Fr 15 Dez 2023 16:51:07 CET ********************************************* * * * Q C x M S * * * * V5.2.1 * * Sep 20 18:00:00 CEST 2022 * * * * S. Grimme * * J. Koopman * * Mulliken Center for Theoretical Chemistry * * Universitaet Bonn * * * ********************************************* QCxMS is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. QCxMS is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: S.Grimme, Angew.Chem.Int.Ed. 52 (2013) 6306-6312. for the CID module: J. Koopman, S. Grimme, J. Am. Soc. Mass Spectrom., (2021), DOI: 10.1021/jasms.1c00098 with respect to negative/multiple charges: J. Koopman, S. Grimme, ChemRxiv, (2022), DOI: 10.26434/chemrxiv-2022-w5260 for the GFN1-xTB implementation: V. Asgeirsson, C.Bauer, S. Grimme, Chem. Sci. 8 (2017) 4879 for the GFN2-xTB implementation: J. Koopman, S. Grimme, ACS Omega 4 (12) (2019) 15120-15133, DOI: 10.1021/acsomega.9b02011 changed by input: >cid >xtb2 >charge 1 >elab 120 >iatom n2 >lchamb 0.25 ************************************************************ Mode: Collision Induced Dissociation (CID) + Positive Ion mode + ************************************************************ ----- Internal program parameters ----- QC Program : xTB QC Level : GFN2-xTB Dispersion : D4 M+ Ion charge(charge) : 1 total traj. (ntraj) : 1425 time steps (tstep) : 0.50 fs sim. time / MD (tmax) : 5.00 ps Initial temp. (tinit) : 500.00 K ----------- CID settings ----------- Collision Gas : N2 E (LAB) : 120.00 eV Activation Run - Type : General Gas Pressure (PGas) : 0.132 Pa Gas Temp. (TGas) : 300.00 K Cell length (lchamb) : 0.250 m -------------------------------------------- qc path /usr/local/bin/ -------------------------------------------- xtbhome directory ~/.XTBPARAM/ -------------------------------------------- # ## ### ## # ## ### ## # ## # ESI simulation turned ON # # ## ### ## # ## ### ## # ## Randomly Scaling internal energy: -------------------------------------------------- Inner Energy before : 3.474692 eV Temperature before : 471.604249 K -------------------------------------------------- Wanted value Energy : 6.9250 eV -------------------------------------------------- Scaling to Temperature : 939.893966 K Trajectory: 3 ================================================================================ Heating trajectory 1 ================================================================================ statistical charge = 1.0000 initializing GFN2-xTB ... initialization successful! energy = -76.08467 charge = 1 mult = 1 etemp = 5000.0 initializing S=0 state using HS-UHF. E N T E R I N G M D M O D U L E Eimp (eV) = 6.9 tauIC (fs) = 439. nstep = 1171 avcycle = 50 more = 250 step time [fs] Epot Ekin Etot error #F eTemp frag. T 100 50. -76.07923 0.1559 -75.92330 0.0000 1 5000. 559. 200 100. -76.07597 0.1753 -75.90066 -0.0000 1 5000. 589. 300 150. -76.08006 0.2142 -75.86583 -0.0000 1 5000. 612. 400 200. -76.01921 0.1718 -75.84740 -0.0000 1 5000. 633. 500 250. -76.03708 0.2109 -75.82621 -0.0000 1 5000. 653. 600 300. -76.03495 0.2233 -75.81161 -0.0000 1 5000. 676. 700 350. -76.04021 0.2374 -75.80281 -0.0000 1 5000. 692. 800 400. -75.98315 0.1920 -75.79112 0.0000 1 5000. 