******************************************************************************* ** Cite this program as: MOPAC2016, Version: 22.234L, James J. P. Stewart, ** ** web-site: HTTP://OpenMOPAC.net. ** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Mon May 11 14:46:14 2026 * * PM7 - The PM7 Hamiltonian to be used * PRECISE - TIGHTER CRITERIA TO BE USED * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED ******************************************************************************* PM7 PRECISE Geometry optimalization for a formic acid dimer molecule ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -0.18920000 * -0.20380000 * -0.31100000 * 2 O -1.30550000 * -0.63340000 * -0.41060000 * 3 H 0.66700000 * -0.32750000 * -0.97010000 * 4 O 0.18250000 * 0.56500000 * 0.73750000 * 5 H -0.52950000 * 0.73710000 * 1.40050000 * 6 C -3.18380000 * 0.32710000 * 2.00000000 * 7 O -2.04980000 * 0.72010000 * 1.99020000 * 8 H -3.98470000 * 0.52610000 * 2.70840000 * 9 O -3.65670000 * -0.49440000 * 1.03560000 * 10 H -3.00060000 * -0.73850000 * 0.33830000 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -0.1892 -0.2038 -0.3110 2 O -1.3055 -0.6334 -0.4106 3 H 0.6670 -0.3275 -0.9701 4 O 0.1825 0.5650 0.7375 5 H -0.5295 0.7371 1.4005 6 C -3.1838 0.3271 2.0000 7 O -2.0498 0.7201 1.9902 8 H -3.9847 0.5261 2.7084 9 O -3.6567 -0.4944 1.0356 10 H -3.0006 -0.7385 0.3383 General Reference for PM7: "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013) https://link.springer.com/article/10.1007/s00894-012-1667-x Empirical Formula: C2 H4 O4 = 10 atoms MOLECULAR POINT GROUP : C2h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 18 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 59.146 HEAT: -189.8558 CYCLE: 2 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 55.263 HEAT: -190.4979 CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 21.456 HEAT: -191.5371 CYCLE: 4 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 46.998 HEAT: -191.5612 CYCLE: 5 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 31.931 HEAT: -192.0678 CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 46.733 HEAT: -192.2258 CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 23.258 HEAT: -192.6216 CYCLE: 8 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 27.034 HEAT: -192.9979 CYCLE: 9 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 28.918 HEAT: -193.4754 CYCLE: 10 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 23.771 HEAT: -194.0618 CYCLE: 11 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 20.583 HEAT: -194.4382 CYCLE: 12 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 15.471 HEAT: -194.6636 CYCLE: 13 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 22.909 HEAT: -195.0747 CYCLE: 14 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 18.997 HEAT: -195.5566 CYCLE: 15 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 13.440 HEAT: -195.7612 CYCLE: 16 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 12.273 HEAT: -195.9346 CYCLE: 17 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 10.938 HEAT: -196.1146 CYCLE: 18 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 8.092 HEAT: -196.2320 CYCLE: 19 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.202 HEAT: -196.2609 CYCLE: 20 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.154 HEAT: -196.2678 CYCLE: 21 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.021 HEAT: -196.2713 CYCLE: 22 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.927 HEAT: -196.2735 CYCLE: 23 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.864 HEAT: -196.2718 CYCLE: 24 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.267 HEAT: -196.2747 CYCLE: 25 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.651 HEAT: -196.2707 CYCLE: 26 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.880 HEAT: -196.2738 CYCLE: 27 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.302 HEAT: -196.2667 CYCLE: 28 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.137 HEAT: -196.2749 CYCLE: 29 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.748 HEAT: -196.2699 CYCLE: 30 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.926 HEAT: -196.2740 CYCLE: 31 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.969 HEAT: -196.2691 CYCLE: 32 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.065 HEAT: -196.2752 CYCLE: 33 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.685 HEAT: -196.2698 CYCLE: 34 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.954 HEAT: -196.2742 CYCLE: 35 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.741 HEAT: -196.2710 CYCLE: 36 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.018 HEAT: -196.2755 CYCLE: 37 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.698 