Wall clock time and date at job start Mon Jan 13 2020 21:54:57 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 C 2 2 C 1.53004 * 1 3 3 H 1.08999 * 115.54180 * 2 1 4 4 C 1.52993 * 117.49825 * 214.29330 * 2 1 3 5 5 C 1.52999 * 117.50038 * 145.66663 * 2 1 3 6 6 C 1.50696 * 117.50046 * 359.97438 * 5 2 1 7 7 O 1.21925 * 119.99688 * 239.91321 * 6 5 2 8 8 O 1.21920 * 120.00448 * 59.90519 * 6 5 2 9 9 C 1.50701 * 117.49927 * 214.98038 * 5 2 1 10 10 O 1.21280 * 119.99687 * 359.97438 * 9 5 2 11 11 N 1.34771 * 119.99697 * 180.02562 * 9 5 2 12 12 C 1.39677 * 119.99736 * 185.29769 * 11 9 5 13 13 C 1.37841 * 119.65257 * 213.69546 * 12 11 9 14 14 C 1.40280 * 119.56749 * 179.97438 * 13 12 11 15 15 C 1.40774 * 120.95972 * 180.02562 * 14 13 12 16 16 C 1.35722 * 119.99216 * 179.72374 * 15 14 13 17 17 C 1.40476 * 120.84055 * 0.56167 * 16 15 14 18 Xx 1.57006 * 119.71600 * 179.70713 * 17 16 15 19 18 O 1.41998 * 119.99761 * 179.73317 * 18 17 16 20 19 O 1.42002 * 119.99779 * 359.73049 * 18 17 16 21 20 C 1.38426 * 120.56505 * 359.43940 * 17 16 15 22 21 C 1.40182 * 119.50523 * 0.27006 * 21 17 16 23 22 C 1.40753 * 121.00253 * 180.02562 * 22 21 17 24 23 C 1.35870 * 119.89972 * 179.97438 * 23 22 21 25 24 H 1.09004 * 109.47130 * 274.32528 * 1 2 3 26 25 H 1.08994 * 109.47528 * 34.33334 * 1 2 3 27 26 H 1.09006 * 109.46928 * 154.33203 * 1 2 3 28 27 H 1.09007 * 117.49584 * 145.02071 * 4 2 1 29 28 H 1.08995 * 117.50454 * 359.97438 * 4 2 1 30 29 H 0.97000 * 120.00345 * 5.29025 * 11 9 5 31 30 H 1.08004 * 120.21330 * 359.97438 * 13 12 11 32 31 H 1.07999 * 120.00584 * 359.97438 * 15 14 13 33 32 H 1.07996 * 119.58159 * 180.27617 * 16 15 14 34 33 H 0.96708 * 113.99424 * 180.02562 * 19 18 17 35 34 H 0.96702 * 113.99842 * 179.97438 * 20 18 17 36 35 H 1.08007 * 120.25137 * 180.29141 * 21 17 16 37 36 H 1.07994 * 120.04652 * 359.95864 * 23 22 21 38 37 H 1.08006 * 119.54934 * 179.97438 * 24 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 1 2.0000 0.9835 0.0000 4 6 2.2364 -1.1212 -0.7646 5 6 2.2365 -1.1207 0.7654 6 6 1.3722 -2.1397 1.4622 7 8 1.4565 -2.2872 2.6695 8 8 0.5885 -2.8165 0.8186 9 6 3.5293 -0.7805 1.4611 10 8 3.9720 0.3470 1.4007 11 7 4.1940 -1.7295 2.1496 12 6 5.3318 -1.3905 2.8854 13 6 6.3660 -2.2949 2.9974 14 6 7.5081 -1.9524 3.7364 15 6 8.5817 -2.8532 3.8694 16 6 9.6797 -2.4993 4.5844 17 6 9.7586 -1.2433 5.2086 18 8 11.1270 0.4062 6.6636 19 8 12.1076 -1.7910 6.1536 20 6 8.7198 -0.3352 5.0967 21 6 7.5791 -0.6786 4.3578 22 6 6.5047 0.2207 4.2231 23 6 5.4100 -0.1353 3.5013 24 1 -0.3633 0.0775 1.0248 25 1 -0.3634 0.8485 -0.5796 26 1 -0.3633 -0.9263 -0.4452 27 1 3.1716 -0.8754 -1.2680 28 1 1.6113 -1.8591 -1.2673 29 1 3.8822 -2.6479 2.1341 30 1 6.2974 -3.2609 2.5193 31 1 8.5333 -3.8243 3.3993 32 1 10.5013 -3.1938 4.6784 33 1 11.9515 0.5484 7.1485 34 1 12.8515 -1.4682 6.6804 35 1 8.7878 0.6309 5.5748 36 1 6.5504 1.1920 4.6930 37 1 4.5887 0.5590 3.4020 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850705.mol2 38 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 21:54:57 Heat of formation + Delta-G solvation = -20.155339 kcal Electronic energy + Delta-G solvation = -25307.786942 eV Core-core repulsion = 