Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization pyrifenox_Z CONF25 water EM64L-G16RevC.01 25-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-2894732/Gau-12325.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894732/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF25/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_Z CONF25 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 1.7276 1.7278 1.3619 1.4156 1.272 1.3289 1.3276 1.5004 1.5044 1.0929 1.0907 1.4819 1.3911 1.3907 1.3905 1.3885 1.3845 1.3858 1.0816 1.3838 1.0835 1.0851 1.3857 1.0811 1.3845 1.0808 1.3867 1.0811 1.0835 1.0921 1.0882 1.092 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 31 110.1247 112.8933 117.5771 111.1543 109.1216 108.95 109.9074 110.1147 107.5101 118.0014 123.7621 118.2364 120.8282 121.1336 118.0333 121.0018 121.5382 117.4219 119.4412 118.6268 121.9292 121.3385 119.7465 118.9122 119.1374 120.358 120.5046 124.1034 116.2186 119.6777 118.3471 120.6805 120.9721 118.9035 120.1905 120.9057 118.9326 119.6192 121.4482 118.4779 121.2215 120.3006 123.2816 116.6077 120.1108 111.9176 106.1392 111.8391 108.8424 109.1656 108.8178 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 -174.6534 -60.1555 -178.7653 62.6977 -179.517 0.6181 0.1374 179.946 -0.1406 179.9048 111.2759 -68.8516 -127.3526 52.5199 -10.2405 169.632 -72.4316 105.2636 166.6579 -15.6469 48.4019 -133.9029 79.7398 -101.0833 -100.1248 79.0521 -0.319 179.068 -179.5207 -0.1337 -179.1164 1.5006 0.0828 -179.3002 178.0607 -1.9463 0.2736 -179.7334 -177.982 2.2156 -0.2075 179.9901 179.551 -0.6419 0.1592 179.9663 -0.0607 -179.8741 179.3272 -0.4862 -0.2806 179.8035 179.7265 -0.1895 179.83 -0.1347 0.0235 -179.9412 -179.8773 0.0872 -0.0653 179.8992 0.2177 -179.8293 -179.8656 0.0875 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 1617.4229987255 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= 1.29D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 6.54D-07 NBFU= 504 Berny optimization. local minimum Step number 18 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00457 0.00899 0.01050 0.01624 0.01703 0.01834 0.02102 0.02234 0.02238 0.02252 0.02271 0.02283 0.02285 0.02288 0.02289 0.02304 0.02309 0.02378 0.02395 0.02538 0.02588 0.03011 0.04686 0.05828 0.06580 0.09895 0.10195 0.10789 0.13304 0.14647 0.15965 0.15974 0.16000 0.16001 0.16004 0.16026 0.16031 0.16152 0.16284 0.19071 0.21967 0.22037 0.22406 0.23188 0.23421 0.23946 0.24548 0.24853 0.24974 0.25072 0.25625 0.26092 0.27812 0.30365 0.31192 0.32140 0.32911 0.33145 0.34511 0.34587 0.34686 0.34787 0.35096 0.35289 0.35424 0.35601 0.35676 0.35847 0.35876 0.35884 0.35923 0.40635 0.43487 0.43597 0.44666 0.45497 0.47646 0.47768 0.48105 0.48171 0.49413 0.50231 0.55108 0.57371 0.58993 0.84505 -1.14418442e-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 3.32977 3.32979 2.65588 2.71178 2.41651 2.53315 2.53453 2.85602 2.86017 2.06786 2.06206 2.81688 2.63674 2.64165 2.63704 2.63784 2.62856 2.62806 2.04653 2.62836 2.04996 2.05198 2.62646 2.04356 2.62763 2.04476 2.63106 2.04730 2.05030 2.06594 2.06007 2.06607 1.91506 1.96182 2.04578 1.94215 1.88857 1.90059 1.91312 1.92973 1.88842 2.05898 2.16457 2.05945 2.12568 2.09578 2.06101 2.11851 2.11104 2.05259 2.08857 2.06402 2.13059 2.11710 2.07896 2.08711 2.07854 2.09694 2.10770 2.16647 2.03103 2.08569 2.05877 2.10916 2.11525 2.07093 2.10419 2.10805 2.07121 2.08402 2.12795 2.07114 2.11519 2.09685 2.15183 2.03249 2.09886 1.93376 1.83706 1.93360 1.91730 1.92324 1.91719 -3.12004 -1.06859 -3.14019 1.07161 3.13569 -0.02721 0.00140 -3.13897 -0.00335 3.13947 2.04473 -1.07686 -2.13561 1.02599 -0.08672 3.07487 -1.42345 1.66788 2.77141 -0.42045 0.69104 -2.50082 1.63594 -1.54690 -1.52697 1.57338 -0.04571 3.10014 3.13634 -0.00100 -3.10197 0.03275 -0.00011 3.13460 3.09702 -0.04112 0.00408 -3.13406 -3.09501 0.04533 -0.00184 3.13849 -3.13748 0.00380 -0.00008 3.14120 0.00225 3.13930 -3.13243 0.00462 -0.00590 3.13742 3.13222 -0.00765 -3.13836 0.00234 0.00355 -3.13894 3.13728 -0.00341 0.00024 -3.14045 0.00569 -3.13717 -3.13761 0.00272 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 0.00001 -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 0.00008 0.00002 -0.00044 -0.00019 0.00006 0.00022 0.00027 -0.00014 0.00006 0.00012 0.00004 0.00018 0.00009 -0.00004 0.00006 0.00017 0.00010 0.00002 0.00005 0.00007 0.00004 0.00001 0.00013 0.00011 0.00029 0.00007 0.00015 0.00004 0.00000 0.00012 0.00003 0.00013 0.00019 -0.00020 -0.00016 0.00018 -0.00052 0.00020 -0.00001 0.00013 0.00001 0.00043 -0.00019 -0.00023 -0.00026 0.00005 0.00019 -0.00013 0.00005 0.00006 -0.00023 0.00049 -0.00026 -0.00004 -0.00004 0.00008 -0.00001 -0.00010 0.00011 0.00003 0.00005 -0.00008 0.00027 -0.00015 -0.00012 0.00009 -0.00004 -0.00005 0.00012 0.00014 -0.00026 -0.00001 -0.00003 0.00004 0.00009 -0.00007 -0.00002 -0.00001 -0.00015 0.00003 0.00006 -0.00003 0.00009 -0.00365 -0.00065 -0.00064 -0.00068 -0.00117 -0.00040 -0.00004 0.00004 0.00007 0.00006 0.00275 0.00203 0.00251 0.00179 0.00234 0.00162 -0.00175 -0.00207 -0.00120 -0.00152 -0.00128 -0.00160 0.00274 0.00211 0.00352 0.00290 -0.00101 -0.00048 -0.00040 0.00014 0.00042 0.00003 -0.00020 -0.00058 -0.00007 -0.00012 0.00024 0.00019 0.00020 0.00012 -0.00011 -0.00020 0.00052 0.00047 -0.00001 -0.00006 0.00013 0.00003 0.00051 0.00041 -0.00022 -0.00016 -0.00017 -0.00011 -0.00017 -0.00006 -0.00012 -0.00001 0.00011 0.00000 0.00021 0.00010 0.00007 0.00007 0.00000 0.00001 -0.00009 -0.00003 0.00047 0.00018 -0.00007 -0.00021 -0.00026 0.00015 -0.00006 -0.00012 -0.00005 -0.00018 -0.00009 0.00004 -0.00006 -0.00017 -0.00010 -0.00002 -0.00005 -0.00007 -0.00004 -0.00001 -0.00013 -0.00010 -0.00029 -0.00007 -0.00015 -0.00004 -0.00000 -0.00012 -0.00002 -0.00012 -0.00019 0.00018 0.00016 -0.00016 0.00051 -0.00021 0.00001 -0.00013 -0.00000 -0.00044 0.00019 0.00023 0.00026 -0.00004 -0.00019 0.00013 -0.00006 -0.00006 0.00024 -0.00048 0.00025 0.00004 0.00004 -0.00008 0.00001 0.00010 -0.00011 -0.00002 -0.00005 0.00008 -0.00026 0.00015 0.00012 -0.00009 0.00004 0.00005 -0.00012 -0.00014 0.00025 0.00001 0.00003 -0.00004 -0.00009 0.00007 0.00002 0.00002 0.00015 -0.00003 -0.00007 0.00002 -0.00010 0.00367 0.00084 0.00082 0.00086 0.00124 0.00050 0.00002 -0.00001 -0.00008 -0.00004 -0.00277 -0.00207 -0.00252 -0.00182 -0.00236 -0.00166 0.00174 0.00208 0.00120 0.00154 0.00128 0.00162 -0.00274 -0.00211 -0.00349 -0.00287 0.00102 0.00047 0.00040 -0.00014 -0.00041 -0.00002 0.00020 0.00059 0.00005 0.00011 -0.00027 -0.00021 -0.00018 -0.00015 0.00016 0.00018 -0.00052 -0.00048 0.00002 0.00006 -0.00012 -0.00002 -0.00052 -0.00042 0.00023 0.00016 0.00017 0.00010 0.00016 0.00006 0.00012 0.00001 -0.00011 -0.00001 -0.00021 -0.00011 -0.00005 -0.00008 0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 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 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -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 0.00001 -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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00019 0.00019 0.00019 0.00007 0.00010 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 3.32977 3.32978 2.65592 2.71177 2.41650 2.53315 2.53454 2.85603 2.86018 2.06786 2.06206 2.81689 2.63674 2.64165 2.63705 2.63784 2.62856 2.62805 2.04652 2.62836 2.04996 2.05198 2.62646 2.04356 2.62763 2.04477 2.63106 2.04730 2.05030 2.06594 2.06007 2.06608 1.91505 1.96180 2.04578 1.94217 1.88856 1.90058 1.91312 1.92973 1.88842 2.05897 2.16457 2.05946 2.12567 2.09579 2.06101 2.11851 2.11104 2.05259 2.08857 2.06402 2.13059 2.11710 2.07895 2.08711 2.07854 2.09694 2.10770 2.16647 2.03103 2.08569 2.05878 2.10916 2.11525 2.07094 2.10419 