Wall clock time and date at job start Mon Jan 13 2020 22:31:29 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 1.52993 * 1 3 3 H 1.09002 * 115.55095 * 2 1 4 4 C 1.52998 * 117.52296 * 214.29686 * 2 1 3 5 5 C 1.52998 * 60.00359 * 252.51784 * 4 2 1 6 6 C 1.50699 * 117.51884 * 107.47614 * 5 4 2 7 7 O 1.21921 * 119.99918 * 200.16838 * 6 5 4 8 8 O 1.21920 * 119.99780 * 20.17275 * 6 5 4 9 9 C 1.50695 * 117.49851 * 252.50885 * 5 4 2 10 10 O 1.21285 * 120.00058 * 84.29719 * 9 5 4 11 11 N 1.34775 * 120.00275 * 264.30078 * 9 5 4 12 12 C 1.46879 * 120.47609 * 175.32871 * 11 9 5 13 13 C 1.53330 * 108.77072 * 235.74144 * 12 11 9 14 14 C 1.52759 * 109.09813 * 307.47174 * 13 12 11 15 15 C 1.53394 * 113.52790 * 188.92896 * 14 13 12 16 16 C 1.53850 * 86.97961 * 89.33237 * 15 14 13 17 17 C 1.52997 * 113.67849 * 139.73378 * 16 15 14 18 Xx 1.57004 * 109.47004 * 87.40180 * 17 16 15 19 18 O 1.42001 * 120.00135 * 150.00557 * 18 17 16 20 19 O 1.42000 * 119.99930 * 329.99551 * 18 17 16 21 20 C 1.53422 * 113.47784 * 286.76839 * 14 13 12 22 21 C 1.52758 * 113.00643 * 57.78086 * 14 13 12 23 22 C 1.46879 * 120.46805 * 355.60183 * 11 9 5 24 23 H 1.08994 * 109.47231 * 274.32948 * 1 2 3 25 24 H 1.08997 * 109.47468 * 34.33383 * 1 2 3 26 25 H 1.09008 * 109.46883 * 154.32980 * 1 2 3 27 26 H 1.09003 * 117.50522 * 145.02498 * 4 2 1 28 27 H 1.09001 * 117.49925 * 0.02562 * 4 2 1 29 28 H 1.09005 * 109.58705 * 355.52131 * 12 11 9 30 29 H 1.08992 * 109.59097 * 115.95158 * 12 11 9 31 30 H 1.08992 * 109.53150 * 187.58246 * 13 12 11 32 31 H 1.09006 * 109.59283 * 67.39243 * 13 12 11 33 32 H 1.08994 * 113.62805 * 203.85506 * 15 14 13 34 33 H 1.09000 * 113.62452 * 334.81057 * 15 14 13 35 34 H 1.08998 * 113.60461 * 270.59338 * 16 15 14 36 35 H 1.08995 * 109.47592 * 207.40189 * 17 16 15 37 36 H 1.09000 * 109.47423 * 327.40393 * 17 16 15 38 37 H 0.96697 * 114.00298 * 179.97438 * 19 18 17 39 38 H 0.96698 * 113.99745 * 179.97438 * 20 18 17 40 39 H 1.09000 * 113.63362 * 25.14081 * 21 14 13 41 40 H 1.08998 * 113.63029 * 156.01702 * 21 14 13 42 41 H 1.08992 * 109.53249 * 182.32970 * 22 14 13 43 42 H 1.08998 * 109.59430 * 62.13518 * 22 14 13 44 43 H 1.09001 * 109.59031 * 244.04183 * 23 11 9 45 44 H 1.09003 * 109.59139 * 4.32300 * 23 11 9 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 1.5299 0.0000 0.0000 3 1 2.0001 0.9834 0.0000 4 6 2.2369 -1.1209 -0.7645 5 6 2.2365 -1.1207 0.7654 6 6 1.3721 -2.1401 1.4616 7 8 1.0406 -1.9676 2.6221 8 8 1.0043 -3.1373 0.8643 9 6 3.5290 -0.7804 1.4616 10 8 3.8297 0.3795 1.6489 11 7 4.3508 -1.7650 1.8759 12 6 5.6588 -1.4459 2.4630 13 6 6.7476 -2.1777 1.6694 14 6 6.3937 -3.6614 