Wall clock time and date at job start Mon Jan 13 2020 22:24:01 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 N 1.46505 * 1 3 3 N 1.39918 * 125.83857 * 2 1 4 4 C 1.30739 * 109.16027 * 180.31371 * 3 2 1 5 5 C 1.40664 * 108.33265 * 359.74129 * 4 3 2 6 6 C 1.47439 * 126.44789 * 180.02562 * 5 4 3 7 7 O 1.22300 * 119.99854 * 359.96884 * 6 5 4 8 8 O 1.22300 * 120.00323 * 179.97438 * 6 5 4 9 9 C 1.35150 * 125.83060 * 179.86152 * 2 1 3 10 10 C 1.47583 * 126.46737 * 359.96632 * 9 2 1 11 11 O 1.21568 * 120.00172 * 99.65895 * 10 9 2 12 12 N 1.34781 * 119.99838 * 279.65638 * 10 9 2 13 13 C 1.46887 * 120.47547 * 174.97290 * 12 10 9 14 14 C 1.53326 * 108.76531 * 124.48826 * 13 12 10 15 15 C 1.52757 * 109.10348 * 52.54110 * 14 13 12 16 16 C 1.53394 * 113.52739 * 171.09842 * 15 14 13 17 17 C 1.53844 * 86.98035 * 220.21598 * 16 15 14 18 18 C 1.52993 * 113.60945 * 139.72451 * 17 16 15 19 Xx 1.56997 * 109.47674 * 87.43478 * 18 17 16 20 19 O 1.41999 * 120.00321 * 150.00271 * 19 18 17 21 20 O 1.42005 * 119.99839 * 330.00265 * 19 18 17 22 21 C 1.53413 * 113.47891 * 73.25866 * 15 14 13 23 22 C 1.52760 * 113.00545 * 302.22484 * 15 14 13 24 23 C 1.46881 * 120.47451 * 354.94560 * 12 10 9 25 24 H 1.09003 * 109.46928 * 275.13403 * 1 2 3 26 25 H 1.08998 * 109.46869 * 35.13373 * 1 2 3 27 26 H 1.08999 * 109.47514 * 155.13932 * 1 2 3 28 27 H 1.07997 * 125.83357 * 179.74689 * 4 3 2 29 28 H 1.09000 * 109.58998 * 4.70062 * 13 12 10 30 29 H 1.09007 * 109.58463 * 244.26910 * 13 12 10 31 30 H 1.08997 * 109.52574 * 292.65438 * 14 13 12 32 31 H 1.09003 * 109.53063 * 172.42938 * 14 13 12 33 32 H 1.09006 * 113.62777 * 334.73554 * 16 15 14 34 33 H 1.08996 * 113.63185 * 105.68898 * 16 15 14 35 34 H 1.09009 * 113.60266 * 270.59485 * 17 16 15 36 35 H 1.09008 * 109.47400 * 207.43978 * 18 17 16 37 36 H 1.09004 * 109.46584 * 327.43198 * 18 17 16 38 37 H 0.96698 * 114.00190 * 180.02562 * 20 19 18 39 38 H 0.96696 * 114.00056 * 180.02562 * 21 19 18 40 39 H 1.09001 * 113.63203 * 254.35016 * 22 15 14 41 40 H 1.08993 * 113.63564 * 25.30893 * 22 15 14 42 41 H 1.09004 * 109.53118 * 177.65004 * 23 15 14 43 42 H 1.09003 * 109.53768 * 297.87553 * 23 15 14 44 43 H 1.09001 * 109.59182 * 355.29550 * 24 12 10 45 44 H 1.09011 * 109.58182 * 115.71990 * 24 12 10 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 1.4651 0.0000 0.0000 3 7 2.2843 1.1343 0.0000 4 6 3.5367 0.7591 -0.0068 5 6 3.5773 -0.6470 -0.0054 6 6 4.7881 -1.4883 -0.0109 7 8 5.8946 -0.9674 -0.0179 8 8 4.6860 -2.7070 -0.0085 9 6 2.2562 -1.0957 0.0026 10 6 1.8075 -2.5017 0.0067 11 8 1.7904 -3.1373 -1.0294 12 7 1.4166 -3.0809 1.1593 13 6 0.8647 -4.4422 1.1591 14 6 1.6848 -5.3070 2.1237 15 6 1.7546 -4.6120 3.4822 16 6 2.3656 -5.4847 4.5858 17 6 1.2867 -4.9136 5.5221 18 6 0.6875 -5.9525 6.4721 19 8 0.9581 -6.3842 9.0120 20 8 2.9532 -5.7644 7.7140 21 6 0.4360 -4.6655 4.2645 22 6 2.3610 -3.2120 3.4062 23 6 1.5369 -2.3602 2.4334 24 1 -0.3633 0.0920 1.0236 25 1 -0.3633 0.8404 -0.5914 26 1 -0.3634 -0.9324 -0.4320 27 1 4.3936 1.4163 -0.0123 28 1 0.9229 -4.8600 0.1541 29 1 -0.1747 -4.4151 1.4863 30 1 2.6924 -5.4376 1.7290 31 1 1.2073 -6.2803 2.2363 32 1 2.2640 -6.5545 4.4034 33 1 3.3800 -5.1953 4.8602 34 1 1.5904 -3.9987 6.0311 35 1 -0.3294 -5.6609 6.7348 36 1 0.6712 -6.9260 5.9821 37 1 1.5749 -6.4098 9.7563 38 1 3.4061 -5.8417 8.5648 39 1 -0.1013 -3.7173 4.2806 40 1 -0.1991 -5.5087 3.9933 41 1 2.3452 -2.7538 4.3951 42 1 3.3893 -3.2789 3.0507 43 1 2.0380 -1.4065 2.2680 44 1 0.5446 -2.1866 2.8501 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 REAL300009850791.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 22:24:01 Heat of formation + Delta-G solvation = -25.592344 kcal Electronic energy + Delta-G solvation = -30991.738911 eV Core-core repulsion = 26565.132180 eV Total energy + Delta-G solvation = -4426.606731 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.171 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -42.60775 -41.76582 -40.16438 -39.17862 -37.23161 -34.90152 -34.32981 -33.14003 -32.73563 -32.32348 -32.15693 -31.28494 -28.85766 -27.98228 -26.95079 -25.63890 -24.59639 -23.76224 -22.81212 -21.52290 -20.95273 -20.13344 -18.97504 -18.41036 -17.73660 -16.81713 -16.71438 -16.54999 -16.33806 -15.83185 -15.73547 -15.54971 -15.36951 -15.33670 -15.32312 -15.26079 -14.93238 -14.71911 -14.30688 -14.16990 -13.98611 -13.63890 -13.53252 -13.46439 -13.22066 -13.05890 -12.47290 -12.33178 -12.25233 -12.17960 -11.60231 -11.38886 -11.30763 -11.09355 -10.92628 -10.79480 -10.49256 -10.37712 -10.25359 -9.88377 -9.85122 -9.72954 -9.60806 -6.29930 -1.81068 0.28207 1.02563 1.29980 1.37620 2.10492 2.85120 3.11607 3.16091 3.23058 3.40116 3.42206 3.52971 3.56647 3.67119 3.82302 3.98204 4.01639 4.15044 4.16372 4.31479 4.32370 4.37237 4.41510 4.46329 4.50105 4.56043 4.59378 4.66561 4.68926 4.72661 4.77262 4.83734 4.97864 4.98993 5.11166 5.13500 5.32928 5.38226 5.40140 5.52448 5.73961 6.09317 6.40436 6.61385 6.80513 6.89817 7.92572 8.33288 Molecular weight = 323.17amu Principal moments of inertia in cm(-1) A = 0.016076 B = 0.003706 C = 0.003548 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1741.269952 B = 7553.182197 C = 7890.902882 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.085 3.915 2 N -0.337 5.337 3 N -0.287 5.287 4 C 0.075 3.925 5 C -0.292 4.292 6 C 0.532 3.468 7 O -0.732 6.732 8 O -0.718 6.718 9 C 0.077 3.923 10 C 0.605 3.395 11 O -0.561 6.561 12 N -0.591 5.591 13 C 0.109 3.891 14 C -0.115 4.115 15 C -0.079 4.079 16 C -0.129 4.129 17 C -0.166 4.166 18 C 0.405 3.595 19 O -0.805 6.805 20 O -0.748 6.748 21 C -0.061 4.061 22 C -0.114 4.114 23 C 0.112 3.888 24 H 0.115 0.885 25 H 0.112 0.888 26 H 0.094 0.906 27 H 0.198 0.802 28 H 0.066 0.934 29 H 0.132 0.868 30 H 0.022 0.978 31 H 0.128 0.872 32 H 0.117 0.883 33 H 0.039 0.961 34 H 0.125 0.875 35 H 0.190 0.810 36 H 0.184 0.816 37 H 0.321 0.679 38 H 0.323 0.677 39 H 0.124 0.876 40 H 0.153 0.847 41 H 0.098 0.902 42 H 0.017 0.983 43 H 0.048 0.952 44 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.680 -5.016 9.167 27.724 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 -0.053 4.053 2 N -0.122 5.122 3 N -0.111 5.111 4 C -0.108 4.108 5 C -0.307 4.307 6 C 0.371 3.629 7 O -0.651 6.651 8 O -0.635 6.635 9 C -0.058 4.058 10 C 0.390 3.610 11 O -0.438 6.438 12 N -0.323 5.323 13 C -0.012 4.012 14 C -0.153 4.153 15 C -0.079 4.079 16 C -0.166 4.166 17 C -0.184 4.184 18 C 0.367 3.633 19 O -0.636 6.636 20 O -0.580 6.580 21 C -0.097 4.097 22 C -0.153 4.153 23 C -0.010 4.010 24 H 0.134 0.866 25 H 0.131 0.869 26 H 0.112 0.888 27 H 0.215 0.785 28 H 0.085 0.915 29 H 0.149 0.851 30 H 0.041 0.959 31 H 0.146 0.854 32 H 0.135 0.865 33 H 0.058 0.942 34 H 0.142 0.858 35 H 0.207 0.793 36 H 0.201 0.799 37 H 0.154 0.846 38 H 0.157 0.843 39 H 0.142 0.858 40 H 0.170 0.830 41 H 0.116 0.884 42 H 0.036 0.964 43 H 0.066 0.934 44 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -27.216 -4.533 7.301 28.541 hybrid contribution 3.316 -0.292 1.110 3.509 sum -23.900 -4.826 8.411 25.792 Atomic orbital electron populations 1.22475 0.70467 1.05931 1.06465 1.48888 1.08110 1.01238 1.53940 1.77025 1.01339 1.07010 1.25712 1.23997 0.95408 0.93675 0.97757 1.22617 0.95204 0.96258 1.16619 1.16571 0.85495 0.85518 0.75354 1.90639 1.31066 1.79323 1.64033 1.90675 1.90896 1.18989 1.62967 1.21198 0.91442 0.89749 1.03416 1.17076 0.75384 0.83974 0.84572 1.90720 1.54550 1.64215 1.34354 1.47960 1.61476 1.17315 1.05562 1.21995 0.98889 0.79193 1.01082 1.21901 0.99808 1.00051 0.93566 1.21380 0.98244 0.94010 0.94272 1.23261 0.98404 1.01109 0.93860 1.24008 1.00727 1.00885 0.92808 1.33025 0.79000 1.05205 0.46070 1.93353 1.37431 1.96541 1.36284 1.93418 1.41914 1.95724 1.26918 1.23377 0.94684 1.07678 0.83959 1.21683 0.97880 0.95841 0.99853 1.21918 1.02539 0.94146 0.82397 0.86636 0.86946 0.88788 0.78529 0.91505 0.85062 0.95874 0.85398 0.86480 0.94176 0.85754 0.79310 0.79879 0.84577 0.84325 0.85772 0.82960 0.88377 0.96358 0.93386 0.84990 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 0.09 1.66 11.31 