Wall clock time and date at job start Mon Jan 13 2020 21:00:14 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 1.53008 * 1 3 3 C 1.53000 * 110.35012 * 2 1 4 4 O 1.44320 * 110.38492 * 122.30020 * 2 1 3 5 Xx 1.43474 * 104.65938 * 142.48611 * 4 2 1 6 5 C 1.57001 * 127.55653 * 140.38733 * 5 4 2 7 6 C 1.52115 * 115.37561 * 248.08186 * 6 5 4 8 7 C 1.51970 * 115.35658 * 179.97438 * 6 5 4 9 8 C 1.52605 * 120.26872 * 210.05348 * 8 6 5 10 9 N 1.45536 * 110.78708 * 13.28318 * 9 8 6 11 10 C 1.34780 * 118.82480 * 140.47789 * 10 9 8 12 11 O 1.21540 * 119.99384 * 187.26409 * 11 10 9 13 12 C 1.48027 * 120.00304 * 7.25627 * 11 10 9 14 13 C 1.39407 * 119.59475 * 188.32591 * 13 11 10 15 14 C 1.38347 * 119.18071 * 179.76977 * 14 13 11 16 15 C 1.39697 * 118.38475 * 0.51959 * 15 14 13 17 16 C 1.48356 * 120.43635 * 179.73582 * 16 15 14 18 17 N 1.32904 * 126.67196 * 179.72648 * 17 16 15 19 18 N 1.28925 * 107.54909 * 179.97438 * 18 17 16 20 19 N 1.28732 * 109.12377 * 359.97438 * 19 18 17 21 20 N 1.28930 * 109.12076 * 0.02562 * 20 19 18 22 21 C 1.39710 * 119.12503 * 359.45974 * 16 15 14 23 22 N 1.31317 * 120.73592 * 0.30071 * 22 16 15 24 23 C 1.45315 * 122.34208 * 320.75347 * 10 9 8 25 24 C 1.51255 * 112.26641 * 55.55398 * 24 10 9 26 25 O 1.43468 * 104.88576 * 320.64704 * 5 4 2 27 26 C 1.43959 * 104.84740 * 39.29755 * 26 5 4 28 27 C 1.53003 * 110.52785 * 217.70359 * 27 26 5 29 28 C 1.53003 * 110.21873 * 95.34184 * 27 26 5 30 29 H 1.08996 * 109.47137 * 299.15739 * 1 2 3 31 30 H 1.08998 * 109.46917 * 59.15485 * 1 2 3 32 31 H 1.08994 * 109.47023 * 179.15330 * 1 2 3 33 32 H 1.08994 * 109.46637 * 180.84152 * 3 2 1 34 33 H 1.09003 * 109.46977 * 300.84679 * 3 2 1 35 34 H 1.09002 * 109.46656 * 60.84024 * 3 2 1 36 35 H 1.08996 * 117.53851 * 146.51599 * 7 6 5 37 36 H 1.09000 * 117.60663 * 1.20849 * 7 6 5 38 37 H 1.09004 * 116.91868 * 358.75727 * 8 6 5 39 38 H 1.09004 * 109.21093 * 252.94991 * 9 8 6 40 39 H 1.09003 * 109.21254 * 133.62576 * 9 8 6 41 40 H 1.07999 * 120.41167 * 0.04666 * 14 13 11 42 41 H 1.07996 * 120.80897 * 180.25328 * 15 14 13 43 42 H 1.07999 * 119.63343 * 180.27396 * 22 16 15 44 43 H 1.08997 * 108.97133 * 176.26699 * 24 10 9 45 44 H 1.08994 * 108.97396 * 294.96281 * 24 10 9 46 45 H 1.08999 * 108.88510 * 197.50178 * 25 24 10 47 46 H 1.09001 * 108.55601 * 79.25166 * 25 24 10 48 47 H 1.09004 * 109.46951 * 175.40859 * 28 27 26 49 48 H 1.09001 * 109.47558 * 295.40460 * 28 27 26 50 49 H 1.08996 * 109.47315 * 55.40628 * 28 27 26 51 50 H 1.09002 * 109.46722 * 304.78134 * 29 27 26 52 51 H 1.09004 * 109.46835 * 64.77767 * 29 27 26 53 52 H 1.08990 * 109.47048 * 184.77464 * 29 27 26 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 1.5301 0.0000 0.0000 3 6 2.0621 1.4345 0.0000 4 8 2.0328 -0.7229 1.1435 5 6 4.5597 -1.6290 1.3944 6 6 5.7464 -0.8877 0.7975 7 6 5.6052 -2.4089 0.6146 8 6 6.6351 -3.2621 1.3496 9 7 6.2571 -3.4415 2.7435 10 6 6.4529 -4.6437 3.3204 11 8 6.0263 -4.8580 4.4381 12 6 7.1872 -5.7031 2.5927 13 6 7.2354 -6.9932 3.1189 14 6 7.9201 -7.9778 2.4293 15 6 8.5491 -7.6338 1.2303 16 6 9.3007 -8.6524 0.4567 17 7 9.9380 -8.4641 -0.6943 18 7 10.4624 -9.5908 -1.0372 19 7 10.1792 -10.4762 -0.1466 20 7 9.4685 -9.9305 0.7804 21 6 8.4560 -6.3193 0.7664 22 7 7.7926 -5.4129 1.4467 23 6 5.6707 -2.3721 3.5337 24 6 4.4261 -1.8011 2.8913 25 8 2.8275 -1.8611 -0.6586 26 6 2.0675 -0.7751 -1.2202 27 6 0.9090 -1.3109 -2.0639 28 6 2.9733 0.1227 -2.0654 29 1 -0.3633 0.5007 0.8974 30 1 -0.3633 0.5269 -0.8823 31 1 -0.3633 -1.0275 -0.0152 32 1 3.1519 1.4177 -0.0151 33 1 1.6944 1.9584 -0.8823 34 1 1.7190 1.9492 0.8975 35 1 6.5151 -0.5319 1.4834 36 1 5.5622 -0.2562 -0.0716 37 1 5.3170 -2.7694 -0.3729 38 1 7.6072 -2.7714 1.3018 39 1 6.7024 -4.2376 0.8677 40 1 6.7406 -7.2221 4.0512 41 1 7.9708 -8.9869 2.8107 42 1 8.9354 -6.0453 -0.1618 43 1 5.4130 -2.7601 4.5191 44 1 6.4039 -1.5740 3.6494 45 1 4.2118 -0.8305 3.3386 46 1 3.5917 -2.4725 3.0944 47 1 0.2983 -0.4783 -2.4130 48 1 1.3051 -1.8554 -2.9211 49 1 0.2982 -1.9808 -1.4587 50 1 3.8150 0.4614 -1.4611 51 1 3.3443 -0.4393 -2.9225 52 1 2.4061 0.9855 -2.4145 There are 74 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 74 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 REAL300019974261.mol2 53 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 21:00:14 Heat of formation + Delta-G solvation = 172.027000 kcal Electronic energy + Delta-G solvation = -37972.345656 eV Core-core repulsion = 33015.877575 eV Total energy + Delta-G solvation = -4956.468081 eV No. of doubly occupied orbitals = 74 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.205 amu Computer time = 13.47 seconds Orbital eigenvalues (eV) -43.49314 -42.35746 -40.86145 -39.54383 -39.10198 -35.99898 -34.69252 -33.77285 -33.34353 -33.16250 -32.89585 -31.59236 -30.74446 -29.96057 -29.54705 -28.13937 -26.76585 -26.47495 -25.06072 -24.82326 -22.99234 -22.97243 -22.71672 -22.46750 -21.80758 -19.70640 -18.56523 -18.29361 -18.11844 -17.60343 -16.98095 -16.90242 -16.63327 -16.56118 -16.25693 -16.17518 -15.99111 -15.65118 -15.41262 -15.31126 -15.00791 -14.65619 -14.51461 -14.36723 -14.24527 -13.98841 -13.83626 -13.81298 -13.50122 -13.45576 -13.25235 -13.10307 -12.93879 -12.91042 -12.70725 -12.51491 -12.29716 -12.18798 -11.91398 -11.81524 -11.75750 -11.63792 -11.57904 -11.51443 -11.46055 -10.92158 -10.89307 -10.75189 -10.38842 -10.06311 -9.81063 -9.53616 -9.49054 -9.11568 -5.45879 -2.14802 -0.68911 0.07107 1.29572 1.48527 1.96096 1.98169 2.12605 2.44581 2.73765 2.78665 2.87866 2.99675 3.23337 3.41937 3.55056 3.68200 3.76769 3.83598 3.84467 3.91796 4.00971 4.03566 4.10654 4.17883 4.26089 4.35272 4.36175 4.45607 4.56888 4.58207 4.59523 4.60388 4.64403 4.67180 4.73640 4.74849 4.77203 4.79627 4.80534 4.81817 4.83661 4.94260 5.01248 5.02426 5.11671 5.20124 5.23872 5.31292 5.41178 5.41382 5.52086 5.62650 5.62788 5.83191 6.04534 6.14116 6.41684 6.70256 6.79115 8.80191 Molecular weight = 384.20amu Principal moments of inertia in cm(-1) A = 0.011757 B = 0.002044 C = 0.001864 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2380.987129 B =13697.821663 C =15017.185465 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.136 3.864 3 C -0.142 4.142 4 O -0.627 6.627 5 C 0.274 3.726 6 C -0.116 4.116 7 C -0.151 4.151 8 C 0.117 3.883 9 N -0.594 5.594 10 C 0.585 3.415 11 O -0.543 6.543 12 C 0.050 3.950 13 C -0.095 4.095 14 C -0.062 4.062 15 C -0.007 4.007 16 C 0.085 3.915 17 N -0.375 5.375 18 N -0.206 5.206 19 N -0.208 5.208 20 N -0.383 5.383 21 C 0.121 3.879 22 N -0.430 5.430 23 C 0.130 3.870 24 C -0.125 4.125 25 O -0.630 6.630 26 C 0.138 3.862 27 C -0.147 4.147 28 C -0.143 4.143 29 H 0.057 0.943 30 H 0.079 0.921 31 H 0.038 0.962 32 H 0.063 0.937 33 H 0.076 0.924 34 H 0.058 0.942 35 H 0.198 0.802 36 H 0.153 0.847 37 H 0.150 0.850 38 H 0.136 0.864 39 H 0.135 0.865 40 H 0.166 0.834 41 H 0.146 0.854 42 H 0.178 0.822 43 H 0.123 0.877 44 H 0.137 0.863 45 H 0.143 0.857 46 H 0.089 0.911 47 H 0.080 0.920 48 H 0.055 0.945 49 H 0.037 0.963 50 H 0.064 0.936 51 H 0.056 0.944 52 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.469 29.465 6.310 31.586 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 -0.203 4.203 2 C 0.079 3.921 3 C -0.199 4.199 4 O -0.567 6.567 5 C 0.270 3.730 6 C -0.151 4.151 7 C -0.170 4.170 8 C -0.004 4.004 9 N -0.325 5.325 10 C 0.372 3.628 11 O -0.419 6.419 12 C -0.088 4.088 13 C -0.116 4.116 14 C -0.090 4.090 15 C -0.013 4.013 16 C -0.194 4.194 17 N -0.240 5.240 18 N -0.197 5.197 19 N -0.199 5.199 20 N -0.248 5.248 21 C -0.040 4.040 22 N -0.142 5.142 23 C 0.008 3.992 24 C -0.162 4.162 25 O -0.570 6.570 26 C 0.080 3.920 27 C -0.204 4.204 28 C -0.201 4.201 29 H 0.076 0.924 30 H 0.098 0.902 31 H 0.057 0.943 32 H 0.082 0.918 33 H 0.095 0.905 34 H 0.077 0.923 35 H 0.214 0.786 36 H 0.171 0.829 37 H 0.168 0.832 38 H 0.153 0.847 39 H 0.151 0.849 40 H 0.184 0.816 41 H 0.164 0.836 42 H 0.195 0.805 43 H 0.141 0.859 44 H 0.155 0.845 45 H 0.161 0.839 46 H 0.107 0.893 47 H 0.099 0.901 48 H 0.073 0.927 49 H 0.056 0.944 50 H 0.083 0.917 51 H 0.075 0.925 52 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges -8.834 29.011 6.411 30.996 hybrid contribution -1.509 -1.209 -0.255 1.950 sum -10.343 27.802 6.156 30.296 Atomic orbital electron populations 1.22428 0.94896 1.01056 1.01948 1.23193 0.91439 0.89717 0.87750 1.22425 1.01839 0.93511 1.02088 1.94944 1.75113 1.59926 1.26746 1.33357 0.46213 1.08402 0.85015 1.25426 0.89588 0.93244 1.06801 1.24539 0.92087 0.95637 1.04700 1.22528 0.94810 1.04796 0.78311 1.47321 1.61011 1.10898 1.13234 1.17827 0.78357 0.81643 0.84923 1.90796 1.50774 1.80263 1.20079 1.21132 1.00104 0.93840 0.93726 1.22060 0.97146 0.91423 1.00935 1.21710 0.93753 1.01060 0.92481 1.18883 0.95564 0.92722 0.94106 1.24241 1.06309 0.92946 0.95953 1.74815 1.14482 1.21287 1.13460 1.77920 1.22449 0.95260 1.24052 1.77934 1.15133 1.26652 1.00174 1.74840 1.18016 1.07238 1.24727 1.22969 0.94394 0.87117 0.99569 1.67819 1.07091 1.33918 1.05361 1.21510 0.91767 0.90588 0.95370 1.21890 1.01061 1.07206 0.86051 1.94914 1.70377 1.42912 1.48815 1.23119 0.92253 0.90909 0.85694 1.22446 0.98505 1.01095 0.98374 1.22471 0.99611 0.99538 0.98433 0.92379 0.90215 0.94321 0.91764 0.90486 0.92310 0.78561 0.82913 0.83227 0.84652 0.84864 0.81624 0.83608 0.80479 0.85907 0.84494 0.83909 0.89288 0.90109 0.92657 0.94384 0.91668 0.92543 0.90365 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 105. 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 -0.15 -3.66 7.78 71.98 0.56 -3.10 16 2 C 0.14 3.78 1.57 -10.38 -0.02 3.76 16 3 C -0.14 -2.69 7.79 71.98 0.56 -2.13 16 4 O -0.63 -22.30 14.18 -125.77 -1.78 -24.08 16 5 C 0.27 3.95 6.29 -11.99 -0.08 3.87 16 6 C -0.12 -0.44 9.78 30.59 0.30 -0.14 16 7 C -0.15 -1.75 6.15 -10.97 -0.07 -1.81 16 8 C 0.12 1.32 5.23 86.43 0.45 1.78 16 9 N -0.59 -7.98 3.02 -834.50 -2.52 -10.50 16 10 C 0.58 12.45 7.58 86.84 0.66 13.11 16 11 O -0.54 -13.87 15.54 -3.84 -0.06 -13.93 16 12 C 0.05 1.23 6.50 41.87 0.27 1.50 16 13 C -0.10 -2.53 9.61 22.58 0.22 -2.31 16 14 C -0.06 -2.03 9.82 