******************************************************************************* ** Cite this program as: MOPAC2016, Version: 22.234L, James J. P. Stewart, ** ** web-site: HTTP://OpenMOPAC.net. ** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Tue May 12 09:19:24 2026 * * PM7 - The PM7 Hamiltonian to be used * FORCE - FORCE CALCULATION SPECIFIED * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED ******************************************************************************* PM7 FORCE Formic acid monomer - Frequency calculation ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -3.18397998 * 0.32733699 * 2.00031164 * 2 O -2.04982492 * 0.71966012 * 1.98968508 * 3 H -3.98554887 * 0.52617349 * 2.70838932 * 4 O -3.65649743 * -0.49455400 * 1.03576131 * 5 H -2.99983848 * -0.73714637 * 0.33858240 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -3.1840 0.3273 2.0003 2 O -2.0498 0.7197 1.9897 3 H -3.9855 0.5262 2.7084 4 O -3.6565 -0.4946 1.0358 5 H -2.9998 -0.7371 0.3386 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: C H2 O2 = 5 atoms MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 9 HEAT OF FORMATION = -89.545073 KCALS/MOLE CARTESIAN COORDINATE DERIVATIVES NUMBER ATOM X Y Z 1 C 0.010979 0.003480 0.006457 2 O 0.006306 -0.012502 -0.003147 3 H -0.020012 -0.008822 -0.000829 4 O 0.003650 0.013514 -0.005119 5 H -0.000924 0.004329 0.002639 GRADIENT NORM = 0.03329 MOLECULAR WEIGHT = 46.03 ROTATIONAL CONSTANTS IN CM(-1) A = 2.41270971 B = 0.41062343 C = 0.35090267 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 11.6022 B = 68.1714 C = 79.7736 ORIENTATION OF MOLECULE IN FORCE CALCULATION NO. ATOM X Y Z 1 C -0.1528 0.4259 0.0000 2 O 1.0474 0.4259 0.0000 3 H -0.8515 1.2596 0.0000 4 O -0.8594 -0.7273 -0.0000 5 H -0.3120 -1.5497 0.0000 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES ESTIMATED TIME TO COMPLETE CALCULATION = 0.00 SECONDS FOR POINT-GROUP Cs THERE ARE 2 UNIQUE SYMMETRY FUNCTIONS. STEP: 1 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00 STEP: 2 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00 STEP: 3 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00 STEP: 4 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00 STEP: 5 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00 STEP: 6 TIME = 0.00 SECS, INTEGRAL = 0.00 TIME LEFT: 172800.00 STEP: 7 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 STEP: 8 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 STEP: 9 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 STEP: 10 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 STEP: 11 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 STEP: 12 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 STEP: 13 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 STEP: 14 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 STEP: 15 TIME = 0.00 SECS, INTEGRAL = 0.01 TIME LEFT: 172799.99 (To convert to Hartree/Bohr^2, multiply by (10^(-21) x N x a0^2)/(4.184 x 627.51) = 0.0642) FORCE MATRIX IN MILLIDYNES/ANGSTROM C 1 O 2 H 3 O 4 H 5 ------------------------------------------------------------------ C 1 17.929987 O 2 12.709434 14.515406 H 3 3.254271 0.757475 4.047601 O 4 5.132328 1.856397 0.749091 9.013641 H 5 1.203796 0.202857 0.144594 3.791861 4.465101 HEAT OF FORMATION = -89.545073 KCALS/MOLE ZERO POINT ENERGY 18.569 KCAL/MOL NORMAL COORDINATE ANALYSIS (Total motion = 1 Angstrom) Root No. 1 2 3 4 5 6 7 8 1 A' 1 A" 2 A" 2 A' 3 A' 4 A' 5 A' 6 A' 550.7 585.0 956.5 1062.8 1232.9 1309.0 1840.4 2662.9 1 0.0797 -0.0000 0.0000 0.0056 -0.0408 -0.0117 0.3192 0.0524 2 -0.1304 -0.0000 0.0000 0.0199 -0.1343 -0.1063 0.0166 -0.0465 3 -0.0000 0.0711 -0.1407 0.0000 -0.0000 -0.0000 0.0000 -0.0000 4 0.0768 0.0000 -0.0000 0.0299 -0.0624 0.0104 -0.2350 -0.0064 5 0.1345 0.0000 -0.0000 0.0216 0.0176 0.0013 0.0013 -0.0018 6 0.0000 -0.0328 0.0368 0.0000 -0.0000 0.0000 -0.0000 0.0000 7 0.0273 -0.0000 -0.0000 0.3132 0.5118 -0.2063 0.1290 -0.5272 8 -0.1464 -0.0000 -0.0000 0.2580 0.3331 -0.2437 -0.2218 0.6541 9 -0.0000 0.1068 0.6840 0.0000 0.0000 -0.0000 -0.0000 0.0000 10 -0.1137 0.0000 -0.0000 -0.0787 0.0657 -0.0145 -0.0208 -0.0024 11 -0.0163 0.0000 -0.0000 -0.0642 0.0653 0.0777 -0.0065 -0.0002 12 -0.0000 -0.0725 0.0182 -0.0000 0.0000 0.0000 -0.0000 0.0000 13 -0.3906 -0.0000 -0.0000 0.3950 -0.0774 0.4109 0.1281 0.0425 14 -0.1763 -0.0000 -0.0000 0.1826 -0.0489 0.2561 0.1072 -0.0686 15 -0.0000 0.7168 0.1203 0.0000 0.0000 0.0000 0.0000 0.0000 Root No. 9 7 A' 2788.7 1 0.0003 2 -0.0168 3 0.0000 4 0.0023 5 0.0000 6 -0.0000 7 -0.0399 8 0.0608 9 0.0000 10 0.0242 11 -0.0399 12 -0.0000 13 -0.3839 14 0.7712 15 -0.0000 MASS-WEIGHTED COORDINATE ANALYSIS (NORMAL COORDINATES) Root No. 1 2 3 4 5 6 7 8 1 A' 1 A" 2 A" 2 A' 3 A' 4 A' 5 A' 6 A' 550.7 585.0 956.5 1062.8 1232.9 1309.0 1840.4 2662.9 1 0.2654 -0.0000 0.0000 0.0261 -0.1556 -0.0532 0.7437 0.2061 2 -0.4342 -0.0000 0.0000 0.0929 -0.5122 -0.4844 0.0386 -0.1826 3 -0.0000 0.2964 -0.5627 0.0000 -0.0000 -0.0000 0.0000 -0.0000 4 0.2952 0.0000 -0.0000 0.1616 -0.2748 0.0549 -0.6319 -0.0290 5 0.5171 0.0000 -0.0000 0.1164 0.0775 0.0068 0.0035 -0.0083 6 0.0000 -0.1577 0.1698 0.0000 -0.0000 0.0000 -0.0000 0.0000 7 0.0263 -0.0000 -0.0000 0.4244 0.5657 -0.2724 0.0871 -0.6002 8 -0.1413 -0.0000 -0.0000 0.3497 0.3681 -0.3218 -0.1497 0.7446 9 -0.0000 0.1289 0.7925 0.0000 0.0000 -0.0000 -0.0000 0.0000 10 -0.4371 0.0000 -0.0000 -0.4251 0.2891 -0.0765 -0.0560 -0.0110 11 -0.0627 0.0000 -0.0000 -0.3468 0.2875 0.4088 -0.0175 -0.0008 12 -0.0000 -0.3487 0.0839 -0.0000 0.0000 0.0000 -0.0000 0.0000 13 -0.3769 -0.0000 -0.0000 0.5353 -0.0855 0.5426 0.0864 0.0484 14 -0.1701 -0.0000 -0.0000 0.2474 -0.0541 0.3382 0.0723 -0.0781 15 -0.0000 0.8655 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 Root No. 9 7 A' 2788.7 1 0.0011 2 -0.0653 3 0.0000 4 0.0105 5 0.0002 6 -0.0000 7 -0.0451 8 0.0686 9 0.0000 10 0.1086 11 -0.1793 12 -0.0000 13 -0.4332 14 0.8702 15 -0.0000 DESCRIPTION OF VIBRATIONS VIBRATION 1 1A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 550.67 C 1 -- O 4 +35.6% (122.0%) 0.4% TRANSITION DIPOLE 1.0064 C 1 -- O 2 +27.0% (106.2%) 0.1% TRAVEL (Ang.) 0.1883 C 1 -- H 3 +23.7% ( 99.4%) 100.0% REDUCED MASS 3.4536 O 4 -- H 5 +13.7% ( 75.7%) 99.4% EFFECTIVE MASS 17.6666 FORCE CONSTANT 0.6170 VIBRATION 2 1A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 585.00 O 4 -- H 5 +73.5% ( 88.5%) 0.0% TRANSITION DIPOLE 1.3048 C 1 -- O 4 +13.8% ( 38.3%) 0.0% TRAVEL (Ang.) 0.3569 C 1 -- O 2 +10.6% ( 33.6%) 0.0% REDUCED MASS 0.9050 C 1 -- H 3 +2.1% ( 15.0%) 0.0% EFFECTIVE MASS 3.6448 FORCE CONSTANT 0.1825 VIBRATION 3 2A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 956.53 C 1 -- H 3 +77.7% ( 94.6%) 0.0% TRANSITION DIPOLE 0.0909 C 1 -- O 2 +11.6% ( 36.5%) 0.0% TRAVEL (Ang.) 0.2088 C 1 -- O 4 +10.3% ( 34.5%) 0.0% REDUCED MASS 1.6165 O 4 -- H 5 +0.3% ( 6.2%) 0.0% EFFECTIVE MASS 3.6960 FORCE CONSTANT 0.8714 VIBRATION 4 2A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 1062.83 O 4 -- H 5 +51.0% ( 81.3%) 0.1% TRANSITION DIPOLE 0.6102 C 1 -- H 3 +26.8% ( 59.0%) 1.5% TRAVEL (Ang.) 0.1938 C 1 -- O 4 +19.4% ( 50.2%) 93.9% REDUCED MASS 1.6892 C 1 -- O 2 +2.8% ( 19.1%) 97.1% EFFECTIVE MASS 5.8305 FORCE CONSTANT 1.1243 VIBRATION 5 3A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 1232.94 C 1 -- H 3 +45.5% ( 82.5%) 3.4% TRANSITION DIPOLE 1.5226 C 1 -- O 4 +31.6% ( 68.7%) 99.8% TRAVEL (Ang.) 0.1771 C 1 -- O 2 +16.1% ( 49.1%) 3.9% REDUCED MASS 1.7440 O 4 -- H 5 +6.7% ( 31.7%) 2.3% EFFECTIVE MASS 7.6336 FORCE CONSTANT 1.5620 VIBRATION 6 4A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 1308.98 O 4 -- H 5 +35.4% ( 63.9%) 41.6% TRANSITION DIPOLE 0.9095 C 1 -- O 4 +29.9% ( 58.8%) 70.3% TRAVEL (Ang.) 0.1949 C 1 -- H 3 +20.5% ( 48.6%) 94.6% REDUCED MASS 1.3562 C 1 -- O 2 +14.2% ( 40.5%) 4.6% EFFECTIVE MASS 5.7206 FORCE CONSTANT 1.3691 VIBRATION 7 5A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 1840.41 C 1 -- O 2 +56.9% ( 98.7%) 99.9% TRANSITION DIPOLE 4.4433 C 1 -- O 4 +21.9% ( 61.2%) 33.8% TRAVEL (Ang.) 0.0766 C 1 -- H 3 +20.8% ( 59.7%) 16.5% REDUCED MASS 6.2461 O 4 -- H 5 +0.4% ( 8.5%) 0.1% EFFECTIVE MASS 13.2007 FORCE CONSTANT 12.4649 VIBRATION 8 6A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 2662.91 C 1 -- H 3 +95.2% ( 99.5%) 100.0% TRANSITION DIPOLE 0.4119 C 1 -- O 2 +2.1% ( 14.8%) 64.6% TRAVEL (Ang.) 0.1666 C 1 -- O 4 +1.8% ( 13.9%) 2.1% REDUCED MASS 0.9124 O 4 -- H 5 +0.9% ( 9.5%) 99.5% EFFECTIVE MASS 1.5268 FORCE CONSTANT 3.8121 VIBRATION 9 7A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQUENCY 2788.69 O 4 -- H 5 +98.8% ( 99.3%) 98.8% TRANSITION DIPOLE 1.4264 C 1 -- H 3 +0.8% ( 8.9%) 87.2% TRAVEL (Ang.) 0.1611 C 1 -- O 4 +0.3% ( 5.5%) 6.8% REDUCED MASS 0.9311 EFFECTIVE MASS 1.3216 FORCE CONSTANT 4.2664 FORCE CONSTANT IN CARTESIAN COORDINATES (Millidynes/A) ATOM CHEMICAL X Y Z NUMBER SYMBOL FORCE CONSTANT FORCE CONSTANT FORCE CONSTANT 1 C 15.839672 8.083182 2.261244 2 O 14.471454 0.999364 0.331650 3 H 2.026842 2.714981 0.346453 4 O 4.735676 7.541971 0.455768 5 H 1.415374 3.698819 0.163330 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.05 SECONDS == MOPAC DONE ==