127.77 1.45 3.10 16 2 N -0.34 -11.82 4.01 -355.73 -1.43 -13.25 16 3 N -0.29 -11.27 12.50 -56.55 -0.71 -11.97 16 4 C 0.07 3.50 11.79 85.45 1.01 4.51 16 5 C -0.29 -16.30 6.16 -19.95 -0.12 -16.42 16 6 C 0.53 37.62 8.06 70.25 0.57 38.18 16 7 O -0.73 -55.68 17.82 17.78 0.32 -55.36 16 8 O -0.72 -54.07 16.69 17.78 0.30 -53.77 16 9 C 0.08 3.45 4.65 41.41 0.19 3.64 16 10 C 0.61 25.82 5.58 86.71 0.48 26.31 16 11 O -0.56 -28.35 16.50 -3.93 -0.06 -28.41 16 12 N -0.59 -17.36 2.94 -822.29 -2.42 -19.78 16 13 C 0.11 2.15 6.31 86.41 0.54 2.69 16 14 C -0.12 -1.98 5.25 30.62 0.16 -1.82 16 15 C -0.08 -1.04 0.75 -52.07 -0.04 -1.08 16 16 C -0.13 -1.75 6.70 31.01 0.21 -1.54 16 17 C -0.17 -0.89 3.12 -10.23 -0.03 -0.92 16 18 C 0.40 1.01 9.38 71.98 0.67 1.68 16 19 O -0.80 -26.40 17.78 -127.47 -2.27 -28.66 16 20 O -0.75 -24.76 17.00 -127.47 -2.17 -26.92 16 21 C -0.06 0.08 6.41 31.02 0.20 0.28 16 22 C -0.11 -2.66 5.20 30.62 0.16 -2.50 16 23 C 0.11 2.58 6.18 86.42 0.53 3.11 16 24 H 0.12 1.39 8.14 -2.39 -0.02 1.37 16 25 H 0.11 1.78 8.14 -2.39 -0.02 1.76 16 26 H 0.09 1.68 7.65 -2.39 -0.02 1.66 16 27 H 0.20 8.57 8.06 -2.91 -0.02 8.55 16 28 H 0.07 1.77 6.97 -2.39 -0.02 1.75 16 29 H 0.13 0.95 8.05 -2.38 -0.02 0.93 16 30 H 0.02 0.68 8.14 -2.39 -0.02 0.66 16 31 H 0.13 0.89 8.12 -2.39 -0.02 0.87 16 32 H 0.12 0.99 7.85 -2.38 -0.02 0.97 16 33 H 0.04 0.97 8.09 -2.39 -0.02 0.95 16 34 H 0.12 1.27 7.60 -2.38 -0.02 1.25 16 35 H 0.19 -1.38 8.14 -2.38 -0.02 -1.40 16 36 H 0.18 -1.20 7.84 -2.38 -0.02 -1.22 16 37 H 0.32 10.15 8.90 -74.06 -0.66 9.49 16 38 H 0.32 10.36 8.90 -74.06 -0.66 9.70 16 39 H 0.12 -0.61 7.33 -2.39 -0.02 -0.62 16 40 H 0.15 -1.62 8.03 -2.39 -0.02 -1.64 16 41 H 0.10 1.81 7.30 -2.38 -0.02 1.79 16 42 H 0.02 0.66 8.14 -2.39 -0.02 0.64 16 43 H 0.05 1.51 6.33 -2.39 -0.02 1.49 16 44 H 0.13 1.34 7.42 -2.38 -0.02 1.32 16 Total: -1.00 -134.51 367.26 -4.13 -138.64 By element: Atomic # 1 Polarization: 41.96 SS G_CDS: -1.67 Total: 40.28 kcal Atomic # 6 Polarization: 53.24 SS G_CDS: 5.98 Total: 59.22 kcal Atomic # 7 Polarization: -40.45 SS G_CDS: -4.55 Total: -45.01 kcal Atomic # 8 Polarization: -189.25 SS G_CDS: -3.88 Total: -193.13 kcal Total: -134.51 -4.13 -138.64 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. REAL300009850791.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 113.047 kcal (2) G-P(sol) polarization free energy of solvation -134.510 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -21.463 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.129 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.639 kcal (6) G-S(sol) free energy of system = (1) + (5) -25.592 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds