Wall clock time and date at job start Mon Jan 13 2020 22:01:18 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 1.52997 * 1 3 3 C 1.53006 * 115.54777 * 2 1 4 4 C 1.52998 * 117.50242 * 145.67520 * 2 1 3 5 5 C 1.52998 * 117.49902 * 214.98195 * 4 2 1 6 6 C 1.53005 * 117.49456 * 359.97438 * 4 2 1 7 7 C 1.52996 * 60.00265 * 107.48700 * 4 2 1 8 8 C 1.50696 * 117.50055 * 252.51157 * 7 4 2 9 9 O 1.21931 * 119.99970 * 122.68097 * 8 7 4 10 10 O 1.21921 * 119.99984 * 302.68036 * 8 7 4 11 11 C 1.50699 * 117.50018 * 107.48860 * 7 4 2 12 12 O 1.21284 * 119.99676 * 46.88726 * 11 7 4 13 13 N 1.34773 * 120.00655 * 226.89388 * 11 7 4 14 14 C 1.47613 * 118.64170 * 5.10575 * 13 11 7 15 15 C 1.53942 * 112.14307 * 222.13652 * 14 13 11 16 16 C 1.50878 * 110.09762 * 40.55690 * 15 14 13 17 17 C 1.52564 * 109.35773 * 268.11550 * 16 15 14 18 Xx 1.56996 * 108.51602 * 206.27250 * 17 16 15 19 18 O 1.41998 * 120.00433 * 149.99742 * 18 17 16 20 19 O 1.42004 * 119.99755 * 330.00073 * 18 17 16 21 20 C 1.47099 * 114.32728 * 85.01624 * 17 16 15 22 21 C 1.44576 * 118.64684 * 184.83693 * 13 11 7 23 22 H 1.09003 * 109.47178 * 281.29915 * 1 2 3 24 23 H 1.09003 * 109.47465 * 161.29929 * 1 2 3 25 24 H 1.09000 * 109.47124 * 41.29829 * 1 2 3 26 25 H 1.08998 * 109.46961 * 68.73017 * 3 2 1 27 26 H 1.09006 * 109.46715 * 188.73136 * 3 2 1 28 27 H 1.09001 * 109.47377 * 308.72567 * 3 2 1 29 28 H 1.08997 * 109.47339 * 59.99231 * 5 4 2 30 29 H 1.09003 * 109.47202 * 179.97438 * 5 4 2 31 30 H 1.09004 * 109.46767 * 299.99557 * 5 4 2 32 31 H 1.08998 * 109.46982 * 53.23324 * 6 4 2 33 32 H 1.08999 * 109.46551 * 173.23598 * 6 4 2 34 33 H 1.09002 * 109.46756 * 293.23120 * 6 4 2 35 34 H 1.09006 * 108.94327 * 342.81916 * 14 13 11 36 35 H 1.08998 * 108.94717 * 101.53486 * 14 13 11 37 36 H 1.08995 * 109.36950 * 160.75453 * 15 14 13 38 37 H 1.09005 * 109.36165 * 280.36718 * 15 14 13 39 38 H 1.09005 * 109.49178 * 28.08143 * 16 15 14 40 39 H 1.09005 * 109.49063 * 148.15193 * 16 15 14 41 40 H 1.09001 * 108.51465 * 323.92540 * 17 16 15 42 41 H 0.96697 * 114.00331 * 180.02562 * 19 18 17 43 42 H 0.96703 * 113.99565 * 179.97438 * 20 18 17 44 43 H 1.09003 * 109.32396 * 57.45926 * 21 17 16 45 44 H 1.08999 * 109.32740 * 177.10771 * 21 17 16 46 45 H 1.09005 * 109.44798 * 209.31627 * 22 13 11 47 46 H 1.08996 * 109.45204 * 329.24079 * 22 13 11 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 2.1898 1.3805 0.0000 4 6 2.2365 -1.1208 0.7652 5 6 3.5490 -0.7754 1.4716 6 6 1.3588 -2.1554 1.4724 7 6 2.2364 -1.1212 -0.7647 8 6 1.3720 -2.1410 -1.4602 9 8 0.5146 -1.7781 -2.2476 10 8 1.5300 -3.3289 -1.2357 11 6 3.5292 -0.7815 -1.4607 12 8 4.5649 -1.3019 -1.1039 13 7 3.5345 0.1007 -2.4797 14 6 2.2795 0.8017 -2.8151 15 6 2.0527 