.41635 4.47613 4.53532 4.60293 4.66636 4.71922 4.75800 4.81376 4.86386 4.91564 4.94098 4.99015 5.03341 5.04627 5.20162 5.24524 5.33814 5.69995 6.26155 6.62832 6.80991 6.92502 7.69575 8.09443 Molecular weight = 299.16amu Principal moments of inertia in cm(-1) A = 0.023740 B = 0.004153 C = 0.004065 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1179.165650 B = 6741.233441 C = 6886.079170 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.500 3.500 3 O -0.696 6.696 4 C 0.032 3.968 5 C 0.534 3.466 6 O -0.573 6.573 7 N -0.609 5.609 8 C 0.097 3.903 9 C -0.099 4.099 10 C -0.090 4.090 11 C -0.109 4.109 12 C -0.171 4.171 13 C 0.407 3.593 14 O -0.753 6.753 15 O -0.797 6.797 16 C -0.062 4.062 17 C 0.116 3.884 18 C -0.126 4.126 19 C -0.140 4.140 20 C 0.027 3.973 21 O -0.346 6.346 22 H 0.093 0.907 23 H 0.025 0.975 24 H 0.136 0.864 25 H 0.079 0.921 26 H 0.139 0.861 27 H 0.061 0.939 28 H 0.116 0.884 29 H 0.186 0.814 30 H 0.192 0.808 31 H 0.323 0.677 32 H 0.323 0.677 33 H 0.096 0.904 34 H 0.160 0.840 35 H 0.051 0.949 36 H 0.075 0.925 37 H 0.056 0.944 38 H 0.078 0.922 39 H 0.095 0.905 40 H 0.100 0.900 41 H 0.066 0.934 42 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.062 -9.254 7.412 22.449 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 -0.640 6.640 2 C 0.336 3.664 3 O -0.612 6.612 4 C -0.013 4.013 5 C 0.322 3.678 6 O -0.453 6.453 7 N -0.342 5.342 8 C -0.025 4.025 9 C -0.137 4.137 10 C -0.091 4.091 11 C -0.147 4.147 12 C -0.189 4.189 13 C 0.369 3.631 14 O -0.585 6.585 15 O -0.629 6.629 16 C -0.098 4.098 17 C -0.005 4.005 18 C -0.165 4.165 19 C -0.178 4.178 20 C -0.049 4.049 21 O -0.264 6.264 22 H 0.111 0.889 23 H 0.043 0.957 24 H 0.154 0.846 25 H 0.098 0.902 26 H 0.157 0.843 27 H 0.080 0.920 28 H 0.134 0.866 29 H 0.204 0.796 30 H 0.210 0.790 31 H 0.157 0.843 32 H 0.156 0.844 33 H 0.115 0.885 34 H 0.178 0.822 35 H 0.070 0.930 36 H 0.093 0.907 37 H 0.075 0.925 38 H 0.096 0.904 39 H 0.114 0.886 40 H 0.118 0.882 41 H 0.084 0.916 42 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 19.213 -8.438 6.135 21.863 hybrid contribution -2.290 -0.780 1.022 2.626 sum 16.923 -9.219 7.158 20.558 Atomic orbital electron populations 1.90679 1.19219 1.90533 1.63579 1.18227 0.85561 0.86725 0.75913 1.90606 1.73996 1.34987 1.61571 1.23557 0.84964 0.98603 0.94167 1.20401 0.80237 0.82142 0.85036 1.90559 1.34353 1.34554 1.85833 1.48498 1.39349 1.37625 1.08693 1.22386 0.90451 0.89481 1.00172 1.22553 1.04439 0.95335 0.91356 1.21804 0.94069 0.96502 0.96692 1.23045 1.04160 0.94063 0.93404 1.24063 1.01432 0.98893 0.94493 1.32977 0.83419 0.93065 0.53664 1.93426 1.42061 1.82150 1.40831 1.93358 1.38525 1.83702 1.47307 1.23096 1.00902 0.94370 0.91443 1.22048 0.98127 0.97651 0.82695 1.22630 1.00701 0.98511 0.94620 1.22967 0.92041 1.01715 1.01030 1.23832 0.98875 0.85983 0.96232 1.89337 1.16360 