Wall clock time and date at job start Wed Jan 15 2020 11:14:26 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.50706 * 109.47290 * 65.00289 * 4 2 1 6 6 C 1.38214 * 119.99707 * 270.27220 * 5 4 2 7 7 C 1.38260 * 119.99949 * 179.97438 * 6 5 4 8 8 C 1.38212 * 119.99566 * 359.97438 * 7 6 5 9 9 C 1.38249 * 120.00421 * 359.97438 * 8 7 6 10 Xx 1.81004 * 119.99987 * 179.97438 * 9 8 7 11 10 F 7.25790 * 111.43263 * 308.19958 * 2 1 3 12 11 F 1.60990 * 90.00132 * 315.00313 * 10 9 8 13 12 F 1.61003 * 89.99982 * 135.00132 * 10 9 8 14 13 F 1.60998 * 89.99879 * 45.00529 * 10 9 8 15 14 F 1.60999 * 89.99990 * 225.00201 * 10 9 8 16 15 C 1.38214 * 120.00142 * 359.81635 * 9 8 7 17 16 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 18 17 C 1.54271 * 110.48285 * 185.22613 * 17 2 1 19 18 C 1.53874 * 106.59661 * 142.29085 * 18 17 2 20 19 C 1.54261 * 106.60044 * 359.97438 * 19 18 17 21 20 C 1.53005 * 110.48763 * 217.71372 * 20 19 18 22 21 C 1.50696 * 109.47184 * 293.55003 * 21 20 19 23 22 O 1.21922 * 119.99945 * 359.97438 * 22 21 20 24 23 O 1.21924 * 120.00052 * 179.97438 * 22 21 20 25 24 C 1.54887 * 110.48620 * 299.99735 * 17 2 1 26 25 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 27 26 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 28 27 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 29 28 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 30 29 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 31 30 H 1.07999 * 120.00137 * 359.97438 * 6 5 4 32 31 H 1.08002 * 119.99737 * 179.97438 * 7 6 5 33 32 H 1.08004 * 119.99480 * 179.97438 * 8 7 6 34 33 H 1.07993 * 119.99978 * 180.02562 * 16 9 8 35 34 H 1.08997 * 110.43846 * 62.53940 * 17 2 1 36 35 H 1.09002 * 110.02700 * 261.57161 * 18 17 2 37 36 H 1.08992 * 110.03474 * 22.99918 * 18 17 2 38 37 H 1.08999 * 110.03335 * 119.28381 * 19 18 17 39 38 H 1.09008 * 110.02857 * 240.71159 * 19 18 17 40 39 H 1.08998 * 110.49073 * 95.20509 * 20 19 18 41 40 H 1.08998 * 109.46722 * 53.54929 * 21 20 19 42 41 H 1.09002 * 109.46992 * 173.54124 * 21 20 19 43 42 H 1.09003 * 110.75772 * 321.69410 * 25 17 2 44 43 H 1.08999 * 110.75892 * 85.06547 * 25 17 2 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5600 0.0859 -2.4268 6 6 0.3519 -0.1721 -3.0466 7 6 -0.0141 0.5423 -4.1723 8 6 0.8280 1.5149 -4.6775 9 6 2.0360 1.7737 -4.0569 10 9 4.1211 4.1779 -5.3093 11 9 2.8960 2.4836 -6.2074 12 9 3.3820 3.6105 -3.2306 13 9 1.8858 4.0430 -4.8914 14 9 4.3921 2.0510 -4.5466 15 6 2.3999 1.0625 -2.9291 16 6 1.9587 -0.6926 1.1994 17 6 3.4955 -0.5932 1.2906 18 6 3.8368 -0.4160 2.7805 19 6 2.4956 -0.4131 3.5426 20 6 2.5359 0.5940 4.6937 21 