2.10805 2.07121 2.08402 2.12795 2.07114 2.11519 2.09685 2.15183 2.03249 2.09887 1.93377 1.83707 1.93360 1.91729 1.92323 1.91719 -3.12001 -1.06840 -3.14000 1.07179 3.13576 -0.02712 0.00137 -3.13894 -0.00335 3.13949 2.04471 -1.07690 -2.13562 1.02596 -0.08674 3.07483 -1.42345 1.66789 2.77141 -0.42044 0.69104 -2.50081 1.63594 -1.54689 -1.52694 1.57341 -0.04570 3.10013 3.13634 -0.00101 -3.10196 0.03276 -0.00011 3.13461 3.09701 -0.04112 0.00405 -3.13408 -3.09498 0.04530 -0.00180 3.13848 -3.13748 0.00379 -0.00008 3.14120 0.00225 3.13930 -3.13244 0.00461 -0.00590 3.13742 3.13221 -0.00766 -3.13837 0.00234 0.00355 -3.13893 3.13728 -0.00341 0.00024 -3.14045 0.00571 -3.13718 -3.13759 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000516 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.333862e-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 1.762 1.762 1.4054 1.435 1.2788 1.3405 1.3412 1.5113 1.5135 1.0943 1.0912 1.4906 1.3953 1.3979 1.3955 1.3959 1.391 1.3907 1.083 1.3909 1.0848 1.0859 1.3899 1.0814 1.3905 1.082 1.3923 1.0834 1.085 1.0932 1.0901 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.7247 112.4041 117.2146 111.2769 108.2072 108.8957 109.6137 110.5656 108.1982 117.9709 124.0205 117.9979 121.7925 120.0796 118.0873 121.3816 120.9538 117.6048 119.666 118.2596 122.0739 121.3011 119.1154 119.5824 119.0917 120.1459 120.7621 124.1294 116.3692 119.5013 117.9589 120.8461 121.195 118.6558 120.5612 120.7825 118.6715 119.4057 121.9228 118.6678 121.1913 120.1408 123.2907 116.4532 120.256 110.7963 105.2558 110.7869 109.8531 110.1933 109.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -178.7651 -61.2256 -179.9196 61.3985 179.662 -1.5591 0.0801 -179.8499 -0.1917 179.8783 117.1543 -61.6995 -122.3612 58.785 -4.9689 176.1773 -81.5574 95.5622 158.7904 -24.09 39.5937 -143.2866 93.7325 -88.6306 -87.4889 90.148 -2.6188 177.6248 179.699 -0.0574 -177.7295 1.8762 -0.0061 179.5996 177.4462 -2.3558 0.2335 -179.5684 -177.3308 2.5971 -0.1056 179.8223 -179.7643 0.2176 -0.0046 179.9773 0.1288 179.8684 -179.4751 0.2645 -0.338 179.7609 179.4627 -0.4384 -179.8148 0.1339 0.2034 -179.8479 179.753 -0.1953 0.014 -179.9344 0.3261 -179.7465 -179.7717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0333277456 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 5.359300 0.000000 3.418972 6.355448 0.000000 3.395452 6.785400 1.361891 0.000000 6.771945 7.069918 6.512701 5.615675 0.000000 3.804881 6.817587 3.596447 2.379364 3.768740 0.000000 3.008643 5.987966 2.195566 1.271993 4.595516 1.500437 0.000000 2.698561 4.506172 2.625482 2.430868 4.650321 2.559544 1.481901 0.000000 5.049126 6.938346 4.465469 3.368327 2.400563 1.504373 2.478634 3.143746 0.000000 1.727593 3.967915 3.159033 3.242682 5.698008 3.488055 2.498801 1.391088 4.313662 0.000000 3.979762 3.978698 3.445520 3.387475 4.144870 3.322606 2.502259 1.390730 3.273602 2.384900 0.000000 6.064221 7.735517 4.682996 3.658224 2.777152 2.520215 3.162395 3.955731 1.390500 5.274668 3.860714 0.000000 5.534555 6.600224 5.514618 4.541695 1.328854 2.525095 3.451809 3.621751 1.388465 4.620376 3.458173 2.374787 0.000000 2.682003 2.687369 4.240604 4.534037 6.244245 4.706399 3.781531 2.426722 5.303316 1.384462 2.777410 6.261137 5.335874 0.000000 4.493144 2.695647 4.457708 4.637464 4.845866 4.581397 3.780659 2.420605 4.484525 2.765623 1.385808 5.108449 4.351945 2.416346 0.000000 3.965193 1.727793 4.770400 5.085082 5.854432 5.134557 4.260197 2.778387 5.352811 2.378800 2.385768 6.169986 5.202346 1.385696 1.384469 0.000000 7.244470 8.151703 5.846581 4.949499 2.388762 3.781511 4.401689 4.932656 2.392124 6.265289 4.490898 1.383820 2.703842 7.073905 5.539380 6.742640 0.000000 7.503979 7.810438 6.631719 5.758571 1.327617 4.225424 4.952422 5.185118 2.722096 6.403394 4.580716 2.380762 2.271975 7.023775 5.387982 6.563473 1.386738 0.000000 4.367390 7.577985 1.415610 2.277135 7.713529 4.654109 3.425587 4.035729 5.562837 4.448656 4.824868 5.582913 6.733849 5.489481 5.800078 6.071851 6.754422 7.702227 0.000000 3.458796 6.635025 4.227829 3.124870 3.950530 1.092872 2.126025 2.771523 2.139424 3.328515 3.640834 3.403211 2.624642 4.464682 4.703166 5.028523 4.526499 4.695605 5.331567 0.000000 4.292344 7.838792 3.813236 2.461050 4.459268 1.090726 2.122244 3.456909 2.140422 4.309506 4.298291 2.754302 3.304561 5.611407 5.601226 6.137122 4.085960 4.740275 4.589333 1.761065 0.000000 4.841694 4.826098 3.699292 3.488201 3.596903 3.314456 2.713771 2.143943 2.863384 3.370113 1.081552 3.113448 3.128948 3.858880 2.130608 3.362366 3.574159 3.766025 4.980142 3.865638 4.207449 0.000000 6.118636 8.237548 4.257366 3.239231 3.860598 2.736256 3.139451 4.183772 2.151784 5.495820 4.265620 1.083452 3.367640 6.593502 5.593705 6.612769 2.147310 3.371504 4.929858 3.770564 2.644078 3.549781 0.000000 5.125547 6.208613 5.773414 4.844754 2.053625 2.734089 3.639748 3.592288 2.144106 4.299191 3.589010 3.365158 1.085098 4.909277 4.290121 4.888248 3.788577 3.239409 7.053459 2.387038 3.595038 3.575237 4.277027 0.000000 2.825377 2.838877 4.950631 5.314178 7.187459 5.534602 4.645923 3.404697 6.250214 2.147734 3.858456 7.267772 6.250750 1.081050 3.397420 2.151891 8.113911 8.034020 6.077893 5.166443 6.379899 4.939922 7.580778 5.713442 0.000000 5.573937 2.852025 5.278462 5.470516 4.910702 5.345410 4.644834 3.396971 4.983234 3.846408 2.143588 5.435345 4.705665 3.396926 1.080793 2.149877 5.608537 5.336914 6.570240 5.530001 6.364375 2.452256 5.985490 4.746584 4.292595 0.000000 8.107044 8.929551 6.343735 5.527084 3.354791 4.669067 5.172446 5.757361 3.383296 7.126588 5.260926 2.152854 3.784183 7.935959 6.288582 7.551840 1.081128 2.145862 7.099999 5.499021 4.837730 4.261456 2.494206 4.868482 8.993711 6.265997 0.000000 8.520906 8.368692 7.600074 6.785632 2.055471 5.308176 5.998374 6.142887 3.805286 7.344928 5.399033 3.368513 3.240894 7.858287 6.050521 7.266290 2.145802 1.083470 8.654510 5.749872 5.809247 4.548079 4.277238 4.103447 8.867096 5.827800 2.475758 0.000000 5.279315 8.290803 2.085883 2.573872 7.697485 4.839014 3.786065 4.585338 5.561755 5.239312 5.213095 5.318221 6.821179 6.312050 6.287910 6.756687 6.420062 7.505667 1.092139 5.670779 4.643895 5.141761 4.514953 7.291872 6.993414 6.954562 6.615586 8.412978 0.000000 4.752202 7.452561 2.011072 3.190912 8.425508 5.548299 4.199276 4.498687 6.400181 4.746699 5.156241 6.418174 7.490726 5.575140 5.929526 6.101107 7.509951 8.414972 1.088157 6.178032 5.594965 5.384987 5.809521 7.780611 6.080323 6.649015 7.824542 9.326332 1.773271 0.000000 4.214091 8.127922 2.084849 2.592219 8.205706 4.819086 3.747238 4.492142 5.933803 4.712086 5.492609 6.077648 7.124365 5.828534 6.481936 6.610018 7.342773 8.280250 1.092021 5.370852 4.597162 5.736312 5.410643 7.352161 6.291670 7.339847 7.741278 9.279642 1.779990 1.772902 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3565331 0.2380375 0.1709441 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 5.419143 0.000000 3.806901 6.434359 0.000000 3.638616 6.858881 1.405433 0.000000 6.287628 6.587680 6.519002 5.638843 0.000000 3.675553 6.843786 3.647681 2.394219 3.789146 0.000000 3.064807 6.035752 2.231689 1.278761 4.556176 1.511341 0.000000 2.735940 4.545923 2.649407 2.447480 4.465251 2.573185 1.490630 0.000000 4.821659 6.810890 4.555158 3.434523 2.417662 1.513538 2.497014 3.095277 0.000000 1.762039 4.004453 3.365746 3.368100 5.257219 3.415276 2.521982 1.395303 4.122402 0.000000 4.024988 4.016646 3.306470 3.312749 4.123652 3.415653 2.502972 1.397901 3.340788 2.395338 0.000000 6.012682 7.660197 4.920418 3.842290 2.797486 2.537280 3.269015 3.997503 1.395463 5.219907 3.942724 0.000000 5.050247 6.249477 5.489374 4.529371 1.340485 2.532320 3.386924 3.433513 