Wall clock time and date at job start Mon Jan 13 2020 22:33:25 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 1.22447 * 1 3 3 O 1.22448 * 120.00186 * 2 1 4 4 C 1.46535 * 120.00238 * 179.97438 * 2 1 3 5 5 C 1.37961 * 125.79576 * 0.02562 * 4 2 1 6 6 C 1.39713 * 106.87254 * 179.97438 * 5 4 2 7 7 C 1.38127 * 106.86851 * 359.97438 * 6 5 4 8 8 C 1.46432 * 125.79787 * 179.97438 * 7 6 5 9 9 C 1.35156 * 120.00031 * 180.02562 * 8 7 6 10 10 C 1.46507 * 120.00051 * 179.72915 * 9 8 7 11 11 O 1.21695 * 120.00065 * 355.14287 * 10 9 8 12 12 N 1.34776 * 120.00390 * 175.14667 * 10 9 8 13 13 C 1.46885 * 120.46753 * 4.85151 * 12 10 9 14 14 C 1.52888 * 109.00477 * 235.44931 * 13 12 10 15 15 C 1.52756 * 109.16131 * 307.68852 * 14 13 12 16 16 C 1.53398 * 113.52751 * 188.80443 * 15 14 13 17 17 C 1.53855 * 86.97949 * 89.33284 * 16 15 14 18 18 C 1.53003 * 113.60245 * 139.72308 * 17 16 15 19 Xx 1.57001 * 109.47017 * 87.43776 * 18 17 16 20 19 O 1.41998 * 119.99924 * 359.97438 * 19 18 17 21 20 O 1.42000 * 119.99981 * 179.97438 * 19 18 17 22 21 C 1.53427 * 113.48086 * 286.64274 * 15 14 13 23 22 C 1.52758 * 113.00687 * 57.65550 * 15 14 13 24 23 C 1.46879 * 120.47533 * 185.12584 * 12 10 9 25 24 O 1.34493 * 108.40775 * 0.26217 * 7 6 5 26 25 H 1.08004 * 126.56842 * 0.02562 * 5 4 2 27 26 H 1.07995 * 126.56705 * 179.97438 * 6 5 4 28 27 H 1.08001 * 120.00266 * 0.02562 * 8 7 6 29 28 H 1.08001 * 120.00234 * 0.02562 * 9 8 7 30 29 H 1.08996 * 109.58902 * 355.27556 * 13 12 10 31 30 H 1.08993 * 109.59079 * 115.70502 * 13 12 10 32 31 H 1.08994 * 109.59896 * 187.71599 * 14 13 12 33 32 H 1.09004 * 109.40007 * 67.52874 * 14 13 12 34 33 H 1.08990 * 113.62850 * 203.85506 * 16 15 14 35 34 H 1.09003 * 113.62681 * 334.81394 * 16 15 14 36 35 H 1.08998 * 113.60497 * 270.59765 * 17 16 15 37 36 H 1.08995 * 109.47154 * 207.44191 * 18 17 16 38 37 H 1.09004 * 109.46895 * 327.43674 * 18 17 16 39 38 H 0.96698 * 114.00087 * 180.02562 * 20 19 18 40 39 H 0.96689 * 114.00169 * 179.97438 * 21 19 18 41 40 H 1.08999 * 113.63171 * 25.14198 * 22 15 14 42 41 H 1.08996 * 113.63206 * 156.10383 * 22 15 14 43 42 H 1.08999 * 109.53573 * 182.32267 * 23 15 14 44 43 H 1.09004 * 109.52953 * 62.09967 * 23 15 14 45 44 H 1.08993 * 109.58760 * 244.29237 * 24 12 10 46 45 H 1.08999 * 109.58441 * 4.57932 * 24 12 10 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 1.2245 0.0000 0.0000 3 8 1.8367 1.0604 0.0000 4 6 1.9572 -1.2690 0.0006 5 6 1.3916 -2.5273 0.0006 6 6 2.4449 -3.4453 0.0006 7 6 3.6155 -2.7122 0.0000 8 6 4.9718 -3.2642 0.0003 9 6 6.0390 -2.4348 0.0001 10 6 7.3960 -2.9870 0.0064 11 8 7.5634 -4.1887 0.1011 12 7 8.4589 -2.1643 -0.0925 13 6 8.2746 -0.7071 -0.1002 14 6 8.9266 -0.1294 -1.3567 15 6 10.3693 -0.6236 -1.4453 16 6 11.1847 0.0617 -2.5492 17 6 11.5608 1.1225 -1.5002 18 6 13.0205 1.5737 -1.5815 19 8 11.9935 3.2355 -3.2828 20 8 14.4125 3.3500 -2.8535 21 6 11.3077 0.0447 -0.4320 22 6 10.4785 -2.1472 -1.4628 23 6 9.8174 -2.7121 -0.2001 24 8 3.2981 -1.4052 0.0054 25 1 0.3366 -2.7587 -0.0001 26 1 2.3600 -4.5219 0.0011 27 1 5.1195 -4.3340 0.0007 28 1 5.8914 -1.3649 0.0002 29 1 7.2100 -0.4734 -0.1025 30 1 8.7438 -0.2747 0.7834 31 1 8.9167 0.9593 -1.3062 32 1 8.3737 -0.4597 -2.2361 33 1 12.0322 -0.5288 -2.8968 34 1 10.5751 0.4508 -3.3649 35 1 10.8609 1.9568 -1.4528 36 1 13.3531 1.9067 -0.5984 37 1 13.6406 0.7403 -1.9117 38 1 12.1699 3.9650 -3.8925 39 1 14.3902 4.0700 -3.4984 40 1 10.7972 0.4199 0.4549 41 1 12.1894 -0.5505 -0.1944 42 1 11.5290 -2.4371 -1.4851 43 1 9.9725 -2.5386 -2.3454 44 1 10.3980 -2.4243 0.6763 45 1 9.7690 -3.7990 -0.2656 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850818.mol2 46 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 22:33:25 Heat of formation + Delta-G solvation = -75.716700 kcal Electronic energy + Delta-G solvation = -30321.907193 eV Core-core repulsion = 25732.608015 eV Total energy + Delta-G solvation = -4589.299178 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.164 amu Computer time = 2.06 seconds Orbital eigenvalues (eV) -43.43662 -42.01787 -40.51836 -39.57746 -37.23136 -35.35646 -35.02540 -33.92364 -33.02561 -32.71225 -32.25401 -32.19068 -30.12057 -28.80765 -26.98641 -26.12324 -24.52406 -24.34170 -22.89011 -22.28673 -21.34056 -20.88744 -20.15593 -19.06441 -18.52482 -17.81515 -17.34794 -17.08832 -16.75521 -16.29922 -16.25937 -16.03303 -15.72353 -15.52871 -15.49785 -15.36532 -15.13511 -14.88231 -14.75450 -14.28207 -14.19127 -14.18819 -13.98895 -13.55316 -13.47513 -13.33919 -13.09304 -12.96732 -12.42601 -12.31696 -12.19220 -11.66071 -11.57834 -11.37333 -11.09255 -10.96259 -10.95357 -10.90879 -10.83429 -10.74523 -10.61181 -10.36014 -9.92392 -9.70534 -9.05919 -6.33292 -1.84449 -0.62288 0.72056 1.53878 1.76962 1.94752 2.24556 2.84987 3.10611 3.14696 3.17804 3.28360 3.39373 3.51044 3.66136 3.73959 3.83492 3.88082 3.90921 4.00479 4.05458 4.10858 4.21774 4.37217 4.45706 4.50771 4.60323 4.62750 4.64787 4.66689 4.75922 4.78026 4.86755 4.87113 4.95420 4.99876 5.05235 5.09800 5.10722 5.13873 5.33343 5.36990 5.47757 5.57413 5.98037 6.24432 6.58598 6.77546 7.03589 7.46416 7.92296 Molecular weight = 335.16amu Principal moments of inertia in cm(-1) A = 0.013186 B = 0.002446 C = 0.002113 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2122.932483 B =11442.792979 C =13246.856436 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.545 3.455 3 O -0.710 6.710 4 C -0.090 4.090 5 C -0.170 4.170 6 C -0.158 4.158 7 C -0.032 4.032 8 C 0.023 3.977 9 C -0.216 4.216 10 C 0.555 