21249.739853 eV Total energy + Delta-G solvation = -4058.047088 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.118 amu Computer time = 1.77 seconds Orbital eigenvalues (eV) -42.28143 -41.39929 -39.73506 -38.17114 -37.05771 -35.55122 -34.80376 -33.97012 -33.14258 -32.57547 -31.37715 -30.32835 -29.39657 -26.02573 -24.90023 -23.88699 -23.44368 -22.44086 -21.95487 -19.95831 -19.16521 -18.40847 -18.02500 -17.39953 -16.86709 -16.48127 -16.15555 -15.89386 -15.76471 -15.66199 -15.45442 -15.15539 -15.11140 -15.07579 -14.76494 -14.44278 -14.23524 -13.95475 -13.89230 -13.50322 -13.18960 -13.13521 -12.46870 -12.34768 -11.80593 -11.63328 -11.34808 -11.22010 -11.18587 -11.12102 -10.89046 -10.29723 -10.21436 -10.19350 -9.80473 -9.61551 -9.10375 -6.57709 -2.88964 -1.11938 -0.67401 0.47678 1.10422 1.54813 1.89635 2.43062 2.62274 2.87251 3.08674 3.25667 3.32751 3.39635 3.48913 3.62583 3.73044 3.87477 3.96893 4.01221 4.14403 4.21506 4.32011 4.37521 4.44860 4.55367 4.64271 4.71428 4.72681 4.82526 4.84323 4.93424 4.99411 5.07073 5.10436 5.11739 5.20408 5.43913 5.61324 6.15966 6.42563 6.60794 6.90404 7.97032 8.33734 Molecular weight = 301.12amu Principal moments of inertia in cm(-1) A = 0.032611 B = 0.003142 C = 0.003021 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 858.391307 B = 8909.651912 C = 9266.274657 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.115 4.115 2 C -0.098 4.098 3 H 0.125 0.875 4 C -0.109 4.109 5 C -0.259 4.259 6 C 0.521 3.479 7 O -0.718 6.718 8 O -0.708 6.708 9 C 0.577 3.423 10 O -0.548 6.548 11 N -0.655 5.655 12 C 0.170 3.830 13 C -0.129 4.129 14 C -0.028 4.028 15 C -0.015 4.015 16 C -0.112 4.112 17 C 0.320 3.680 18 O -0.751 6.751 19 O -0.732 6.732 20 C -0.069 4.069 21 C -0.037 4.037 22 C -0.063 4.063 23 C -0.115 4.115 24 H 0.032 0.968 25 H 0.095 0.905 26 H 0.051 0.949 27 H 0.119 0.881 28 H 0.103 0.897 29 H 0.421 0.579 30 H 0.177 0.823 31 H 0.223 0.777 32 H 0.186 0.814 33 H 0.332 0.668 34 H 0.334 0.666 35 H 0.182 0.818 36 H 0.168 0.832 37 H 0.126 0.874 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.292 0.691 -1.979 11.485 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 C -0.172 4.172 2 C -0.117 4.117 3 H 0.143 0.857 4 C -0.146 4.146 5 C -0.264 4.264 6 C 0.358 3.642 7 O -0.636 6.636 8 O -0.625 6.625 9 C 0.367 3.633 10 O -0.427 6.427 11 N -0.297 5.297 12 C 0.074 3.926 13 C -0.149 4.149 14 C -0.028 4.028 15 C -0.032 4.032 16 C -0.130 4.130 17 C 0.314 3.686 18 O -0.582 6.582 19 O -0.564 6.564 20 C -0.086 4.086 21 C -0.038 4.038 22 C -0.081 4.081 23 C -0.135 4.135 24 H 0.052 0.948 25 H 0.114 0.886 26 H 0.071 0.929 27 H 0.137 0.863 28 H 0.122 0.878 29 H 0.259 0.741 30 H 0.194 0.806 31 H 0.239 0.761 32 H 0.203 0.797 33 H 0.166 0.834 34 H 0.168 0.832 35 H 0.199 0.801 36 H 0.186 0.814 37 H 0.144 0.856 Dipole moment (debyes) X Y Z Total from point charges 9.992 0.824 -2.682 10.379 hybrid contribution 1.608 0.510 1.633 2.348 sum 11.601 1.334 -1.049 11.724 Atomic orbital electron populations 1.21325 0.92091 1.02829 1.00988 1.22362 0.95904 0.93668 0.99718 0.85715 1.23063 1.02960 1.00451 0.88126 1.23176 0.97844 1.07477 0.97889 1.17599 0.80795 0.80481 0.85303 1.90635 1.76922 