1.395887 4.192762 3.461658 2.387682 0.000000 2.713022 2.717818 4.417816 4.645191 5.708989 4.652501 3.807973 2.437805 5.097619 1.390975 2.792617 6.171795 4.863423 0.000000 4.539629 2.728406 4.366675 4.599751 4.665743 4.648637 3.789680 2.430682 4.475439 2.777681 1.390707 5.116478 4.235552 2.430836 0.000000 4.000358 1.762048 4.811993 5.120502 5.422567 5.133478 4.273847 2.783887 5.217226 2.383129 2.392103 6.100423 4.857067 1.389863 1.390482 0.000000 7.112942 7.947215 6.065606 5.119945 2.405683 3.803087 4.484107 4.926127 2.401919 6.128942 4.536853 1.390871 2.718620 6.876809 5.479325 6.570063 0.000000 7.183700 7.421539 6.740994 5.855088 1.341218 4.249199 4.972501 5.081401 2.737294 6.100899 4.582263 2.393953 2.289148 6.633011 5.244049 6.231147 1.392296 0.000000 4.904585 7.695300 1.435013 2.322898 7.751242 4.716363 3.473668 4.082050 5.665975 4.727199 4.666717 5.823490 6.740365 5.747484 5.692635 6.147929 6.987191 7.834254 0.000000 3.154699 6.721061 4.242015 3.103233 3.978258 1.094264 2.124863 2.812936 2.144787 3.213698 3.830220 3.401553 2.645088 4.401083 4.872315 5.083730 4.533349 4.716540 5.361473 0.000000 4.288211 7.882658 3.864301 2.468173 4.520061 1.091196 2.131436 3.476533 2.154490 4.308706 4.336368 2.733148 3.357813 5.617174 5.635273 6.151375 4.088699 4.777380 4.650907 1.770295 0.000000 4.880210 4.871532 3.438475 3.326035 3.885972 3.458807 2.694215 2.144805 3.093558 3.377176 1.082975 3.311027 3.406736 3.875574 2.143350 3.375391 3.792076 4.027663 4.652530 4.123934 4.245627 0.000000 6.246384 8.290932 4.613498 3.512944 3.882265 2.751651 3.311648 4.314905 2.155122 5.591422 4.375573 1.084792 3.379897 6.661814 5.660649 6.662887 2.157482 3.386710 5.284627 3.758733 2.580102 3.678149 0.000000 4.449948 5.789808 5.643236 4.753321 2.066157 2.732446 3.509458 3.324388 2.149518 3.721315 3.569455 3.376662 1.085862 4.291428 4.154439 4.463740 3.804236 3.259560 6.965673 2.417521 3.662364 3.832233 4.286535 0.000000 2.848808 2.863526 5.197778 5.464332 6.543945 5.448790 4.676452 3.416420 5.992570 2.155635 3.874020 7.141851 5.688712 1.081405 3.412106 2.158269 7.862690 7.556280 6.446913 5.036725 6.376872 4.956976 7.637525 4.980348 0.000000 5.621649 2.873895 5.126632 5.401691 4.863753 5.447087 4.654901 3.410896 5.039496 3.859720 2.152938 5.472976 4.717621 3.409835 1.082043 2.155056 5.592386 5.281423 6.366592 5.757111 6.409915 2.475542 6.045250 4.770546 4.304944 0.000000 8.064585 8.765762 6.633860 5.745237 3.373060 4.693514 5.287787 5.794078 3.394894 7.061538 5.315622 2.160792 3.801231 7.808326 6.245394 7.425722 1.083383 2.151049 7.406765 5.503722 4.828660 4.441300 2.506812 4.886488 8.821986 6.242509 0.000000 8.175799 7.900189 7.708899 6.884543 2.067004 5.333317 6.016576 6.028222 3.821986 7.017860 5.383944 3.383400 3.259197 7.422151 5.873124 6.884187 2.153588 1.084974 8.788778 5.772712 5.849538 4.796165 4.294845 4.126170 8.330301 5.737885 2.482974 0.000000 5.748699 8.306477 2.090089 2.602228 7.728933 4.875889 3.797404 4.568619 5.643689 5.440780 4.968436 5.537280 6.819842 6.483126 6.081975 6.738716 6.637336 7.625533 1.093250 5.682445 4.683881 4.710717 4.853187 7.206282 7.274485 6.639455 6.911071 8.537675 0.000000 5.307473 7.571152 2.017653 3.234569 8.437277 5.604827 4.241654 4.537221 6.497306 5.035467 4.977059 6.672149 7.471575 5.853238 5.797738 6.176703 7.757216 8.540839 1.090140 6.199450 5.652414 5.033703 6.190604 7.651003 6.488944 6.406262 8.162163 9.454355 1.786922 0.000000 4.814062 8.316420 2.090026 2.603496 8.237342 4.863840 3.786218 4.561296 6.014743 5.029304 5.381941 6.271047 7.126363 6.141653 6.433871 6.745388 7.532789 8.390235 1.093318 5.383155 4.643775 5.458894 5.694855 7.272583 6.728790 7.202504 7.992320 9.392662 1.793245 1.786912 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327287 0.2470315 0.1785197 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= 520 520 520 520 520 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 1603.3554526932 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 -0.0329221280 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 1605.0070022063 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 -0.0330336489 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 1607.0246483513 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 -0.0331144022 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 1607.8188548432 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 -0.0330830266 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 1609.4049287418 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 -0.0331387161 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 1610.3096968358 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 -0.0331668280 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 1610.2607637123 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 -0.0331713370 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 1610.0498208542 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 -0.0331673791 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 1610.2534176327 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 -0.0331880894 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 1610.6363401460 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 -0.0332325010 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 1610.2479335941 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 -0.0331953713 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 1610.1365889686 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 -0.0331957155 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 1610.3996766419 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 -0.0332147748 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 1610.1950317930 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 -0.0331977035 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 1610.1876139374 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 -0.0331971328 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 1610.3260579694 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 -0.0332086159 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 1610.1880966593 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 -0.0331978223 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= 1.31D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.88D-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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63999174089 -1645.82303749451 -0.183045753626 -1646.03404452070 -0.211007026189 -1646.04715396929 -0.013109448591 -1646.05490785484 -0.007753885548 -1646.05538997908 -0.000482124239 -1646.05542372001 -0.000033740929 -1646.05542768101 -0.000003960997 -1646.05542799381 -0.000000312803 -1646.05542801118 -0.000000017365 -1646.05542801435 -0.000000003170 -1646.05542801448 -0.000000000134 -1646.05542801449 -0.000000000013 -1646.05542801463 -0.000000000133 -1646.05542801440 0.000000000225 -1646.05542801 15 1.641330365830e+03 -7.111122400522e+03 2.206339350740e+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. -7.46291996e-01 9.83339536e-01 -8.02210738e-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 0.000222697 -0.012595715 0.009710559 -0.014340244 0.005387011 -0.002265893 -0.015183337 -0.004284588 -0.012315127 0.017644436 0.000009826 0.008753007 -0.005761746 0.010191610 0.005150680 0.002684437 -0.001543171 0.004438791 -0.002107535 0.007988085 0.006234703 0.001251033 -0.000107494 -0.001472142 0.001175589 -0.000998931 0.000840259 -0.001161135 0.005800499 -0.003281527 0.003285374 0.003300992 -0.003144418 0.002984081 -0.003458535 -0.002225917 -0.005350277 -0.005521899 0.006443733 -0.004355574 -0.002076619 0.001764642 0.000745674 0.003625583 -0.003081113 0.007223420 -0.002831060 0.001448278 0.002905304 0.000125890 -0.003257960 0.005471104 0.005941075 -0.006697905 0.003284197 -0.011881815 -0.007189864 -0.001324853 0.000156709 0.000170593 0.000806352 -0.000728553 -0.000520804 0.001242153 -0.000046911 0.000239341 0.000020731 -0.001082109 -0.000199692 -0.000627192 -0.000879185 0.000448882 -0.000334054 -0.000159510 0.000331788 -0.000651256 0.000749770 -0.000500402 0.001050465 0.000391951 -0.001065255 0.000319488 0.001324917 -0.000531685 0.001223510 0.002415027 -0.000062515 -0.001930503 0.000413410 -0.000832496 -0.000412339 0.000373739 0.002669458 0.017644436 0.004939904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05905634967 -1646.05917945776 -0.000123108091 -1646.05917710496 0.000002352800 -1646.05918173003 -0.000004625068 -1646.05918178003 -0.000000050001 -1646.05918180154 -0.000000021518 -1646.05918180554 -0.000000003995 -1646.05918180571 -0.000000000175 -1646.05918180573 -0.000000000016 -1646.05918180584 -0.000000000113 -1646.05918180573 0.000000000110 -1646.05918181 11 1.640793599625e+03 -7.096328418736e+03 2.199313060593e+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) PT106046.600S Thu Nov 25 03:31:37 2021 -1.07698131e+00 9.58451763e-01 -9.17663291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0591818 4.941E-9 5.355E-6 3.0801027,-5.7949552,2.7148525,1.7555811,-5.6799706,-3.4958285 C01 [X(C14H12Cl2N2O1)] 1.3527762 -0.5239247 -0.9033957 0.000008981 -0.000006287 0.000001053 -0.000003850 -0.000012219 0.000007614 0.000001011 -0.000005046 -0.000006635 0.000008808 0.000005863 0.000005074 -0.000011334 0.000007179 0.000003417 0.000003347 0.000001519 -0.000002238 0.000005752 -0.000000928 -0.000002532 -0.000001372 -0.000001666 -0.000001680 -0.000000196 0.000006424 -0.000002028 0.000001291 -0.000007180 0.000003239 -0.000002805 -0.000001995 0.000003772 -0.000001867 0.000007250 -0.000002714 0.000000366 -0.000005756 0.000004040 0.000005680 -0.000007732 0.000002163 -0.000001243 -0.000005823 0.000003519 -0.000003443 -0.000008168 0.000006141 -0.000008122 0.000006787 -0.000000701 -0.000004630 0.000003721 -0.000005155 0.000005405 0.000005978 -0.000005612 0.000002801 0.000000285 -0.000002023 0.000003562 0.000004797 -0.000004600 -0.000003650 -0.000000202 0.000000868 -0.000002091 0.000008102 -0.000003215 -0.000002255 -0.000001285 0.000000382 0.000002930 -0.000011798 0.000005301 -0.000007357 -0.000004848 0.000004583 -0.000008575 0.000010217 -0.000002013 -0.000011821 0.000005192 0.000001860 0.000006584 0.000004330 -0.000003548 0.000007986 0.000001587 -0.000004288 0.000010108 0.000001700 -0.000004045 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-CIBELES2-316 PAULAPLA Optimization pyrifenox_Z CONF25 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_Z CONF25 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_Z/water/CONF25/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 1.762 1.762 1.4054 1.435 1.2788 1.3405 1.3412 1.5113 1.5135 1.0943 1.0912 1.4906 1.3953 1.3979 1.3955 1.3959 1.391 1.3907 1.083 1.3909 1.0848 1.0859 1.3899 1.0814 1.3905 1.082 1.3923 1.0834 1.085 1.0932 1.0901 1.0933 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 31 109.7247 112.4041 117.2146 111.2769 108.2072 108.8957 109.6137 110.5656 108.1982 117.9709 124.0205 117.9979 121.7925 120.0796 118.0873 121.3816 120.9538 117.6048 119.666 118.2596 122.0739 121.3011 119.1154 119.5824 119.0917 120.1459 120.7621 124.1294 116.3692 119.5013 117.9589 120.8461 121.195 118.6558 120.5612 120.7825 118.6715 119.4057 121.9228 118.6678 121.1913 120.1408 123.2907 116.4532 120.256 110.7963 105.2558 110.7869 109.8531 110.1933 109.8471 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 -178.7651 -61.2256 -179.9196 61.3985 179.662 -1.5591 0.0801 -179.8499 -0.1917 179.8783 117.1543 -61.6995 -122.3612 58.785 -4.9689 176.1773 -81.5574 95.5622 158.7904 -24.09 39.5937 -143.2866 93.7325 -88.6306 -87.4889 90.148 -2.6188 177.6248 179.699 -0.0574 -177.7295 1.8762 -0.0061 179.5996 177.4462 -2.3558 0.2335 -179.5684 -177.3308 2.5971 -0.1056 179.8223 -179.7643 0.2176 -0.0046 179.9773 0.1288 179.8684 -179.4751 0.2645 -0.338 179.7609 179.4627 -0.4384 -179.8148 0.1339 0.2034 -179.8479 179.753 -0.1953 0.014 -179.9344 0.3261 -179.7465 -179.7717 0.1557 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. 0.00190 0.00288 0.00404 0.00431 0.01256 0.01438 0.01529 0.01671 0.01699 0.01752 0.01867 0.02073 0.02256 0.02434 0.02455 0.02505 0.02770 0.02783 0.02952 0.02984 0.03116 0.03509 0.03845 0.04611 0.05216 0.05932 0.08224 0.08287 0.08336 0.10762 0.11279 0.11759 0.11864 0.11984 0.12348 0.12789 0.12975 0.13313 0.15212 0.15354 0.16299 0.17532 0.17730 0.17856 0.18357 0.18476 0.18562 0.19399 0.19423 0.20509 0.21289 0.21683 0.22336 0.22801 0.24865 0.25352 0.27652 0.28423 0.29764 0.30614 0.31806 0.32883 0.33171 0.33611 0.34027 0.34268 0.34509 0.35184 0.35391 0.35668 0.35954 0.36093 0.36317 0.36478 0.36500 0.41594 0.41742 0.42883 0.43022 0.46337 0.46715 0.46788 0.47592 0.48952 0.50557 0.53513 0.93209 Angle between quadratic step and forces= 71.47 degrees. 1 2 0.00017685 0.00000005 0.00000005 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 3.32977 3.32979 2.65588 2.71178 2.41651 2.53315 2.53453 2.85602 2.86017 2.06786 2.06206 2.81688 2.63674 2.64165 2.63704 2.63784 2.62856 2.62806 2.04653 2.62836 2.04996 2.05198 2.62646 2.04356 2.62763 2.04476 2.63106 2.04730 2.05030 2.06594 2.06007 2.06607 1.91506 1.96182 2.04578 1.94215 1.88857 1.90059 1.91312 1.92973 1.88842 2.05898 2.16457 2.05945 2.12568 2.09578 2.06101 2.11851 2.11104 2.05259 2.08857 2.06402 2.13059 2.11710 2.07896 2.08711 2.07854 2.09694 2.10770 2.16647 2.03103 2.08569 2.05877 2.10916 2.11525 2.07093 2.10419 2.10805 2.07121 2.08402 2.12795 2.07114 2.11519 2.09685 2.15183 2.03249 2.09886 1.93376 1.83706 1.93360 1.91730 1.92324 1.91719 -3.12004 -1.06859 -3.14019 1.07161 3.13569 -0.02721 0.00140 -3.13897 -0.00335 3.13947 2.04473 -1.07686 -2.13561 1.02599 -0.08672 3.07487 -1.42345 1.66788 2.77141 -0.42045 0.69104 -2.50082 1.63594 -1.54690 -1.52697 1.57338 -0.04571 3.10014 3.13634 -0.00100 -3.10197 0.03275 -0.00011 3.13460 3.09702 -0.04112 0.00408 -3.13406 -3.09501 0.04533 -0.00184 3.13849 -3.13748 0.00380 -0.00008 3.14120 0.00225 3.13930 -3.13243 0.00462 -0.00590 3.13742 3.13222 -0.00765 -3.13836 0.00234 0.00355 -3.13894 3.13728 -0.00341 0.00024 -3.14045 0.00569 -3.13717 -3.13761 0.00272 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 0.00001 -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 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0.00049 0.00006 0.00009 -0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 -0.00006 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 0.00001 -0.00000 0.00002 0.00000 3.32977 3.32979 2.65592 2.71177 2.41650 2.53316 2.53455 2.85602 2.86018 2.06786 2.06206 2.81689 2.63674 2.64164 2.63704 2.63784 2.62856 2.62805 2.04653 2.62836 2.04996 2.05198 2.62646 2.04356 2.62763 2.04477 2.63106 2.04730 2.05030 2.06594 2.06007 2.06608 1.91506 1.96181 2.04577 1.94217 1.88856 1.90058 1.91311 1.92973 1.88843 2.05898 2.16457 2.05945 2.12566 2.09579 2.06102 2.11852 2.11103 2.05259 2.08857 2.06403 2.13058 2.11710 2.07895 2.08711 2.07854 2.09694 2.10770 2.16647 2.03102 2.08569 2.05878 2.10916 2.11525 2.07093 2.10420 2.10805 2.07121 2.08403 2.12795 2.07115 2.11519 2.09685 2.15183 2.03248 2.09887 1.93377 1.83707 1.93360 1.91729 1.92323 1.91720 -3.11996 -1.06809 -3.13970 1.07209 3.13575 -0.02712 0.00138 -3.13896 -0.00335 3.13948 2.04470 -1.07692 -2.13564 1.02593 -0.08675 3.07481 -1.42345 1.66789 2.77142 -0.42043 0.69104 -2.50081 1.63593 -1.54693 -1.52695 1.57338 -0.04572 3.10012 3.13635 -0.00100 -3.10195 0.03278 -0.00012 3.13461 3.09702 -0.04112 0.00406 -3.13408 -3.09499 0.04530 -0.00181 3.13849 -3.13749 0.00378 -0.00008 3.14119 0.00226 3.13931 -3.13244 0.00461 -0.00590 3.13742 3.13221 -0.00766 -3.13837 0.00234 0.00355 -3.13893 3.13728 -0.00341 0.00024 -3.14046 0.00570 -3.13717 -3.13759 0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001100 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.342354e-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 1.762 1.762 1.4054 1.435 1.2788 1.3405 1.3412 1.5113 1.5135 1.0943 1.0912 1.4906 1.3953 1.3979 1.3955 1.3959 1.391 1.3907 1.083 1.3909 1.0848 1.0859 1.3899 1.0814 1.3905 1.082 1.3923 1.0834 1.085 1.0932 1.0901 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.7247 112.4041 117.2146 111.2769 108.2072 108.8957 109.6137 110.5656 108.1982 117.9709 124.0205 117.9979 121.7925 120.0796 118.0873 121.3816 120.9538 117.6048 119.666 118.2596 122.0739 121.3011 119.1154 119.5824 119.0917 120.1459 120.7621 124.1294 116.3692 119.5013 117.9589 120.8461 121.195 118.6558 120.5612 120.7825 118.6715 119.4057 121.9228 118.6678 121.1913 120.1408 123.2907 116.4532 120.256 110.7963 105.2558 110.7869 109.8531 110.1933 109.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -178.7651 -61.2256 -179.9196 61.3985 179.662 -1.5591 0.0801 -179.8499 -0.1917 179.8783 117.1543 -61.6995 -122.3612 58.785 -4.9689 176.1773 -81.5574 95.5622 158.7904 -24.09 39.5937 -143.2866 93.7325 -88.6306 -87.4889 90.148 -2.6188 177.6248 179.699 -0.0574 -177.7295 1.8762 -0.0061 179.5996 177.4462 -2.3558 0.2335 -179.5684 -177.3308 2.5971 -0.1056 179.8223 -179.7643 0.2176 -0.0046 179.9773 0.1288 179.8684 -179.4751 0.2645 -0.338 179.7609 179.4627 -0.4384 -179.8148 0.1339 0.2034 -179.8479 179.753 -0.1953 0.014 -179.9344 0.3261 -179.7465 -179.7717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1610.1880966593 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 -0.0331978223 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.419143 0.000000 3.806901 6.434359 0.000000 3.638616 6.858881 1.405433 0.000000 6.287628 6.587680 6.519002 5.638843 0.000000 3.675553 6.843786 3.647681 2.394219 3.789146 0.000000 3.064807 6.035752 2.231689 1.278761 4.556176 1.511341 0.000000 2.735940 4.545923 2.649407 2.447480 4.465251 2.573185 1.490630 0.000000 4.821659 6.810890 4.555158 3.434523 2.417662 1.513538 2.497014 3.095277 0.000000 1.762039 4.004453 3.365746 3.368100 5.257219 3.415276 2.521982 1.395303 4.122402 0.000000 4.024988 4.016646 3.306470 3.312749 4.123652 3.415653 2.502972 1.397901 3.340788 2.395338 0.000000 6.012682 7.660197 4.920418 3.842290 2.797486 2.537280 3.269015 3.997503 1.395463 5.219907 3.942724 0.000000 5.050247 6.249477 5.489374 4.529371 1.340485 2.532320 3.386924 3.433513 1.395887 4.192762 3.461658 2.387682 0.000000 2.713022 2.717818 4.417816 4.645191 5.708989 4.652501 3.807973 2.437805 5.097619 1.390975 2.792617 6.171795 4.863423 0.000000 4.539629 2.728406 4.366675 4.599751 4.665743 4.648637 3.789680 2.430682 4.475439 2.777681 1.390707 5.116478 4.235552 2.430836 0.000000 4.000358 1.762048 4.811993 5.120502 5.422567 5.133478 4.273847 2.783887 5.217226 2.383129 2.392103 6.100423 4.857067 1.389863 1.390482 0.000000 7.112942 7.947215 6.065606 5.119945 2.405683 3.803087 4.484107 4.926127 2.401919 6.128942 4.536853 1.390871 2.718620 6.876809 5.479325 6.570063 0.000000 7.183700 7.421539 6.740994 5.855088 1.341218 4.249199 4.972501 5.081401 2.737294 6.100899 4.582263 2.393953 2.289148 6.633011 5.244049 6.231147 1.392296 0.000000 4.904585 7.695300 1.435013 2.322898 7.751242 4.716363 3.473668 4.082050 5.665975 4.727199 4.666717 5.823490 6.740365 5.747484 5.692635 6.147929 6.987191 7.834254 0.000000 3.154699 6.721061 4.242015 3.103233 3.978258 1.094264 2.124863 2.812936 2.144787 3.213698 3.830220 3.401553 2.645088 4.401083 4.872315 5.083730 4.533349 4.716540 5.361473 0.000000 4.288211 7.882658 3.864301 2.468173 4.520061 1.091196 2.131436 3.476533 2.154490 4.308706 4.336368 2.733148 3.357813 5.617174 5.635273 6.151375 4.088699 4.777380 4.650907 1.770295 0.000000 4.880210 4.871532 3.438475 3.326035 3.885972 3.458807 2.694215 2.144805 3.093558 3.377176 1.082975 3.311027 3.406736 3.875574 2.143350 3.375391 3.792076 4.027663 4.652530 4.123934 4.245627 0.000000 6.246384 8.290932 4.613498 3.512944 3.882265 2.751651 3.311648 4.314905 2.155122 5.591422 4.375573 1.084792 3.379897 6.661814 5.660649 6.662887 2.157482 3.386710 5.284627 3.758733 2.580102 3.678149 0.000000 4.449948 5.789808 5.643236 4.753321 2.066157 2.732446 3.509458 3.324388 2.149518 3.721315 3.569455 3.376662 1.085862 4.291428 4.154439 4.463740 3.804236 3.259560 6.965673 2.417521 3.662364 3.832233 4.286535 0.000000 2.848808 2.863526 5.197778 5.464332 6.543945 5.448790 4.676452 3.416420 5.992570 2.155635 3.874020 7.141851 5.688712 1.081405 3.412106 2.158269 7.862690 7.556280 6.446913 5.036725 6.376872 4.956976 7.637525 4.980348 0.000000 5.621649 2.873895 5.126632 5.401691 4.863753 5.447087 4.654901 3.410896 5.039496 3.859720 2.152938 5.472976 4.717621 3.409835 1.082043 2.155056 5.592386 5.281423 6.366592 5.757111 6.409915 2.475542 6.045250 4.770546 4.304944 0.000000 8.064585 8.765762 6.633860 5.745237 3.373060 4.693514 5.287787 5.794078 3.394894 7.061538 5.315622 2.160792 3.801231 7.808326 6.245394 7.425722 1.083383 2.151049 7.406765 5.503722 4.828660 4.441300 2.506812 4.886488 8.821986 6.242509 0.000000 8.175799 7.900189 7.708899 6.884543 2.067004 5.333317 6.016576 6.028222 3.821986 7.017860 5.383944 3.383400 3.259197 7.422151 5.873124 6.884187 2.153588 1.084974 8.788778 5.772712 5.849538 4.796165 4.294845 4.126170 8.330301 5.737885 2.482974 0.000000 5.748699 8.306477 2.090089 2.602228 7.728933 4.875889 3.797404 4.568619 5.643689 5.440780 4.968436 5.537280 6.819842 6.483126 6.081975 6.738716 6.637336 7.625533 1.093250 5.682445 4.683881 4.710717 4.853187 7.206282 7.274485 6.639455 6.911071 8.537675 0.000000 5.307473 7.571152 2.017653 3.234569 8.437277 5.604827 4.241654 4.537221 6.497306 5.035467 4.977059 6.672149 7.471575 5.853238 5.797738 6.176703 7.757216 8.540839 1.090140 6.199450 5.652414 5.033703 6.190604 7.651003 6.488944 6.406262 8.162163 9.454355 1.786922 0.000000 4.814062 8.316420 2.090026 2.603496 8.237342 4.863840 3.786218 4.561296 6.014743 5.029304 5.381941 6.271047 7.126363 6.141653 6.433871 6.745388 7.532789 8.390235 1.093318 5.383155 4.643775 5.458894 5.694855 7.272583 6.728790 7.202504 7.992320 9.392662 1.793245 1.786912 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327287 0.2470315 0.1785197 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= 1.31D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.88D-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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05918180555 -1646.05918181 1 1.640793599494e+03 -7.096328419805e+03 2.199313061793e+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. 9561 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= 2.48D+02 5.03D+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= 4.35D+01 8.12D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.75D-01 5.56D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.68D-03 3.31D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 5.61D-06 1.89D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.13D-08 8.69D-06. 