Wall clock time and date at job start Mon Jan 13 2020 19:17:48 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 1.53005 * 1 3 3 C 1.52999 * 109.47090 * 2 1 4 4 C 1.53001 * 109.46740 * 180.02562 * 3 2 1 5 5 C 1.53005 * 109.46584 * 184.99709 * 4 3 2 6 6 N 1.46492 * 109.47407 * 59.99703 * 3 2 1 7 7 C 1.34777 * 119.99989 * 60.00010 * 6 3 2 8 8 O 1.21273 * 120.00422 * 0.02562 * 7 6 3 9 9 C 1.50701 * 119.99839 * 179.97438 * 7 6 3 10 10 C 1.53003 * 109.47014 * 180.02562 * 9 7 6 11 11 O 1.42659 * 109.50015 * 294.22510 * 10 9 7 12 Xx 1.42024 * 108.84302 * 240.00004 * 11 10 9 13 12 O 1.41996 * 126.49638 * 179.97438 * 12 11 10 14 13 C 1.57034 * 107.02886 * 0.03709 * 12 11 10 15 14 C 1.39045 * 132.97399 * 179.97438 * 14 12 11 16 15 C 1.38113 * 119.70647 * 180.02562 * 15 14 12 17 16 C 1.38347 * 120.05880 * 359.97438 * 16 15 14 18 17 C 1.38411 * 120.38167 * 0.02975 * 17 16 15 19 18 C 1.37936 * 120.07345 * 359.97438 * 18 17 16 20 19 C 1.50698 * 109.46657 * 299.99513 * 3 2 1 21 20 N 1.32105 * 126.53451 * 180.02562 * 20 3 2 22 21 N 1.28944 * 107.64313 * 179.97438 * 21 20 3 23 22 N 1.28777 * 108.89112 * 0.02562 * 22 21 20 24 23 N 1.28934 * 108.89703 * 359.97438 * 23 22 21 25 24 H 1.09000 * 109.47183 * 300.00545 * 1 2 3 26 25 H 1.09003 * 109.46563 * 60.00764 * 1 2 3 27 26 H 1.09005 * 109.46747 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47183 * 239.99455 * 2 1 3 29 28 H 1.09002 * 109.47015 * 119.99520 * 2 1 3 30 29 H 1.09000 * 109.47145 * 304.99265 * 4 3 2 31 30 H 1.09000 * 109.47347 * 64.99786 * 4 3 2 32 31 H 1.09003 * 109.47042 * 180.02562 * 5 4 3 33 32 H 1.09000 * 109.47017 * 299.99635 * 5 4 3 34 33 H 1.09000 * 109.47215 * 59.99996 * 5 4 3 35 34 H 0.97001 * 119.99959 * 240.00247 * 6 3 2 36 35 H 1.08995 * 109.47561 * 300.00079 * 9 7 6 37 36 H 1.09003 * 109.47293 * 60.00448 * 9 7 6 38 37 H 1.08989 * 109.50016 * 54.29850 * 10 9 7 39 38 H 0.96710 * 113.99583 * 0.06483 * 13 12 11 40 39 H 1.07998 * 120.15088 * 0.04470 * 15 14 12 41 40 H 1.08004 * 119.97041 * 179.97438 * 16 15 14 42 41 H 1.07999 * 119.81331 * 180.02562 * 17 16 15 43 42 H 1.08003 * 119.96662 * 180.02562 * 18 17 16 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 6 2.0400 1.4425 0.0000 4 6 3.5700 1.4424 -0.0006 5 6 4.0801 2.8795 0.1250 6 7 1.5517 2.1331 1.1960 7 6 1.8772 1.6727 2.4202 8 8 2.5748 0.6870 2.5316 9 6 1.3753 2.3836 3.6506 10 6 1.8857 1.6627 4.8999 11 8 1.3032 0.3624 4.9708 12 8 -0.1700 -0.8753 6.6230 13 6 0.6995 1.6321 6.9234 14 6 0.1991 2.1106 8.1292 15 6 0.4994 3.3969 8.5326 16 6 1.2952 4.2039 7.7393 17 6 1.7948 3.7308 6.5384 18 6 