1.5865 15 6 7.5175 -4.5273 1.0032 16 6 8.0358 -4.6813 2.4435 17 6 8.5325 -6.0910 2.7705 18 8 10.8977 -7.0983 3.0896 19 8 10.5618 -5.4541 1.2915 20 6 6.5943 -4.4125 2.9091 21 6 5.0316 -3.9153 0.9431 22 6 3.9536 -3.1726 1.7413 23 1 -0.3633 0.0776 1.0247 24 1 -0.3634 0.8486 -0.5796 25 1 -0.3633 -0.9263 -0.4452 26 1 3.1721 -0.8750 -1.2677 27 1 1.6121 -1.8585 -1.2682 28 1 5.8297 -0.3705 2.4118 29 1 5.6823 -1.7726 3.5026 30 1 7.7071 -2.0595 2.1727 31 1 6.8095 -1.7611 0.6640 32 1 7.1663 -5.4606 0.5632 33 1 8.1971 -3.9794 0.3505 34 1 8.7417 -3.9049 2.7387 35 1 8.4218 -6.2766 3.8388 36 1 7.9466 -6.8212 2.2122 37 1 11.8106 -7.1092 2.7709 38 1 11.5024 -5.5995 1.1211 39 1 6.5315 -3.7723 3.7891 40 1 5.9869 -5.3133 2.9965 41 1 4.8188 -4.9842 0.9502 42 1 5.0393 -3.5520 -0.0845 43 1 3.8569 -3.6212 2.7300 44 1 2.9999 -3.2348 1.2172 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850813.mol2 45 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 22:31:29 Heat of formation + Delta-G solvation = -78.827741 kcal Electronic energy + Delta-G solvation = -27769.553988 eV Core-core repulsion = 23727.942900 eV Total energy + Delta-G solvation = -4041.611088 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -42.19342 -41.14536 -39.43046 -37.63655 -36.81924 -34.87237 -32.96137 -32.66116 -32.36087 -32.15304 -29.89882 -28.76814 -27.00293 -26.02191 -24.81746 -24.02443 -22.23696 -21.99722 -21.07797 -19.62738 -18.77151 -17.94114 -17.42884 -16.77910 -16.50380 -16.16658 -15.78835 -15.75795 -15.63053 -15.42126 -15.27286 -15.18228 -14.79085 -14.62696 -14.30665 -14.06631 -13.95809 -13.91536 -13.50319 -13.30729 -13.07682 -13.03087 -12.48275 -12.42205 -12.31255 -12.25910 -11.74488 -11.49917 -11.37720 -11.16265 -11.00229 -10.93871 -10.77039 -10.75728 -10.32382 -10.19415 -9.87251 -9.70813 -9.56489 -6.28805 -1.88402 1.44298 1.97189 2.53260 2.83723 3.06455 3.14655 3.18269 3.38667 3.48270 3.53266 3.69398 3.75182 3.82662 3.94460 4.03456 4.05424 4.16722 4.21919 4.32282 4.34532 4.39815 4.51064 4.60419 4.61210 4.65342 4.67801 4.69845 4.78877 4.80882 4.90211 4.95488 5.00189 5.01006 5.03843 5.08090 5.11218 5.29958 5.33158 5.33638 5.62128 6.25905 6.63078 6.83939 7.07818 7.92883 8.35146 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.028728 B = 0.003840 C = 0.003709 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 974.410825 B = 7290.100501 C = 7546.642078 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.114 4.114 2 C -0.114 4.114 3 H 0.115 0.885 4 C -0.112 4.112 5 C -0.249 4.249 6 C 0.543 3.457 7 O -0.727 6.727 8 O -0.706 6.706 9 C 0.563 3.437 10 O -0.585 6.585 11 N -0.599 5.599 12 C 0.105 3.895 