709. 900 450. -75.99401 0.2005 -75.79350 0.0107 1 5000. 722. 1000 500. -75.99256 0.2067 -75.78586 0.0025 1 5000. 737. 1100 550. -76.00786 0.2225 -75.78540 0.0019 1 5000. 747. 1171 586. -76.00769 0.2245 -75.78320 0.0031 1 5000. 750. E X I T M D because of tmax has been reached Results average Ekin 0.203174 average Epot -76.036971 average Etot -75.833797 average T (acc.) 750.4 average last T 790.3 final inner E 6.168105 fragment assigment list:111111111111111111111111111111111111111111111111111111111 computing average fragment structures ... Summed charges per fragment 1 1.0000000000000000 mass formula q pop spin |q IPB| diss time (ps) M=435.56 H33C17N3P2Cl1Ni1 3 0 1 1 1.000 0.000 1.000 0.000 --- No. of collisions automatically determined -- ================================================================================ trajectory 3 collision 1 /19 -------------------------------------------------------------------------------- total charge : 1 statistical charge : 1.00000 ================================================================================ ================================================================================ CID settings: + Positive Ion mode + ================================================================================ ----- Precursor and Gas weights -------------- Collision Gas : N Number of Precursor atoms : 57 Mass Collsion Gas (Da) : 14.007000 Mass Precursor Ion (Da) : 435.558473 ----- Collision Energetics ----------------- Kinetic Energy eV (LAB) : 135.280270 Kinetic Energy au (LAB) : 4.971458 Kinetic Energy eV (COM) : 4.214894 Kinetic Energy au (COM) : 0.154894 Velocity (au) : 0.35E-02 Velocity (m/s) : 7741.759084 ----- Molecular ion properties -------------- Molecular temp. (K) : 845.503274 Rotational Energy (eV) : 0.108212 Thermal Energy (eV) : 6.229510 =============== Internal Energy (eV) : 6.337722 ----- Collision calculations ---------------- Radius Ion (m) : 0.61E-09 Radius Gas Atom (m) : 0.19E-09 Cross-section (m²) : 0.20E-17 Temperature coll.Gas (K) : 300.000000 Pressure coll.Gas (Pa) : 0.132000 Collision cell length (m) : 0.250000 --------------- Mean free path (m) : 0.015590 Calculated collisions : 16.036419 =============== Number of collisions varied : 19 ----------------------------------------------- ============================ Starting Collision Dynamics: ============================ initializing GFN2-xTB ... initialization successful! energy = -81.77364 charge = 1 mult = 1 etemp = 5000.0 initializing S=0 state using HS-UHF. Est. no. steps (collision): 800 Distance (A): 61.934078 step time [fs] Epot Ekin Etot eTemp Avg. Temp. 100 636. -2225.0971 143.8134 62.0426 5000. 821.949 200 686. -2224.6608 143.7051 61.9503 5000. 828.282 300 736. -2225.9001 144.7428 62.9425 5000. 838.455 400 786. -2225.5870 144.2302 62.4414 5000. 836.325 500 836. -2225.8344 144.5580 62.7601 5000. 836.403 600 886. -2224.2355 143.0223 61.2832 5000. 842.021 700 936. -2225.6384 144.3268 62.5361 5000. 841.000 800 986. -2223.4627 142.4420 60.7312 5000. 842.051 900 1036. -2224.0769 142.9691 61.2357 5000. 888.927 COLLISION after 860 steps STOP after 1710 steps 1000 1086. -2222.4779 141.5784 59.9039 5000. 1337.007 1100 1136. -2222.5446 141.3664 59.6894 5000. 1350.204 1200 1186. -2222.6495 141.5558 59.8749 5000. 1358.628 1300 1236. -2221.0542 139.7140 58.0917 5000. 1336.647 1400 1286. -2219.6143 138.6135 57.0442 5000. 1306.157 1500 1336. -2221.5972 140.4989 58.8567 5000. 1312.208 1600 1386. -2220.3840 139.1715 57.5739 5000. 1325.313 1700 1436. -2221.4371 140.1819 58.5455 5000. 1320.360 The collision MD finished in 1710 steps ################################################## Energetics after collision: Internal Energy : 4.844236 eV Internal Temp : 17891.114501 eV Kinetic Energy (COM) : 3.793136 eV ################################################## E X I T - the CID module is finished fragment assigment list:111111111111111111111111111111111111111111111111111111111 computing average fragment structures ... Summed charges per fragment 1 1.0000000000000000 mass formula q pop spin |q IPB| diss time (ps) M=435.56 H33C17N3P2Cl1Ni1 3 1 1 1 1.032 0.997 1.000 0.000 ================================================================================ - Entering Mean-Free-Path simulation - -------------------------------------------------------------------------------- Run # 3 collision 1 /19 MFP traj. 1 total charge : 1 statistical charge : 1.0000 ================================================================================ initializing GFN2-xTB ... initialization successful! energy = -75.86960 charge = 1 mult = 1 etemp = 5000.0 initializing S=0 state using HS-UHF. E N T E R I N G M D M O D U L E Eimp (eV) = 0.0 tauIC (fs) = 0. nstep = 5700 avcycle = 50 more = 250 step time [fs] Epot Ekin Etot error #F eTemp frag. T 100 1490. -75.81313 0.3104 -75.50276 0.0045 1 5000. 1256. 200 1540. -75.87496 0.3813 -75.49361 -0.0052 1 5000. 1286. 300 1590. -75.84552 0.3630 -75.48251 -0.0162 1 5000. 1293. 400 1640. -75.84374 0.3543 -75.48949 -0.0093 1 5000. 1293. 500 1690. -75.83681 0.3389 -75.49789 -0.0009 1 5000. 1290. 600 1740. -75.86262 0.3641 -75.49847 -0.0004 1 5000. 1284. 700 1790. -75.83177 0.3391 -75.49270 -0.0061 1 5000. 1284. 800 1840. -75.89957 0.3966 -75.50299 0.0041 1 5000. 1287. 900 1890. -75.87044 0.3788 -75.49160 -0.0073 1 5000. 1297. 1000 1940. -75.85899 0.3553 -75.50368 0.0048 1 5000. 1305. 1100 1990. -75.89468 0.3961 -75.49861 -0.0003 1 5000. 1303. 1200 2040. -75.85179 0.3630 -75.48874 -0.0101 1 5000. 1301. 1300 2090. -75.84716 0.3450 -75.50218 0.0033 1 5000. 1296. 1400 2140. -75.89953 0.3980 -75.50157 0.0026 1 5000. 1300. 1500 2190. -75.85505 0.3508 -75.50424 0.0053 1 5000. 1300. 1600 2240. -75.86087 0.3683 -75.49261 -0.0063 1 5000. 1300. 1700 2290. -75.85686 0.3588 -75.49804 -0.0009 1 5000. 1304. 1800 2340. -75.84860 0.3539 -75.49468 -0.0042 1 5000. 1308. 1900 2390. -75.88574 0.3976 -75.48813 -0.0108 1 5000. 1308. 2000 2440. -75.84170 0.3423 -75.49941 0.0005 1 5000. 1311. 2100 2490. -75.86437 0.3615 -75.50287 0.0039 1 5000. 1310. 2200 2540. -75.89521 0.3939 -75.50131 0.0024 1 5000. 1312. 2300 2590. -75.87481 0.3656 -75.50920 0.0103 1 5000. 1310. 2400 2640. -75.86936 0.3710 -75.49834 -0.0006 1 5000. 1313. 2500 2690. -75.87981 0.3717 -75.50813 0.0092 1 5000. 1315. 2600 2740. -75.86144 0.3679 -75.49349 -0.0054 1 5000. 1316. 2700 2790. -75.86671 0.3734 -75.49332 -0.0056 1 5000. 1317. 2800 2840. -75.81350 0.3188 -75.49474 -0.0042 1 5000. 1315. 2900 2890. -75.81422 0.3166 -75.49757 -0.0014 1 5000. 1314. 3000 2940. -75.83759 0.3256 -75.51202 0.0131 1 5000. 1315. 3100 2990. -75.83918 0.3363 -75.50284 0.0039 1 5000. 1315. 3200 3040. -75.87084 0.3730 -75.49786 -0.0011 1 5000. 1314. 3300 3090. -75.88605 0.3919 -75.49419 -0.0048 1 5000. 1316. 3400 3140. -75.80807 0.3146 -75.49342 -0.0055 1 5000. 1316. 3500 3190. -75.87032 0.3698 -75.50051 0.0015 1 5000. 1315. 3600 3240. -75.85210 0.3500 -75.50205 0.0031 1 5000. 1315. 3700 3290. -75.85829 0.3610 -75.49729 -0.0017 1 5000. 1314. 3800 3340. -75.81978 0.3149 -75.50489 0.0059 1 5000. 1315. 3900 3390. -75.89121 0.3992 -75.49199 -0.0070 1 5000. 1315. 4000 3440. -75.87258 0.3851 -75.48751 -0.0115 1 5000. 1316. 4100 3490. -75.86655 0.3853 -75.48125 -0.0177 1 5000. 1317. 4200 3540. -75.84458 0.3329 -75.51171 0.0127 1 5000. 1316. 4300 3590. -75.85377 0.3705 -75.48323 -0.0157 1 5000. 1314. 4400 3640. -75.89834 0.3835 -75.51481 0.0158 1 5000. 1314. 4500 3690. -75.83773 0.3353 -75.50244 0.0035 1 5000. 1314. 4600 3740. -75.82172 0.3275 -75.49425 -0.0047 1 5000. 1314. 4700 3790. -75.84962 0.3474 -75.50223 0.0033 1 5000. 1315. 4800 3840. -75.86268 0.3598 -75.50289 0.0039 1 5000. 1315. 4900 3890. -75.85206 0.3541 -75.49792 -0.0011 1 5000. 1316. 5000 3940. -75.84585 0.3470 -75.49889 -0.0001 1 5000. 1316. 5100 3990. -75.85778 0.3575 -75.50031 0.0013 1 5000. 1316. 5200 4040. -75.83229 0.3272 -75.50510 0.0061 1 5000. 1315. 5300 4090. -75.84922 0.3520 -75.49724 -0.0018 1 5000. 1316. 5400 4140. -75.88434 0.3858 -75.49858 -0.0004 1 5000. 1315. 5500 4190. -75.85328 0.3484 -75.50489 0.0059 1 5000. 1316. 5600 4240. -75.91136 0.4146 -75.49676 -0.0022 1 5000. 1316. 5700 4290. -75.86907 0.3765 -75.49258 -0.0064 1 5000. 1317. 5700 4290. -75.86620 0.3703 -75.49589 -0.0064 1 5000. 1317. E X I T M D because of tmax has been reached fragment assigment list:111111111111111111111111111111111111111111111111111111111 computing average fragment structures ... Summed charges per fragment 1 1.0000000000000000 mass formula q pop spin |q IPB| diss time (ps) M=435.56 H33C17N3P2Cl1Ni1 3 1 2 1 1.000 0.000 1.000 0.000 -------------------------------------------------- -- NOTHING HAPPENED - Next collision simulation -- -------------------------------------------------- ================================================================================ trajectory 3 collision 2 /19 -------------------------------------------------------------------------------- total charge : 1 statistical charge : 1.00000 ================================================================================ ----- Ion properties ------------------------- Number of atoms : 57 Mass collision Ion : 435.558473 Da Mass Collsion Gas : 14.007000 Da ----- Collision Energetics ----------------- Kinetic Energy (LAB) : 121.743625 eV Kinetic Energy (COM) : 3.793136 eV Velocity now : 7344.217614 m/s ----- Collision calculations ---------------- Radius Ion : 0.61E-09 m Radius Gas Atom : 0.19E-09 m Cross-section : 0.20E-17 m² --------------- Mean free path : 0.015590 m Calculated collisions : 16.036419 =============== Number of collisions varied : 19 --------------- ============================ Starting Collision Dynamics: ============================ initializing GFN2-xTB ... initialization successful! energy = -81.63187 charge = 1 mult = 1 etemp = 5000.0 initializing S=0 state using HS-UHF. Est. no. steps (collision): 800 Distance (A): 58.753746 step time [fs] Epot Ekin Etot eTemp Avg. Temp. 100 4340. -2221.3686 131.6799 50.0461 5000. 1452.293 200 4390. -2220.8738 131.5653 49.9496 5000. 1379.912 300 4440. -2221.6842 131.8384 50.1930 5000. 1374.277 400 4490. -2221.7558 132.5231 50.8751 5000. 1369.791 500 4540. -2220.3832 130.9045 49.3069 5000. 1368.921 600 4590. -2221.6238 132.1230 50.4798 5000. 1362.238 700 4640. -2221.5820 131.9343 50.2926 5000. 1353.748 800 4690. -2221.1339 131.4645 49.8393 5000. 1355.724 900 4740. -2221.9125 131.9060 50.2522 5000. 1389.515 COLLISION after 910 steps STOP after 1760 steps 1000 4790. -2219.9623 130.4348 48.8527 5000. 1930.388 1100 4840. -2219.7460 130.2720 48.6978 5000. 1849.450 1200 4890. -2218.7237 129.2832 47.7466 5000. 1776.190 1300 4940. -2217.0337 127.3783 45.9038 5000. 1753.662 1400 4990. -2216.2480 126.9421 45.4965 5000. 1692.564 1500 5040. -2216.9468 127.1330 45.6618 5000. 1672.482 1600 5090. -2216.2177 126.4535 45.0090 5000. 1665.126 1700 5140. -2218.8278 129.1809 47.6405 5000. 1655.775 The collision MD finished in 1760 steps ################################################## Energetics after collision: Internal Energy : 4.553821 eV Internal Temp : 16818.529172 eV Kinetic Energy (COM) : 3.504237 eV ################################################## E X I T - the CID module is finished fragment assigment list:111111111111111111111111111111111111111111111111111111111 computing average fragment structures ... Summed charges per fragment 1 1.0000000000000000 mass formula q pop spin |q IPB| diss time (ps) M=435.56 H33C17N3P2Cl1Ni1 3 2 1 1 0.981 0.827 1.000 0.000 ================================================================================ - Entering Mean-Free-Path simulation - -------------------------------------------------------------------------------- Run # 3 collision 2 /19 MFP traj. 1 total charge : 1 statistical charge : 1.0000 ================================================================================ initializing GFN2-xTB ... initialization successful! energy = -75.72365 charge = 1 mult = 1 etemp = 5000.0 initializing S=0 state using HS-UHF. E N T E R I N G M D M O D U L E Eimp (eV) = 0.0 tauIC (fs) = 0. nstep = 5700 avcycle = 50 more = 250 step time [fs] Epot Ekin Etot error #F eTemp frag. T 100 5220. -75.74935 0.4499 -75.29944 -0.0110 1 5000. 1621. 200 5270. -75.69806 0.3887 -75.30932 -0.0008 1 5000. 1581. 300 5320. -75.77000 0.4526 -75.31739 0.0070 1 5000. 1600. 400 5370. -75.79729 0.4649 -75.33241 0.0220 1 5000. 1631. 500 5420. -75.75202 0.4300 -75.32202 0.0118 1 5000. 1650. 600 5470. -75.81717 0.5068 -75.31038 0.0000 1 5000. 1654. 700 5520. -75.72452 0.4217 -75.30279 -0.0074 1 5000. 1637. 800 5570. -75.68070 0.3812 -75.29951 -0.0106 1 5000. 1617. 900 5620. -75.78484 0.4836 -75.30126 -0.0090 1 5000. 1604. 1000 5670. -75.73787 0.4287 -75.30913 -0.0011 1 5000. 1600. 1100 5720. -75.72259 0.4080 -75.31458 0.0044 1 5000. 1590. 1200 5770. -75.71662 0.4047 -75.31187 0.0016 1 5000. 1588. 1300 5820. -75.81673 0.4927 -75.32405 0.0137 1 5000. 1589. 1400 5870. -75.69305 0.3914 -75.30160 -0.0086 1 5000. 1580. 1500 5920. -75.72374 0.4116 -75.31219 0.0019 1 5000. 1573. 1600 5970. -75.70262 0.3855 -75.31716 0.0069 1 5000. 1567. 1700 6020. -75.74267 0.4320 -75.31064 0.0004 1 5000. 1563. 1800 6070. -75.79917 0.4760 -75.32321 0.0129 1 5000. 1565. 1900 6120. -75.77256 0.4712 -75.30136 -0.0089 1 5000. 1572. 2000 6170. -75.76905 0.4691 -75.29995 -0.0103 1 5000. 1581. 2100 6220. -75.80537 0.4833 -75.32211 0.0118 1 5000. 1586. 2200 6270. -75.75162 0.4480 -75.30358 -0.0067 1 5000. 1590. 2300 6320. -75.80729 0.4788 -75.32854 0.0183 1 5000. 1595. 2400 6370. -75.77507 0.4600 -75.31509 0.0048 1 5000. 1602. 2500 6420. -75.75225 0.4468 -75.30550 -0.0048 1 5000. 1608. 2600 6470. -75.75692 0.4586 -75.29829 -0.0120 1 5000. 1614. 2700 6520. -75.76687 0.4516 -75.31523 0.0050 1 5000. 1615. 2800 6570. -75.80558 0.5050 -75.30061 -0.0097 1 5000. 1620. 2900 6620. -75.75297 0.4423 -75.31067 0.0004 1 5000. 1624. 3000 6670. -75.74334 0.4407 -75.30268 -0.0076 1 5000. 1626. 3100 6720. -75.75444 0.4608 -75.29366 -0.0166 1 5000. 1628. 3200 6770. -75.75998 0.4353 -75.32466 0.0144 1 5000. 1629. 3300 6820. -75.78876 0.4720 -75.31676 0.0065 1 5000. 1632. 3400 6870. -75.80683 0.4941 -75.31272 0.0024 1 5000. 1633. 3500 6920. -75.69989 0.3928 -75.30714 -0.0031 2 5000. 17956. 10882. 3543 6942. -75.78136 0.4683 -75.31307 0.0058 2 5000. 18297. 10964. 3600 6970. -75.71564 0.4186 -75.29708 -0.0132 2 5000. 18032. 10963. 3700 7020. -75.72186 0.4038 -75.31803 0.0078 2 5000. 18015. 10970. 3800 7070. -75.71938 0.4096 -75.30981 -0.0004 2 5000. 18087. 10677. 3900 7120. -75.70363 0.4191 -75.28452 -0.0257 2 5000. 18087. 10584. 4000 7170. -75.73829 0.4464 -75.29186 -0.0184 2 5000. 18165. 10890. 4100 7220. -75.70711 0.4165 -75.29060 -0.0197 2 5000. 18054. 10769. 4200 7270. -75.74452 0.4369 -75.30760 -0.0027 2 5000. 18033. 11468. 4300 7320. -75.78988 0.4803 -75.30962 -0.0006 2 5000. 18233. 11492. 4400 7370. -75.70706 0.3980 -75.30907 -0.0012 2 5000. 17940. 11064. 4500 7420. -75.80021 0.5009 -75.29934 -0.0109 2 5000. 18357. 11249. 4600 7470. -75.77621 0.4677 -75.30849 -0.0018 2 5000. 18255. 11107. 4700 7520. -75.74501 0.4340 -75.31097 0.0007 2 5000. 18119. 11043. 4800 7570. -75.72129 0.4095 -75.31181 0.0016 2 5000. 18042. 10892. 4900 7620. -75.75433 0.4334 -75.32089 0.0106 2 5000. 18078. 11318. 5000 7670. -75.75439 0.4563 -75.29809 -0.0122 2 5000. 18182. 11083. 5100 7720. -75.75311 0.4300 -75.32316 0.0129 2 5000. 17943. 11900. 5200 7770. -75.75450 0.4346 -75.31994 0.0097 2 5000. 18085. 11345. 5300 7820. -75.73604 0.4290 -75.30708 -0.0032 2 5000. 18207. 10478. 5400 7870. -75.75112 0.4527 -75.29838 -0.0119 2 5000. 18101. 11389. 5500 7920. -75.69910 0.3947 -75.30440 -0.0059 2 5000. 17816. 11542. 5600 7970. -75.74951 0.4626 -75.28686 -0.0234 2 5000. 18077. 11633. 5612 7976. -75.69063 0.3882 -75.30242 -0.0148 2 5000. 17871. 11141. 5700 8020. -75.76119 0.4486 -75.31263 0.0024 3 5000. 19971. 11158. 11496. 5722 8032. -75.76494 0.4418 -75.32319 0.0120 3 5000. 20084. 10968. 11222. 5800 8070. -75.73666 0.4182 -75.31847 0.0082 3 5000. 20158. 9895. 11476. 5900 8120. -75.67142 0.3557 -75.31569 0.0054 3 5000. 19857. 10005. 11108. 6000 8170. -75.73612 0.4299 -75.30617 -0.0041 3 5000. 20097. 10192. 11545. 6100 8220. -75.66103 0.3604 -75.30061 -0.0096 3 5000. 20057. 9454. 10861. 6200 8270. -75.70816 0.3970 -75.31114 0.0009 3 5000. 20015. 9932. 11430. 6300 8320. -75.70506 0.3937 -75.31138 0.0011 3 5000. 20088. 9382. 11661. 6400 8370. -75.76702 0.4572 -75.30979 -0.0005 3 5000. 20357. 9783. 11599. 6500 8420. -75.73293 0.4310 -75.30190 -0.0084 3 5000. 20334. 9563. 11248. 6600 8470. -75.67666 0.3652 -75.31150 0.0013 3 5000. 20065. 9159. 11357. 6700 8520. -75.72633 0.4038 -75.32256 0.0123 3 5000. 20365. 8777. 11563. 6800 8570. -75.71959 0.4233 -75.29633 -0.0139 3 5000. 20208. 9806. 11241. 6900 8620. -75.73069 0.4384 -75.29225 -0.0180 3 5000. 20295. 9243. 11774. 7000 8670. -75.73237 0.4114 -75.32098 0.0107 3 5000. 20431. 9138. 11107. 7100 8720. -75.69517 0.4044 -75.29073 -0.0195 3 5000. 20225. 9154. 11360. 7200 8770. -75.70701 0.4026 -75.30442 -0.0058 3 5000. 20179. 9173. 11633. 7300 8820. -75.68081 0.3687 -75.31208 0.0018 3 5000. 20191. 8732. 11400. 7400 8870. -75.67650 0.3661 -75.31037 0.0001 3 5000. 20265. 8675. 11100. 7500 8920. -75.68914 0.3693 -75.31983 0.0096 3 5000. 20342. 8480. 11176. 7600 8970. -75.71122 0.4134 -75.29780 -0.0124 3 5000. 20191. 9161. 11768. 7700 9020. -75.77065 0.4587 -75.31192 0.0017 3 5000. 20324. 9929. 11627. 7800 9070. -75.67202 0.3642 -75.30784 -0.0024 3 5000. 20137. 8614. 11573. 7900 9120. -75.76054 0.4377 -75.32282 0.0126 3 5000. 20499. 9040. 11525. 8000 9170. -75.73811 0.4307 -75.30742 -0.0028 3 5000. 20402. 9523. 11098. 8100 9220. -75.71578 0.4163 -75.29952 -0.0107 3 5000. 20114. 9959. 11339. 8200 9270. -75.78044 0.4558 -75.32463 0.0144 3 5000. 20406. 9454. 11863. 8300 9320. -75.75950 0.4572 -75.30226 -0.0080 3 5000. 20430. 9420. 11584. 8400 9370. -75.73320 0.4214 -75.31177 0.0015 3 5000. 20391. 9119. 11379. 8500 9420. -75.70899 0.4183 -75.29068 -0.0196 3 5000. 20311. 9430. 11054. 8600 9470. -75.71777 0.4163 -75.30145 -0.0088 3 5000. 20225. 9505. 11414. 8700 9520. -75.68585 0.3832 -75.30262 -0.0076 3 5000. 20106. 9146. 11492. 8800 9570. -75.71390 0.4006 -75.31330 0.0031 3 5000. 20185. 9590. 11248. free(): invalid pointer Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x15160434208f in ??? at /build/glibc-wuryBv/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0 #1 0x15160434200b in __GI_raise at ../sysdeps/unix/sysv/linux/raise.c:51 #2 0x151604321858 in __GI_abort at /build/glibc-wuryBv/glibc-2.31/stdlib/abort.c:79 #3 0x15160438c26d in __libc_message at ../sysdeps/posix/libc_fatal.c:155 #4 0x1516043942fb in malloc_printerr at /build/glibc-wuryBv/glibc-2.31/malloc/malloc.c:5347 #5 0x151604395b2b in _int_free at /build/glibc-wuryBv/glibc-2.31/malloc/malloc.c:4173 #6 0x55770d40305e in ??? #7 0x55770d3ce536 in ??? #8 0x55770d3c8060 in ??? #9 0x151604323082 in __libc_start_main at ../csu/libc-start.c:308 #10 0x55770d3c8090 in ???