6 3.5318 0.1356 5.7276 22 8 4.1516 -0.9009 5.5596 23 8 3.7179 0.8011 6.7321 24 6 1.4554 0.0191 2.4797 25 1 -0.3634 -1.0276 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 -0.3633 0.5139 -0.8900 28 1 3.0450 -0.7707 -1.1559 29 1 1.5241 -1.6909 -1.2455 30 1 -0.3063 -0.9318 -2.6515 31 1 -0.9580 0.3403 -4.6567 32 1 0.5422 2.0727 -5.5571 33 1 3.3434 1.2651 -2.4442 34 1 1.6415 -1.7353 1.1929 35 1 3.9519 -1.5066 0.9090 36 1 3.8485 0.2668 0.7217 37 1 4.4590 -1.2432 3.1220 38 1 4.3556 0.5303 2.9346 39 1 2.2678 -1.4108 3.9177 40 1 2.8325 1.5708 4.3116 41 1 1.5477 0.6663 5.1479 42 1 1.4641 1.1013 2.3490 43 1 0.4589 -0.3304 2.7497 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300010613841.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:14:26 Heat of formation + Delta-G solvation = 368.837395 kcal Electronic energy + Delta-G solvation = -32940.987699 eV Core-core repulsion = 27500.254048 eV Total energy + Delta-G solvation = -5440.733652 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 341.151 amu Computer time = 54.36 seconds Orbital eigenvalues (eV) -44.50376 -44.34620 -44.28509 -44.17913 -44.09479 -43.99599 -42.05742 -39.21981 -37.49739 -35.09910 -33.83726 -33.22440 -32.32030 -30.86432 -29.93497 -28.10889 -26.22717 -25.30926 -24.48487 -23.32116 -21.36748 -20.37793 -19.66860 -19.29275 -18.91646 -18.41991 -18.28259 -17.41950 -17.12445 -16.33781 -16.10739 -15.83865 -15.57358 -15.33878 -15.28278 -15.21526 -15.20422 -15.01931 -14.97052 -14.81187 -14.62485 -14.58018 -14.41335 -14.36605 -14.22495 -14.19567 -13.95984 -13.91407 -13.77503 -13.71910 -13.61154 -13.33846 -13.30867 -12.72488 -12.53061 -12.43013 -12.13564 -12.07680 -12.03677 -11.93641 -11.40541 -11.38624 -11.30778 -8.59851 -8.48126 -8.06956 -5.37693 -4.85339 -4.13465 -2.12473 -1.88520 -0.63515 0.52395 0.88515 1.24834 1.40666 1.56067 1.69152 1.82698 2.01065 2.18175 2.25858 2.34637 2.44950 2.50906 2.62622 2.67948 2.74882 2.89179 2.99556 3.01475 3.15386 3.30568 3.47402 3.52350 3.63183 3.74097 3.75209 3.78261 4.03115 4.15883 4.37086 4.60085 4.69033 5.13864 5.27823 5.46226 5.72306 5.83025 5.85389 9.61452 9.93408 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.057 4.057 2 N -0.385 5.385 3 H 0.425 0.575 4 C 0.042 3.958 5 C -0.104 4.104 6 C -0.079 4.079 7 C -0.056 4.056 8 C -0.082 4.082 9 C 0.380 3.620 10 F -0.088 7.088 11 F -0.163 7.163 12 F -0.182 7.182 13 F -0.167 7.167 14 F -0.169 7.169 15 C -0.093 4.093 16 C 0.016 3.984 17 C -0.142 4.142 18 C -0.108 4.108 19 C -0.057 4.057 20 C -0.182 4.182 21 C 0.487 3.513 22 O -0.694 6.694 23 O -0.696 6.696 24 C -0.140 4.140 25 H 0.127 0.873 26 H 0.132 0.868 