******************************************************************************* ** Site#: 9872 For non-commercial use only Version 17.239W 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 17.239W, James J. P. Stewart, ** ** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 361** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Thu Aug 31 21:53:05 2017 * * GEO-OK - OVERRIDE INTERATOMIC DISTANCE AND OTHER SAFETY CHECKS * INVERT - REVERSE ALL OPTIMIZATION FLAGS * GEO_DAT - DATA SET GEOMETRY IS IN FILE "../TS/STEP 2-3.ARC" * MOZYME - USE LOCALIZED M.O.s IN SOLVING THE SCF EQUATIONS * * * * CHARGE ON SYSTEM = -1 * * * * EPS= 78.40 - USE ANDREAS KLAMT'S COSMO IMPLICIT SOLVATION MODEL * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * FORCETS - VERIFY THAT TRANSITION STATE IS GENUINE * T= - A TIME OF 1.0 WEEKS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * OUTPUT - REDUCE OUTPUT, BUT PRINT: * N - NORMAL COORDINATES) * ISOTOPE - FORCE MATRIX WRITTEN TO DISK (CHAN. 9 ) ******************************************************************************* invert output xyz EPS=78.4 geo-ok GEO_DAT="../TS/Step 2-3.arc" T=1W CHARGE=-1 MOZYME FORCETS output(N) isotope Verify that the Chymotrypsin Step 2-3 transition state is valid 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) http://www.springerlink.com/openurl.asp?genre=article&id=doi:10.1007/s00894-012-1667-x Empirical Formula: C1115 H2449 N302 O704 S16 = 4586 atoms Ion Atom No. Label Charge (Distances are between charged sites predicted by Lewis structure theory) 1 N 144 (ATOM 144 N SER E 11) +1 (2.5 Angstroms from anion O 214, Label: ATOM 215 OE2 GLU F 20) 2 N 148 (ATOM 149 N ILE F 16) +1 (2.6 Angstroms from anion O 2728, Label: ATOM 2730 OD2 ASP G 194) 3 C 761 (ATOM 762 CE1 HIS F 57) +1 (3.6 Angstroms from anion O 1446, Label: ATOM 1447 OD2 ASP F 102) 4 C 2142 (ATOM 2144 CZ ARG G 154) +1 (4.4 Angstroms from anion O 229, Label: ATOM 230 OE2 GLU F 21) 1 O 214 (ATOM 215 OE2 GLU F 20) -1 (2.5 Angstroms from cation N 144, Label: ATOM 144 N SER E 11) 2 O 229 (ATOM 230 OE2 GLU F 21) -1 (4.4 Angstroms from cation C 2142, Label: ATOM 2144 CZ ARG G 154) 3 O 1446 (ATOM 1447 OD2 ASP F 102) -1 (3.6 Angstroms from cation C 761, Label: ATOM 762 CE1 HIS F 57) 4 O 2728 (ATOM 2730 OD2 ASP G 194) -1 (2.6 Angstroms from cation N 148, Label: ATOM 149 N ILE F 16) 5 O 3486 (ATOM 3489 O TRP C 252) -1 (5.0 Angstroms from cation C 761, Label: ATOM 762 CE1 HIS F 57) COMPUTED CHARGE ON SYSTEM: -1, THIS AGREES WITH THE CHARGE DEFINED BY KEYWORD "CHARGE" HEAT OF FORMATION = -47882.175583 KCALS/MOLE GRADIENT NORM = 30.75258 TIME FOR SCF CALCULATION = 1788.78 TIME FOR DERIVATIVES = 800.66 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES ESTIMATED TIME TO COMPLETE CALCULATION = 46609.88 SECONDS STEP: 1 TIME = 3183.62 SECS, INTEGRAL = 3183.62 TIME LEFT: 599026.94 STEP: 2 TIME = 1903.69 SECS, INTEGRAL = 5087.31 TIME LEFT: 597123.25 STEP: 3 RESTART FILE WRITTEN, INTEGRAL = 6542.82 TIME LEFT: 595667.74 STEP: 4 TIME = 1411.09 SECS, INTEGRAL = 7953.91 TIME LEFT: 594256.66 STEP: 5 TIME = 3083.70 SECS, INTEGRAL = 11037.61 TIME LEFT: 591172.95 STEP: 6 TIME = 1262.20 SECS, INTEGRAL = 12299.81 TIME LEFT: 589910.75 STEP: 7 RESTART FILE WRITTEN, INTEGRAL = 14309.31 TIME LEFT: 587901.25 STEP: 8 TIME = 2166.33 SECS, INTEGRAL = 16475.64 TIME LEFT: 585734.92 STEP: 9 TIME = 2416.15 SECS, INTEGRAL = 18891.79 TIME LEFT: 583318.77 MOLECULAR WEIGHT =31867.17 ROTATIONAL CONSTANTS IN CM(-1) A = 0.00000350 B = 0.00000292 C = 0.00000257 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 7999611.5385 B = 9596124.4577 C = 10911159.0641 HEAT OF FORMATION = -47882.124735 KCALS/MOLE ZERO POINT ENERGY 9.119 KCAL/MOL NOTE: SYSTEM IS NOT A GROUND STATE, THEREFORE ZERO POINT ENERGY IS NOT MEANINGFULL. ZERO POINT ENERGY PRINTED DOES NOT INCLUDE THE 1 IMAGINARY FREQUENCIES Atoms used in the FORCETS calculation 1 N(ATOM 761 NE2 HIS F 57) 29.66624905 +1 2.75355164 +1 34.16083361 +1 2 H(ATOM 770 HG SER G 195) 28.71112155 +1 1.78118439 +1 34.48101547 +1 3 N(ATOM 3510 N THR C 253) 27.97427551 +1 0.88003788 +1 35.29516716 +1 NORMAL COORDINATE ANALYSIS (Total motion = 1 Angstrom) Root No. 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 -734.7 345.1 374.6 633.5 864.9 926.4 1048.7 1072.6 1 -0.1455 -0.1320 0.1104 -0.0772 0.3069 0.2024 0.2211 -0.1243 2 -0.1235 0.0237 0.0200 0.0072 0.1280 0.1706 0.2135 -0.0943 3 0.0191 -0.3611 0.3469 -0.2228 0.0686 -0.0977 -0.2045 0.0862 4 0.5291 -0.3467 -0.2853 0.0739 0.1194 0.0630 0.0527 -0.0041 5 0.4594 0.4079 0.3204 -0.0540 0.1116 0.0915 -0.0079 -0.0277 6 0.0755 -0.2052 0.3350 0.2981 -0.2977 0.0389 0.2305 -0.0993 7 -0.0062 -0.0379 -0.0437 -0.1303 -0.2177 0.5850 -0.1658 0.0468 8 0.0247 0.0169 0.0038 -0.1198 -0.0507 -0.0045 0.2710 0.6517 9 -0.1003 0.0000 0.0798 0.4162 0.2303 0.1340 -0.2335 0.2992 Root No. 9 9 1112.6 1 -0.4492 2 0.7172 3 0.1899 4 0.0601 5 -0.0037 6 -0.0612 7 -0.0328 8 -0.0251 9 0.0221 MASS-WEIGHTED COORDINATE ANALYSIS (NORMAL COORDINATES) Root No. 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 -734.7 345.1 374.6 633.5 864.9 926.4 1048.7 1072.6 1 -0.2117 -0.2009 0.1759 -0.1376 0.5580 0.3199 0.3924 -0.1787 2 -0.1798 0.0361 0.0319 0.0129 0.2328 0.2696 0.3788 -0.1355 3 0.0279 -0.5496 0.5527 -0.3973 0.1248 -0.1544 -0.3628 0.1239 4 0.7133 -0.4886 -0.4208 0.1221 0.2010 0.0921 0.0867 -0.0054 5 0.6193 0.5748 0.4726 -0.0892 0.1879 0.1339 -0.0130 -0.0368 6 0.1017 -0.2892 0.4941 0.4922 -0.5012 0.0569 0.3788 -0.1322 7 -0.0084 -0.0533 -0.0645 -0.2151 -0.3665 0.8561 -0.2725 0.0623 8 0.0333 0.0238 0.0056 -0.1978 -0.0854 -0.0065 0.4453 0.8677 9 -0.1352 0.0001 0.1178 0.6874 0.3878 0.1961 -0.3837 0.3984 Root No. 9 9 1112.6 1 -0.5151 2 0.8225 3 0.2178 4 0.0639 5 -0.0039 6 -0.0650 7 -0.0348 8 -0.0267 9 0.0235 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 21483.48 SECONDS == MOPAC DONE ==