0.8901 -4.3352 16 6 2.4463 -0.4087 -4.9944 17 6 3.9068 -0.3329 -5.4290 18 8 5.1008 -1.0191 -7.6231 19 8 3.3258 -2.4824 -6.7529 20 6 4.8716 -0.6814 -4.3747 21 6 4.7704 0.3257 -3.1952 22 1 -0.3634 0.2014 1.0078 23 1 -0.3634 -0.9734 -0.3295 24 1 -0.3633 0.7721 -0.6782 25 1 2.0102 1.8690 0.9577 26 1 3.2630 1.2701 -0.1560 27 1 1.7665 1.9856 -0.8017 28 1 3.3701 0.0079 2.2081 29 1 3.9366 -1.6628 1.9722 30 1 4.2752 -0.4254 0.7379 31 1 0.6463 -2.5740 0.7617 32 1 1.9864 -2.9529 1.8703 33 1 0.8188 -1.6764 2.2891 34 1 1.4439 0.2673 -2.3630 35 1 2.3173 1.8109 -2.4049 36 1 0.9997 1.0910 -4.5324 37 1 2.6561 1.7005 -4.7441 38 1 2.3193 -1.2286 -4.2874 39 1 1.8157 -0.5795 -5.8670 40 1 4.1159 0.6830 -5.7642 41 1 5.1568 -1.6770 -8.3295 42 1 3.5278 -3.0200 -7.5309 43 1 4.6606 -1.6870 -4.0107 44 1 5.8810 -0.6505 -4.7848 45 1 4.7845 1.3439 -3.5841 46 1 5.6128 0.1844 -2.5181 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850723.mol2 47 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 22:01:18 Heat of formation + Delta-G solvation = -108.635897 kcal Electronic energy + Delta-G solvation = -30303.172561 eV Core-core repulsion = 26232.957416 eV Total energy + Delta-G solvation = -4070.215145 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.21 seconds Orbital eigenvalues (eV) -42.54040 -40.34341 -38.87426 -38.11242 -35.28627 -34.79367 -34.04515 -32.85901 -32.28439 -31.97931 -29.85298 -29.56009 -27.82238 -27.23035 -26.52417 -23.95237 -22.96775 -21.79255 -21.03320 -19.08325 -18.78752 -17.90541 -17.66832 -17.27356 -16.25972 -16.20242 -15.84374 -15.62540 -15.57125 -15.48325 -15.24728 -14.97757 -14.70007 -14.48267 -14.31271 -14.27340 -13.98286 -13.77636 -13.43556 -13.29758 -13.19556 -13.07670 -12.99598 -12.85820 -12.66045 -12.63152 -12.54929 -12.25428 -12.00476 -11.71741 -11.39875 -11.01378 -10.90178 -10.45364 -10.32859 -10.20825 -10.07466 -10.00705 -9.82445 -9.39892 -6.39982 -2.01765 1.35235 1.80323 2.60355 2.63772 2.85826 3.02562 3.06029 3.30815 3.48348 3.59522 3.71013 3.74642 3.81081 3.97190 4.09102 4.16368 4.18311 4.18817 4.34801 4.37944 4.55646 4.58589 4.59832 4.66921 4.71539 4.73390 4.80107 4.87409 4.89732 4.96114 4.96441 5.01803 5.06594 5.07227 5.08955 5.15075 5.20459 5.36679 5.40669 5.56385 5.66936 6.01839 6.57601 6.76204 7.01043 8.07545 8.44665 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.018706 B = 0.006339 C = 0.006079 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1496.489649 B = 4416.079291 C = 4604.548297 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.111 4.111 2 C -0.066 4.066 3 C -0.115 4.115 4 C -0.100 4.100 5 C -0.106 4.106 6 C -0.106 4.106 7 C -0.226 4.226 8 C 0.528 3.472 9 O -0.695 6.695 10 O -0.739 6.739 11 C 0.568 3.432 12 O -0.562 6.562 13 N -0.607 5.607 14 C 0.069 3.931 15 C -0.103 4.103 16 C -0.165 4.165 17 C 0.406 3.594 18 O -0.768 6.768 19 O -0.791 6.791 20 C -0.214 4.214 21 C 0.152 3.848 22 H 0.076 0.924 23 H 0.023 0.977 24 H 0.078 0.922 25 H 0.087 0.913 26 H 0.053 0.947 27 H 0.093 0.907 28 H 0.087 0.913 29 H 0.045 0.955 30 H 0.060 0.940 31 H 0.025 0.975 32 H 0.044 0.956 33 H 0.084 0.916 34 H 0.089 0.911 35 H 0.131 0.869 36 H 0.126 0.874 37 H 0.141 0.859 38 H 0.049 0.951 39 H 0.113 0.887 40 H 0.207 0.793 41 H 0.324 0.676 42 H 0.316 0.684 43 H 0.054 0.946 44 H 0.146 0.854 45 H 0.170 0.830 46 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.827 22.142 4.207 22.861 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 -0.168 4.168 2 C -0.066 4.066 3 C -0.171 4.171 4 C -0.101 4.101 5 C -0.162 4.162 6 C -0.163 4.163 7 C -0.231 4.231 8 C 0.365 3.635 9 O -0.611 6.611 10 O -0.657 6.657 11 C 0.358 3.642 12 O -0.441 6.441 13 N -0.339 5.339 14 C -0.051 4.051 15 C -0.140 4.140 16 C -0.202 4.202 17 C 0.386 3.614 18 O -0.600 6.600 19 O -0.622 6.622 20 C -0.252 4.252 21 C 0.029 3.971 22 H 0.095 0.905 23 H 0.042 0.958 24 H 0.097 0.903 25 H 0.105 0.895 26 H 0.072 0.928 27 H 0.112 0.888 28 H 0.106 0.894 29 H 0.064 0.936 30 H 0.079 0.921 31 H 0.044 0.956 32 H 0.063 0.937 33 H 0.103 0.897 34 H 0.108 0.892 35 H 0.148 0.852 36 H 0.144 0.856 37 H 0.159 0.841 38 H 0.068 0.932 39 H 0.131 0.869 40 H 0.223 0.777 41 H 0.158 0.842 42 H 0.149 0.851 43 H 0.073 0.927 44 H 0.164 0.836 45 H 0.187 0.813 46 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 3.899 22.605 5.436 23.574 hybrid contribution 0.105 -3.195 -1.668 3.606 sum 4.004 19.410 3.768 20.174 Atomic orbital electron populations 1.21316 0.91754 1.01649 1.02051 1.21911 0.95214 0.91210 0.98273 1.21659 0.99319 0.91683 1.04489 1.21810 0.98958 0.99426 0.89873 1.21370 0.93363 1.01465 1.00034 1.21230 0.98501 0.97116 0.99410 1.23031 0.97979 1.05305 0.96802 1.17554 0.81165 0.85160 0.79623 1.90561 1.41819 1.84790 1.43976 1.90641 1.78103 1.23527 1.73403 1.19550 0.88131 0.76881 0.79607 1.90580 1.34707 1.52573 1.66285 1.47925 1.11720 1.42198 1.32027 1.23049 0.85792 0.99761 0.96504 1.21838 1.06728 0.92372 0.93018 1.22275 0.93265 1.02666 1.02037 1.31454 0.96322 0.73899 0.59752 1.93421 1.70271 1.47054 1.49244 1.93582 1.69301 1.54981 1.44358 1.23019 1.03316 1.03734 0.95141 1.21910 0.88478 0.98287 0.88419 0.90523 0.95760 0.90282 0.89453 0.92753 0.88803 0.89410 0.93622 0.92140 0.95566 0.93696 0.89700 0.89220 0.85161 0.85586 0.84144 0.93204 0.86892 0.77667 0.84247 0.85136 0.92728 0.83643 0.81277 0.85432 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 -3.71 8.20 71.98 0.59 -3.12 16 2 C -0.07 -2.17 1.57 -52.18 -0.08 -2.25 16 3 C -0.12 -2.38 7.29 