Wall clock time and date at job start Mon Jan 13 2020 19:30:37 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 1.21278 * 1 3 3 C 1.50703 * 119.99985 * 2 1 4 4 C 1.53002 * 109.46830 * 359.97438 * 3 2 1 5 5 O 1.42664 * 109.50632 * 294.22873 * 4 3 2 6 Xx 1.42018 * 108.83925 * 240.00153 * 5 4 3 7 6 O 1.41996 * 126.48820 * 179.97438 * 6 5 4 8 7 C 1.57025 * 107.03368 * 0.03389 * 6 5 4 9 8 C 1.39052 * 132.97838 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.70998 * 180.02562 * 9 8 6 11 10 C 1.38344 * 120.06072 * 359.97438 * 10 9 8 12 11 C 1.38414 * 120.38092 * 0.02607 * 11 10 9 13 12 C 1.37932 * 120.07348 * 359.97438 * 12 11 10 14 13 N 1.34774 * 120.00327 * 179.97438 * 2 1 3 15 14 C 1.46499 * 120.00037 * 359.97438 * 14 2 1 16 15 C 1.50706 * 109.46676 * 84.99856 * 15 14 2 17 16 N 1.32509 * 126.60445 * 224.99851 * 16 15 14 18 17 N 1.28934 * 107.59386 * 179.97438 * 17 16 15 19 18 N 1.28757 * 109.00652 * 0.02562 * 18 17 16 20 19 N 1.28927 * 109.01282 * 359.97438 * 19 18 17 21 20 C 1.50696 * 109.47553 * 205.00052 * 15 14 2 22 21 C 1.38234 * 119.99962 * 319.72878 * 21 15 14 23 22 C 1.38237 * 120.00004 * 179.76500 * 22 21 15 24 23 C 1.38231 * 119.99846 * 0.50754 * 23 22 21 25 24 C 1.38238 * 119.99864 * 359.74916 * 24 23 22 26 25 C 1.38231 * 120.00027 * 140.00133 * 21 15 14 27 26 H 1.08998 * 109.47396 * 120.00085 * 3 2 1 28 27 H 1.08999 * 109.47216 * 240.00378 * 3 2 1 29 28 H 1.09000 * 109.49735 * 54.30422 * 4 3 2 30 29 H 0.96699 * 114.00297 * 0.05789 * 7 6 5 31 30 H 1.07999 * 120.14152 * 0.04891 * 9 8 6 32 31 H 1.08006 * 119.96711 * 180.02562 * 10 9 8 33 32 H 1.07995 * 119.81200 * 180.02562 * 11 10 9 34 33 H 1.07992 * 119.96470 * 180.02562 * 12 11 10 35 34 H 0.96995 * 120.00200 * 179.97438 * 14 2 1 36 35 H 1.08996 * 109.47220 * 325.00702 * 15 14 2 37 36 H 1.08005 * 119.99950 * 359.97438 * 22 21 15 38 37 H 1.08003 * 119.99918 * 180.22939 * 23 22 21 39 38 H 1.08003 * 119.99817 * 179.72453 * 24 23 22 40 39 H 1.08006 * 119.99325 * 179.97438 * 25 24 23 41 40 H 1.08003 * 120.00203 * 0.02562 * 26 21 15 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2434 2.4712 -1.2272 6 8 -0.0671 4.1003 -3.1458 7 6 1.4434 4.5429 -0.9881 8 6 2.0095 5.8060 -1.1211 9 6 2.8453 6.2889 -0.1333 10 6 3.1165 5.5180 0.9830 11 6 2.5547 4.2603 1.1185 12 6 1.7185 3.7675 0.1385 13 7 1.8867 -1.1671 0.0005 14 6 1.1543 -2.4359 0.0017 15 6 0.7954 -2.8099 -1.4135 16 7 -0.3772 -3.2563 -1.8395 17 7 -0.2791 -3.4595 -3.1090 18 7 0.9126 -3.1566 -3.4912 19 7 1.5916 -2.7555 -2.4712 20 6 2.0185 -3.5144 0.6025 21 6 3.3675 -3.5651 0.3048 22 6 4.1612 -4.5515 0.8597 23 6 3.6039 -5.4934 1.7041 24 6 2.2539 -5.4458 1.9976 25 6 1.4612 -4.4563 1.4469 26 1 2.5930 1.3629 0.8899 27 1 2.5929 1.3629 -0.8900 28 1 0.2796 2.3551 0.8336 29 1 -0.6458 3.4402 -3.5513 30 1 1.7962 6.4068 -1.9927 31 1 3.2869 7.2696 -0.2321 32 1 3.7703 5.8998 1.7531 33 1 2.7707 3.6645 1.9929 34 1 2.8567 -1.1671 0.0001 35 1 0.2438 -2.3293 0.5913 36 1 3.8019 -2.8320 -0.3588 37 1 5.2158 -4.5888 0.6300 38 1 4.2232 -6.2667 2.1342 39 1 1.8184 -6.1821 2.6571 40 1 0.4063 -4.4196 1.6757 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019838209.mol2 41 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 19:30:37 Heat of formation + Delta-G solvation = 154.377073 kcal Electronic energy + Delta-G solvation = -29889.514960 eV Core-core repulsion = 25518.943246 eV Total energy + Delta-G solvation = -4370.571714 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 14.37 seconds Orbital eigenvalues (eV) -43.37768 -41.34830 -40.79946 -39.92818 -37.04082 -36.27570 -33.16721 -32.91731 -32.74914 -32.61722 -31.83264 -31.80271 -31.32631 -30.81315 -27.40060 -25.42912 -23.83575 -23.54898 -23.03459 -22.83109 -22.32260 -21.38367 -21.10638 -18.83318 -18.00098 -17.38366 -17.20575 -17.17351 -16.74465 -16.41671 -16.11748 -15.97340 -15.87296 -15.50945 -15.35563 -15.19292 -14.95105 -14.59146 -14.33606 -14.24162 -14.22621 -14.02555 -13.78924 -13.68655 -13.41087 -12.90183 -12.50221 -12.47066 -12.13535 -11.91778 -11.45912 -11.15097 -11.13140 -11.06038 -10.77089 -10.72043 -10.68767 -10.41645 -10.32037 -10.01423 -9.85948 -9.83096 -9.66703 -6.89597 -2.83423 -0.60222 -0.31877 0.34364 0.48856 1.53735 1.93628 2.09017 2.09864 2.29150 2.75646 2.83391 2.85702 3.35848 3.56591 3.70252 3.72062 3.78107 3.81737 3.84633 3.91174 4.04974 4.14187 4.21635 4.23140 4.28678 4.34076 4.53981 4.62631 4.67790 4.70057 4.72855 4.92108 4.99191 5.00181 5.06739 5.12157 5.31283 5.36519 5.40437 5.53514 5.57701 5.58655 5.70550 5.82356 6.09499 6.23277 6.37454 6.48501 7.22959 8.96229 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.012908 B = 0.003298 C = 0.002818 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2168.746313 B = 8487.478678 C = 9931.985700 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.583 6.583 2 C 0.504 3.496 3 C -0.143 4.143 4 C 0.111 3.889 5 O -0.465 6.465 6 O -0.799 6.799 7 C 0.258 3.742 8 C -0.119 4.119 9 C -0.042 4.042 10 C -0.063 4.063 11 C -0.056 4.056 12 C -0.076 4.076 13 N -0.699 5.699 14 C 0.306 3.694 15 C 0.062 3.938 16 N -0.408 5.408 17 N -0.224 5.224 18 N -0.222 5.222 19 N -0.379 5.379 20 C -0.097 4.097 21 C -0.111 4.111 22 C -0.118 4.118 23 C -0.115 4.115 24 C -0.119 4.119 25 C -0.124 4.124 26 H 0.167 0.833 27 H 0.098 0.902 28 H 0.112 0.888 29 H 0.318 0.682 30 H 0.177 0.823 31 H 0.221 0.779 32 H 0.220 0.780 33 H 0.214 0.786 34 H 0.414 0.586 35 H 0.079 0.921 36 H 0.121 0.879 37 H 0.154 0.846 38 H 0.159 0.841 39 H 0.151 0.849 40 H 0.116 0.884 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.627 19.463 24.592 38.096 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 -0.462 6.462 2 C 0.292 3.708 3 C -0.183 4.183 4 C 0.047 3.953 5 O -0.412 6.412 6 O -0.628 6.628 7 C 0.251 3.749 8 C -0.136 4.136 9 C -0.059 4.059 10 C -0.080 4.080 11 C -0.073 4.073 12 C -0.076 4.076 13 N -0.352 5.352 14 C 0.196 3.804 15 C -0.222 4.222 16 N -0.272 5.272 17 N -0.216 5.216 18 N -0.214 5.214 19 N -0.244 5.244 20 C -0.099 4.099 21 C -0.129 4.129 22 C -0.136 4.136 23 C -0.133 4.133 24 C -0.137 4.137 25 C -0.142 4.142 26 H 0.185 0.815 27 H 0.116 0.884 28 H 0.128 0.872 29 H 0.150 0.850 30 H 0.194 0.806 31 H 0.238 0.762 32 H 0.237 0.763 33 H 0.231 0.769 34 H 0.253 0.747 35 H 0.097 0.903 36 H 0.139 0.861 37 H 0.171 0.829 38 H 0.177 0.823 39 H 0.168 0.832 40 H 0.134 0.866 Dipole moment (debyes) X Y Z Total from point charges 20.824 19.711 23.637 37.160 hybrid contribution -1.820 -1.114 -1.637 2.689 sum 19.005 18.597 22.000 34.511 Atomic orbital electron populations 1.90735 1.16778 1.88174 1.50480 1.21421 0.88056 0.86798 0.74476 1.22337 0.99038 0.89299 1.07599 1.20530 0.92980 0.89399 0.92411 1.95208 1.57595 1.59314 1.29082 1.93323 1.70265 1.43344 1.55831 1.30102 0.83430 0.92269 0.69093 1.22358 0.96346 0.90758 1.04182 1.22124 0.92582 1.02672 0.88521 1.22405 0.96385 0.90909 0.98265 1.21808 0.91535 0.97613 0.96342 1.22300 0.99630 0.94677 0.91041 1.45804 1.10613 1.03997 1.74818 1.17222 0.94305 0.82944 0.85881 1.26413 0.89445 1.07542 0.98793 1.74682 1.25158 1.21819 1.05552 1.77842 1.15418 1.23171 1.05154 1.77799 1.00680 1.18829 1.24088 1.74552 1.30687 1.22351 0.96789 1.19661 0.94723 0.97107 0.98408 1.21052 0.92653 1.00224 0.98969 1.21463 1.01015 0.94174 0.96916 1.21594 0.95090 0.98962 0.97609 1.21418 0.94467 0.97727 1.00102 1.21164 1.00293 0.95425 0.97345 0.81516 0.88412 0.87228 0.84973 0.80589 0.76234 0.76314 0.76946 0.74741 0.90261 0.86111 0.82862 0.82335 0.83152 0.86592 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 185. 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 -0.58 -31.93 15.10 9.99 0.15 -31.77 16 2 C 0.50 21.14 7.67 87.66 0.67 21.82 16 3 C -0.14 -3.95 5.39 29.85 0.16 -3.79 16 4 C 0.11 3.47 3.12 29.79 0.09 3.56 16 5 O -0.46 -23.52 13.97 -122.16 -1.71 -25.23 16 6 O -0.80 -44.37 18.54 -128.56 -2.38 -46.76 16 7 C 0.26 6.12 10.27 22.77 0.23 6.35 16 8 C -0.12 -1.22 10.09 22.43 0.23 -0.99 16 9 C -0.04 0.13 10.04 22.26 0.22 0.35 16 10 C -0.06 0.39 10.04 22.34 0.22 0.62 16 11 C -0.06 -0.04 10.04 22.24 0.22 0.18 16 12 C -0.08 -1.26 5.56 -19.69 -0.11 -1.37 16 13 N -0.70 -27.63 5.01 -449.69 -2.25 -29.88 16 14 C 0.31 14.52 2.71 43.50 0.12 14.64 16 15 C 0.06 3.83 7.16 138.33 0.99 4.82 16 16 N -0.41 -28.31 12.45 -50.84 -0.63 -28.94 16 17 N -0.22 -16.20 13.46 37.02 0.50 -15.70 16 18 N -0.22 -15.68 13.46 37.02 0.50 -15.18 16 19 N -0.38 -24.56 12.45 -50.84 -0.63 -25.19 16 20 C -0.10 -3.76 4.94 -19.87 -0.10 -3.86 16 21 C -0.11 -3.62 9.05 22.27 0.20 -3.42 16 22 C -0.12 -2.96 10.05 22.27 0.22 -2.73 16 23 C -0.11 -2.59 10.05 22.27 0.22 -2.37 16 24 C -0.12 -3.12 10.05 22.27 0.22 -2.89 16 25 C -0.12 -4.25 9.67 22.27 0.22 -4.04 16 26 H 0.17 2.04 8.14 -2.39 -0.02 2.02 16 27 H 0.10 2.81 8.14 -2.39 -0.02 2.79 16 28 H 0.11 3.44 7.93 -2.39 -0.02 3.42 16 29 H 0.32 18.01 9.30 -74.06 -0.69 17.32 16 30 H 0.18 1.79 8.06 -2.91 -0.02 1.77 16 31 H 0.22 -2.69 8.06 -2.91 -0.02 -2.71 16 32 H 0.22 -3.52 8.06 -2.91 -0.02 -3.55 16 33 H 0.21 -1.53 8.06 -2.91 -0.02 -1.55 16 34 H 0.41 12.85 6.89 -92.71 -0.64 12.21 16 35 H 0.08 4.05 7.44 -2.39 -0.02 4.03 16 36 H 0.12 3.90 6.94 -2.91 -0.02 3.88 16 37 H 0.15 2.79 8.06 -2.91 -0.02 2.76 16 38 H 0.16 2.33 8.06 -2.91 -0.02 2.31 16 39 H 0.15 2.95 8.06 -2.91 -0.02 2.93 16 40 H 0.12 4.03 8.04 -2.91 -0.02 4.00 16 Total: -1.00 -136.12 359.55 -4.03 -140.15 By element: Atomic # 1 Polarization: 53.24 SS G_CDS: -1.61 Total: 51.63 kcal Atomic # 6 Polarization: 22.83 SS G_CDS: 4.05 Total: 26.87 kcal Atomic # 7 Polarization: -112.37 SS G_CDS: -2.52 Total: -114.89 kcal Atomic # 8 Polarization: -99.82 SS G_CDS: -3.94 Total: -103.76 kcal Total: -136.12 -4.03 -140.15 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. REAL300019838209.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 294.525 kcal (2) G-P(sol) polarization free energy of solvation -136.122 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 158.403 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.026 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -140.148 kcal (6) G-S(sol) free energy of system = (1) + (5) 154.377 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.38 seconds