HEAT: -196.2698 CYCLE: 38 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.989 HEAT: -196.2743 CYCLE: 39 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.731 HEAT: -196.2710 CYCLE: 40 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.006 HEAT: -196.2756 CYCLE: 41 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.699 HEAT: -196.2700 CYCLE: 42 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 0.998 HEAT: -196.2745 CYCLE: 43 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.728 HEAT: -196.2710 CYCLE: 44 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.006 HEAT: -196.2755 CYCLE: 45 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.699 HEAT: -196.2702 CYCLE: 46 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.001 HEAT: -196.2747 CYCLE: 47 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.725 HEAT: -196.2709 CYCLE: 48 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.007 HEAT: -196.2755 CYCLE: 49 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.699 HEAT: -196.2704 CYCLE: 50 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.003 HEAT: -196.2749 CYCLE: 51 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.722 HEAT: -196.2709 CYCLE: 52 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.008 HEAT: -196.2754 CYCLE: 53 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.699 HEAT: -196.2706 CYCLE: 54 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.004 HEAT: -196.2751 CYCLE: 55 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.719 HEAT: -196.2708 CYCLE: 56 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.009 HEAT: -196.2754 CYCLE: 57 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.699 HEAT: -196.2707 HEAT OF FORMATION IS ESSENTIALLY STATIONARY ------------------------------------------------------------------------------- PM7 PRECISE Geometry optimalization for a formic acid dimer molecule GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM7 CALCULATION MOPAC2016 (Version: 22.234L) Mon May 11 14:46:14 2026 FINAL HEAT OF FORMATION = -196.27072 KCAL/MOL = -821.19668 KJ/MOL COSMO AREA = 117.38 SQUARE ANGSTROMS COSMO VOLUME = 100.40 CUBIC ANGSTROMS GRADIENT NORM = 1.69858 = 0.53714 PER ATOM IONIZATION POTENTIAL = 11.597088 EV HOMO LUMO ENERGIES (EV) = -11.597 0.428 NO. OF FILLED LEVELS = 18 MOLECULAR WEIGHT = 92.0512 POINT GROUP: C2h MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 8 H 3 6.05968 H 10 H 5 2.31458 H 3 O 9 0.01188 SCF CALCULATIONS = 77 WALL-CLOCK TIME = 0.137 SECONDS COMPUTATION TIME = 0.654 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -0.20052939 * -0.24397135 * -0.35257015 * 2 O -1.28124277 * -0.75235857 * -0.57932142 * 3 H 0.69715937 * -0.34444263 * -0.96319356 * 4 O 0.02254010 * 0.51793473 * 0.70595267 * 5 H -0.77996747 * 0.66645438 * 1.32881590 * 6 C -3.20638185 * 0.34175522 * 2.03842338 * 7 O -2.12408214 * 0.84528325 * 2.26816393 * 8 H -4.10680279 * 0.45032550 * 2.64374393 * 9 O -3.42583011 * -0.43110645 * 0.98713299 * 10 H -2.62433550 * -0.57651101 * 0.36214523 * CARTESIAN COORDINATES 1 C -0.200529392 -0.243971350 -0.352570153 2 O -1.281242770 -0.752358573 -0.579321423 3 H 0.697159367 -0.344442633 -0.963193563 4 O 0.022540098 0.517934733 0.705952665 5 H -0.779967475 0.666454383 1.328815900 6 C -3.206381851 0.341755216 2.038423385 7 O -2.124082137 0.845283252 2.268163931 8 H -4.106802791 0.450325498 2.643743926 9 O -3.425830110 -0.431106452 0.987132994 10 H -2.624335499 -0.576511007 0.362145233 Empirical Formula: C2 H4 O4 = 10 atoms MOLECULAR POINT GROUP : C2h EIGENVALUES -32.01001 -31.51130 -30.31674 -30.07452 -23.77283 -22.99987 -18.71119 -17.40100 -17.17051 -17.00485 -15.81008 -15.74922 -14.62880 -13.43139 -12.53182 -12.48584 -12.00269 -11.59709 0.42815 0.43146 2.06776 2.14657 3.32545 3.96588 4.47841 4.69785 5.22216 6.03133 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C 0.587602 3.4124 1.14552 2.26688 2 O -0.596391 6.5964 1.86982 4.72657 3 H 0.161723 0.8383 0.83828 4 O -0.561239 6.5612 1.83464 4.72659 5 H 0.408310 0.5917 0.59169 6 C 0.587625 3.4124 1.14552 2.26686 7 O -0.596412 6.5964 1.86979 4.72662 8 H 0.161742 0.8383 0.83826 9 O -0.561292 6.5613 1.83464 4.72665 10 H 0.408332 0.5917 0.59167 DIPOLE X Y Z TOTAL POINT-CHG. -0.011 0.034 -0.022 0.042 HYBRID 0.001 -0.003 0.002 0.004 SUM -0.010 0.031 -0.020 0.039 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.14552 0.86017 0.65785 0.74886 2 O 1.86982 1.41041 1.56169 1.75447 3 H 0.83828 4 O 1.83464 1.58993 1.66702 1.46964 5 H 0.59169 6 C 1.14552 0.86141 0.65838 0.74707 7 O 1.86979 1.41009 1.56561 1.75093 8 H 0.83826 9 O 1.83464 1.59195 1.66206 1.47264 10 H 0.59167 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.14 SECONDS == MOPAC DONE ==