13 C -0.101 4.101 14 C -0.080 4.080 15 C -0.113 4.113 16 C -0.162 4.162 17 C 0.405 3.595 18 O -0.813 6.813 19 O -0.736 6.736 20 C -0.083 4.083 21 C -0.102 4.102 22 C 0.085 3.915 23 H 0.034 0.966 24 H 0.098 0.902 25 H 0.048 0.952 26 H 0.111 0.889 27 H 0.103 0.897 28 H 0.074 0.926 29 H 0.083 0.917 30 H 0.103 0.897 31 H 0.060 0.940 32 H 0.113 0.887 33 H 0.067 0.933 34 H 0.134 0.866 35 H 0.179 0.821 36 H 0.182 0.818 37 H 0.320 0.680 38 H 0.326 0.674 39 H 0.105 0.895 40 H 0.130 0.870 41 H 0.104 0.896 42 H 0.061 0.939 43 H 0.064 0.936 44 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.824 -4.475 -1.278 11.782 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 -0.171 4.171 2 C -0.133 4.133 3 H 0.133 0.867 4 C -0.150 4.150 5 C -0.254 4.254 6 C 0.380 3.620 7 O -0.644 6.644 8 O -0.623 6.623 9 C 0.353 3.647 10 O -0.467 6.467 11 N -0.331 5.331 12 C -0.016 4.016 13 C -0.139 4.139 14 C -0.081 4.081 15 C -0.150 4.150 16 C -0.179 4.179 17 C 0.367 3.633 18 O -0.644 6.644 19 O -0.568 6.568 20 C -0.120 4.120 21 C -0.140 4.140 22 C -0.037 4.037 23 H 0.053 0.947 24 H 0.117 0.883 25 H 0.067 0.933 26 H 0.129 0.871 27 H 0.122 0.878 28 H 0.092 0.908 29 H 0.101 0.899 30 H 0.122 0.878 31 H 0.079 0.921 32 H 0.131 0.869 33 H 0.085 0.915 34 H 0.152 0.848 35 H 0.197 0.803 36 H 0.200 0.800 37 H 0.153 0.847 38 H 0.159 0.841 39 H 0.124 0.876 40 H 0.148 0.852 41 H 0.123 0.877 42 H 0.079 0.921 43 H 0.082 0.918 44 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 9.223 -4.042 -0.564 10.086 hybrid contribution 1.599 0.304 -0.375 1.671 sum 10.822 -3.738 -0.939 11.488 Atomic orbital electron populations 1.21295 0.92039 1.02663 1.01082 1.22355 0.96057 0.93929 1.00969 0.86721 1.22984 1.02599 1.00094 0.89281 1.23027 0.98500 1.06511 0.97358 1.17192 0.77962 0.82683 0.84124 1.90634 1.66533 1.83255 1.24023 1.90603 1.64971 1.34620 1.72110 1.19490 0.83562 0.84617 0.77071 1.90522 1.76189 1.20693 1.59308 1.47925 1.17881 1.06665 1.60587 1.21789 0.81100 1.01102 0.97612 1.21667 0.97974 0.93348 1.00879 1.21469 0.94778 0.94662 0.97153 1.23170 0.95529 1.01229 0.95046 1.23979 0.96686 0.96579 1.00688 1.33005 0.26185 1.00120 1.04025 1.93387 1.28069 1.77059 1.65904 1.93417 1.26112 1.72072 1.65191 1.23371 0.87433 1.02551 0.98661 1.21787 0.92208 1.01322 0.98670 1.22207 1.00512 0.79717 1.01287 0.94706 0.88326 0.93317 0.87088 0.87846 0.90785 0.89909 0.87835 0.92096 0.86859 0.91455 0.84836 0.80330 0.80028 0.84707 0.84067 0.87634 0.85158 0.87719 0.92063 0.91800 0.90037 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.11 -4.59 9.21 71.98 0.66 -3.93 16 2 C -0.11 -4.90 5.91 -10.79 -0.06 -4.96 16 3 H 0.11 4.65 7.76 -2.39 -0.02 4.63 16 4 C -0.11 -4.51 9.39 30.59 0.29 -4.22 16 5 C -0.25 -12.24 1.78 -53.67 -0.10 -12.34 16 6 C 0.54 32.61 3.96 71.24 0.28 32.89 16 7 O -0.73 -49.81 17.94 19.05 0.34 -49.47 16 8 O -0.71 -44.47 16.19 19.06 0.31 -44.16 16 9 C 0.56 26.32 7.12 87.66 0.62 26.94 16 10 O -0.59 -29.11 15.79 -3.05 -0.05 -29.16 16 11 N -0.60 -22.37 2.94 -818.62 -2.41 -24.78 16 12 C 0.11 2.88 6.28 86.42 0.54 3.42 16 13 C -0.10 -1.90 5.20 30.62 0.16 -1.74 16 14 C -0.08 -1.18 0.76 -52.07 -0.04 -1.22 16 15 C -0.11 -1.27 6.70 31.01 0.21 -1.07 16 16 C -0.16 -1.15 3.11 -10.22 -0.03 -1.18 16 17 C 0.40 2.19 9.38 71.98 0.68 2.86 16 18 O -0.81 -27.53 17.78 -127.47 -2.27 -29.80 16 19 O -0.74 -22.32 17.00 -127.47 -2.17 -24.49 16 20 C -0.08 -0.56 6.41 31.02 0.20 -0.36 16 21 C -0.10 -2.23 5.25 30.62 0.16 -2.06 16 22 C 0.09 2.95 5.65 86.42 0.49 3.44 16 23 H 0.03 1.57 8.14 -2.39 -0.02 1.55 16 24 H 0.10 3.03 8.14 -2.39 -0.02 3.01 16 25 H 0.05 2.05 7.90 -2.38 -0.02 2.03 16 26 H 0.11 3.78 8.14 -2.39 -0.02 3.76 16 27 H 0.10 4.22 7.73 -2.39 -0.02 4.20 16 28 H 0.07 2.31 7.00 -2.38 -0.02 2.29 16 29 H 0.08 1.93 7.41 -2.39 -0.02 1.91 16 30 H 0.10 1.43 7.30 -2.39 -0.02 1.41 16 31 H 0.06 1.34 8.14 -2.38 -0.02 1.32 16 32 H 0.11 0.87 7.85 -2.39 -0.02 0.85 16 33 H 0.07 1.11 8.09 -2.39 -0.02 1.09 16 34 H 0.13 1.31 7.60 -2.39 -0.02 1.30 16 35 H 0.18 -0.39 8.14 -2.39 -0.02 -0.41 16 36 H 0.18 -0.53 7.85 -2.39 -0.02 -0.55 16 37 H 0.32 10.20 8.90 -74.06 -0.66 9.54 16 38 H 0.33 9.46 8.90 -74.06 -0.66 8.80 16 39 H 0.11 0.69 7.32 -2.39 -0.02 0.67 16 40 H 0.13 0.19 8.04 -2.39 -0.02 0.17 16 41 H 0.10 1.72 8.12 -2.39 -0.02 1.70 16 42 H 0.06 1.50 8.14 -2.39 -0.02 1.48 16 43 H 0.06 2.14 8.05 -2.39 -0.02 2.12 16 44 H 0.08 3.74 3.46 -2.39 -0.01 3.73 16 Total: -1.00 -104.89 351.89 -3.88 -108.78 By element: Atomic # 1 Polarization: 58.30 SS G_CDS: -1.70 Total: 56.59 kcal Atomic # 6 Polarization: 32.43 SS G_CDS: 4.06 Total: 36.48 kcal Atomic # 7 Polarization: -22.37 SS G_CDS: -2.41 Total: -24.78 kcal Atomic # 8 Polarization: -173.25 SS G_CDS: -3.83 Total: -177.08 kcal Total: -104.89 -3.88 -108.78 kcal The number of atoms in the molecule is 44 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. REAL300009850813.mol2 45 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 29.948 kcal (2) G-P(sol) polarization free energy of solvation -104.893 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -74.945 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.883 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.776 kcal (6) G-S(sol) free energy of system = (1) + (5) -78.828 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds