Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization pyrifenox_E CONF14 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873781/Gau-20552.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873781/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF14/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_E CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7269 1.7278 1.3628 1.4162 1.2719 1.3277 1.3284 1.5052 1.5031 1.0889 1.0942 1.482 1.392 1.3923 1.3896 1.389 1.3869 1.3833 1.0823 1.3845 1.0832 1.0852 1.3839 1.081 1.3852 1.0807 1.3856 1.0811 1.0835 1.0881 1.0919 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.1428 113.7149 117.5343 110.2588 111.0273 108.6932 110.4037 109.8211 106.5501 127.401 116.2193 116.3794 123.0652 119.0906 117.7632 121.1742 121.4079 117.3891 120.6564 117.677 121.6443 121.8521 119.3422 118.8044 119.1077 120.4773 120.4147 124.1767 116.1848 119.6379 118.7335 120.4566 120.8088 118.66 120.3146 121.0254 119.0483 119.61 121.3407 118.5238 121.2015 120.2745 123.2677 116.5725 120.1598 106.0914 111.8498 111.8452 108.8857 108.8802 109.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 174.9404 179.5372 60.9415 -61.8763 -0.218 179.5786 -0.1724 -179.8974 0.1646 -179.8471 -131.6261 48.5775 -8.9413 171.2623 107.9459 -71.8505 71.8586 -106.1395 -51.1912 130.8107 -168.3935 13.6085 66.4714 -116.8776 -113.7089 62.9421 -0.7604 177.4792 -177.4531 0.7865 -177.7675 2.6451 -0.9391 179.4735 -178.3612 1.8539 -0.2855 179.9296 178.308 -1.9759 0.2371 179.9532 178.0741 -1.5451 -0.216 -179.8351 0.5127 -179.4896 -179.8978 0.0999 0.2833 -179.872 -179.9317 -0.0871 -179.8759 -0.2389 -0.2582 179.3788 179.7295 0.0945 -0.2681 -179.9031 -0.2263 179.7858 179.9275 -0.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 506 A 814 525 1640.0945131045 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.03D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.10D-07 NBFU= 504 Berny optimization. local minimum Step number 35 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00454 0.00744 0.00885 0.01506 0.01577 0.01827 0.01950 0.02180 0.02221 0.02251 0.02268 0.02277 0.02286 0.02290 0.02316 0.02333 0.02366 0.02393 0.02478 0.02679 0.02865 0.03442 0.04341 0.05877 0.06674 0.09401 0.10219 0.10775 0.12859 0.14609 0.15734 0.15919 0.15965 0.15988 0.15996 0.16001 0.16013 0.16049 0.16376 0.18944 0.21450 0.22062 0.22253 0.22623 0.23513 0.23685 0.24160 0.24780 0.24918 0.25048 0.25443 0.27259 0.27885 0.28624 0.31827 0.32444 0.32907 0.34387 0.34570 0.34727 0.34932 0.35093 0.35227 0.35516 0.35623 0.35708 0.35737 0.35890 0.35936 0.35982 0.38467 0.42560 0.43668 0.44357 0.44697 0.45708 0.46281 0.47374 0.47870 0.47920 0.48981 0.50039 0.51047 0.57669 0.58985 0.85812 -1.68492929e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32755 3.32931 2.65430 2.71175 2.41656 2.53251 2.53483 2.86107 2.86179 2.05651 2.06533 2.81946 2.64323 2.64402 2.63716 2.63874 2.63182 2.62595 2.04800 2.62788 2.04937 2.05173 2.62446 2.04355 2.62811 2.04443 2.63068 2.04725 2.05032 2.06016 2.06605 2.06586 1.91177 1.97384 2.04600 1.91067 1.92598 1.88343 1.93068 1.91697 1.89546 2.21509 2.02409 2.04370 2.14513 2.08024 2.05637 2.11977 2.10834 2.05339 2.10656 2.04973 2.12668 2.12404 2.07464 2.08450 2.07772 2.09592 2.10951 2.16570 2.03123 2.08625 2.06390 2.10652 2.11274 2.06808 2.10684 2.10826 2.07312 2.08297 2.12708 2.07170 2.11508 2.09639 2.15181 2.03222 2.09915 1.83758 1.93444 1.93310 1.91720 1.91760 1.92231 -3.11719 -3.13263 1.07842 -1.06071 0.00358 -3.11042 -0.00040 3.13855 0.00782 -3.13704 -1.85820 1.25553 0.27067 -2.89879 2.33922 -0.83024 1.52229 -1.55547 -0.60376 2.60167 -2.69589 0.50954 1.32018 -1.88063 -1.79663 1.28574 -0.01585 3.10260 -3.09899 0.01946 -3.10837 0.03546 -0.02299 3.12084 -3.08069 0.05244 -0.00099 3.13213 3.07724 -0.06164 -0.00288 3.14142 3.11333 -0.02069 -0.00584 -3.13985 0.01279 -3.13232 -3.13106 0.00702 0.00774 -3.13932 -3.12532 0.01081 -3.14102 -0.00509 -0.00704 3.12890 3.13760 0.00170 -0.00048 -3.13638 -0.01161 3.13337 3.13539 -0.00282 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00011 0.00030 0.00030 0.00031 0.00002 0.00006 -0.00002 0.00001 0.00006 0.00005 0.00009 0.00005 0.00008 0.00004 0.00008 0.00003 -0.00009 -0.00005 -0.00007 -0.00003 -0.00010 -0.00007 0.00001 0.00004 0.00005 0.00007 -0.00001 -0.00000 -0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00003 0.00011 0.00013 0.00008 0.00010 -0.00009 -0.00011 -0.00005 -0.00008 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00005 -0.00005 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00008 0.00010 0.00010 0.00010 -0.00002 -0.00008 0.00003 -0.00000 -0.00005 -0.00004 -0.00004 0.00002 -0.00003 0.00004 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00007 -0.00007 -0.00012 -0.00013 0.00005 0.00004 0.00006 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00006 0.00002 0.00006 0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 0.00005 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00003 0.00041 0.00040 0.00041 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00005 0.00007 0.00005 0.00007 0.00005 0.00008 -0.00010 -0.00007 -0.00009 -0.00006 -0.00013 -0.00009 -0.00006 -0.00003 -0.00008 -0.00005 0.00005 0.00003 0.00003 0.00001 -0.00004 -0.00003 -0.00001 -0.00000 0.00005 0.00007 0.00002 0.00003 -0.00007 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00002 3.32755 3.32931 2.65426 2.71175 2.41655 2.53251 2.53484 2.86110 2.86178 2.05651 2.06533 2.81944 2.64323 2.64402 2.63716 2.63874 2.63180 2.62596 2.04800 2.62788 2.04936 2.05172 2.62447 2.04356 2.62810 2.04443 2.63067 2.04724 2.05032 2.06015 2.06605 2.06585 1.91177 1.97384 2.04599 1.91064 1.92598 1.88342 1.93070 1.91698 1.89547 2.21507 2.02411 2.04369 2.14513 2.08023 2.05637 2.11976 2.10835 2.05338 2.10654 2.04975 2.12668 2.12404 2.07465 2.08449 2.07772 2.09593 2.10951 2.16571 2.03123 2.08625 2.06391 2.10653 2.11273 2.06808 2.10684 2.10826 2.07311 2.08297 2.12709 2.07170 2.11508 2.09639 2.15181 2.03220 2.09916 1.83757 1.93443 1.93309 1.91721 1.91761 1.92230 -3.11716 -3.13222 1.07882 -1.06030 0.00359 -3.11044 -0.00039 3.13856 0.00783 -3.13703 -1.85815 1.25560 0.27072 -2.89871 2.33927 -0.83016 1.52219 -1.55553 -0.60385 2.60161 -2.69601 0.50945 1.32013 -1.88066 -1.79671 1.28569 -0.01580 3.10263 -3.09897 0.01947 -3.10841 0.03543 -0.02301 3.12084 -3.08063 0.05251 -0.00098 3.13216 3.07717 -0.06170 -0.00292 3.14140 3.11332 -0.02070 -0.00584 -3.13985 0.01279 -3.13231 -3.13106 0.00703 0.00775 -3.13932 -3.12532 0.01080 -3.14103 -0.00510 -0.00704 3.12888 3.13760 0.00171 -0.00048 -3.13638 -0.01164 3.13334 3.13537 -0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000711 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.936384e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7609 1.7618 1.4046 1.435 1.2788 1.3401 1.3414 1.514 1.5144 1.0883 1.0929 1.492 1.3987 1.3992 1.3955 1.3964 1.3927 1.3896 1.0838 1.3906 1.0845 1.0857 1.3888 1.0814 1.3907 1.0819 1.3921 1.0834 1.085 1.0902 1.0933 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5364 113.0926 117.2271 109.4733 110.3506 107.9125 110.6197 109.8341 108.602 126.9152 115.9719 117.0953 122.9069 119.1888 117.8211 121.4539 120.7991 117.6504 120.6967 117.4409 121.8498 121.6987 118.8683 119.4329 119.0448 120.0874 120.866 124.0856 116.3809 119.5333 118.253 120.6945 121.0511 118.4924 120.7128 120.7945 118.7811 119.3452 121.873 118.6997 121.1852 120.1144 123.2897 116.4374 120.2726 105.2853 110.8354 110.7582 109.8472 109.8706 110.14 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -178.6016 -179.4864 61.7891 -60.7742 0.2054 -178.2139 -0.0232 179.8259 0.4478 -179.7392 -106.467 71.9367 15.5081 -166.0882 134.0273 -47.569 87.2208 -89.1216 -34.5928 149.0648 -154.4629 29.1946 75.6409 -107.7519 -102.9395 73.6677 -0.9082 177.7657 -177.5591 1.1148 -178.0967 2.0315 -1.3173 178.811 -176.5103 3.0047 -0.057 179.458 176.3126 -3.5319 -0.1651 179.9903 178.3806 -1.1852 -0.3345 -179.9004 0.7326 -179.4688 -179.3964 0.4022 0.4435 -179.8698 -179.0675 0.6192 -179.9673 -0.2916 -0.4031 179.2726 179.7712 0.0972 -0.0273 -179.7013 -0.6652 179.5286 179.6446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0345886385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344949 0.000000 4.214997 8.016815 0.000000 3.211845 6.689105 1.362820 0.000000 5.248731 6.234201 6.328254 5.788263 0.000000 4.097191 6.750303 2.734793 2.491841 3.766258 0.000000 3.090752 5.990992 2.206664 1.271923 4.587705 1.505236 0.000000 2.714984 4.510428 3.573085 2.340904 4.377794 2.538599 1.482027 0.000000 3.942338 6.472879 3.944944 3.568264 2.400831 1.503101 2.468176 2.911827 0.000000 1.726901 3.972904 4.346199 3.075595 4.650315 3.593611 2.526871 1.391980 3.549305 0.000000 3.989264 3.974952 4.526123 3.382431 4.499888 3.130854 2.478179 1.392306 3.512039 2.383630 0.000000 3.584928 6.988254 4.240211 3.968594 2.777416 2.520470 3.144783 3.603624 1.389614 3.790940 4.510365 0.000000 4.772467 6.082044 5.184973 4.676203 1.327655 2.522859 3.447125 3.427342 1.389035 4.032291 3.546330 2.374104 0.000000 2.670320 2.687485 5.692737 4.383129 5.040225 4.760083 3.800134 2.426272 4.536545 1.386902 2.768696 4.803365 4.663569 0.000000 4.497269 2.696143 5.830158 4.603775 4.902494 4.415500 3.765751 2.425877 4.507315 2.771380 1.383314 5.396634 4.246441 2.414216 0.000000 3.958327 1.727780 6.303636 4.989921 5.148884 5.076108 4.263362 2.782661 4.928466 2.384170 2.381280 5.505444 4.744213 1.383949 1.385231 0.000000 4.190441 7.118672 5.607277 5.257559 2.388225 3.781512 4.385139 4.530933 2.391621 4.444543 5.310085 1.384546 2.702239 5.166671 5.938007 5.860073 0.000000 4.973243 6.737125 6.480450 6.005204 1.328373 4.224252 4.939772 4.820559 2.722174 4.806476 5.262404 2.380942 2.271082 5.254198 5.681640 5.666452 1.385561 0.000000 4.779563 8.849653 1.416245 2.278667 7.660862 4.144719 3.433373 4.615587 5.289127 5.175995 5.607956 5.406341 6.559468 6.479416 6.830535 7.188732 6.727991 7.711903 0.000000 4.619653 7.800288 2.346623 2.673165 4.448036 1.088862 2.151171 3.462418 2.141523 4.434900 4.152195 2.775753 3.289780 5.692310 5.470453 6.108806 4.101293 4.741567 3.707863 0.000000 4.953990 6.774464 3.348167 3.106336 3.941174 1.094152 2.125702 2.881301 2.138180 4.135451 2.972926 3.405381 2.615796 5.138178 4.245270 5.164206 4.525950 4.690624 4.740370 1.749722 0.000000 4.854545 4.823751 4.481386 3.555088 4.732895 2.998470 2.666969 2.141633 3.648879 3.367715 1.082265 4.847178 3.628804 3.850928 2.127801 3.358993 5.743842 5.648709 5.622325 3.943041 2.484738 0.000000 3.363073 7.545413 3.686790 3.611642 3.860560 2.740062 3.122843 3.845649 2.151996 3.967950 4.960025 1.083155 3.367660 5.134623 5.943835 6.000168 2.146772 3.370529 4.686379 2.683783 3.778857 5.305818 0.000000 5.400552 5.967045 5.431962 4.894521 2.052269 2.730459 3.641372 3.534942 2.144265 4.371876 3.247240 3.364294 1.085183 4.895830 3.912048 4.682853 3.787059 3.238704 6.831358 3.568024 2.372433 3.075968 4.277168 0.000000 2.801606 2.836875 6.420151 5.139037 5.611773 5.639361 4.672278 3.403538 5.282295 2.147547 3.849669 5.313137 5.424401 1.081004 3.394718 2.148573 5.493644 5.624751 7.090034 6.514706 6.114405 4.931895 5.581252 5.771734 0.000000 5.577931 2.854671 6.632189 5.467556 5.396503 5.116760 4.620496 3.401516 5.239848 3.852098 2.142600 6.246028 4.781262 3.395728 1.080734 2.151762 6.742032 6.325693 7.648881 6.166973 4.742727 2.450320 6.862802 4.236877 4.290953 0.000000 4.450379 7.757020 6.152370 5.870487 3.354212 4.669544 5.153653 5.324155 3.382575 5.042072 6.220279 2.153240 3.782501 5.732102 6.805246 6.572960 1.081054 2.144466 7.132725 4.859833 5.500127 6.722456 2.492955 4.866885 5.885735 7.655753 0.000000 5.712093 7.123197 7.532471 7.037994 2.055805 5.307022 5.985474 5.762645 3.805416 5.605213 6.149761 3.369070 3.239795 5.873477 6.404296 6.263674 2.145313 1.083532 8.734338 5.810502 5.744257 6.579523 4.276427 4.102417 6.103329 6.994334 2.474951 0.000000 5.687880 9.855520 2.010990 3.192026 8.164814 4.618574 4.209351 5.517074 5.767543 6.142514 6.470107 5.840994 7.062836 7.476772 7.748248 8.172121 7.162787 8.187781 1.088140 3.951023 5.172555 6.377260 5.064354 7.340553 8.096295 8.533600 7.526207 9.207965 0.000000 5.220582 8.803348 2.085447 2.580207 8.267968 4.680113 3.792613 4.796910 5.935021 5.405366 5.626389 6.210839 7.110438 6.606076 6.786852 7.198751 7.540388 8.433753 1.091910 4.387545 5.105255 5.589817 5.585014 7.253086 7.246523 7.532035 8.008733 9.469433 1.773551 0.000000 4.308099 8.805891 2.085404 2.587337 7.812131 4.594994 3.749312 4.768404 5.515666 5.033844 5.921883 5.390202 6.827573 6.310937 7.045481 7.194531 6.615471 7.701328 1.091926 4.231558 5.349866 6.123201 4.560559 7.231955 6.771881 7.951557 6.880146 8.667971 1.773502 1.779812 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3686247 0.2510493 0.1916556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.406134 0.000000 4.333075 8.100538 0.000000 3.374653 6.732304 1.404594 0.000000 4.055248 6.767908 5.924620 5.486703 0.000000 3.971432 6.827343 2.740277 2.500659 3.787957 0.000000 3.119266 6.041045 2.239904 1.278787 4.469921 1.514012 0.000000 2.751685 4.550231 3.619200 2.352111 4.443646 2.564371 1.491992 0.000000 3.560790 6.961809 3.632822 3.417382 2.417298 1.514395 2.472715 3.147729 0.000000 1.760863 4.008320 4.425443 3.152445 4.243751 3.543567 2.539690 1.398736 3.588160 0.000000 4.034106 4.013744 4.546204 3.338679 5.190126 3.253446 2.493955 1.399157 4.053155 2.396009 0.000000 3.762685 8.019589 3.704859 3.842986 2.797902 2.538984 3.292060 4.160436 1.395523 4.373748 5.259394 0.000000 3.713894 6.300265 4.901186 4.421387 1.340147 2.531550 3.301350 3.376982 1.396364 3.534644 4.062775 2.388716 0.000000 2.701943 2.718230 5.771110 4.445462 4.858327 4.742178 3.820783 2.439669 4.724626 1.392699 2.787288 5.579357 4.335761 0.000000 4.542768 2.727562 5.861209 4.576564 5.715320 4.523921 3.786138 2.435535 5.090314 2.782806 1.389590 6.305651 4.782003 2.429548 0.000000 3.993671 1.761792 6.354259 5.001087 5.549704 5.117564 4.279354 2.788447 5.349796 2.387373 2.389338 6.419083 4.880594 1.388806 1.390737 0.000000 4.089235 8.406628 4.993593 5.048284 2.405628 3.803537 4.478348 5.080758 2.401169 4.971337 6.194759 1.390613 2.718756 6.002234 7.061767 6.956859 0.000000 4.199246 7.801091 5.933927 5.718781 1.341373 4.248642 4.919455 5.155019 2.736654 4.876091 6.119077 2.393951 2.289143 5.644124 6.761477 6.532575 1.392093 0.000000 5.076899 8.933017 1.434995 2.319513 7.211518 4.171025 3.476567 4.669432 5.000049 5.332147 5.570033 4.888228 6.260085 6.619122 6.810114 7.241860 6.072600 7.105531 0.000000 4.729364 7.852827 2.342925 2.674787 4.535695 1.088257 2.150002 3.471546 2.153708 4.487312 4.123394 2.711701 3.376035 5.745073 5.458750 6.126486 4.076627 4.781009 3.730656 0.000000 4.636698 6.538835 3.606822 3.234186 3.995744 1.092926 2.122399 2.716848 2.147332 3.837696 2.919251 3.393058 2.665277 4.823103 4.117423 4.912219 4.530082 4.724434 5.005134 1.771327 0.000000 4.893759 4.868709 4.467247 3.464859 5.686428 3.180286 2.673778 2.143906 4.274540 3.377915 1.083753 5.517515 4.442429 3.871002 2.141393 3.373045 6.587774 6.611548 5.502769 3.864991 2.634892 0.000000 4.171972 8.693678 3.099972 3.602076 3.882344 2.752827 3.384833 4.528740 2.154296 4.867729 5.664276 1.084478 3.380130 6.177453 6.829195 7.024976 2.158076 3.386948 4.141482 2.536744 3.739795 5.819157 0.000000 4.099000 5.606872 5.294881 4.639010 2.065876 2.731150 3.396071 3.146033 2.150178 3.436471 3.468457 3.377584 1.085726 4.009184 4.037583 4.262808 3.804239 3.259513 6.674504 3.690959 2.450838 3.818646 4.286520 0.000000 2.828006 2.862295 6.511991 5.225552 5.138313 5.590680 4.693395 3.418123 5.360625 2.155602 3.868651 6.049723 4.878449 1.081403 3.410112 2.155815 6.262670 5.811924 7.279969 6.585278 5.755273 4.952334 6.682487 4.664233 0.000000 5.624473 2.872741 6.656010 5.424506 6.521387 5.266119 4.646955 3.415368 5.929793 3.864666 2.153373 7.208769 5.574437 3.408541 1.081864 2.155264 7.988995 7.642972 7.587443 6.144234 4.691246 2.474743 7.729731 4.713945 4.302693 0.000000 4.700445 9.332173 5.464918 5.687467 3.372820 4.694464 5.301500 5.989836 3.394264 5.814992 7.170967 2.160472 3.801322 6.858989 8.055235 7.896934 1.083355 2.150565 6.373897 4.810057 5.496531 7.565099 2.507975 4.886440 7.032057 9.007987 0.000000 4.869239 8.340871 6.941927 6.724413 2.066977 5.332609 5.958018 6.101539 3.821349 5.668502 7.053853 3.383400 3.258998 6.292431 7.581330 7.220984 2.153588 1.084985 8.055912 5.854326 5.781762 7.601977 4.295331 4.125889 6.302935 8.455224 2.482601 0.000000 5.905765 9.938656 2.018058 3.232258 7.656182 4.637799 4.249109 5.567547 5.401972 6.264821 6.457201 5.110694 6.746088 7.591122 7.748344 8.223952 6.274033 7.429708 1.090188 3.975097 5.484183 6.302572 4.206138 7.240622 8.247675 8.505162 6.452387 8.359184 0.000000 5.608153 8.875934 2.090594 2.603464 7.910126 4.633601 3.787922 4.821737 5.671037 5.592568 5.506108 5.760701 6.863873 6.776735 6.699368 7.237332 6.994450 7.941247 1.093305 4.242266 5.302776 5.338002 5.092827 7.132106 7.498037 7.374945 7.374561 8.921697 1.786942 0.000000 4.657183 8.855168 2.089571 2.594195 7.250652 4.656543 3.794330 4.807134 5.246646 5.188894 5.857403 4.992715 6.434401 6.438118 6.990808 7.218724 6.016428 7.044963 1.093204 4.383598 5.572974 5.980501 4.283854 6.920625 6.960639 7.849595 6.225669 7.918854 1.787116 1.792615 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175369 0.2249110 0.1777911 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1619.7549072660 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0337597168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1622.8404347719 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0340373853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1623.4218905150 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0341256826 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.6011559874 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0342169052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.1207952427 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0342524196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.5897916838 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0344989764 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1631.3281329369 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0349840217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1628.0699452637 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0345852480 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.1156949792 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0342797931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1629.9117755666 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0352983969 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.2339646890 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0346380694 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.7902885689 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0342410167 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1629.7348868412 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0350977758 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.8964288162 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0342609656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1623.1319548325 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0343016390 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.7956400523 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0347194697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.0697367602 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0342653791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.5793449930 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0343341217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.0153961262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0346989536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.5520021645 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348018724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.5934450691 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0345937578 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1627.1935232172 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0350061353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.5739009121 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0342106313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1645.9294478292 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0367541234 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1623.4241663356 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0344018258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.0129451034 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348069510 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1638.5214655624 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0361217456 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.5837908890 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348282866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1625.0167117151 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0347988781 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.6059579856 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348772301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4405012781 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348551772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4073993482 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348460760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.3961202939 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348471020 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4194239648 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348488383 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.36D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63878665469 -1645.82088949108 -0.182102836394 -1646.03148769974 -0.210598208655 -1646.04483421392 -0.013346514185 -1646.05393455236 -0.009100338433 -1646.05444246392 -0.000507911564 -1646.05447693942 -0.000034475494 -1646.05448114653 -0.000004207119 -1646.05448149938 -0.000000352842 -1646.05448151637 -0.000000016995 -1646.05448152022 -0.000000003848 -1646.05448152055 -0.000000000328 -1646.05448152064 -0.000000000096 -1646.05448152049 0.000000000156 -1646.05448152049 -0.000000000007 -1646.05448152 15 1.641329333708e+03 -7.156720046141e+03 2.229268604251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.38033172e+00 -4.67194202e-01 -3.08118235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005998000 0.004941999 0.013961494 -0.015454477 -0.001133285 0.000711119 0.017350711 0.006895371 -0.006303578 -0.012631803 -0.009465294 0.006924277 -0.008953059 0.004303207 -0.008038825 0.004640676 0.000080469 -0.003957482 -0.006259096 0.004327508 -0.006036520 0.001454018 -0.001583556 -0.001047277 0.002198140 -0.000111084 -0.000918848 -0.004033418 -0.001745768 -0.005120489 0.000903985 -0.001681654 -0.005421022 0.004000217 -0.000164988 0.003832966 0.001666947 -0.007463073 -0.006812756 -0.002926761 0.000649872 0.004440808 -0.001100275 -0.001527690 -0.004562426 0.007708455 0.000764653 -0.000108664 0.001044371 0.001983177 0.003876506 -0.002047464 0.008141772 0.006652511 0.008989388 -0.007576256 0.007317516 0.000576652 -0.000835319 0.001855765 -0.001334275 -0.001018379 -0.000210245 0.001210716 0.000373029 -0.000543574 0.000650293 -0.001059004 0.000336626 0.000194594 -0.001054520 -0.000277664 -0.000109965 0.000162973 0.000393771 -0.001035445 -0.000215039 -0.000515094 0.000217978 0.000913079 0.001288841 -0.000655324 0.001191611 0.000349295 0.001335550 0.001137379 -0.001152720 -0.001792241 -0.000973584 -0.001757406 -0.001807088 0.001742392 0.000843097 0.017350711 0.004839710 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05861556633 -1646.05861602143 -0.000000455101 -1646.05861602328 -0.000000001853 -1646.05861602600 -0.000000002711 -1646.05861602608 -0.000000000087 -1646.05861602625 -0.000000000165 -1646.05861602622 0.000000000023 -1646.05861602622 0.000000000001 -1646.05861603 8 1.640796051298e+03 -7.129147492315e+03 2.215900768791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT200296.300S Mon Nov 22 13:37:15 2021 1.18281785e+00 -1.25468326e+00 -8.31522526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.058616 3.712E-9 3.069E-6 2.0052067,-4.4711593,2.4659527,3.2523194,1.9130877,8.6224065 C01 [X(C14H12Cl2N2O1)] 1.7005257 -0.619003 -0.624312 0.000000407 -0.000000632 -0.000001749 -0.000000889 -0.000001791 -0.000001247 -0.000010969 -0.000004728 -0.000004557 0.000012496 0.000007750 0.000001499 -0.000003582 -0.000001575 -0.000001536 0.000005459 0.000005969 -0.000001949 -0.000006704 -0.000004832 0.000005437 0.000001911 0.000001057 -0.000000146 -0.000001255 -0.000003911 -0.000001408 -0.000005602 -0.000000357 0.000001162 0.000007581 0.000001163 -0.000001300 -0.000000562 0.000001238 0.000002429 0.000000830 0.000000866 -0.000000044 0.000004583 -0.000000683 -0.000000486 -0.000003203 -0.000000708 -0.000000276 0.000002703 -0.000002581 -0.000004962 -0.000001460 -0.000000340 -0.000000257 0.000002161 0.000001730 0.000002725 0.000001387 0.000001221 0.000005615 -0.000000309 -0.000000106 0.000000447 0.000000145 -0.000000204 0.000001067 0.000000564 -0.000000022 -0.000000349 -0.000001118 0.000001093 0.000001555 0.000000004 -0.000000126 -0.000000559 -0.000000728 -0.000001088 -0.000001801 0.000001625 -0.000001088 -0.000001343 -0.000001528 0.000000429 0.000000291 -0.000002833 -0.000000680 -0.000000473 -0.000001038 0.000003171 0.000002664 0.000001136 0.000000298 -0.000000163 -0.000001211 -0.000000533 -0.000000287 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization pyrifenox_E CONF14 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF14/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7609 1.7618 1.4046 1.435 1.2788 1.3401 1.3414 1.514 1.5144 1.0883 1.0929 1.492 1.3987 1.3992 1.3955 1.3964 1.3927 1.3896 1.0838 1.3906 1.0845 1.0857 1.3888 1.0814 1.3907 1.0819 1.3921 1.0834 1.085 1.0902 1.0933 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5364 113.0926 117.2271 109.4733 110.3506 107.9125 110.6197 109.8341 108.602 126.9152 115.9719 117.0953 122.9069 119.1888 117.8211 121.4539 120.7991 117.6504 120.6967 117.4409 121.8498 121.6987 118.8683 119.4329 119.0448 120.0874 120.866 124.0856 116.3809 119.5333 118.253 120.6945 121.0511 118.4924 120.7128 120.7945 118.7811 119.3452 121.873 118.6997 121.1852 120.1144 123.2897 116.4374 120.2726 105.2853 110.8354 110.7582 109.8472 109.8706 110.14 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -178.6016 -179.4864 61.7891 -60.7742 0.2054 -178.2139 -0.0232 179.8259 0.4478 -179.7392 -106.467 71.9367 15.5081 -166.0882 134.0273 -47.569 87.2208 -89.1216 -34.5928 149.0648 -154.4629 29.1946 75.6409 -107.7519 -102.9395 73.6677 -0.9082 177.7657 -177.5591 1.1148 -178.0967 2.0315 -1.3173 178.811 -176.5103 3.0047 -0.057 179.458 176.3126 -3.5319 -0.1651 179.9903 178.3806 -1.1852 -0.3345 -179.9004 0.7326 -179.4688 -179.3964 0.4022 0.4435 -179.8698 -179.0675 0.6192 -179.9673 -0.2916 -0.4031 179.2726 179.7712 0.0972 -0.0273 -179.7013 -0.6652 179.5286 179.6446 -0.1615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00280 0.00456 0.00493 0.00835 0.01310 0.01505 0.01575 0.01699 0.01710 0.01752 0.01900 0.02088 0.02286 0.02435 0.02474 0.02642 0.02744 0.02786 0.02947 0.03020 0.03504 0.03659 0.03826 0.04943 0.05339 0.05739 0.07945 0.08321 0.08360 0.10799 0.11246 0.11846 0.11875 0.12339 0.12470 0.12808 0.12975 0.13305 0.15315 0.15368 0.17342 0.17773 0.17819 0.18145 0.18295 0.18616 0.19009 0.19461 0.19638 0.20570 0.20744 0.22693 0.22794 0.24161 0.25011 0.25413 0.27908 0.28813 0.29729 0.31819 0.32910 0.33173 0.33675 0.33997 0.34116 0.34454 0.35062 0.35254 0.35427 0.35768 0.35871 0.35976 0.36331 0.36436 0.37919 0.41731 0.41910 0.43169 0.43903 0.46369 0.46751 0.47368 0.48947 0.49235 0.50564 0.53602 0.92619 Angle between quadratic step and forces= 67.30 degrees. 1 2 0.00019226 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32755 3.32931 2.65430 2.71175 2.41656 2.53251 2.53483 2.86107 2.86179 2.05651 2.06533 2.81946 2.64323 2.64402 2.63716 2.63874 2.63182 2.62595 2.04800 2.62788 2.04937 2.05173 2.62446 2.04355 2.62811 2.04443 2.63068 2.04725 2.05032 2.06016 2.06605 2.06586 1.91177 1.97384 2.04600 1.91067 1.92598 1.88343 1.93068 1.91697 1.89546 2.21509 2.02409 2.04370 2.14513 2.08024 2.05637 2.11977 2.10834 2.05339 2.10656 2.04973 2.12668 2.12404 2.07464 2.08450 2.07772 2.09592 2.10951 2.16570 2.03123 2.08625 2.06390 2.10652 2.11274 2.06808 2.10684 2.10826 2.07312 2.08297 2.12708 2.07170 2.11508 2.09639 2.15181 2.03222 2.09915 1.83758 1.93444 1.93310 1.91720 1.91760 1.92231 -3.11719 -3.13263 1.07842 -1.06071 0.00358 -3.11042 -0.00040 3.13855 0.00782 -3.13704 -1.85820 1.25553 0.27067 -2.89879 2.33922 -0.83024 1.52229 -1.55547 -0.60376 2.60167 -2.69589 0.50954 1.32018 -1.88063 -1.79663 1.28574 -0.01585 3.10260 -3.09899 0.01946 -3.10837 0.03546 -0.02299 3.12084 -3.08069 0.05244 -0.00099 3.13213 3.07724 -0.06164 -0.00288 3.14142 3.11333 -0.02069 -0.00584 -3.13985 0.01279 -3.13232 -3.13106 0.00702 0.00774 -3.13932 -3.12532 0.01081 -3.14102 -0.00509 -0.00704 3.12890 3.13760 0.00170 -0.00048 -3.13638 -0.01161 3.13337 3.13539 -0.00282 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00007 0.00065 0.00065 0.00065 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00004 0.00005 0.00006 0.00006 0.00006 0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00008 -0.00007 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 0.00004 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00007 0.00065 0.00065 0.00065 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00004 0.00005 0.00006 0.00006 0.00006 0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00008 -0.00007 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 0.00004 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 3.32754 3.32931 2.65424 2.71176 2.41656 2.53251 2.53483 2.86109 2.86178 2.05650 2.06533 2.81944 2.64323 2.64402 2.63716 2.63875 2.63181 2.62596 2.04799 2.62788 2.04937 2.05173 2.62447 2.04355 2.62810 2.04443 2.63067 2.04724 2.05032 2.06015 2.06605 2.06585 1.91178 1.97385 2.04600 1.91065 1.92598 1.88342 1.93070 1.91697 1.89547 2.21507 2.02411 2.04370 2.14514 2.08023 2.05637 2.11977 2.10834 2.05338 2.10654 2.04975 2.12668 2.12404 2.07465 2.08449 2.07773 2.09592 2.10950 2.16571 2.03123 2.08625 2.06391 2.10652 2.11273 2.06808 2.10684 2.10826 2.07311 2.08297 2.12709 2.07170 2.11508 2.09639 2.15181 2.03221 2.09916 1.83757 1.93443 1.93309 1.91721 1.91761 1.92231 -3.11711 -3.13197 1.07907 -1.06006 0.00359 -3.11042 -0.00039 3.13857 0.00781 -3.13704 -1.85816 1.25558 0.27072 -2.89873 2.33928 -0.83017 1.52223 -1.55552 -0.60382 2.60162 -2.69597 0.50947 1.32013 -1.88066 -1.79669 1.28571 -0.01581 3.10264 -3.09896 0.01948 -3.10841 0.03543 -0.02301 3.12083 -3.08069 0.05244 -0.00101 3.13212 3.07722 -0.06166 -0.00289 3.14142 3.11332 -0.02069 -0.00585 -3.13985 0.01279 -3.13231 -3.13106 0.00702 0.00776 -3.13930 -3.12530 0.01082 -3.14104 -0.00510 -0.00706 3.12888 3.13762 0.00171 -0.00047 -3.13638 -0.01162 3.13335 3.13538 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000954 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.114000e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7609 1.7618 1.4046 1.435 1.2788 1.3401 1.3414 1.514 1.5144 1.0883 1.0929 1.492 1.3987 1.3992 1.3955 1.3964 1.3927 1.3896 1.0838 1.3906 1.0845 1.0857 1.3888 1.0814 1.3907 1.0819 1.3921 1.0834 1.085 1.0902 1.0933 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5364 113.0926 117.2271 109.4733 110.3506 107.9125 110.6197 109.8341 108.602 126.9152 115.9719 117.0953 122.9069 119.1888 117.8211 121.4539 120.7991 117.6504 120.6967 117.4409 121.8498 121.6987 118.8683 119.4329 119.0448 120.0874 120.866 124.0856 116.3809 119.5333 118.253 120.6945 121.0511 118.4924 120.7128 120.7945 118.7811 119.3452 121.873 118.6997 121.1852 120.1144 123.2897 116.4374 120.2726 105.2853 110.8354 110.7582 109.8472 109.8706 110.14 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -178.6016 -179.4864 61.7891 -60.7742 0.2054 -178.2139 -0.0232 179.8259 0.4478 -179.7392 -106.467 71.9367 15.5081 -166.0882 134.0273 -47.569 87.2208 -89.1216 -34.5928 149.0648 -154.4629 29.1946 75.6409 -107.7519 -102.9395 73.6677 -0.9082 177.7657 -177.5591 1.1148 -178.0967 2.0315 -1.3173 178.811 -176.5103 3.0047 -0.057 179.458 176.3126 -3.5319 -0.1651 179.9903 178.3806 -1.1852 -0.3345 -179.9004 0.7326 -179.4688 -179.3964 0.4022 0.4435 -179.8698 -179.0675 0.6192 -179.9673 -0.2916 -0.4031 179.2726 179.7712 0.0972 -0.0273 -179.7013 -0.6652 179.5286 179.6446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4194239648 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348488383 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.406134 0.000000 4.333075 8.100538 0.000000 3.374653 6.732304 1.404594 0.000000 4.055248 6.767908 5.924620 5.486703 0.000000 3.971432 6.827343 2.740277 2.500659 3.787957 0.000000 3.119266 6.041045 2.239904 1.278787 4.469921 1.514012 0.000000 2.751685 4.550231 3.619200 2.352111 4.443646 2.564371 1.491992 0.000000 3.560790 6.961809 3.632822 3.417382 2.417298 1.514395 2.472715 3.147729 0.000000 1.760863 4.008320 4.425443 3.152445 4.243751 3.543567 2.539690 1.398736 3.588160 0.000000 4.034106 4.013744 4.546204 3.338679 5.190126 3.253446 2.493955 1.399157 4.053155 2.396009 0.000000 3.762685 8.019589 3.704859 3.842986 2.797902 2.538984 3.292060 4.160436 1.395523 4.373748 5.259394 0.000000 3.713894 6.300265 4.901186 4.421387 1.340147 2.531550 3.301350 3.376982 1.396364 3.534644 4.062775 2.388716 0.000000 2.701943 2.718230 5.771110 4.445462 4.858327 4.742178 3.820783 2.439669 4.724626 1.392699 2.787288 5.579357 4.335761 0.000000 4.542768 2.727562 5.861209 4.576564 5.715320 4.523921 3.786138 2.435535 5.090314 2.782806 1.389590 6.305651 4.782003 2.429548 0.000000 3.993671 1.761792 6.354259 5.001087 5.549704 5.117564 4.279354 2.788447 5.349796 2.387373 2.389338 6.419083 4.880594 1.388806 1.390737 0.000000 4.089235 8.406628 4.993593 5.048284 2.405628 3.803537 4.478348 5.080758 2.401169 4.971337 6.194759 1.390613 2.718756 6.002234 7.061767 6.956859 0.000000 4.199246 7.801091 5.933927 5.718781 1.341373 4.248642 4.919455 5.155019 2.736654 4.876091 6.119077 2.393951 2.289143 5.644124 6.761477 6.532575 1.392093 0.000000 5.076899 8.933017 1.434995 2.319513 7.211518 4.171025 3.476567 4.669432 5.000049 5.332147 5.570033 4.888228 6.260085 6.619122 6.810114 7.241860 6.072600 7.105531 0.000000 4.729364 7.852827 2.342925 2.674787 4.535695 1.088257 2.150002 3.471546 2.153708 4.487312 4.123394 2.711701 3.376035 5.745073 5.458750 6.126486 4.076627 4.781009 3.730656 0.000000 4.636698 6.538835 3.606822 3.234186 3.995744 1.092926 2.122399 2.716848 2.147332 3.837696 2.919251 3.393058 2.665277 4.823103 4.117423 4.912219 4.530082 4.724434 5.005134 1.771327 0.000000 4.893759 4.868709 4.467247 3.464859 5.686428 3.180286 2.673778 2.143906 4.274540 3.377915 1.083753 5.517515 4.442429 3.871002 2.141393 3.373045 6.587774 6.611548 5.502769 3.864991 2.634892 0.000000 4.171972 8.693678 3.099972 3.602076 3.882344 2.752827 3.384833 4.528740 2.154296 4.867729 5.664276 1.084478 3.380130 6.177453 6.829195 7.024976 2.158076 3.386948 4.141482 2.536744 3.739795 5.819157 0.000000 4.099000 5.606872 5.294881 4.639010 2.065876 2.731150 3.396071 3.146033 2.150178 3.436471 3.468457 3.377584 1.085726 4.009184 4.037583 4.262808 3.804239 3.259513 6.674504 3.690959 2.450838 3.818646 4.286520 0.000000 2.828006 2.862295 6.511991 5.225552 5.138313 5.590680 4.693395 3.418123 5.360625 2.155602 3.868651 6.049723 4.878449 1.081403 3.410112 2.155815 6.262670 5.811924 7.279969 6.585278 5.755273 4.952334 6.682487 4.664233 0.000000 5.624473 2.872741 6.656010 5.424506 6.521387 5.266119 4.646955 3.415368 5.929793 3.864666 2.153373 7.208769 5.574437 3.408541 1.081864 2.155264 7.988995 7.642972 7.587443 6.144234 4.691246 2.474743 7.729731 4.713945 4.302693 0.000000 4.700445 9.332173 5.464918 5.687467 3.372820 4.694464 5.301500 5.989836 3.394264 5.814992 7.170967 2.160472 3.801322 6.858989 8.055235 7.896934 1.083355 2.150565 6.373897 4.810057 5.496531 7.565099 2.507975 4.886440 7.032057 9.007987 0.000000 4.869239 8.340871 6.941927 6.724413 2.066977 5.332609 5.958018 6.101539 3.821349 5.668502 7.053853 3.383400 3.258998 6.292431 7.581330 7.220984 2.153588 1.084985 8.055912 5.854326 5.781762 7.601977 4.295331 4.125889 6.302935 8.455224 2.482601 0.000000 5.905765 9.938656 2.018058 3.232258 7.656182 4.637799 4.249109 5.567547 5.401972 6.264821 6.457201 5.110694 6.746088 7.591122 7.748344 8.223952 6.274033 7.429708 1.090188 3.975097 5.484183 6.302572 4.206138 7.240622 8.247675 8.505162 6.452387 8.359184 0.000000 5.608153 8.875934 2.090594 2.603464 7.910126 4.633601 3.787922 4.821737 5.671037 5.592568 5.506108 5.760701 6.863873 6.776735 6.699368 7.237332 6.994450 7.941247 1.093305 4.242266 5.302776 5.338002 5.092827 7.132106 7.498037 7.374945 7.374561 8.921697 1.786942 0.000000 4.657183 8.855168 2.089571 2.594195 7.250652 4.656543 3.794330 4.807134 5.246646 5.188894 5.857403 4.992715 6.434401 6.438118 6.990808 7.218724 6.016428 7.044963 1.093204 4.383598 5.572974 5.980501 4.283854 6.920625 6.960639 7.849595 6.225669 7.918854 1.787116 1.792615 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175369 0.2249110 0.1777911 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.36D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05861602618 -1646.05861603 1 1.640796052067e+03 -7.129147494977e+03 2.215900770684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.62D+02 4.40D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 3.89D+01 7.71D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.46D-01 4.63D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.89D-03 3.91D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 6.29D-06 3.10D-04. 88 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.43D-08 1.32D-05. 49 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.34D-11 4.22D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.92D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 605 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.610 -33.732 284.668 39.561 31.390 259.496 365.225 -37.035 298.363 45.670 37.470 287.284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52887.100S Mon Nov 22 14:14:18 2021 1.18281826e+00 -1.25468377e+00 -8.31522506e-01 3.47609824e+02 -3.37319570e+01 2.84667702e+02 3.95605269e+01 3.13902119e+01 2.59496241e+02 -0.0021 -0.0016 0.0010 5.6325 8.5622 10.0369 21.3954 35.3380 45.0788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2422 35.2419 45.0685 49.2756 63.3561 87.2835 102.0983 148.9501 170.3010 179.5586 192.8025 207.1292 246.1847 291.4907 322.3614 335.2454 398.8129 402.1694 409.8968 419.0379 446.7510 477.6255 503.4673 529.4648 551.1450 586.0631 640.5216 673.8981 701.0807 727.4090 733.7009 746.4051 804.4257 830.2327 835.8790 857.8900 883.2463 886.1799 951.3056 956.8754 978.6478 982.2395 1013.4020 1037.8966 1045.5605 1046.4748 1063.3778 1097.0065 1111.8895 1137.8555 1168.2950 1173.1235 1186.5820 1211.0047 1212.3417 1239.2561 1282.5391 1288.6643 1298.7507 1317.4065 1338.0092 1372.9469 1403.7731 1454.4530 1461.3152 1466.6595 1478.2997 1486.6972 1501.4604 1507.6499 1587.7254 1614.9237 1621.1504 1628.0823 1929.8468 3025.8937 3064.1124 3098.8372 3135.9687 3137.2619 3162.0880 3169.7490 3179.2875 3187.3828 3198.6446 3213.1465 3213.7922 7.7465 5.4922 6.3535 4.3013 5.1942 3.8573 4.6022 4.7706 6.2396 6.4773 1.3646 8.4389 4.9796 7.4458 6.4121 4.3064 8.8780 2.7266 2.8231 4.8593 4.3945 4.2846 6.9868 5.1916 5.6604 3.5654 7.5018 6.9082 5.2663 2.1230 4.6326 3.5480 2.8117 2.2445 1.9548 3.2229 5.0983 1.4431 1.4010 1.9600 1.5056 1.3795 1.3928 5.6858 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22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF14/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4194239648 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348488383 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406134 0.000000 4.333075 8.100538 0.000000 3.374653 6.732304 1.404594 0.000000 4.055248 6.767908 5.924620 5.486703 0.000000 3.971432 6.827343 2.740277 2.500659 3.787957 0.000000 3.119266 6.041045 2.239904 1.278787 4.469921 1.514012 0.000000 2.751685 4.550231 3.619200 2.352111 4.443646 2.564371 1.491992 0.000000 3.560790 6.961809 3.632822 3.417382 2.417298 1.514395 2.472715 3.147729 0.000000 1.760863 4.008320 4.425443 3.152445 4.243751 3.543567 2.539690 1.398736 3.588160 0.000000 4.034106 4.013744 4.546204 3.338679 5.190126 3.253446 2.493955 1.399157 4.053155 2.396009 0.000000 3.762685 8.019589 3.704859 3.842986 2.797902 2.538984 3.292060 4.160436 1.395523 4.373748 5.259394 0.000000 3.713894 6.300265 4.901186 4.421387 1.340147 2.531550 3.301350 3.376982 1.396364 3.534644 4.062775 2.388716 0.000000 2.701943 2.718230 5.771110 4.445462 4.858327 4.742178 3.820783 2.439669 4.724626 1.392699 2.787288 5.579357 4.335761 0.000000 4.542768 2.727562 5.861209 4.576564 5.715320 4.523921 3.786138 2.435535 5.090314 2.782806 1.389590 6.305651 4.782003 2.429548 0.000000 3.993671 1.761792 6.354259 5.001087 5.549704 5.117564 4.279354 2.788447 5.349796 2.387373 2.389338 6.419083 4.880594 1.388806 1.390737 0.000000 4.089235 8.406628 4.993593 5.048284 2.405628 3.803537 4.478348 5.080758 2.401169 4.971337 6.194759 1.390613 2.718756 6.002234 7.061767 6.956859 0.000000 4.199246 7.801091 5.933927 5.718781 1.341373 4.248642 4.919455 5.155019 2.736654 4.876091 6.119077 2.393951 2.289143 5.644124 6.761477 6.532575 1.392093 0.000000 5.076899 8.933017 1.434995 2.319513 7.211518 4.171025 3.476567 4.669432 5.000049 5.332147 5.570033 4.888228 6.260085 6.619122 6.810114 7.241860 6.072600 7.105531 0.000000 4.729364 7.852827 2.342925 2.674787 4.535695 1.088257 2.150002 3.471546 2.153708 4.487312 4.123394 2.711701 3.376035 5.745073 5.458750 6.126486 4.076627 4.781009 3.730656 0.000000 4.636698 6.538835 3.606822 3.234186 3.995744 1.092926 2.122399 2.716848 2.147332 3.837696 2.919251 3.393058 2.665277 4.823103 4.117423 4.912219 4.530082 4.724434 5.005134 1.771327 0.000000 4.893759 4.868709 4.467247 3.464859 5.686428 3.180286 2.673778 2.143906 4.274540 3.377915 1.083753 5.517515 4.442429 3.871002 2.141393 3.373045 6.587774 6.611548 5.502769 3.864991 2.634892 0.000000 4.171972 8.693678 3.099972 3.602076 3.882344 2.752827 3.384833 4.528740 2.154296 4.867729 5.664276 1.084478 3.380130 6.177453 6.829195 7.024976 2.158076 3.386948 4.141482 2.536744 3.739795 5.819157 0.000000 4.099000 5.606872 5.294881 4.639010 2.065876 2.731150 3.396071 3.146033 2.150178 3.436471 3.468457 3.377584 1.085726 4.009184 4.037583 4.262808 3.804239 3.259513 6.674504 3.690959 2.450838 3.818646 4.286520 0.000000 2.828006 2.862295 6.511991 5.225552 5.138313 5.590680 4.693395 3.418123 5.360625 2.155602 3.868651 6.049723 4.878449 1.081403 3.410112 2.155815 6.262670 5.811924 7.279969 6.585278 5.755273 4.952334 6.682487 4.664233 0.000000 5.624473 2.872741 6.656010 5.424506 6.521387 5.266119 4.646955 3.415368 5.929793 3.864666 2.153373 7.208769 5.574437 3.408541 1.081864 2.155264 7.988995 7.642972 7.587443 6.144234 4.691246 2.474743 7.729731 4.713945 4.302693 0.000000 4.700445 9.332173 5.464918 5.687467 3.372820 4.694464 5.301500 5.989836 3.394264 5.814992 7.170967 2.160472 3.801322 6.858989 8.055235 7.896934 1.083355 2.150565 6.373897 4.810057 5.496531 7.565099 2.507975 4.886440 7.032057 9.007987 0.000000 4.869239 8.340871 6.941927 6.724413 2.066977 5.332609 5.958018 6.101539 3.821349 5.668502 7.053853 3.383400 3.258998 6.292431 7.581330 7.220984 2.153588 1.084985 8.055912 5.854326 5.781762 7.601977 4.295331 4.125889 6.302935 8.455224 2.482601 0.000000 5.905765 9.938656 2.018058 3.232258 7.656182 4.637799 4.249109 5.567547 5.401972 6.264821 6.457201 5.110694 6.746088 7.591122 7.748344 8.223952 6.274033 7.429708 1.090188 3.975097 5.484183 6.302572 4.206138 7.240622 8.247675 8.505162 6.452387 8.359184 0.000000 5.608153 8.875934 2.090594 2.603464 7.910126 4.633601 3.787922 4.821737 5.671037 5.592568 5.506108 5.760701 6.863873 6.776735 6.699368 7.237332 6.994450 7.941247 1.093305 4.242266 5.302776 5.338002 5.092827 7.132106 7.498037 7.374945 7.374561 8.921697 1.786942 0.000000 4.657183 8.855168 2.089571 2.594195 7.250652 4.656543 3.794330 4.807134 5.246646 5.188894 5.857403 4.992715 6.434401 6.438118 6.990808 7.218724 6.016428 7.044963 1.093204 4.383598 5.572974 5.980501 4.283854 6.920625 6.960639 7.849595 6.225669 7.918854 1.787116 1.792615 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175369 0.2249110 0.1777911 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.36D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05861602621 -1646.05861603 1 1.640796050995e+03 -7.129147494381e+03 2.215900771161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT859.700S Mon Nov 22 14:15:00 2021 GINC-BELVIS12 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.058616 RMSD=3.449e-09 Dipole=1.7005253,-0.6190028,-0.624312 Quadrupole=2.0052048,-4.471156,2.4659512,3.2523175,1.9130887,8.6224065 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.3009958834 0.3550124848 1.9168428136 0 -4.6092747424 -1.8980088615 -0.4472447801 0 3.4218408742 -1.0871165843 0.2327141146 0 2.0643088126 -1.4388447697 0.3119456382 0 -0.3571500073 3.3547400094 -0.8114388767 0 1.7756067224 0.2938467324 -1.4678654105 0 1.3260837642 -0.773892469 -0.4931377773 0 -0.1355539441 -1.0672118986 -0.4329823078 0 1.3559559451 1.6552674557 -0.9542330031 0 -0.9620549713 -0.6030231289 0.5955535209 0 -0.7324152411 -1.7784950571 -1.4796310906 0 2.1619582736 2.3830790761 -0.0778000759 0 0.1097399078 2.1912745245 -1.2851009308 0 -2.332363383 -0.8515317592 0.6060056043 0 -2.0958212437 -2.0464765478 -1.4961025397 0 -2.877097284 -1.5763378659 -0.4459940898 0 1.6953619814 3.5947778458 0.4200728191 0 0.4329672186 4.0351856388 0.0323560948 0 4.181553166 -1.898552287 1.1402487345 0 2.8544321681 0.2516105332 -1.604445226 0 1.2944879439 0.0956544692 -2.428975216 0 -0.1108499994 -2.1291589621 -2.2952367595 0 3.1337717264 1.9993770905 0.2127928006 0 -0.5420789493 1.650621101 -1.9645326466 0 -2.9542279772 -0.4822836462 1.4099782377 0 -2.5393010087 -2.6053714009 -2.3093632565 0 2.2929913348 4.1890042745 1.1008026017 0 0.0406059128 4.9730556954 0.4113602839 0 5.2133314308 -1.5642452506 1.0298774722 0 4.1036411204 -2.9562428693 0.8746619414 0 3.8488676624 -1.7435348618 2.1699987351 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF14/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_E CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1626.4194239648 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348488383 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406134 0.000000 4.333075 8.100538 0.000000 3.374653 6.732304 1.404594 0.000000 4.055248 6.767908 5.924620 5.486703 0.000000 3.971432 6.827343 2.740277 2.500659 3.787957 0.000000 3.119266 6.041045 2.239904 1.278787 4.469921 1.514012 0.000000 2.751685 4.550231 3.619200 2.352111 4.443646 2.564371 1.491992 0.000000 3.560790 6.961809 3.632822 3.417382 2.417298 1.514395 2.472715 3.147729 0.000000 1.760863 4.008320 4.425443 3.152445 4.243751 3.543567 2.539690 1.398736 3.588160 0.000000 4.034106 4.013744 4.546204 3.338679 5.190126 3.253446 2.493955 1.399157 4.053155 2.396009 0.000000 3.762685 8.019589 3.704859 3.842986 2.797902 2.538984 3.292060 4.160436 1.395523 4.373748 5.259394 0.000000 3.713894 6.300265 4.901186 4.421387 1.340147 2.531550 3.301350 3.376982 1.396364 3.534644 4.062775 2.388716 0.000000 2.701943 2.718230 5.771110 4.445462 4.858327 4.742178 3.820783 2.439669 4.724626 1.392699 2.787288 5.579357 4.335761 0.000000 4.542768 2.727562 5.861209 4.576564 5.715320 4.523921 3.786138 2.435535 5.090314 2.782806 1.389590 6.305651 4.782003 2.429548 0.000000 3.993671 1.761792 6.354259 5.001087 5.549704 5.117564 4.279354 2.788447 5.349796 2.387373 2.389338 6.419083 4.880594 1.388806 1.390737 0.000000 4.089235 8.406628 4.993593 5.048284 2.405628 3.803537 4.478348 5.080758 2.401169 4.971337 6.194759 1.390613 2.718756 6.002234 7.061767 6.956859 0.000000 4.199246 7.801091 5.933927 5.718781 1.341373 4.248642 4.919455 5.155019 2.736654 4.876091 6.119077 2.393951 2.289143 5.644124 6.761477 6.532575 1.392093 0.000000 5.076899 8.933017 1.434995 2.319513 7.211518 4.171025 3.476567 4.669432 5.000049 5.332147 5.570033 4.888228 6.260085 6.619122 6.810114 7.241860 6.072600 7.105531 0.000000 4.729364 7.852827 2.342925 2.674787 4.535695 1.088257 2.150002 3.471546 2.153708 4.487312 4.123394 2.711701 3.376035 5.745073 5.458750 6.126486 4.076627 4.781009 3.730656 0.000000 4.636698 6.538835 3.606822 3.234186 3.995744 1.092926 2.122399 2.716848 2.147332 3.837696 2.919251 3.393058 2.665277 4.823103 4.117423 4.912219 4.530082 4.724434 5.005134 1.771327 0.000000 4.893759 4.868709 4.467247 3.464859 5.686428 3.180286 2.673778 2.143906 4.274540 3.377915 1.083753 5.517515 4.442429 3.871002 2.141393 3.373045 6.587774 6.611548 5.502769 3.864991 2.634892 0.000000 4.171972 8.693678 3.099972 3.602076 3.882344 2.752827 3.384833 4.528740 2.154296 4.867729 5.664276 1.084478 3.380130 6.177453 6.829195 7.024976 2.158076 3.386948 4.141482 2.536744 3.739795 5.819157 0.000000 4.099000 5.606872 5.294881 4.639010 2.065876 2.731150 3.396071 3.146033 2.150178 3.436471 3.468457 3.377584 1.085726 4.009184 4.037583 4.262808 3.804239 3.259513 6.674504 3.690959 2.450838 3.818646 4.286520 0.000000 2.828006 2.862295 6.511991 5.225552 5.138313 5.590680 4.693395 3.418123 5.360625 2.155602 3.868651 6.049723 4.878449 1.081403 3.410112 2.155815 6.262670 5.811924 7.279969 6.585278 5.755273 4.952334 6.682487 4.664233 0.000000 5.624473 2.872741 6.656010 5.424506 6.521387 5.266119 4.646955 3.415368 5.929793 3.864666 2.153373 7.208769 5.574437 3.408541 1.081864 2.155264 7.988995 7.642972 7.587443 6.144234 4.691246 2.474743 7.729731 4.713945 4.302693 0.000000 4.700445 9.332173 5.464918 5.687467 3.372820 4.694464 5.301500 5.989836 3.394264 5.814992 7.170967 2.160472 3.801322 6.858989 8.055235 7.896934 1.083355 2.150565 6.373897 4.810057 5.496531 7.565099 2.507975 4.886440 7.032057 9.007987 0.000000 4.869239 8.340871 6.941927 6.724413 2.066977 5.332609 5.958018 6.101539 3.821349 5.668502 7.053853 3.383400 3.258998 6.292431 7.581330 7.220984 2.153588 1.084985 8.055912 5.854326 5.781762 7.601977 4.295331 4.125889 6.302935 8.455224 2.482601 0.000000 5.905765 9.938656 2.018058 3.232258 7.656182 4.637799 4.249109 5.567547 5.401972 6.264821 6.457201 5.110694 6.746088 7.591122 7.748344 8.223952 6.274033 7.429708 1.090188 3.975097 5.484183 6.302572 4.206138 7.240622 8.247675 8.505162 6.452387 8.359184 0.000000 5.608153 8.875934 2.090594 2.603464 7.910126 4.633601 3.787922 4.821737 5.671037 5.592568 5.506108 5.760701 6.863873 6.776735 6.699368 7.237332 6.994450 7.941247 1.093305 4.242266 5.302776 5.338002 5.092827 7.132106 7.498037 7.374945 7.374561 8.921697 1.786942 0.000000 4.657183 8.855168 2.089571 2.594195 7.250652 4.656543 3.794330 4.807134 5.246646 5.188894 5.857403 4.992715 6.434401 6.438118 6.990808 7.218724 6.016428 7.044963 1.093204 4.383598 5.572974 5.980501 4.283854 6.920625 6.960639 7.849595 6.225669 7.918854 1.787116 1.792615 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175369 0.2249110 0.1777911 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.09D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.36D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05861602621 -1646.05861603 1 1.640796050995e+03 -7.129147494381e+03 2.215900771161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8737 254.39 0.0483 0.000 72 78 0.15531 73 77 0.22527 73 79 -0.11577 74 78 0.12678 76 77 0.55344 76 78 -0.14154 76 79 0.16593 -1645.87951124 2 Singlet-A 4.9316 251.41 0.0108 0.000 72 77 0.18651 72 79 -0.16279 73 77 -0.18260 73 78 0.33671 73 79 0.18820 74 77 0.32748 74 78 -0.14162 74 79 -0.11107 75 77 0.19309 76 79 0.23881 3 Singlet-A 4.9833 248.80 0.0489 0.000 72 78 0.11761 73 77 0.21119 73 79 -0.10915 74 78 0.11014 74 79 0.13138 75 77 0.38229 76 77 -0.35991 76 78 -0.26468 76 79 0.12105 4 Singlet-A 5.1551 240.51 0.1076 0.000 74 77 -0.25707 75 77 0.46384 75 79 -0.15009 76 77 0.12293 76 78 0.34244 5 Singlet-A 5.2036 238.27 0.0026 0.000 71 77 0.10086 73 77 0.19390 74 77 0.15968 75 77 -0.16362 75 78 -0.19525 76 77 -0.14851 76 78 0.39100 76 79 0.27835 76 80 0.19973 6 Singlet-A 5.2195 237.54 0.0241 0.000 72 77 -0.11043 72 78 -0.11291 72 80 -0.13868 73 80 0.29802 74 77 0.10660 74 80 -0.18146 76 78 -0.15454 76 79 -0.31667 76 80 0.40075 7 Singlet-A 5.2517 236.09 0.0009 0.000 72 80 -0.18219 73 78 0.10097 73 80 0.31970 73 82 -0.10695 74 77 -0.28559 74 78 -0.15397 74 80 -0.28699 75 78 0.13940 76 79 0.23462 76 80 -0.17205 8 Singlet-A 5.3494 231.77 0.0267 0.000 71 80 -0.11240 72 78 0.15411 73 77 0.10765 73 79 -0.10742 74 77 0.20715 74 78 -0.12165 75 79 0.33959 75 80 0.14796 76 78 0.24874 76 79 -0.31169 76 80 -0.21397 9 Singlet-A 5.3578 231.41 0.0400 0.000 71 80 -0.12664 72 77 -0.10316 75 78 0.49730 75 80 0.23062 76 78 0.11943 76 79 0.13341 76 80 0.29526 10 Singlet-A 5.4754 226.44 0.0593 0.000 72 77 0.22367 73 79 0.12203 73 80 -0.12033 74 77 -0.31357 75 79 0.44492 76 80 0.27326 PT25647.600S Mon Nov 22 14:32:59 2021 GINC-BELVIS12 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.058616 RMSD=3.447e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.3009958834 0.3550124848 1.9168428136 0 -4.6092747424 -1.8980088615 -0.4472447801 0 3.4218408742 -1.0871165843 0.2327141146 0 2.0643088126 -1.4388447697 0.3119456382 0 -0.3571500073 3.3547400094 -0.8114388767 0 1.7756067224 0.2938467324 -1.4678654105 0 1.3260837642 -0.773892469 -0.4931377773 0 -0.1355539441 -1.0672118986 -0.4329823078 0 1.3559559451 1.6552674557 -0.9542330031 0 -0.9620549713 -0.6030231289 0.5955535209 0 -0.7324152411 -1.7784950571 -1.4796310906 0 2.1619582736 2.3830790761 -0.0778000759 0 0.1097399078 2.1912745245 -1.2851009308 0 -2.332363383 -0.8515317592 0.6060056043 0 -2.0958212437 -2.0464765478 -1.4961025397 0 -2.877097284 -1.5763378659 -0.4459940898 0 1.6953619814 3.5947778458 0.4200728191 0 0.4329672186 4.0351856388 0.0323560948 0 4.181553166 -1.898552287 1.1402487345 0 2.8544321681 0.2516105332 -1.604445226 0 1.2944879439 0.0956544692 -2.428975216 0 -0.1108499994 -2.1291589621 -2.2952367595 0 3.1337717264 1.9993770905 0.2127928006 0 -0.5420789493 1.650621101 -1.9645326466 0 -2.9542279772 -0.4822836462 1.4099782377 0 -2.5393010087 -2.6053714009 -2.3093632565 0 2.2929913348 4.1890042745 1.1008026017 0 0.0406059128 4.9730556954 0.4113602839 0 5.2133314308 -1.5642452506 1.0298774722 0 4.1036411204 -2.9562428693 0.8746619414 0 3.8488676624 -1.7435348618 2.1699987351 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF14/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1626.4194239648 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0348488383 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.406134 0.000000 4.333075 8.100538 0.000000 3.374653 6.732304 1.404594 0.000000 4.055248 6.767908 5.924620 5.486703 0.000000 3.971432 6.827343 2.740277 2.500659 3.787957 0.000000 3.119266 6.041045 2.239904 1.278787 4.469921 1.514012 0.000000 2.751685 4.550231 3.619200 2.352111 4.443646 2.564371 1.491992 0.000000 3.560790 6.961809 3.632822 3.417382 2.417298 1.514395 2.472715 3.147729 0.000000 1.760863 4.008320 4.425443 3.152445 4.243751 3.543567 2.539690 1.398736 3.588160 0.000000 4.034106 4.013744 4.546204 3.338679 5.190126 3.253446 2.493955 1.399157 4.053155 2.396009 0.000000 3.762685 8.019589 3.704859 3.842986 2.797902 2.538984 3.292060 4.160436 1.395523 4.373748 5.259394 0.000000 3.713894 6.300265 4.901186 4.421387 1.340147 2.531550 3.301350 3.376982 1.396364 3.534644 4.062775 2.388716 0.000000 2.701943 2.718230 5.771110 4.445462 4.858327 4.742178 3.820783 2.439669 4.724626 1.392699 2.787288 5.579357 4.335761 0.000000 4.542768 2.727562 5.861209 4.576564 5.715320 4.523921 3.786138 2.435535 5.090314 2.782806 1.389590 6.305651 4.782003 2.429548 0.000000 3.993671 1.761792 6.354259 5.001087 5.549704 5.117564 4.279354 2.788447 5.349796 2.387373 2.389338 6.419083 4.880594 1.388806 1.390737 0.000000 4.089235 8.406628 4.993593 5.048284 2.405628 3.803537 4.478348 5.080758 2.401169 4.971337 6.194759 1.390613 2.718756 6.002234 7.061767 6.956859 0.000000 4.199246 7.801091 5.933927 5.718781 1.341373 4.248642 4.919455 5.155019 2.736654 4.876091 6.119077 2.393951 2.289143 5.644124 6.761477 6.532575 1.392093 0.000000 5.076899 8.933017 1.434995 2.319513 7.211518 4.171025 3.476567 4.669432 5.000049 5.332147 5.570033 4.888228 6.260085 6.619122 6.810114 7.241860 6.072600 7.105531 0.000000 4.729364 7.852827 2.342925 2.674787 4.535695 1.088257 2.150002 3.471546 2.153708 4.487312 4.123394 2.711701 3.376035 5.745073 5.458750 6.126486 4.076627 4.781009 3.730656 0.000000 4.636698 6.538835 3.606822 3.234186 3.995744 1.092926 2.122399 2.716848 2.147332 3.837696 2.919251 3.393058 2.665277 4.823103 4.117423 4.912219 4.530082 4.724434 5.005134 1.771327 0.000000 4.893759 4.868709 4.467247 3.464859 5.686428 3.180286 2.673778 2.143906 4.274540 3.377915 1.083753 5.517515 4.442429 3.871002 2.141393 3.373045 6.587774 6.611548 5.502769 3.864991 2.634892 0.000000 4.171972 8.693678 3.099972 3.602076 3.882344 2.752827 3.384833 4.528740 2.154296 4.867729 5.664276 1.084478 3.380130 6.177453 6.829195 7.024976 2.158076 3.386948 4.141482 2.536744 3.739795 5.819157 0.000000 4.099000 5.606872 5.294881 4.639010 2.065876 2.731150 3.396071 3.146033 2.150178 3.436471 3.468457 3.377584 1.085726 4.009184 4.037583 4.262808 3.804239 3.259513 6.674504 3.690959 2.450838 3.818646 4.286520 0.000000 2.828006 2.862295 6.511991 5.225552 5.138313 5.590680 4.693395 3.418123 5.360625 2.155602 3.868651 6.049723 4.878449 1.081403 3.410112 2.155815 6.262670 5.811924 7.279969 6.585278 5.755273 4.952334 6.682487 4.664233 0.000000 5.624473 2.872741 6.656010 5.424506 6.521387 5.266119 4.646955 3.415368 5.929793 3.864666 2.153373 7.208769 5.574437 3.408541 1.081864 2.155264 7.988995 7.642972 7.587443 6.144234 4.691246 2.474743 7.729731 4.713945 4.302693 0.000000 4.700445 9.332173 5.464918 5.687467 3.372820 4.694464 5.301500 5.989836 3.394264 5.814992 7.170967 2.160472 3.801322 6.858989 8.055235 7.896934 1.083355 2.150565 6.373897 4.810057 5.496531 7.565099 2.507975 4.886440 7.032057 9.007987 0.000000 4.869239 8.340871 6.941927 6.724413 2.066977 5.332609 5.958018 6.101539 3.821349 5.668502 7.053853 3.383400 3.258998 6.292431 7.581330 7.220984 2.153588 1.084985 8.055912 5.854326 5.781762 7.601977 4.295331 4.125889 6.302935 8.455224 2.482601 0.000000 5.905765 9.938656 2.018058 3.232258 7.656182 4.637799 4.249109 5.567547 5.401972 6.264821 6.457201 5.110694 6.746088 7.591122 7.748344 8.223952 6.274033 7.429708 1.090188 3.975097 5.484183 6.302572 4.206138 7.240622 8.247675 8.505162 6.452387 8.359184 0.000000 5.608153 8.875934 2.090594 2.603464 7.910126 4.633601 3.787922 4.821737 5.671037 5.592568 5.506108 5.760701 6.863873 6.776735 6.699368 7.237332 6.994450 7.941247 1.093305 4.242266 5.302776 5.338002 5.092827 7.132106 7.498037 7.374945 7.374561 8.921697 1.786942 0.000000 4.657183 8.855168 2.089571 2.594195 7.250652 4.656543 3.794330 4.807134 5.246646 5.188894 5.857403 4.992715 6.434401 6.438118 6.990808 7.218724 6.016428 7.044963 1.093204 4.383598 5.572974 5.980501 4.283854 6.920625 6.960639 7.849595 6.225669 7.918854 1.787116 1.792615 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175369 0.2249110 0.1777911 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.21D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.01D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 965 965 965 965 965 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06213102819 -1646.11802084132 -0.055889813135 -1646.11797465731 0.000046184014 -1646.11836281987 -0.000388162560 -1646.11839727930 -0.000034459426 -1646.11840017015 -0.000002890849 -1646.11840042539 -0.000000255247 -1646.11840044805 -0.000000022655 -1646.11840045204 -0.000000003993 -1646.11840045282 -0.000000000776 -1646.11840045261 0.000000000210 -1646.11840045264 -0.000000000031 -1646.11840045 12 1.640529707900e+03 -7.129240688581e+03 2.216200524029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT24354.500S Mon Nov 22 14:49:59 2021 GINC-BELVIS12 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF14water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1184005 RMSD=6.192e-09 Dipole=1.6899921,-0.5932118,-0.6417557 Quadrupole=1.9515697,-4.3996094,2.4480398,3.2729801,1.7203704,8.3985297 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.3009958834 0.3550124848 1.9168428136 0 -4.6092747424 -1.8980088615 -0.4472447801 0 3.4218408742 -1.0871165843 0.2327141146 0 2.0643088126 -1.4388447697 0.3119456382 0 -0.3571500073 3.3547400094 -0.8114388767 0 1.7756067224 0.2938467324 -1.4678654105 0 1.3260837642 -0.773892469 -0.4931377773 0 -0.1355539441 -1.0672118986 -0.4329823078 0 1.3559559451 1.6552674557 -0.9542330031 0 -0.9620549713 -0.6030231289 0.5955535209 0 -0.7324152411 -1.7784950571 -1.4796310906 0 2.1619582736 2.3830790761 -0.0778000759 0 0.1097399078 2.1912745245 -1.2851009308 0 -2.332363383 -0.8515317592 0.6060056043 0 -2.0958212437 -2.0464765478 -1.4961025397 0 -2.877097284 -1.5763378659 -0.4459940898 0 1.6953619814 3.5947778458 0.4200728191 0 0.4329672186 4.0351856388 0.0323560948 0 4.181553166 -1.898552287 1.1402487345 0 2.8544321681 0.2516105332 -1.604445226 0 1.2944879439 0.0956544692 -2.428975216 0 -0.1108499994 -2.1291589621 -2.2952367595 0 3.1337717264 1.9993770905 0.2127928006 0 -0.5420789493 1.650621101 -1.9645326466 0 -2.9542279772 -0.4822836462 1.4099782377 0 -2.5393010087 -2.6053714009 -2.3093632565 0 2.2929913348 4.1890042745 1.1008026017 0 0.0406059128 4.9730556954 0.4113602839 0 5.2133314308 -1.5642452506 1.0298774722 0 4.1036411204 -2.9562428693 0.8746619414 0 3.8488676624 -1.7435348618 2.1699987351