27 H 0.117 0.883 28 H 0.151 0.849 29 H 0.156 0.844 30 H 0.174 0.826 31 H 0.189 0.811 32 H 0.193 0.807 33 H 0.191 0.809 34 H 0.146 0.854 35 H 0.092 0.908 36 H 0.077 0.923 37 H 0.094 0.906 38 H 0.073 0.927 39 H 0.088 0.912 40 H 0.060 0.940 41 H 0.062 0.938 42 H 0.085 0.915 43 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.372 -8.188 -25.085 32.735 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 -0.199 4.199 2 N 0.038 4.962 3 H 0.261 0.739 4 C -0.079 4.079 5 C -0.105 4.105 6 C -0.097 4.097 7 C -0.073 4.073 8 C -0.100 4.100 9 C 0.374 3.626 10 F -0.088 7.088 11 F -0.161 7.161 12 F -0.180 7.180 13 F -0.165 7.165 14 F -0.168 7.168 15 C -0.111 4.111 16 C -0.085 4.085 17 C -0.180 4.180 18 C -0.146 4.146 19 C -0.076 4.076 20 C -0.222 4.222 21 C 0.322 3.678 22 O -0.611 6.611 23 O -0.611 6.611 24 C -0.178 4.178 25 H 0.145 0.855 26 H 0.150 0.850 27 H 0.135 0.865 28 H 0.169 0.831 29 H 0.174 0.826 30 H 0.191 0.809 31 H 0.206 0.794 32 H 0.210 0.790 33 H 0.208 0.792 34 H 0.164 0.836 35 H 0.111 0.889 36 H 0.096 0.904 37 H 0.113 0.887 38 H 0.092 0.908 39 H 0.106 0.894 40 H 0.078 0.922 41 H 0.080 0.920 42 H 0.103 0.897 43 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges -19.194 -8.594 -24.768 32.492 hybrid contribution 0.793 1.634 -0.981 2.064 sum -18.401 -6.959 -25.749 32.404 Atomic orbital electron populations 1.24236 0.76311 1.09747 1.09628 1.45839 1.16337 1.19054 1.14957 0.73906 1.22698 1.07114 0.98439 0.79697 1.19438 0.94808 0.97039 0.99227 1.21882 0.94891 0.98534 0.94408 1.21595 0.99334 0.91227 0.95169 1.22263 0.87604 0.97199 1.02913 1.26161 0.74749 0.70458 0.91279 1.99999 1.90605 1.40296 1.77943 1.99923 1.99285 1.54914 1.62018 1.99923 1.91506 1.79393 1.47167 1.99925 1.60721 1.67802 1.88057 1.99922 1.79973 1.40702 1.96168 1.21704 1.03852 0.92289 0.93238 1.24873 1.00162 1.00595 0.82822 1.22840 0.88913 1.03738 1.02521 1.22135 0.98932 1.05184 0.88349 1.21606 0.91180 1.01445 0.93354 1.22769 1.03521 0.97633 0.98296 1.18197 0.81364 0.84013 0.84193 1.90622 1.56207 1.31004 1.83235 1.90703 1.73453 1.63025 1.33967 1.23327 1.02026 1.00505 0.91911 0.85495 0.85006 0.86468 0.83076 0.82606 0.80863 0.79385 0.78982 0.79191 0.83604 0.88923 0.90444 0.88711 0.90823 0.89412 0.92186 0.91986 0.89654 0.89102 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 951. 