3.445 11 O -0.576 6.576 12 N -0.600 5.600 13 C 0.098 3.902 14 C -0.117 4.117 15 C -0.076 4.076 16 C -0.126 4.126 17 C -0.172 4.172 18 C 0.400 3.600 19 O -0.750 6.750 20 O -0.802 6.802 21 C -0.074 4.074 22 C -0.109 4.109 23 C 0.107 3.893 24 O -0.163 6.163 25 H 0.163 0.837 26 H 0.204 0.796 27 H 0.181 0.819 28 H 0.132 0.868 29 H 0.077 0.923 30 H 0.102 0.898 31 H 0.086 0.914 32 H 0.053 0.947 33 H 0.119 0.881 34 H 0.053 0.947 35 H 0.121 0.879 36 H 0.183 0.817 37 H 0.183 0.817 38 H 0.324 0.676 39 H 0.322 0.678 40 H 0.109 0.891 41 H 0.144 0.856 42 H 0.117 0.883 43 H 0.052 0.948 44 H 0.098 0.902 45 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 30.157 -11.836 2.147 32.468 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 -0.608 6.608 2 C 0.382 3.618 3 O -0.627 6.627 4 C -0.143 4.143 5 C -0.189 4.189 6 C -0.176 4.176 7 C -0.082 4.082 8 C 0.004 3.996 9 C -0.237 4.237 10 C 0.346 3.654 11 O -0.459 6.459 12 N -0.332 5.332 13 C -0.024 4.024 14 C -0.155 4.155 15 C -0.076 4.076 16 C -0.163 4.163 17 C -0.190 4.190 18 C 0.362 3.638 19 O -0.581 6.581 20 O -0.634 6.634 21 C -0.110 4.110 22 C -0.147 4.147 23 C -0.014 4.014 24 O -0.058 6.058 25 H 0.181 0.819 26 H 0.221 0.779 27 H 0.198 0.802 28 H 0.149 0.851 29 H 0.095 0.905 30 H 0.120 0.880 31 H 0.105 0.895 32 H 0.072 0.928 33 H 0.138 0.862 34 H 0.072 0.928 35 H 0.139 0.861 36 H 0.201 0.799 37 H 0.201 0.799 38 H 0.157 0.843 39 H 0.155 0.845 40 H 0.128 0.872 41 H 0.162 0.838 42 H 0.135 0.865 43 H 0.071 0.929 44 H 0.116 0.884 45 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges 30.159 -13.025 3.238 33.010 hybrid contribution -0.835 1.892 -1.634 2.636 sum 29.324 -11.133 1.604 31.407 Atomic orbital electron populations 1.90791 1.16755 1.89943 1.63273 1.16067 0.85296 0.84181 0.76242 1.90760 1.74149 1.35416 1.62401 1.25418 0.79958 1.00566 1.08362 1.22416 1.01800 0.90337 1.04378 1.22560 0.88964 1.01904 1.04203 1.21895 0.96507 0.80664 1.09177 1.21662 0.84898 1.00808 0.92213 1.23235 0.92551 1.01167 1.06763 1.18120 0.85409 0.85759 0.76084 1.90767 1.86860 1.15865 1.52369 1.47987 1.06802 1.07044 1.71340 1.21948 1.02378 0.78414 0.99639 1.21663 0.95018 1.01237 0.97552 1.21393 0.93617 0.95181 0.97415 1.23285 1.01187 0.95587 0.96272 1.24067 0.95268 0.98588 1.01042 1.33015 0.99200 0.59061 0.72518 1.93407 1.42681 1.55624 1.66430 1.93351 1.49546 1.56159 1.64329 1.23409 1.01080 0.91390 0.95123 1.21864 1.02931 0.92971 0.96942 1.21833 0.80536 0.99551 0.99526 1.84105 1.24269 1.27810 1.69628 0.81908 0.77911 0.80172 0.85066 0.90477 0.88044 0.89542 0.92773 0.86236 0.92838 0.86089 0.79938 0.79910 0.84288 0.84458 0.87235 0.83756 0.86467 0.92927 0.88354 0.90484 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 -0.69 -49.62 17.77 17.28 0.31 -49.32 16 2 C 