1.5015 2.4479 6.1252 19 6 1.5377 2.1528 -1.2305 20 7 1.7763 3.4079 -1.5666 21 7 1.1732 3.6348 -2.6834 22 7 0.5656 2.5618 -3.0547 23 7 0.7751 1.6390 -2.1790 24 1 -0.3633 0.5139 0.8899 25 1 -0.3632 0.5137 -0.8901 26 1 -0.3633 -1.0277 0.0005 27 1 1.8934 -0.5139 -0.8899 28 1 1.8934 -0.5138 0.8900 29 1 3.9337 0.8529 0.8410 30 1 3.9330 1.0082 -0.9322 31 1 5.1701 2.8795 0.1241 32 1 3.7164 3.4689 -0.7166 33 1 3.7171 3.3137 1.0566 34 1 0.9940 2.9218 1.1070 35 1 1.7390 3.4111 3.6504 36 1 0.2853 2.3840 3.6508 37 1 2.9708 1.5731 4.8505 38 1 -0.1335 -1.6297 6.0190 39 1 -0.4214 1.4791 8.7478 40 1 0.1126 3.7730 9.4683 41 1 1.5278 5.2090 8.0588 42 1 2.4158 4.3664 5.9246 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019804030.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 19:17:48 Heat of formation + Delta-G solvation = 133.777010 kcal Electronic energy + Delta-G solvation = -29207.087624 eV Core-core repulsion = 25037.451948 eV Total energy + Delta-G solvation = -4169.635676 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 12.20 seconds Orbital eigenvalues (eV) -43.45186 -41.38741 -40.77631 -38.03193 -36.53981 -33.76465 -33.47647 -32.73256 -32.58107 -32.41055 -31.76649 -31.23410 -30.70112 -27.51475 -25.51059 -24.00620 -23.50333 -22.98701 -22.76738 -22.20213 -21.15121 -20.29275 -18.66999 -17.79332 -17.19462 -16.97418 -16.51039 -16.31314 -16.06177 -15.85667 -15.49664 -15.24322 -15.07252 -14.85257 -14.65692 -14.48996 -14.34161 -14.17523 -14.02834 -13.91518 -13.66559 -13.62226 -12.84057 -12.62362 -12.47429 -12.42335 -12.19816 -12.02112 -11.94915 -11.65686 -11.20742 -11.09362 -10.99730 -10.67721 -10.64088 -10.52423 -10.51036 -10.27350 -10.02027 -9.84958 -9.77412 -6.79562 -2.81269 -0.53911 -0.28054 1.71929 1.86128 2.12583 2.19426 2.52318 2.84195 2.94478 3.35063 3.41757 3.70081 3.76413 3.79720 3.85627 3.94127 4.01248 4.11300 4.28467 4.32341 4.34730 4.47652 4.55354 4.58782 4.59121 4.74219 4.78340 4.78718 4.93976 4.95345 5.01860 5.03751 5.04812 5.09011 5.14478 5.29728 5.32605 5.41193 5.44455 5.47805 5.61995 5.77093 5.96763 6.34113 6.51314 6.65208 7.32595 9.06955 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.018669 B = 0.003639 C = 0.003402 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1499.439028 B = 7692.149659 C = 8229.551751 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.113 4.113 3 C 0.297 3.703 4 C -0.118 4.118 5 C -0.139 4.139 6 N -0.704 5.704 7 C 0.517 3.483 8 O -0.563 6.563 9 C -0.151 4.151 10 C 0.118 3.882 11 O -0.447 6.447 12 O -0.785 6.785 13 C 0.259 3.741 14 C -0.119 4.119 15 C -0.046 