Wall clock time and date at job start Fri Jan 17 2020 00:17:42 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 1.21915 * 1 3 3 O 1.21925 * 120.00073 * 2 1 4 4 C 1.50702 * 119.99866 * 179.97438 * 2 1 3 5 5 N 1.46904 * 109.46896 * 198.98023 * 4 2 1 6 6 H 1.00905 * 109.46862 * 185.79026 * 5 4 2 7 7 H 1.00895 * 109.46951 * 305.78566 * 5 4 2 8 8 C 1.46895 * 109.46894 * 65.79203 * 5 4 2 9 9 C 1.50705 * 109.47028 * 183.61384 * 8 5 4 10 10 C 1.37952 * 120.05913 * 105.83914 * 9 8 5 11 11 C 1.38398 * 120.11771 * 179.72736 * 10 9 8 12 12 C 1.38343 * 120.24739 * 0.54821 * 11 10 9 13 13 C 1.38004 * 120.12023 * 359.72857 * 12 11 10 14 14 C 1.39373 * 119.87613 * 359.97438 * 13 12 11 15 Xx 1.56999 * 120.12155 * 180.02562 * 14 13 12 16 15 O 1.42001 * 119.99888 * 310.51084 * 15 14 13 17 16 O 1.41991 * 120.00049 * 130.50870 * 15 14 13 18 17 C 1.50702 * 109.47174 * 78.97983 * 4 2 1 19 18 C 1.34241 * 126.49823 * 99.97395 * 18 4 2 20 19 N 1.36828 * 109.93562 * 180.02562 * 19 18 4 21 20 C 1.37692 * 109.87696 * 0.02562 * 20 19 18 22 21 C 1.39089 * 133.51345 * 179.97438 * 21 20 19 23 22 C 1.37786 * 119.77656 * 180.02562 * 22 21 20 24 23 C 1.38789 * 120.66531 * 0.02562 * 23 22 21 25 24 C 1.36663 * 120.53018 * 359.97438 * 24 23 22 26 25 C 1.39589 * 119.76430 * 359.97438 * 25 24 23 27 26 H 1.09000 * 109.47220 * 318.98079 * 4 2 1 28 27 H 1.08995 * 109.47563 * 303.61417 * 8 5 4 29 28 H 1.09006 * 109.47347 * 63.61759 * 8 5 4 30 29 H 1.07997 * 119.94319 * 359.97438 * 10 9 8 31 30 H 1.07999 * 119.87217 * 180.27685 * 11 10 9 32 31 H 1.07995 * 119.94427 * 179.74842 * 12 11 10 33 32 H 1.07994 * 120.06154 * 179.97438 * 13 12 11 34 33 H 0.96706 * 113.99999 * 4.89129 * 16 15 14 35 34 H 0.96705 * 114.00340 * 359.97438 * 17 15 14 36 35 H 1.07999 * 125.02828 * 359.97438 * 19 18 4 37 36 H 0.97002 * 125.06260 * 180.02562 * 20 19 18 38 37 H 1.07998 * 120.11085 * 0.30508 * 22 21 20 39 38 H 1.07995 * 119.67112 * 179.97438 * 23 22 21 40 39 H 1.08000 * 119.73438 * 179.97438 * 24 23 22 41 40 H 1.08003 * 120.11660 * 179.97438 * 25 24 23 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 1.8288 1.0559 0.0000 4 6 1.9726 -1.3051 0.0006 5 7 3.3517 -1.0741 0.4510 6 1 3.8823 -1.9277 0.3611 7 1 3.7744 -0.3542 -0.1157 8 6 3.3428 -0.6488 1.8569 9 6 4.7489 -0.3264 2.2931 10 6 5.1367 0.9869 2.4599 11 6 6.4260 1.2841 2.8659 12 6 7.3360 0.2677 3.0957 13 6 6.9605 -1.0494 2.9264 14 6 5.6616 -1.3547 2.5237 15 8 6.0332 -3.7293 1.5573 16 8 4.0309 -3.3266 2.9275 17 6 1.9886 -1.8766 -1.3938 18 6 2.9989 -1.8045 -2.2747 19 7 2.6505 -2.4369 -3.4370 20 6 1.3747 -2.9437 -3.3299 21 6 0.5520 -3.6573 -4.1951 22 6 -0.7092 -4.0324 -3.7864 23 6 -1.1690 -3.7050 -2.5184 24 6 -0.3774 -3.0045 -1.6523 25 6 0.9043 -2.6152 -2.0452 26 1 1.4828 -2.0072 0.6754 27 1 2.7170 0.2370 1.9647 28 1 2.9453 -1.4522 2.4772 29 1 4.4318 1.7844 2.2772 30 1 6.7240 2.3135 2.9995 31 1 8.3420 0.5054 3.4084 32 1 7.6717 -1.8420 3.1057 33 1 6.8635 -3.3372 1.2540 34 1 3.5511 -2.6568 3.4339 35 1 3.9462 -1.3186 -2.0932 36 1 3.2177 -2.5162 -4.2199 37 1 0.9023 -3.9204 -5.1822 38 1 -1.3468 -4.5861 -4.4596 39 1 -2.1604 -4.0063 -2.2138 40 1 -0.7421 -2.7529 -0.6674 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018479429.mol2 41 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 00:17:42 Heat of