22.65 0.22 -1.81 16 15 C -0.01 -0.27 5.90 -19.87 -0.12 -0.39 16 16 C 0.08 4.29 7.94 137.36 1.09 5.38 16 17 N -0.38 -20.54 12.17 -52.26 -0.64 -21.18 16 18 N -0.21 -12.19 13.45 37.02 0.50 -11.69 16 19 N -0.21 -12.42 13.45 37.02 0.50 -11.92 16 20 N -0.38 -21.43 12.22 -52.26 -0.64 -22.07 16 21 C 0.12 3.72 10.87 85.13 0.93 4.64 16 22 N -0.43 -10.46 6.03 -184.12 -1.11 -11.57 16 23 C 0.13 0.91 6.03 86.03 0.52 1.43 16 24 C -0.12 -1.29 5.99 29.46 0.18 -1.12 16 25 O -0.63 -23.06 13.85 -125.77 -1.74 -24.80 16 26 C 0.14 3.90 1.56 -10.38 -0.02 3.88 16 27 C -0.15 -3.86 7.79 71.98 0.56 -3.30 16 28 C -0.14 -2.83 7.78 71.98 0.56 -2.27 16 29 H 0.06 1.40 8.14 -2.39 -0.02 1.38 16 30 H 0.08 1.49 7.00 -2.39 -0.02 1.47 16 31 H 0.04 1.12 6.60 -2.39 -0.02 1.10 16 32 H 0.06 1.09 6.62 -2.39 -0.02 1.07 16 33 H 0.08 1.09 7.01 -2.39 -0.02 1.07 16 34 H 0.06 1.10 8.14 -2.39 -0.02 1.08 16 35 H 0.20 -1.18 8.13 -2.39 -0.02 -1.20 16 36 H 0.15 0.57 7.93 -2.39 -0.02 0.56 16 37 H 0.15 2.51 7.95 -2.39 -0.02 2.49 16 38 H 0.14 0.74 8.12 -2.38 -0.02 0.72 16 39 H 0.13 2.30 4.59 -36.79 -0.17 2.13 16 40 H 0.17 3.80 7.65 -2.91 -0.02 3.78 16 41 H 0.15 4.84 7.95 -2.91 -0.02 4.81 16 42 H 0.18 5.31 7.89 -2.91 -0.02 5.29 16 43 H 0.12 1.17 6.73 -2.39 -0.02 1.16 16 44 H 0.14 -0.26 8.14 -2.39 -0.02 -0.28 16 45 H 0.14 0.81 8.14 -2.39 -0.02 0.80 16 46 H 0.09 1.55 8.14 -2.39 -0.02 1.53 16 47 H 0.08 1.58 6.90 -2.39 -0.02 1.57 16 48 H 0.05 1.43 8.14 -2.39 -0.02 1.41 16 49 H 0.04 1.15 6.72 -2.39 -0.02 1.13 16 50 H 0.06 1.11 6.52 -2.39 -0.02 1.10 16 51 H 0.06 1.14 8.14 -2.38 -0.02 1.12 16 52 H 0.08 1.15 6.90 -2.39 -0.02 1.13 16 Total: -1.00 -93.03 414.12 -1.31 -94.34 By element: Atomic # 1 Polarization: 37.02 SS G_CDS: -0.60 Total: 36.42 kcal Atomic # 6 Polarization: 14.20 SS G_CDS: 6.78 Total: 20.98 kcal Atomic # 7 Polarization: -85.02 SS G_CDS: -3.91 Total: -88.93 kcal Atomic # 8 Polarization: -59.22 SS G_CDS: -3.59 Total: -62.81 kcal Total: -93.03 -1.31 -94.34 kcal The number of atoms in the molecule is 52 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. REAL300019974261.mol2 53 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 266.362 kcal (2) G-P(sol) polarization free energy of solvation -93.030 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.332 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.305 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.335 kcal (6) G-S(sol) free energy of system = (1) + (5) 172.027 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.47 seconds