4.046 16 C -0.069 4.069 17 C -0.063 4.063 18 C -0.078 4.078 19 C 0.067 3.933 20 N -0.373 5.373 21 N -0.219 5.219 22 N -0.223 5.223 23 N -0.385 5.385 24 H 0.038 0.962 25 H 0.062 0.938 26 H 0.053 0.947 27 H 0.055 0.945 28 H 0.074 0.926 29 H 0.083 0.917 30 H 0.046 0.954 31 H 0.059 0.941 32 H 0.057 0.943 33 H 0.058 0.942 34 H 0.402 0.598 35 H 0.146 0.854 36 H 0.099 0.901 37 H 0.112 0.888 38 H 0.323 0.677 39 H 0.178 0.822 40 H 0.217 0.783 41 H 0.212 0.788 42 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.015 12.008 29.562 32.050 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 -0.198 4.198 2 C -0.152 4.152 3 C 0.208 3.792 4 C -0.158 4.158 5 C -0.197 4.197 6 N -0.355 5.355 7 C 0.305 3.695 8 O -0.442 6.442 9 C -0.191 4.191 10 C 0.054 3.946 11 O -0.394 6.394 12 O -0.614 6.614 13 C 0.251 3.749 14 C -0.137 4.137 15 C -0.063 4.063 16 C -0.086 4.086 17 C -0.081 4.081 18 C -0.078 4.078 19 C -0.216 4.216 20 N -0.237 5.237 21 N -0.211 5.211 22 N -0.214 5.214 23 N -0.249 5.249 24 H 0.057 0.943 25 H 0.080 0.920 26 H 0.072 0.928 27 H 0.074 0.926 28 H 0.093 0.907 29 H 0.101 0.899 30 H 0.064 0.936 31 H 0.078 0.922 32 H 0.076 0.924 33 H 0.077 0.923 34 H 0.237 0.763 35 H 0.164 0.836 36 H 0.117 0.883 37 H 0.128 0.872 38 H 0.156 0.844 39 H 0.195 0.805 40 H 0.234 0.766 41 H 0.229 0.771 42 H 0.222 0.778 Dipole moment (debyes) X Y Z Total from point charges 3.002 12.206 29.162 31.756 hybrid contribution -0.400 -2.278 -1.040 2.536 sum 2.602 9.927 28.122 29.936 Atomic orbital electron populations 1.21732 0.95524 1.01103 1.01482 1.21638 0.96897 0.95066 1.01576 1.18007 0.93149 0.89646 0.78428 1.21757 0.93024 0.99475 1.01496 1.21702 0.99990 0.95334 1.02651 1.46020 1.53303 1.31627 1.04595 1.20920 0.79661 0.84313 0.84635 1.90634 1.39468 1.27176 1.86892 1.22342 1.03637 1.02130 0.91008 1.20413 0.97985 0.87073 0.89107 1.95149 1.57927 1.23755 1.62561 1.93377 1.83028 1.36862 1.48088 1.30172 1.04695 0.44724 0.95340 1.22303 1.01795 0.96998 0.92577 1.22058 0.96328 0.85613 1.02256 1.22323 0.92293 1.03078 0.90908 1.21736 0.99420 0.88617 0.98285 1.22374 0.96853 0.93351 0.95271 1.25555 1.03776 0.91883 1.00401 1.74507 1.23085 1.16317 1.09792 1.77930 1.12363 1.22366 1.08434 1.77968 1.23063 0.96452 1.23933 1.74563 1.18921 1.28148 1.03315 0.94255 0.91958 0.92778 0.92616 0.90707 0.89900 0.93559 0.92227 0.92434 0.92254 0.76304 0.83606 0.88301 0.87166 0.84426 0.80465 0.76614 0.77111 0.77814 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 174. 