47 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.85D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.75D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.078 -17.358 333.020 35.326 17.373 263.003 305.923 -22.218 351.322 43.575 22.980 288.657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54849S Thu Nov 25 04:09:57 2021 -1.07698136e+00 9.58451636e-01 -9.17663352e-01 2.90078045e+02 -1.73575081e+01 3.33020431e+02 3.53255881e+01 1.73732153e+01 2.63003460e+02 -9.8354 -7.4547 0.0022 0.0028 0.0032 6.8064 19.9810 22.5699 34.0206 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 19.5477 21.7993 34.0112 40.3092 60.7278 77.3556 122.0205 128.9756 165.8089 172.2584 178.7764 204.2389 241.0216 301.7005 328.0843 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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 25-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_Z/water/CONF25/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_Z CONF25 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 1610.1880966593 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 -0.0331978223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.419143 0.000000 3.806901 6.434359 0.000000 3.638616 6.858881 1.405433 0.000000 6.287628 6.587680 6.519002 5.638843 0.000000 3.675553 6.843786 3.647681 2.394219 3.789146 0.000000 3.064807 6.035752 2.231689 1.278761 4.556176 1.511341 0.000000 2.735940 4.545923 2.649407 2.447480 4.465251 2.573185 1.490630 0.000000 4.821659 6.810890 4.555158 3.434523 2.417662 1.513538 2.497014 3.095277 0.000000 1.762039 4.004453 3.365746 3.368100 5.257219 3.415276 2.521982 1.395303 4.122402 0.000000 4.024988 4.016646 3.306470 3.312749 4.123652 3.415653 2.502972 1.397901 3.340788 2.395338 0.000000 6.012682 7.660197 4.920418 3.842290 2.797486 2.537280 3.269015 3.997503 1.395463 5.219907 3.942724 0.000000 5.050247 6.249477 5.489374 4.529371 1.340485 2.532320 3.386924 3.433513 1.395887 4.192762 3.461658 2.387682 0.000000 2.713022 2.717818 4.417816 4.645191 5.708989 4.652501 3.807973 2.437805 5.097619 1.390975 2.792617 6.171795 4.863423 0.000000 4.539629 2.728406 4.366675 4.599751 4.665743 4.648637 3.789680 2.430682 4.475439 2.777681 1.390707 5.116478 4.235552 2.430836 0.000000 4.000358 1.762048 4.811993 5.120502 5.422567 5.133478 4.273847 2.783887 5.217226 2.383129 2.392103 6.100423 4.857067 1.389863 1.390482 0.000000 7.112942 7.947215 6.065606 5.119945 2.405683 3.803087 4.484107 4.926127 2.401919 6.128942 4.536853 1.390871 2.718620 6.876809 5.479325 6.570063 0.000000 7.183700 7.421539 6.740994 5.855088 1.341218 4.249199 4.972501 5.081401 2.737294 6.100899 4.582263 2.393953 2.289148 6.633011 5.244049 6.231147 1.392296 0.000000 4.904585 7.695300 1.435013 2.322898 7.751242 4.716363 3.473668 4.082050 5.665975 4.727199 4.666717 5.823490 6.740365 5.747484 5.692635 6.147929 6.987191 7.834254 0.000000 3.154699 6.721061 4.242015 3.103233 3.978258 1.094264 2.124863 2.812936 2.144787 3.213698 3.830220 3.401553 2.645088 4.401083 4.872315 5.083730 4.533349 4.716540 5.361473 0.000000 4.288211 7.882658 3.864301 2.468173 4.520061 1.091196 2.131436 3.476533 2.154490 4.308706 4.336368 2.733148 3.357813 5.617174 5.635273 6.151375 4.088699 4.777380 4.650907 1.770295 0.000000 4.880210 4.871532 3.438475 3.326035 3.885972 3.458807 2.694215 2.144805 3.093558 3.377176 1.082975 3.311027 3.406736 3.875574 2.143350 3.375391 3.792076 4.027663 4.652530 4.123934 4.245627 0.000000 6.246384 8.290932 4.613498 3.512944 3.882265 2.751651 3.311648 4.314905 2.155122 5.591422 4.375573 1.084792 3.379897 6.661814 5.660649 6.662887 2.157482 3.386710 5.284627 3.758733 2.580102 3.678149 0.000000 4.449948 5.789808 5.643236 4.753321 2.066157 2.732446 3.509458 3.324388 2.149518 3.721315 3.569455 3.376662 1.085862 4.291428 4.154439 4.463740 3.804236 3.259560 6.965673 2.417521 3.662364 3.832233 4.286535 0.000000 2.848808 2.863526 5.197778 5.464332 6.543945 5.448790 4.676452 3.416420 5.992570 2.155635 3.874020 7.141851 5.688712 1.081405 3.412106 2.158269 7.862690 7.556280 6.446913 5.036725 6.376872 4.956976 7.637525 4.980348 0.000000 5.621649 2.873895 5.126632 5.401691 4.863753 5.447087 4.654901 3.410896 5.039496 3.859720 2.152938 5.472976 4.717621 3.409835 1.082043 2.155056 5.592386 5.281423 6.366592 5.757111 6.409915 2.475542 6.045250 4.770546 4.304944 0.000000 8.064585 8.765762 6.633860 5.745237 3.373060 4.693514 5.287787 5.794078 3.394894 7.061538 5.315622 2.160792 3.801231 7.808326 6.245394 7.425722 1.083383 2.151049 7.406765 5.503722 4.828660 4.441300 2.506812 4.886488 8.821986 6.242509 0.000000 8.175799 7.900189 7.708899 6.884543 2.067004 5.333317 6.016576 6.028222 3.821986 7.017860 5.383944 3.383400 3.259197 7.422151 5.873124 6.884187 2.153588 1.084974 8.788778 5.772712 5.849538 4.796165 4.294845 4.126170 8.330301 5.737885 2.482974 0.000000 5.748699 8.306477 2.090089 2.602228 7.728933 4.875889 3.797404 4.568619 5.643689 5.440780 4.968436 5.537280 6.819842 6.483126 6.081975 6.738716 6.637336 7.625533 1.093250 5.682445 4.683881 4.710717 4.853187 7.206282 7.274485 6.639455 6.911071 8.537675 0.000000 5.307473 7.571152 2.017653 3.234569 8.437277 5.604827 4.241654 4.537221 6.497306 5.035467 4.977059 6.672149 7.471575 5.853238 5.797738 6.176703 7.757216 8.540839 1.090140 6.199450 5.652414 5.033703 6.190604 7.651003 6.488944 6.406262 8.162163 9.454355 1.786922 0.000000 4.814062 8.316420 2.090026 2.603496 8.237342 4.863840 3.786218 4.561296 6.014743 5.029304 5.381941 6.271047 7.126363 6.141653 6.433871 6.745388 7.532789 8.390235 1.093318 5.383155 4.643775 5.458894 5.694855 7.272583 6.728790 7.202504 7.992320 9.392662 1.793245 1.786912 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327287 0.2470315 0.1785197 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= 1.31D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.88D-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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05918180571 -1646.05918181 1 1.640793599434e+03 -7.096328419623e+03 2.199313061670e+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. PT835.500S Thu Nov 25 04:10:37 2021 GINC-CIBELES2-316 PAULAPLA 25-Nov-2021 0 Wavefunction pyrifenox_Z CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0591818 RMSD=2.476e-09 Dipole=1.3527762,-0.5239248,-0.9033957 Quadrupole=3.0801027,-5.7949548,2.7148522,1.7555811,-5.6799709,-3.495828 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.0086039371 -2.0042558288 2.0630567471 0 -4.2224526719 1.4242519392 -0.63576235 0 0.7797605729 -2.5761544379 -1.2486163617 0 1.7079281016 -2.0104959176 -0.3576743861 0 1.840888688 3.4815257013 0.9137686591 0 2.1332700845 -0.2819162648 1.2433822095 0 1.2404769541 -0.9854803419 0.2473554127 0 -0.12118004 -0.4267341351 0.0114060335 0 2.4270133034 1.1382722293 0.8102817649 0 -1.2135156158 -0.7957837374 0.7972020816 0 -0.3223864594 0.5302632772 -0.9874922975 0 3.4208678608 1.4211336169 -0.1275672905 0 1.6701453099 2.2071990351 1.2930299578 0 -2.4762256142 -0.24203776 0.6135188459 0 -1.5721390729 1.1026909406 -1.1984672884 0 -2.6319153529 0.7069036248 -0.3899699542 0 3.6147322323 2.7379589928 -0.5311872543 0 2.8021713331 3.7295446822 0.0119438878 0 1.3515708038 -3.7350395308 -1.8725389298 0 1.6242028114 -0.2727029316 2.2119791184 0 3.0591926964 -0.8492964947 1.3504174261 0 0.5154643139 0.8337948236 -1.6028854832 0 4.0288264117 0.6205936089 -0.535360989 0 0.8866770512 2.0216886927 2.0216310991 0 -3.3092532143 -0.5429913043 1.2339447628 0 -1.7139218505 1.8440286155 -1.9737948043 0 4.3789555538 2.9964443103 -1.254282098 0 2.9283199911 4.7646562991 -0.2877206618 0 2.2423418164 -3.4669543079 -2.4468662282 0 0.5782766471 -4.11100321 -2.5426675766 0 1.5981482345 -4.4954176833 -1.1266371251 Gaussian 16 25-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_Z/water/CONF25/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_Z CONF25 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 1610.1880966593 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 -0.0331978223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.419143 0.000000 3.806901 6.434359 0.000000 3.638616 6.858881 1.405433 0.000000 6.287628 6.587680 6.519002 5.638843 0.000000 3.675553 6.843786 3.647681 2.394219 3.789146 0.000000 3.064807 6.035752 2.231689 1.278761 4.556176 1.511341 0.000000 2.735940 4.545923 2.649407 2.447480 4.465251 2.573185 1.490630 0.000000 4.821659 6.810890 4.555158 3.434523 2.417662 1.513538 2.497014 3.095277 0.000000 1.762039 4.004453 3.365746 3.368100 5.257219 3.415276 2.521982 1.395303 4.122402 0.000000 4.024988 4.016646 3.306470 3.312749 4.123652 3.415653 2.502972 1.397901 3.340788 2.395338 0.000000 6.012682 7.660197 4.920418 3.842290 2.797486 2.537280 3.269015 3.997503 1.395463 5.219907 3.942724 0.000000 5.050247 6.249477 5.489374 4.529371 1.340485 2.532320 3.386924 3.433513 1.395887 4.192762 3.461658 2.387682 0.000000 2.713022 2.717818 4.417816 4.645191 5.708989 4.652501 3.807973 2.437805 5.097619 1.390975 2.792617 6.171795 4.863423 0.000000 4.539629 2.728406 4.366675 4.599751 4.665743 4.648637 3.789680 2.430682 4.475439 2.777681 1.390707 5.116478 4.235552 2.430836 0.000000 4.000358 1.762048 4.811993 5.120502 5.422567 5.133478 4.273847 2.783887 5.217226 2.383129 2.392103 6.100423 4.857067 1.389863 1.390482 0.000000 7.112942 7.947215 6.065606 5.119945 2.405683 3.803087 4.484107 4.926127 2.401919 6.128942 4.536853 1.390871 2.718620 6.876809 5.479325 6.570063 0.000000 7.183700 7.421539 6.740994 5.855088 1.341218 4.249199 4.972501 5.081401 2.737294 6.100899 4.582263 2.393953 2.289148 6.633011 5.244049 6.231147 1.392296 0.000000 4.904585 7.695300 1.435013 2.322898 7.751242 4.716363 3.473668 4.082050 5.665975 4.727199 4.666717 5.823490 6.740365 5.747484 5.692635 6.147929 6.987191 7.834254 0.000000 3.154699 6.721061 4.242015 3.103233 3.978258 1.094264 2.124863 2.812936 2.144787 3.213698 3.830220 3.401553 2.645088 4.401083 4.872315 5.083730 4.533349 4.716540 5.361473 0.000000 4.288211 7.882658 3.864301 2.468173 4.520061 1.091196 2.131436 3.476533 2.154490 4.308706 4.336368 2.733148 3.357813 5.617174 5.635273 6.151375 4.088699 4.777380 4.650907 1.770295 0.000000 4.880210 4.871532 3.438475 3.326035 3.885972 3.458807 2.694215 2.144805 3.093558 3.377176 1.082975 3.311027 3.406736 3.875574 2.143350 3.375391 3.792076 4.027663 4.652530 4.123934 4.245627 0.000000 6.246384 8.290932 4.613498 3.512944 3.882265 2.751651 3.311648 4.314905 2.155122 5.591422 4.375573 1.084792 3.379897 6.661814 5.660649 6.662887 2.157482 3.386710 5.284627 3.758733 2.580102 3.678149 0.000000 4.449948 5.789808 5.643236 4.753321 2.066157 2.732446 3.509458 3.324388 2.149518 3.721315 3.569455 3.376662 1.085862 4.291428 4.154439 4.463740 3.804236 3.259560 6.965673 2.417521 3.662364 3.832233 4.286535 0.000000 2.848808 2.863526 5.197778 5.464332 6.543945 5.448790 4.676452 3.416420 5.992570 2.155635 3.874020 7.141851 5.688712 1.081405 3.412106 2.158269 7.862690 7.556280 6.446913 5.036725 6.376872 4.956976 7.637525 4.980348 0.000000 5.621649 2.873895 5.126632 5.401691 4.863753 5.447087 4.654901 3.410896 5.039496 3.859720 2.152938 5.472976 4.717621 3.409835 1.082043 2.155056 5.592386 5.281423 6.366592 5.757111 6.409915 2.475542 6.045250 4.770546 4.304944 0.000000 8.064585 8.765762 6.633860 5.745237 3.373060 4.693514 5.287787 5.794078 3.394894 7.061538 5.315622 2.160792 3.801231 7.808326 6.245394 7.425722 1.083383 2.151049 7.406765 5.503722 4.828660 4.441300 2.506812 4.886488 8.821986 6.242509 0.000000 8.175799 7.900189 7.708899 6.884543 2.067004 5.333317 6.016576 6.028222 3.821986 7.017860 5.383944 3.383400 3.259197 7.422151 5.873124 6.884187 2.153588 1.084974 8.788778 5.772712 5.849538 4.796165 4.294845 4.126170 8.330301 5.737885 2.482974 0.000000 5.748699 8.306477 2.090089 2.602228 7.728933 4.875889 3.797404 4.568619 5.643689 5.440780 4.968436 5.537280 6.819842 6.483126 6.081975 6.738716 6.637336 7.625533 1.093250 5.682445 4.683881 4.710717 4.853187 7.206282 7.274485 6.639455 6.911071 8.537675 0.000000 5.307473 7.571152 2.017653 3.234569 8.437277 5.604827 4.241654 4.537221 6.497306 5.035467 4.977059 6.672149 7.471575 5.853238 5.797738 6.176703 7.757216 8.540839 1.090140 6.199450 5.652414 5.033703 6.190604 7.651003 6.488944 6.406262 8.162163 9.454355 1.786922 0.000000 4.814062 8.316420 2.090026 2.603496 8.237342 4.863840 3.786218 4.561296 6.014743 5.029304 5.381941 6.271047 7.126363 6.141653 6.433871 6.745388 7.532789 8.390235 1.093318 5.383155 4.643775 5.458894 5.694855 7.272583 6.728790 7.202504 7.992320 9.392662 1.793245 1.786912 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327287 0.2470315 0.1785197 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= 1.31D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.88D-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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05918180571 -1646.05918181 1 1.640793599434e+03 -7.096328419623e+03 2.199313061670e+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 4.9223 251.88 0.0052 0.000 73 77 0.52225 73 80 -0.26532 74 77 0.23447 75 77 0.21576 76 77 -0.14005 -1645.87829182 2 Singlet-A 5.0186 247.05 0.0046 0.000 72 77 -0.13617 72 78 0.19673 72 80 -0.16997 74 77 -0.15371 74 78 0.17220 74 80 -0.14958 75 77 0.20695 75 78 0.22164 75 80 0.14121 76 77 0.22243 76 78 0.33603 76 80 0.18347 3 Singlet-A 5.1991 238.47 0.0181 0.000 71 79 0.10343 73 77 -0.13025 74 77 -0.18234 74 78 -0.12737 74 80 0.11538 75 77 0.35025 75 78 -0.27842 76 77 -0.32805 76 78 0.23101 4 Singlet-A 5.2307 237.03 0.0357 0.000 73 78 0.13221 73 79 0.35541 73 82 0.13473 74 77 -0.12870 74 78 0.13557 74 79 0.12364 75 77 0.23403 75 78 0.29179 76 77 -0.21934 76 78 -0.23424 5 Singlet-A 5.2553 235.92 0.0119 0.000 73 78 0.20335 73 79 0.31809 73 82 0.12365 74 77 0.17626 74 79 0.15967 75 78 -0.27450 75 79 0.22508 76 78 0.25868 76 79 -0.18445 6 Singlet-A 5.3124 233.39 0.0274 0.000 71 79 -0.10585 72 77 -0.17321 73 77 -0.18233 74 77 0.38428 75 77 0.11595 75 78 0.12532 75 79 -0.16753 75 80 0.25332 76 77 -0.20253 76 79 -0.22933 76 80 -0.12173 7 Singlet-A 5.3268 232.75 0.0040 0.000 74 77 0.21506 75 77 0.27515 75 79 0.23899 76 77 0.27564 76 79 0.40514 76 80 -0.17120 8 Singlet-A 5.3918 229.95 0.0391 0.000 75 77 0.29252 75 78 -0.20161 75 79 -0.23926 75 80 -0.14039 76 77 0.34580 76 78 -0.20793 76 79 -0.27414 76 80 -0.16087 9 Singlet-A 5.4697 226.67 0.0265 0.000 73 77 0.20018 74 77 -0.14993 74 79 0.10818 74 80 0.11464 75 77 -0.16038 75 79 -0.23145 75 80 0.39687 76 79 0.14475 76 80 -0.35342 10 Singlet-A 5.5230 224.49 0.1118 0.000 74 77 0.19566 74 78 0.44699 74 79 0.12253 74 80 0.15272 75 78 -0.17172 75 79 -0.22279 76 79 0.20636 76 80 0.19522 PT26034.700S Thu Nov 25 04:28:50 2021 GINC-CIBELES2-316 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0591818 RMSD=1.741e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.0086039371 -2.0042558288 2.0630567471 0 -4.2224526719 1.4242519392 -0.63576235 0 0.7797605729 -2.5761544379 -1.2486163617 0 1.7079281016 -2.0104959176 -0.3576743861 0 1.840888688 3.4815257013 0.9137686591 0 2.1332700845 -0.2819162648 1.2433822095 0 1.2404769541 -0.9854803419 0.2473554127 0 -0.12118004 -0.4267341351 0.0114060335 0 2.4270133034 1.1382722293 0.8102817649 0 -1.2135156158 -0.7957837374 0.7972020816 0 -0.3223864594 0.5302632772 -0.9874922975 0 3.4208678608 1.4211336169 -0.1275672905 0 1.6701453099 2.2071990351 1.2930299578 0 -2.4762256142 -0.24203776 0.6135188459 0 -1.5721390729 1.1026909406 -1.1984672884 0 -2.6319153529 0.7069036248 -0.3899699542 0 3.6147322323 2.7379589928 -0.5311872543 0 2.8021713331 3.7295446822 0.0119438878 0 1.3515708038 -3.7350395308 -1.8725389298 0 1.6242028114 -0.2727029316 2.2119791184 0 3.0591926964 -0.8492964947 