formation + Delta-G solvation = 135.111247 kcal Electronic energy + Delta-G solvation = -28002.280419 eV Core-core repulsion = 23906.802978 eV Total energy + Delta-G solvation = -4095.477442 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.137 amu Computer time = 1.86 seconds Orbital eigenvalues (eV) -42.94648 -41.79212 -40.44725 -38.78253 -37.90378 -35.21624 -34.43951 -33.56506 -33.36702 -32.84439 -31.95396 -30.73554 -30.27145 -28.11641 -27.24301 -23.96923 -23.91205 -23.02345 -22.74648 -21.94251 -20.80242 -19.66469 -19.25726 -18.21475 -17.90445 -17.18387 -17.03474 -16.84188 -16.59640 -16.16679 -16.04040 -15.87024 -15.81299 -15.53555 -15.46298 -15.23491 -14.99995 -14.76535 -14.58902 -14.32274 -13.84035 -13.75234 -13.44419 -13.27104 -12.73763 -12.70478 -12.63014 -11.92312 -11.76346 -11.59545 -11.03829 -10.66766 -10.63335 -10.60316 -10.44545 -10.32883 -10.03365 -9.32976 -8.73940 -6.97604 -2.92902 -0.66829 -0.31955 0.03714 0.54768 0.88182 1.37819 1.98579 2.08698 2.39269 2.57282 2.81146 2.84272 2.91037 3.15884 3.28294 3.39607 3.57125 3.64172 3.70590 3.77812 3.80997 3.86573 3.96412 4.05342 4.14252 4.19337 4.27015 4.34029 4.46182 4.52379 4.54608 4.63620 4.72182 4.77026 4.95930 5.05580 5.06100 5.26567 5.38437 5.47640 5.55026 5.64182 6.07819 6.08343 6.35770 6.51699 7.72616 7.96488 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.493 3.507 3 O -0.691 6.691 4 C 0.075 3.925 5 N -0.465 5.465 6 H 0.432 0.568 7 H 0.437 0.563 8 C 0.038 3.962 9 C -0.124 4.124 10 C -0.041 4.041 11 C -0.089 4.089 12 C -0.040 4.040 13 C -0.110 4.110 14 C 0.215 3.785 15 O -0.609 6.609 16 O -0.641 6.641 17 C -0.224 4.224 18 C 0.081 3.919 19 N -0.572 5.572 20 C 0.080 3.920 21 C -0.133 4.133 22 C -0.104 4.104 23 C -0.152 4.152 24 C -0.090 4.090 25 C -0.113 4.113 26 H 0.133 0.867 27 H 0.148 0.852 28 H 0.143 0.857 29 H 0.185 0.815 30 H 0.189 0.811 31 H 0.200 0.800 32 H 0.183 0.817 33 H 0.337 0.663 34 H 0.324 0.676 35 H 0.220 0.780 36 H 0.438 0.562 37 H 0.149 0.851 38 H 0.151 0.849 39 H 0.135 0.865 40 H 0.109 0.891 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.710 3.955 2.492 19.286 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 -0.611 6.611 2 C 0.327 3.673 3 O -0.608 6.608 4 C -0.033 4.033 5 N 0.041 4.959 6 H 0.267 0.733 7 H 0.272 0.728 8 C -0.084 4.084 9 C -0.125 4.125 10 C -0.059 4.059 11 C -0.106 4.106 12 C -0.058 4.058 13 C -0.127 4.127 14 C 0.200 3.800 15 O -0.435 6.435 16 O -0.467 6.467 17 C -0.232 4.232 18 C -0.048 4.048 19 N -0.176 5.176 20 C -0.027 4.027 21 C -0.153 4.153 22 C -0.123 4.123 23 C -0.171 4.171 24 C -0.109 4.109 25 C -0.118 4.118 26 H 0.151 0.849 27 H 0.166 0.834 28 H 0.160 0.840 29 H 0.202 0.798 30 H 0.206 0.794 31 H 0.217 0.783 32 H 0.200 0.800 33 H 0.171 0.829 34 H 0.158 0.842 35 H 0.237 0.763 36 H 0.279 0.721 37 H 0.167 0.833 38 H 0.169 0.831 39 H 0.153 0.847 40 H 0.127 0.873 Dipole moment (debyes) X Y Z Total from point charges 17.980 3.414 2.372 18.454 hybrid contribution -0.169 -0.807 -0.371 0.904 sum 17.811 2.608 2.001 18.111 Atomic orbital electron populations 1.90841 1.19456 1.89464 1.61313 1.18323 0.86414 0.86107 0.76409 1.90731 1.73105 1.33790 1.63188 1.22287 0.81157 1.04347 0.95497 1.43657 1.15743 1.20641 1.15885 0.73344 0.72776 1.22660 0.96624 1.08668 0.80442 1.19949 0.94269 0.89867 