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 -0.14 -6.22 9.46 71.98 0.68 -5.53 16 2 C -0.11 -5.04 4.52 30.60 0.14 -4.90 16 3 C 0.30 13.04 0.42 2.86 0.00 13.04 16 4 C -0.12 -4.87 4.67 30.60 0.14 -4.73 16 5 C -0.14 -5.18 9.43 71.98 0.68 -4.51 16 6 N -0.70 -26.16 3.40 -426.35 -1.45 -27.62 16 7 C 0.52 17.89 6.92 87.66 0.61 18.50 16 8 O -0.56 -23.56 11.71 10.01 0.12 -23.45 16 9 C -0.15 -3.60 5.39 29.85 0.16 -3.44 16 10 C 0.12 3.06 3.12 29.79 0.09 3.15 16 11 O -0.45 -18.35 13.97 -122.16 -1.71 -20.06 16 12 O -0.78 -36.81 18.54 -128.57 -2.38 -39.20 16 13 C 0.26 5.08 10.27 22.77 0.23 5.32 16 14 C -0.12 -0.92 10.09 22.43 0.23 -0.70 16 15 C -0.05 0.17 10.04 22.27 0.22 0.39 16 16 C -0.07 0.40 10.04 22.34 0.22 0.62 16 17 C -0.06 -0.05 10.04 22.24 0.22 0.17 16 18 C -0.08 -1.09 5.56 -19.69 -0.11 -1.20 16 19 C 0.07 3.51 6.11 138.58 0.85 4.35 16 20 N -0.37 -20.60 10.04 -51.29 -0.52 -21.11 16 21 N -0.22 -13.29 13.47 37.02 0.50 -12.79 16 22 N -0.22 -13.78 13.47 37.02 0.50 -13.28 16 23 N -0.39 -22.50 9.55 -51.29 -0.49 -22.99 16 24 H 0.04 1.67 7.60 -2.39 -0.02 1.65 16 25 H 0.06 3.08 5.50 -2.39 -0.01 3.06 16 26 H 0.05 2.17 8.14 -2.38 -0.02 2.16 16 27 H 0.06 2.56 8.14 -2.39 -0.02 2.54 16 28 H 0.07 3.39 6.17 -2.39 -0.01 3.38 16 29 H 0.08 3.36 6.32 -2.39 -0.02 3.35 16 30 H 0.05 1.99 8.14 -2.39 -0.02 1.98 16 31 H 0.06 1.92 8.14 -2.39 -0.02 1.90 16 32 H 0.06 2.50 5.69 -2.39 -0.01 2.49 16 33 H 0.06 1.98 7.29 -2.39 -0.02 1.96 16 34 H 0.40 14.30 8.46 -92.71 -0.78 13.51 16 35 H 0.15 1.92 8.14 -2.39 -0.02 1.90 16 36 H 0.10 2.38 8.14 -2.39 -0.02 2.36 16 37 H 0.11 2.87 7.93 -2.39 -0.02 2.85 16 38 H 0.32 14.84 9.30 -74.05 -0.69 14.15 16 39 H 0.18 1.26 8.06 -2.91 -0.02 1.24 16 40 H 0.22 -2.67 8.06 -2.91 -0.02 -2.70 16 41 H 0.21 -3.04 8.06 -2.91 -0.02 -3.06 16 42 H 0.21 -1.11 8.06 -2.91 -0.02 -1.14 16 Total: -1.00 -103.52 345.59 -2.86 -106.37 By element: Atomic # 1 Polarization: 55.37 SS G_CDS: -1.79 Total: 53.58 kcal Atomic # 6 Polarization: 16.17 SS G_CDS: 4.37 Total: 20.54 kcal Atomic # 7 Polarization: -96.33 SS G_CDS: -1.46 Total: -97.79 kcal Atomic # 8 Polarization: -78.73 SS G_CDS: -3.97 Total: -82.70 kcal Total: -103.52 -2.86 -106.37 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. REAL300019804030.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 240.150 kcal (2) G-P(sol) polarization free energy of solvation -103.517 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 136.632 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.855 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.373 kcal (6) G-S(sol) free energy of system = (1) + (5) 133.777 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.20 seconds