71.98 0.52 -1.85 16 4 C -0.10 -3.95 2.70 -52.18 -0.14 -4.09 16 5 C -0.11 -3.47 8.28 71.98 0.60 -2.87 16 6 C -0.11 -4.43 8.40 71.98 0.60 -3.83 16 7 C -0.23 -10.21 1.21 -53.68 -0.07 -10.28 16 8 C 0.53 32.49 4.79 71.23 0.34 32.83 16 9 O -0.70 -43.78 15.03 19.02 0.29 -43.49 16 10 O -0.74 -54.18 16.78 19.05 0.32 -53.86 16 11 C 0.57 22.71 4.55 87.66 0.40 23.11 16 12 O -0.56 -25.38 14.32 -3.04 -0.04 -25.42 16 13 N -0.61 -16.21 2.01 -817.03 -1.64 -17.86 16 14 C 0.07 1.49 4.25 86.48 0.37 1.86 16 15 C -0.10 -1.63 5.71 30.22 0.17 -1.45 16 16 C -0.17 -4.83 4.61 29.76 0.14 -4.70 16 17 C 0.41 10.34 4.83 28.61 0.14 10.48 16 18 O -0.77 -33.13 17.78 -127.47 -2.27 -35.40 16 19 O -0.79 -41.55 16.84 -127.47 -2.15 -43.70 16 20 C -0.21 -5.39 5.75 29.59 0.17 -5.22 16 21 C 0.15 2.63 5.47 87.57 0.48 3.11 16 22 H 0.08 2.10 8.14 -2.39 -0.02 2.08 16 23 H 0.02 1.07 5.21 -2.39 -0.01 1.06 16 24 H 0.08 2.21 8.14 -2.39 -0.02 2.19 16 25 H 0.09 1.42 8.14 -2.39 -0.02 1.40 16 26 H 0.05 1.16 5.74 -2.38 -0.01 1.15 16 27 H 0.09 1.38 5.80 -2.39 -0.01 1.37 16 28 H 0.09 2.17 8.14 -2.39 -0.02 2.15 16 29 H 0.04 1.57 8.00 -2.39 -0.02 1.55 16 30 H 0.06 2.07 4.72 -2.38 -0.01 2.06 16 31 H 0.03 1.32 5.30 -2.39 -0.01 1.31 16 32 H 0.04 1.89 8.04 -2.39 -0.02 1.88 16 33 H 0.08 2.80 8.14 -2.39 -0.02 2.78 16 34 H 0.09 2.92 3.67 -2.38 -0.01 2.91 16 35 H 0.13 1.43 6.03 -2.39 -0.01 1.42 16 36 H 0.13 1.82 8.14 -2.39 -0.02 1.80 16 37 H 0.14 0.38 7.32 -2.38 -0.02 0.37 16 38 H 0.05 2.18 7.48 -2.38 -0.02 2.17 16 39 H 0.11 3.63 7.91 -2.38 -0.02 3.62 16 40 H 0.21 2.22 7.36 -2.39 -0.02 2.20 16 41 H 0.32 13.20 8.90 -74.06 -0.66 12.54 16 42 H 0.32 15.16 8.90 -74.06 -0.66 14.51 16 43 H 0.05 2.11 8.14 -2.39 -0.02 2.09 16 44 H 0.15 3.05 8.14 -2.39 -0.02 3.03 16 45 H 0.17 0.48 8.07 -2.38 -0.02 0.46 16 46 H 0.13 2.32 7.24 -2.39 -0.02 2.30 16 Total: -1.00 -114.67 341.16 -2.97 -117.64 By element: Atomic # 1 Polarization: 72.07 SS G_CDS: -1.71 Total: 70.36 kcal Atomic # 6 Polarization: 27.50 SS G_CDS: 4.23 Total: 31.73 kcal Atomic # 7 Polarization: -16.21 SS G_CDS: -1.64 Total: -17.86 kcal Atomic # 8 Polarization: -198.02 SS G_CDS: -3.85 Total: -201.87 kcal Total: -114.67 -2.97 -117.64 kcal The number of atoms in the molecule is 46 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. REAL300009850723.mol2 47 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 9.003 kcal (2) G-P(sol) polarization free energy of solvation -114.669 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -105.666 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.970 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.639 kcal (6) G-S(sol) free energy of system = (1) + (5) -108.636 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.22 seconds