1.3504174261 0 0.5154643139 0.8337948236 -1.6028854832 0 4.0288264117 0.6205936089 -0.535360989 0 0.8866770512 2.0216886927 2.0216310991 0 -3.3092532143 -0.5429913043 1.2339447628 0 -1.7139218505 1.8440286155 -1.9737948043 0 4.3789555538 2.9964443103 -1.254282098 0 2.9283199911 4.7646562991 -0.2877206618 0 2.2423418164 -3.4669543079 -2.4468662282 0 0.5782766471 -4.11100321 -2.5426675766 0 1.5981482345 -4.4954176833 -1.1266371251 Gaussian 16 25-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_Z/water/CONF25/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_Z CONF25 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 1610.1880966593 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 -0.0331978223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.419143 0.000000 3.806901 6.434359 0.000000 3.638616 6.858881 1.405433 0.000000 6.287628 6.587680 6.519002 5.638843 0.000000 3.675553 6.843786 3.647681 2.394219 3.789146 0.000000 3.064807 6.035752 2.231689 1.278761 4.556176 1.511341 0.000000 2.735940 4.545923 2.649407 2.447480 4.465251 2.573185 1.490630 0.000000 4.821659 6.810890 4.555158 3.434523 2.417662 1.513538 2.497014 3.095277 0.000000 1.762039 4.004453 3.365746 3.368100 5.257219 3.415276 2.521982 1.395303 4.122402 0.000000 4.024988 4.016646 3.306470 3.312749 4.123652 3.415653 2.502972 1.397901 3.340788 2.395338 0.000000 6.012682 7.660197 4.920418 3.842290 2.797486 2.537280 3.269015 3.997503 1.395463 5.219907 3.942724 0.000000 5.050247 6.249477 5.489374 4.529371 1.340485 2.532320 3.386924 3.433513 1.395887 4.192762 3.461658 2.387682 0.000000 2.713022 2.717818 4.417816 4.645191 5.708989 4.652501 3.807973 2.437805 5.097619 1.390975 2.792617 6.171795 4.863423 0.000000 4.539629 2.728406 4.366675 4.599751 4.665743 4.648637 3.789680 2.430682 4.475439 2.777681 1.390707 5.116478 4.235552 2.430836 0.000000 4.000358 1.762048 4.811993 5.120502 5.422567 5.133478 4.273847 2.783887 5.217226 2.383129 2.392103 6.100423 4.857067 1.389863 1.390482 0.000000 7.112942 7.947215 6.065606 5.119945 2.405683 3.803087 4.484107 4.926127 2.401919 6.128942 4.536853 1.390871 2.718620 6.876809 5.479325 6.570063 0.000000 7.183700 7.421539 6.740994 5.855088 1.341218 4.249199 4.972501 5.081401 2.737294 6.100899 4.582263 2.393953 2.289148 6.633011 5.244049 6.231147 1.392296 0.000000 4.904585 7.695300 1.435013 2.322898 7.751242 4.716363 3.473668 4.082050 5.665975 4.727199 4.666717 5.823490 6.740365 5.747484 5.692635 6.147929 6.987191 7.834254 0.000000 3.154699 6.721061 4.242015 3.103233 3.978258 1.094264 2.124863 2.812936 2.144787 3.213698 3.830220 3.401553 2.645088 4.401083 4.872315 5.083730 4.533349 4.716540 5.361473 0.000000 4.288211 7.882658 3.864301 2.468173 4.520061 1.091196 2.131436 3.476533 2.154490 4.308706 4.336368 2.733148 3.357813 5.617174 5.635273 6.151375 4.088699 4.777380 4.650907 1.770295 0.000000 4.880210 4.871532 3.438475 3.326035 3.885972 3.458807 2.694215 2.144805 3.093558 3.377176 1.082975 3.311027 3.406736 3.875574 2.143350 3.375391 3.792076 4.027663 4.652530 4.123934 4.245627 0.000000 6.246384 8.290932 4.613498 3.512944 3.882265 2.751651 3.311648 4.314905 2.155122 5.591422 4.375573 1.084792 3.379897 6.661814 5.660649 6.662887 2.157482 3.386710 5.284627 3.758733 2.580102 3.678149 0.000000 4.449948 5.789808 5.643236 4.753321 2.066157 2.732446 3.509458 3.324388 2.149518 3.721315 3.569455 3.376662 1.085862 4.291428 4.154439 4.463740 3.804236 3.259560 6.965673 2.417521 3.662364 3.832233 4.286535 0.000000 2.848808 2.863526 5.197778 5.464332 6.543945 5.448790 4.676452 3.416420 5.992570 2.155635 3.874020 7.141851 5.688712 1.081405 3.412106 2.158269 7.862690 7.556280 6.446913 5.036725 6.376872 4.956976 7.637525 4.980348 0.000000 5.621649 2.873895 5.126632 5.401691 4.863753 5.447087 4.654901 3.410896 5.039496 3.859720 2.152938 5.472976 4.717621 3.409835 1.082043 2.155056 5.592386 5.281423 6.366592 5.757111 6.409915 2.475542 6.045250 4.770546 4.304944 0.000000 8.064585 8.765762 6.633860 5.745237 3.373060 4.693514 5.287787 5.794078 3.394894 7.061538 5.315622 2.160792 3.801231 7.808326 6.245394 7.425722 1.083383 2.151049 7.406765 5.503722 4.828660 4.441300 2.506812 4.886488 8.821986 6.242509 0.000000 8.175799 7.900189 7.708899 6.884543 2.067004 5.333317 6.016576 6.028222 3.821986 7.017860 5.383944 3.383400 3.259197 7.422151 5.873124 6.884187 2.153588 1.084974 8.788778 5.772712 5.849538 4.796165 4.294845 4.126170 8.330301 5.737885 2.482974 0.000000 5.748699 8.306477 2.090089 2.602228 7.728933 4.875889 3.797404 4.568619 5.643689 5.440780 4.968436 5.537280 6.819842 6.483126 6.081975 6.738716 6.637336 7.625533 1.093250 5.682445 4.683881 4.710717 4.853187 7.206282 7.274485 6.639455 6.911071 8.537675 0.000000 5.307473 7.571152 2.017653 3.234569 8.437277 5.604827 4.241654 4.537221 6.497306 5.035467 4.977059 6.672149 7.471575 5.853238 5.797738 6.176703 7.757216 8.540839 1.090140 6.199450 5.652414 5.033703 6.190604 7.651003 6.488944 6.406262 8.162163 9.454355 1.786922 0.000000 4.814062 8.316420 2.090026 2.603496 8.237342 4.863840 3.786218 4.561296 6.014743 5.029304 5.381941 6.271047 7.126363 6.141653 6.433871 6.745388 7.532789 8.390235 1.093318 5.383155 4.643775 5.458894 5.694855 7.272583 6.728790 7.202504 7.992320 9.392662 1.793245 1.786912 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327287 0.2470315 0.1785197 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= 1.09D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.01D-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= 973 973 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06268599530 -1646.11867233797 -0.055986342675 -1646.11863955620 0.000032781770 -1646.11901886514 -0.000379308943 -1646.11905130384 -0.000032438694 -1646.11905414324 -0.000002839405 -1646.11905439932 -0.000000256074 -1646.11905441683 -0.000000017513 -1646.11905441816 -0.000000001328 -1646.11905441837 -0.000000000214 -1646.11905441851 -0.000000000133 -1646.11905441828 0.000000000229 -1646.11905442 12 1.640525566061e+03 -7.096417795789e+03 2.199610598597e+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. PT24469.100S Thu Nov 25 04:45:54 2021 GINC-CIBELES2-316 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1190544 RMSD=5.349e-09 Dipole=1.3082281,-0.5049712,-0.885418 Quadrupole=2.942484,-5.749464,2.80698,1.9488285,-5.4330198,-3.3257314 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.0086039371 -2.0042558288 2.0630567471 0 -4.2224526719 1.4242519392 -0.63576235 0 0.7797605729 -2.5761544379 -1.2486163617 0 1.7079281016 -2.0104959176 -0.3576743861 0 1.840888688 3.4815257013 0.9137686591 0 2.1332700845 -0.2819162648 1.2433822095 0 1.2404769541 -0.9854803419 0.2473554127 0 -0.12118004 -0.4267341351 0.0114060335 0 2.4270133034 1.1382722293 0.8102817649 0 -1.2135156158 -0.7957837374 0.7972020816 0 -0.3223864594 0.5302632772 -0.9874922975 0 3.4208678608 1.4211336169 -0.1275672905 0 1.6701453099 2.2071990351 1.2930299578 0 -2.4762256142 -0.24203776 0.6135188459 0 -1.5721390729 1.1026909406 -1.1984672884 0 -2.6319153529 0.7069036248 -0.3899699542 0 3.6147322323 2.7379589928 -0.5311872543 0 2.8021713331 3.7295446822 0.0119438878 0 1.3515708038 -3.7350395308 -1.8725389298 0 1.6242028114 -0.2727029316 2.2119791184 0 3.0591926964 -0.8492964947 1.3504174261 0 0.5154643139 0.8337948236 -1.6028854832 0 4.0288264117 0.6205936089 -0.535360989 0 0.8866770512 2.0216886927 2.0216310991 0 -3.3092532143 -0.5429913043 1.2339447628 0 -1.7139218505 1.8440286155 -1.9737948043 0 4.3789555538 2.9964443103 -1.254282098 0 2.9283199911 4.7646562991 -0.2877206618 0 2.2423418164 -3.4669543079 -2.4468662282 0 0.5782766471 -4.11100321 -2.5426675766 0 1.5981482345 -4.4954176833 -1.1266371251