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 -0.06 1.25 8.40 60.07 0.50 1.76 16 2 N -0.38 7.94 0.31 -234.33 -0.07 7.87 16 3 H 0.42 -9.02 8.11 -39.29 -0.32 -9.33 16 4 C 0.04 -0.89 4.68 -4.97 -0.02 -0.91 16 5 C -0.10 1.98 4.73 -104.62 -0.49 1.48 16 6 C -0.08 1.56 7.83 -39.58 -0.31 1.25 16 7 C -0.06 0.97 10.05 -39.58 -0.40 0.57 16 8 C -0.08 1.04 8.62 -39.59 -0.34 0.70 16 9 C 0.38 -3.62 4.82 -39.59 -0.19 -3.81 16 10 F -0.09 -0.51 16.66 2.25 0.04 -0.47 16 11 F -0.16 -0.12 15.31 2.25 0.03 -0.09 16 12 F -0.18 -0.01 15.31 2.25 0.03 0.03 16 13 F -0.17 -0.08 15.32 2.25 0.03 -0.05 16 14 F -0.17 -0.08 15.31 2.25 0.03 -0.04 16 15 C -0.09 1.32 8.28 -39.58 -0.33 0.99 16 16 C 0.02 -0.24 2.25 -66.05 -0.15 -0.39 16 17 C -0.14 1.53 5.18 -25.61 -0.13 1.40 16 18 C -0.11 0.10 5.39 -25.62 -0.14 -0.04 16 19 C -0.06 -0.01 2.48 -88.97 -0.22 -0.23 16 20 C -0.18 -1.48 5.17 -27.88 -0.14 -1.62 16 21 C 0.49 9.20 7.84 36.00 0.28 9.48 16 22 O -0.69 -14.40 15.68 -20.23 -0.32 -14.72 16 23 O -0.70 -17.17 18.00 -20.23 -0.36 -17.53 16 24 C -0.14 1.34 4.55 -24.75 -0.11 1.23 16 25 H 0.13 -2.94 8.11 -51.93 -0.42 -3.36 16 26 H 0.13 -2.69 6.85 -51.93 -0.36 -3.04 16 27 H 0.12 -2.70 5.92 -51.93 -0.31 -3.01 16 28 H 0.15 -3.19 6.92 -51.93 -0.36 -3.55 16 29 H 0.16 -3.70 8.03 -51.93 -0.42 -4.12 16 30 H 0.17 -4.01 7.93 -52.49 -0.42 -4.43 16 31 H 0.19 -3.65 8.06 -52.49 -0.42 -4.07 16 32 H 0.19 -2.28 7.40 -52.48 -0.39 -2.67 16 33 H 0.19 -2.70 7.40 -52.49 -0.39 -3.09 16 34 H 0.15 -2.50 8.14 -51.93 -0.42 -2.92 16 35 H 0.09 -1.08 8.14 -51.93 -0.42 -1.50 16 36 H 0.08 -1.00 7.78 -51.93 -0.40 -1.40 16 37 H 0.09 0.31 7.59 -51.93 -0.39 -0.09 16 38 H 0.07 0.13 7.77 -51.92 -0.40 -0.28 16 39 H 0.09 0.22 8.02 -51.93 -0.42 -0.20 16 40 H 0.06 0.41 8.05 -51.93 -0.42 -0.01 16 41 H 0.06 0.46 8.14 -51.93 -0.42 0.04 16 42 H 0.08 -0.89 8.03 -51.93 -0.42 -1.31 16 43 H 0.09 -0.98 7.87 -51.93 -0.41 -1.39 16 LS Contribution 356.41 15.07 5.37 5.37 Total: 0.00 -52.19 356.41 -5.33 -57.52 By element: Atomic # 1 Polarization: -41.81 SS G_CDS: -7.93 Total: -49.74 kcal Atomic # 6 Polarization: 14.05 SS G_CDS: -2.20 Total: 11.86 kcal Atomic # 7 Polarization: 7.94 SS G_CDS: -0.07 Total: 7.87 kcal Atomic # 8 Polarization: -31.57 SS G_CDS: -0.68 Total: -32.25 kcal Atomic # 9 Polarization: -0.80 SS G_CDS: 0.18 Total: -0.62 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -52.19 -5.33 -57.52 kcal The number of atoms in the molecule is 43 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. REAL300010613841.mol2 44 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 426.353 kcal (2) G-P(sol) polarization free energy of solvation -52.188 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 374.165 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.327 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.515 kcal (6) G-S(sol) free energy of system = (1) + (5) 368.837 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 54.36 seconds