1.76166 1.19848 1.90613 1.46295 1.53850 1.71703 1.19448 0.83195 0.83859 0.76769 1.90583 1.68441 1.21219 1.62439 1.43453 1.25978 1.13443 1.46849 1.18306 0.87018 0.95443 0.91800 1.21108 0.89886 1.01894 1.02040 1.18253 0.95344 0.92924 0.96312 1.21470 0.86145 1.01055 0.94513 1.21347 1.01464 0.93240 0.96900 1.28577 0.56537 0.94045 0.89466 1.93462 1.37565 1.50308 1.76913 1.93458 1.41346 1.46027 1.75544 1.21753 0.86913 1.02330 0.97623 1.17581 0.91537 0.95502 0.99200 1.21026 0.90132 1.00031 0.96938 1.21042 0.99825 0.96388 0.96250 0.94842 0.88612 0.92947 0.86312 0.87825 0.74134 0.80569 0.76107 0.79700 0.83365 0.83156 0.80108 0.81420 0.85645 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 C -0.12 -4.29 9.09 71.98 0.65 -3.64 16 2 C -0.10 -3.72 5.92 -10.79 -0.06 -3.78 16 3 H 0.13 4.31 7.67 -2.39 -0.02 4.29 16 4 C -0.11 -3.94 9.39 30.59 0.29 -3.65 16 5 C -0.26 -11.47 2.55 -53.67 -0.14 -11.61 16 6 C 0.52 29.73 6.40 71.23 0.46 30.19 16 7 O -0.72 -44.86 16.73 19.04 0.32 -44.54 16 8 O -0.71 -44.16 16.06 19.06 0.31 -43.85 16 9 C 0.58 23.28 6.86 87.66 0.60 23.88 16 10 O -0.55 -22.19 13.93 -3.03 -0.04 -22.23 16 11 N -0.66 -22.64 4.84 -303.58 -1.47 -24.11 16 12 C 0.17 4.63 6.26 38.23 0.24 4.87 16 13 C -0.13 -2.29 9.69 22.67 0.22 -2.07 16 14 C -0.03 -0.41 5.74 -21.25 -0.12 -0.53 16 15 C -0.02 -0.13 9.73 22.31 0.22 0.09 16 16 C -0.11 -1.54 9.65 22.23 0.21 -1.33 16 17 C 0.32 6.96 9.78 22.86 0.22 7.18 16 18 O -0.75 -28.29 17.19 -127.47 -2.19 -30.48 16 19 O -0.73 -26.35 17.20 -127.47 -2.19 -28.55 16 20 C -0.07 -1.28 9.49 22.79 0.22 -1.06 16 21 C -0.04 -0.66 5.74 -21.28 -0.12 -0.78 16 22 C -0.06 -1.24 9.74 22.33 0.22 -1.02 16 23 C -0.12 -3.11 8.54 22.16 0.19 -2.92 16 24 H 0.03 1.37 8.14 -2.38 -0.02 1.35 16 25 H 0.10 2.68 8.14 -2.39 -0.02 2.66 16 26 H 0.05 2.15 7.07 -2.38 -0.02 2.13 16 27 H 0.12 3.52 8.14 -2.38 -0.02 3.50 16 28 H 0.10 3.93 7.60 -2.39 -0.02 3.92 16 29 H 0.42 14.77 7.84 -92.71 -0.73 14.04 16 30 H 0.18 2.02 8.06 -2.91 -0.02 2.00 16 31 H 0.22 -0.10 8.06 -2.91 -0.02 -0.13 16 32 H 0.19 2.32 7.73 -2.91 -0.02 2.29 16 33 H 0.33 10.92 8.90 -74.05 -0.66 10.26 16 34 H 0.33 10.52 8.90 -74.06 -0.66 9.86 16 35 H 0.18 3.33 7.73 -2.91 -0.02 3.30 16 36 H 0.17 2.40 8.06 -2.91 -0.02 2.38 16 37 H 0.13 4.04 6.39 -2.91 -0.02 4.02 16 Total: -1.00 -89.78 328.98 -4.27 -94.05 By element: Atomic # 1 Polarization: 68.18 SS G_CDS: -2.29 Total: 65.89 kcal Atomic # 6 Polarization: 30.53 SS G_CDS: 3.29 Total: 33.82 kcal Atomic # 7 Polarization: -22.64 SS G_CDS: -1.47 Total: -24.11 kcal Atomic # 8 Polarization: -165.85 SS G_CDS: -3.80 Total: -169.65 kcal Total: -89.78 -4.27 -94.05 kcal The number of atoms in the molecule is 37 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. REAL300009850705.mol2 38 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 73.898 kcal (2) G-P(sol) polarization free energy of solvation -89.780 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -15.882 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.273 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.053 kcal (6) G-S(sol) free energy of system = (1) + (5) -20.155 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.77 seconds