1.08454 1.21862 0.98597 0.91002 0.94425 1.22260 0.91471 1.03381 0.93516 1.22057 1.02944 0.86383 0.94367 1.22134 0.92904 0.99134 0.98558 1.30021 0.92503 0.52253 1.05222 1.94188 1.38817 1.31598 1.78943 1.94239 1.46086 1.30775 1.75611 1.19565 0.97119 1.10684 0.95863 1.22021 1.00213 0.97774 0.84817 1.41624 1.12642 1.47663 1.15664 1.18429 0.87271 1.01227 0.95749 1.20409 0.94021 1.01030 0.99825 1.21213 0.95476 0.99447 0.96124 1.20966 1.00703 1.00673 0.94794 1.20484 0.92846 0.97357 1.00202 1.19061 0.95285 1.02601 0.94836 0.84910 0.83446 0.83977 0.79802 0.79375 0.78297 0.79984 0.82868 0.84153 0.76319 0.72130 0.83324 0.83083 0.84732 0.87263 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -23.04 18.00 19.07 0.34 -22.70 16 2 C 0.49 9.34 6.41 71.24 0.46 9.80 16 3 O -0.69 -13.65 15.82 19.04 0.30 -13.34 16 4 C 0.07 0.21 2.80 43.42 0.12 0.34 16 5 N -0.46 5.57 1.14 -503.37 -0.57 4.99 16 6 H 0.43 -6.62 8.41 -89.69 -0.75 -7.37 16 7 H 0.44 -7.28 7.21 -89.70 -0.65 -7.93 16 8 C 0.04 -0.49 4.92 85.56 0.42 -0.07 16 9 C -0.12 2.25 5.36 -19.65 -0.11 2.15 16 10 C -0.04 0.88 9.66 22.24 0.21 1.10 16 11 C -0.09 2.23 10.04 22.33 0.22 2.46 16 12 C -0.04 1.02 10.03 22.24 0.22 1.24 16 13 C -0.11 2.27 9.91 22.49 0.22 2.49 16 14 C 0.22 -3.29 8.79 22.83 0.20 -3.09 16 15 O -0.61 -2.99 17.89 -127.47 -2.28 -5.27 16 16 O -0.64 -4.61 16.97 -127.47 -2.16 -6.77 16 17 C -0.22 -1.09 5.35 -18.63 -0.10 -1.19 16 18 C 0.08 -0.30 10.99 83.00 0.91 0.61 16 19 N -0.57 0.95 6.07 -187.61 -1.14 -0.19 16 20 C 0.08 0.55 7.28 39.03 0.28 0.83 16 21 C -0.13 -0.67 10.08 22.37 0.23 -0.44 16 22 C -0.10 -0.65 10.01 22.29 0.22 -0.43 16 23 C -0.15 -1.58 9.97 22.03 0.22 -1.36 16 24 C -0.09 -1.31 10.05 22.23 0.22 -1.09 16 25 C -0.11 -1.34 6.35 -20.20 -0.13 -1.47 16 26 H 0.13 0.49 8.10 -2.39 -0.02 0.47 16 27 H 0.15 -1.30 6.15 -2.39 -0.01 -1.31 16 28 H 0.14 -1.67 5.06 -2.38 -0.01 -1.69 16 29 H 0.18 -4.05 7.99 -2.91 -0.02 -4.08 16 30 H 0.19 -5.48 8.06 -2.91 -0.02 -5.51 16 31 H 0.20 -6.10 8.06 -2.91 -0.02 -6.12 16 32 H 0.18 -3.99 8.06 -2.91 -0.02 -4.02 16 33 H 0.34 -2.14 8.86 -74.05 -0.66 -2.80 16 34 H 0.32 -0.50 6.72 -74.05 -0.50 -1.00 16 35 H 0.22 -3.62 7.47 -2.91 -0.02 -3.65 16 36 H 0.44 -3.85 8.96 -92.71 -0.83 -4.68 16 37 H 0.15 -0.18 8.06 -2.91 -0.02 -0.21 16 38 H 0.15 0.09 8.06 -2.91 -0.02 0.06 16 39 H 0.13 0.92 8.06 -2.91 -0.02 0.89 16 40 H 0.11 1.83 8.06 -2.91 -0.02 1.81 16 Total: 0.00 -73.21 345.23 -5.31 -78.53 By element: Atomic # 1 Polarization: -43.47 SS G_CDS: -3.64 Total: -47.11 kcal Atomic # 6 Polarization: 8.03 SS G_CDS: 3.84 Total: 11.87 kcal Atomic # 7 Polarization: 6.51 SS G_CDS: -1.71 Total: 4.80 kcal Atomic # 8 Polarization: -44.28 SS G_CDS: -3.80 Total: -48.08 kcal Total: -73.21 -5.31 -78.53 kcal The number of atoms in the molecule is 40 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. REAL300018479429.mol2 41 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 213.639 kcal (2) G-P(sol) polarization free energy of solvation -73.214 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 140.425 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.314 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -78.528 kcal (6) G-S(sol) free energy of system = (1) + (5) 135.111 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.86 seconds