0.55 37.31 8.03 69.98 0.56 37.87 16 3 O -0.71 -52.58 18.01 20.27 0.37 -52.21 16 4 C -0.09 -4.95 7.17 24.37 0.17 -4.77 16 5 C -0.17 -7.49 10.64 22.56 0.24 -7.25 16 6 C -0.16 -5.34 10.88 22.60 0.25 -5.10 16 7 C -0.03 -1.16 7.02 24.38 0.17 -0.99 16 8 C 0.02 0.66 9.64 23.69 0.23 0.89 16 9 C -0.22 -5.84 9.01 23.72 0.21 -5.63 16 10 C 0.56 13.44 7.61 86.40 0.66 14.10 16 11 O -0.58 -16.82 15.66 -4.33 -0.07 -16.89 16 12 N -0.60 -9.63 2.95 -824.41 -2.43 -12.06 16 13 C 0.10 1.26 6.18 86.27 0.53 1.79 16 14 C -0.12 -1.25 5.18 30.48 0.16 -1.09 16 15 C -0.08 -0.27 0.76 -52.07 -0.04 -0.31 16 16 C -0.13 -0.57 6.78 31.02 0.21 -0.36 16 17 C -0.17 -0.27 2.96 -10.22 -0.03 -0.30 16 18 C 0.40 0.03 9.53 71.98 0.69 0.71 16 19 O -0.75 -22.25 16.53 -127.47 -2.11 -24.35 16 20 O -0.80 -24.83 17.78 -127.47 -2.27 -27.09 16 21 C -0.07 0.34 6.41 31.02 0.20 0.54 16 22 C -0.11 -0.47 5.25 30.62 0.16 -0.31 16 23 C 0.11 0.98 6.29 86.41 0.54 1.53 16 24 O -0.16 -7.90 10.28 -3.73 -0.04 -7.93 16 25 H 0.16 6.74 8.06 -2.91 -0.02 6.71 16 26 H 0.20 4.62 8.06 -2.91 -0.02 4.59 16 27 H 0.18 4.19 7.53 -2.91 -0.02 4.16 16 28 H 0.13 3.70 5.56 -2.91 -0.02 3.69 16 29 H 0.08 1.37 5.26 -2.39 -0.01 1.36 16 30 H 0.10 0.76 7.41 -2.39 -0.02 0.74 16 31 H 0.09 0.91 7.30 -2.39 -0.02 0.89 16 32 H 0.05 0.86 8.14 -2.38 -0.02 0.84 16 33 H 0.12 -0.09 7.85 -2.39 -0.02 -0.10 16 34 H 0.05 0.68 8.09 -2.39 -0.02 0.66 16 35 H 0.12 1.02 7.19 -2.39 -0.02 1.00 16 36 H 0.18 -1.61 8.14 -2.39 -0.02 -1.63 16 37 H 0.18 -1.65 7.84 -2.38 -0.02 -1.67 16 38 H 0.32 9.40 8.90 -74.06 -0.66 8.74 16 39 H 0.32 9.56 8.90 -74.06 -0.66 8.90 16 40 H 0.11 -0.57 7.33 -2.39 -0.02 -0.58 16 41 H 0.14 -1.84 8.03 -2.39 -0.02 -1.86 16 42 H 0.12 -0.31 8.12 -2.39 -0.02 -0.33 16 43 H 0.05 0.51 8.14 -2.38 -0.02 0.49 16 44 H 0.10 0.34 8.05 -2.39 -0.02 0.33 16 45 H 0.08 1.07 7.00 -2.39 -0.02 1.05 16 Total: -1.00 -117.55 379.25 -3.00 -120.55 By element: Atomic # 1 Polarization: 39.65 SS G_CDS: -1.68 Total: 37.97 kcal Atomic # 6 Polarization: 26.42 SS G_CDS: 4.91 Total: 31.33 kcal Atomic # 7 Polarization: -9.63 SS G_CDS: -2.43 Total: -12.06 kcal Atomic # 8 Polarization: -173.99 SS G_CDS: -3.81 Total: -177.80 kcal Total: -117.55 -3.00 -120.55 kcal The number of atoms in the molecule is 45 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. REAL300009850818.mol2 46 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 44.836 kcal (2) G-P(sol) polarization free energy of solvation -117.552 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -72.716 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.001 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.553 kcal (6) G-S(sol) free energy of system = (1) + (5) -75.717 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.06 seconds