1.34108 1.86628 0.88885 0.95655 0.84577 0.90217 0.84345 0.92033 0.86600 0.79628 0.79042 0.84342 0.84400 0.88523 0.82249 0.93036 0.90706 0.92515 0.90386 0.88604 0.88155 0.91554 0.85203 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 -0.72 -54.20 17.83 19.05 0.34 -53.86 16 2 C 0.50 33.62 6.69 71.24 0.48 34.09 16 3 O -0.70 -49.79 17.45 24.97 0.44 -49.35 16 4 C 0.03 1.67 0.72 -11.78 -0.01 1.66 16 5 C 0.53 25.74 6.13 87.66 0.54 26.27 16 6 O -0.57 -30.22 15.91 -3.03 -0.05 -30.27 16 7 N -0.61 -22.83 3.34 -812.63 -2.71 -25.54 16 8 C 0.10 3.04 5.84 86.80 0.51 3.55 16 9 C -0.10 -1.59 6.34 31.39 0.20 -1.39 16 10 C -0.09 -1.25 0.92 -52.17 -0.05 -1.29 16 11 C -0.11 -1.09 7.00 30.72 0.22 -0.87 16 12 C -0.17 -1.17 3.22 -10.11 -0.03 -1.21 16 13 C 0.41 1.10 9.53 71.98 0.69 1.79 16 14 O -0.75 -24.10 16.53 -127.47 -2.11 -26.21 16 15 O -0.80 -25.61 17.78 -127.47 -2.27 -27.88 16 16 C -0.06 -0.21 6.96 30.72 0.21 0.00 16 17 C 0.12 3.29 6.18 86.40 0.53 3.82 16 18 C -0.13 -5.69 6.04 31.61 0.19 -5.50 16 19 C -0.14 -4.25 7.09 31.61 0.22 -4.02 16 20 C 0.03 0.78 7.24 72.49 0.53 1.30 16 21 O -0.35 -14.85 7.87 -130.73 -1.03 -15.88 16 22 H 0.09 2.70 6.51 -2.39 -0.02 2.68 16 23 H 0.02 1.07 8.14 -2.39 -0.02 1.05 16 24 H 0.14 0.85 7.99 -2.39 -0.02 0.84 16 25 H 0.08 1.38 8.14 -2.39 -0.02 1.36 16 26 H 0.14 0.34 7.90 -2.38 -0.02 0.32 16 27 H 0.06 1.06 8.12 -2.39 -0.02 1.04 16 28 H 0.12 1.68 7.73 -2.39 -0.02 1.66 16 29 H 0.19 -1.20 8.14 -2.39 -0.02 -1.22 16 30 H 0.19 -1.41 7.85 -2.39 -0.02 -1.43 16 31 H 0.32 9.97 8.90 -74.06 -0.66 9.31 16 32 H 0.32 9.90 8.90 -74.06 -0.66 9.24 16 33 H 0.10 0.56 8.13 -2.39 -0.02 0.54 16 34 H 0.16 -1.11 8.01 -2.39 -0.02 -1.13 16 35 H 0.05 1.65 8.14 -2.39 -0.02 1.63 16 36 H 0.07 2.13 8.00 -2.39 -0.02 2.11 16 37 H 0.06 2.72 7.86 -2.39 -0.02 2.70 16 38 H 0.08 3.65 6.85 -2.39 -0.02 3.63 16 39 H 0.10 2.49 8.14 -2.38 -0.02 2.47 16 40 H 0.10 2.49 8.14 -2.39 -0.02 2.47 16 41 H 0.07 1.68 7.93 -2.39 -0.02 1.66 16 42 H 0.13 2.72 8.14 -2.39 -0.02 2.70 16 Total: -1.00 -122.30 344.32 -4.84 -127.15 By element: Atomic # 1 Polarization: 45.32 SS G_CDS: -1.68 Total: 43.64 kcal Atomic # 6 Polarization: 53.99 SS G_CDS: 4.22 Total: 58.21 kcal Atomic # 7 Polarization: -22.83 SS G_CDS: -2.71 Total: -25.54 kcal Atomic # 8 Polarization: -198.78 SS G_CDS: -4.68 Total: -203.46 kcal Total: -122.30 -4.84 -127.15 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. REAL300009850851.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 -14.442 kcal (2) G-P(sol) polarization free energy of solvation -122.304 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -136.746 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.844 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.148 kcal (6) G-S(sol) free energy of system = (1) + (5) -141.590 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds