Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization pyrifenox_E CONF55 octanol EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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-2873827/Gau-8940.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873827/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF55/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_E CONF55 octanol 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 1.7297 1.7271 1.3591 1.4153 1.2708 1.3255 1.3278 1.51 1.5071 1.0906 1.0894 1.4797 1.3925 1.3923 1.3892 1.3927 1.3845 1.3845 1.082 1.3858 1.0823 1.0864 1.3855 1.0811 1.3849 1.0811 1.3856 1.0816 1.0842 1.0924 1.0886 1.0923 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 31 110.0791 113.1272 117.8534 109.5925 110.7439 109.7155 110.4339 109.3563 106.9541 125.3436 115.1114 119.2054 122.3711 119.9045 117.7164 122.4606 120.2871 117.2449 119.7168 118.2982 121.9535 121.632 119.0856 119.2787 119.1485 120.4846 120.3628 124.096 116.0584 119.8431 118.5163 120.5871 120.8941 118.8497 120.2534 120.8964 118.9798 119.6952 121.3246 118.6453 121.062 120.2927 123.0078 116.5728 120.4182 111.7623 106.2212 111.8391 108.8704 109.1585 108.879 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 -179.9997 -61.1657 -179.7745 61.564 -2.6751 -175.8962 0.3583 -179.0519 0.2272 179.8295 -78.0361 94.9305 44.0424 -142.991 161.8798 -25.1536 101.2009 -77.783 -21.0628 159.9533 -138.496 42.5201 -120.4242 60.6319 65.9088 -113.0352 3.9265 -178.1502 -177.1076 0.8156 178.1305 -1.1623 -0.862 179.8453 -179.0106 1.7237 0.0025 -179.2632 178.5663 -2.0445 -0.4693 178.9198 177.8282 -1.6017 -0.1233 -179.5533 0.2173 -179.5085 179.5087 -0.2171 0.5251 -179.4803 179.7917 -0.2137 179.6934 -0.5604 -0.8785 178.8677 -179.7405 0.5151 -0.0164 -179.7609 -0.6673 179.7451 179.3381 -0.2494 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 1597.8077061227 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= 1.12D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.83D-07 NBFU= 504 Berny optimization. local minimum Step number 26 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00427 0.00772 0.01170 0.01570 0.01622 0.01823 0.01899 0.02156 0.02195 0.02243 0.02262 0.02275 0.02281 0.02286 0.02288 0.02290 0.02310 0.02320 0.02392 0.02443 0.02630 0.03131 0.05411 0.06258 0.06568 0.09600 0.10273 0.10786 0.12959 0.14936 0.15718 0.15781 0.15977 0.15997 0.16000 0.16005 0.16015 0.16061 0.16557 0.17255 0.20441 0.21978 0.22431 0.22983 0.23274 0.23697 0.23976 0.24408 0.24956 0.25006 0.25481 0.26784 0.29490 0.30535 0.32364 0.32533 0.33254 0.34313 0.34551 0.34661 0.35049 0.35193 0.35328 0.35579 0.35603 0.35766 0.35824 0.35859 0.35954 0.37328 0.39709 0.40826 0.43339 0.44369 0.45241 0.45655 0.46814 0.47525 0.48066 0.48179 0.48698 0.50474 0.53862 0.56061 0.59127 0.81625 -1.89888357e-10 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 3.33155 3.32860 2.64360 2.70943 2.41770 2.52946 2.53135 2.86670 2.86484 2.05979 2.06074 2.81401 2.64374 2.64439 2.63947 2.64217 2.62762 2.62809 2.04684 2.62913 2.04830 2.05363 2.62791 2.04407 2.62646 2.04511 2.63218 2.04814 2.05211 2.06706 2.06120 2.06711 1.91053 1.97138 2.05093 1.91172 1.91642 1.90292 1.93022 1.91182 1.89043 2.19434 2.01437 2.06922 2.14304 2.08546 2.05379 2.12848 2.10368 2.05043 2.09534 2.05597 2.13140 2.12293 2.07229 2.08790 2.07852 2.09532 2.10933 2.16528 2.02910 2.08880 2.06224 2.10724 2.11366 2.07056 2.10530 2.10730 2.07306 2.08472 2.12539 2.07273 2.11327 2.09719 2.14845 2.03216 2.10257 1.93252 1.83887 1.93438 1.91817 1.92076 1.91767 -3.08841 -1.05388 -3.12693 1.08284 -0.02704 -3.05651 -0.00022 -3.13828 0.00344 -3.14053 -1.57895 1.44732 0.54388 -2.71304 2.61244 -0.64448 1.51383 -1.58967 -0.60067 2.57901 -2.68301 0.49667 -2.02747 1.16068 1.21773 -1.87731 0.08425 -3.09113 -3.10310 0.00471 3.09142 -0.03721 -0.00598 -3.13461 -3.10732 0.03082 -0.00271 3.13544 3.10509 -0.04015 -0.00008 3.13786 3.11175 -0.02113 0.00322 -3.12967 -0.00072 -3.13548 3.12780 -0.00696 0.00567 -3.13657 -3.13244 0.00850 3.13525 -0.01032 -0.01508 3.12253 -3.13647 0.00913 -0.00172 -3.13930 -0.00623 3.13783 3.13601 -0.00311 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 0.00001 0.00003 -0.00004 0.00005 0.00004 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00007 -0.00000 -0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00007 -0.00000 0.00006 -0.00003 0.00003 -0.00004 -0.00000 -0.00002 -0.00018 -0.00002 0.00019 0.00005 -0.00002 -0.00002 0.00010 -0.00010 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00010 0.00014 0.00013 0.00013 0.00003 0.00010 0.00009 0.00002 0.00003 -0.00002 0.00232 0.00223 0.00228 0.00220 0.00227 0.00218 0.00591 0.00564 0.00594 0.00566 0.00599 0.00571 -0.00116 -0.00117 -0.00107 -0.00108 0.00018 0.00009 0.00019 0.00010 -0.00008 0.00004 -0.00009 0.00002 -0.00015 -0.00003 0.00012 0.00024 0.00010 0.00018 -0.00017 -0.00009 -0.00012 -0.00010 -0.00004 -0.00002 0.00002 0.00005 -0.00010 -0.00007 -0.00002 0.00007 -0.00013 -0.00004 -0.00005 -0.00005 -0.00007 -0.00007 0.00006 0.00006 0.00002 0.00002 -0.00006 -0.00001 -0.00015 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00009 0.00001 0.00003 -0.00004 0.00005 0.00004 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00007 -0.00000 -0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00007 -0.00000 0.00006 -0.00003 0.00003 -0.00004 -0.00000 -0.00002 -0.00018 -0.00002 0.00019 0.00005 -0.00002 -0.00002 0.00010 -0.00010 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00010 0.00014 0.00013 0.00013 0.00003 0.00010 0.00009 0.00002 0.00003 -0.00002 0.00232 0.00223 0.00228 0.00220 0.00227 0.00218 0.00591 0.00564 0.00594 0.00566 0.00599 0.00571 -0.00116 -0.00117 -0.00107 -0.00108 0.00018 0.00009 0.00019 0.00010 -0.00008 0.00004 -0.00009 0.00002 -0.00015 -0.00003 0.00012 0.00024 0.00010 0.00018 -0.00017 -0.00009 -0.00012 -0.00010 -0.00004 -0.00002 0.00002 0.00005 -0.00010 -0.00007 -0.00002 0.00007 -0.00013 -0.00004 -0.00005 -0.00005 -0.00007 -0.00007 0.00006 0.00006 0.00002 0.00002 -0.00006 -0.00001 -0.00015 -0.00010 3.33157 3.32860 2.64351 2.70945 2.41774 2.52942 2.53140 2.86674 2.86486 2.05980 2.06072 2.81397 2.64377 2.64441 2.63941 2.64224 2.62761 2.62809 2.04683 2.62918 2.04828 2.05363 2.62791 2.04407 2.62647 2.04511 2.63214 2.04814 2.05210 2.06706 2.06120 2.06711 1.91056 1.97131 2.05093 1.91178 1.91639 1.90296 1.93018 1.91182 1.89041 2.19417 2.01435 2.06941 2.14309 2.08544 2.05377 2.12858 2.10358 2.05044 2.09537 2.05593 2.13141 2.12294 2.07227 2.08790 2.07853 2.09537 2.10928 2.16527 2.02912 2.08879 2.06226 2.10723 2.11366 2.07056 2.10530 2.10730 2.07307 2.08473 2.12538 2.07272 2.11326 2.09721 2.14846 2.03215 2.10257 1.93250 1.83887 1.93436 1.91818 1.92077 1.91768 -3.08831 -1.05375 -3.12679 1.08297 -0.02701 -3.05640 -0.00013 -3.13826 0.00346 -3.14056 -1.57663 1.44955 0.54616 -2.71084 2.61470 -0.64230 1.51975 -1.58404 -0.59473 2.58467 -2.67702 0.50238 -2.02863 1.15950 1.21666 -1.87839 0.08443 -3.09104 -3.10291 0.00481 3.09134 -0.03718 -0.00607 -3.13459 -3.10747 0.03079 -0.00259 3.13567 3.10519 -0.03998 -0.00024 3.13777 3.11163 -0.02124 0.00318 -3.12969 -0.00070 -3.13542 3.12770 -0.00702 0.00565 -3.13650 -3.13258 0.00845 3.13520 -0.01037 -0.01515 3.12247 -3.13641 0.00919 -0.00170 -3.13928 -0.00630 3.13782 3.13586 -0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.024512 0.005053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856072e-07 Optimization completed on the basis of negligible forces. -- 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 1.763 1.7614 1.3989 1.4338 1.2794 1.3385 1.3395 1.517 1.516 1.09 1.0905 1.4891 1.399 1.3993 1.3967 1.3982 1.3905 1.3907 1.0831 1.3913 1.0839 1.0867 1.3906 1.0817 1.3899 1.0822 1.3929 1.0838 1.0859 1.0938 1.0907 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.4655 112.9518 117.5099 109.5332 109.8027 109.0295 110.5935 109.5391 108.3134 125.7266 115.4149 118.5576 122.7872 119.488 117.6735 121.9529 120.5317 117.4811 120.0541 117.7984 122.1205 121.6347 118.7336 119.6276 119.0906 120.0533 120.8558 124.0617 116.2586 119.6794 118.1579 120.7362 121.1039 118.6344 120.6249 120.7396 118.7778 119.4459 121.7759 118.7585 121.0815 120.1599 123.0973 116.4343 120.4683 110.7251 105.3593 110.8319 109.9031 110.0517 109.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -176.9528 -60.383 -179.1596 62.0424 -1.5495 -175.1249 -0.0128 -179.8102 0.1971 -179.9393 -90.4671 82.9255 31.1619 -155.4456 149.6816 -36.9259 86.7364 -91.0815 -34.4159 147.7663 -153.725 28.4572 -116.1655 66.5019 69.7707 -107.5619 4.8271 -177.1087 -177.7947 0.2696 177.1254 -2.132 -0.3426 -179.6 -178.0364 1.7659 -0.1551 179.6472 177.9085 -2.3006 -0.0045 179.7864 178.2904 -1.2109 0.1844 -179.3169 -0.041 -179.6495 179.2099 -0.3986 0.325 -179.7125 -179.4757 0.4868 179.6365 -0.5915 -0.8641 178.9079 -179.7064 0.5231 -0.0984 -179.8689 -0.3572 179.7845 179.6799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0332368960 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 5.355353 0.000000 4.772502 7.969338 0.000000 3.926590 6.641293 1.359118 0.000000 6.475362 7.600769 5.175019 5.037726 0.000000 3.322237 6.837383 2.678873 2.472941 3.760394 0.000000 3.054065 5.989255 2.195230 1.270835 4.375371 1.510034 0.000000 2.705324 4.510157 3.551909 2.323953 4.727061 2.578839 1.479741 0.000000 4.707984 7.372232 3.141656 3.169496 2.401377 1.507054 2.465285 3.390109 0.000000 1.729703 3.968806 4.591756 3.423587 5.665334 3.260199 2.516945 1.392475 4.320750 0.000000 3.983694 3.977371 4.212259 2.963137 4.627678 3.593225 2.486478 1.392335 3.932175 2.383491 0.000000 5.861396 8.664726 3.164086 3.702399 2.775209 2.539390 3.414360 4.565328 1.389214 5.587224 5.024299 0.000000 5.159640 6.818589 4.288856 4.018268 1.325545 2.515563 3.181466 3.559712 1.392739 4.438931 3.731666 2.375107 0.000000 2.679417 2.687187 5.868411 4.618532 6.384821 4.543215 3.793184 2.428258 5.437440 1.384506 2.773422 6.754593 5.277025 0.000000 4.495503 2.696378 5.571062 4.281928 5.469727 4.788820 3.770345 2.424361 5.127763 2.766680 1.384522 6.288843 4.686937 2.415079 0.000000 3.964928 1.727064 6.260862 4.945844 6.278674 5.158334 4.262327 2.783122 5.757739 2.380751 2.384372 7.036849 5.362712 1.385486 1.384904 0.000000 7.085238 9.320069 4.309495 4.815508 2.384837 3.796547 4.574004 5.552234 2.392846 6.637106 5.742676 1.385787 2.701929 7.684223 6.914020 7.785430 0.000000 7.300373 8.798247 5.161795 5.349491 1.327765 4.231925 4.923151 5.572804 2.726721 6.621684 5.529301 2.383580 2.272580 7.475781 6.512459 7.407455 1.385643 0.000000 5.876532 8.773912 1.415335 2.274024 6.249818 4.092301 3.425674 4.594146 4.434653 5.649662 5.042837 4.223484 5.512153 6.842355 6.342681 7.123347 5.167321 6.084131 0.000000 3.603536 7.748691 2.500389 2.742157 4.529600 1.090593 2.153180 3.415857 2.146681 3.965748 4.525973 2.667877 3.392517 5.316209 5.750003 6.060887 4.037837 4.760479 3.857446 0.000000 2.791858 6.439759 3.705655 3.312559 3.995009 1.089370 2.139346 2.660781 2.132186 2.904930 3.763481 3.326623 2.699672 4.083872 4.738909 4.850634 4.464973 4.687693 5.110104 1.751858 0.000000 4.842508 4.829897 3.928454 2.842577 4.244739 3.752237 2.677457 2.138697 3.759510 3.365848 1.082010 4.633703 3.557318 3.855423 2.133759 3.364231 5.194010 4.985337 4.615080 4.652180 4.166674 0.000000 5.972279 9.281911 2.776420 3.662443 3.857487 2.768166 3.603443 4.952079 2.151020 5.928811 5.568986 1.082322 3.368661 7.198220 6.899376 7.599914 2.146651 3.371530 3.716425 2.469521 3.656599 5.204616 0.000000 4.645939 5.878114 4.772677 4.214442 2.050010 2.717529 3.187109 3.119513 2.150785 3.781232 3.252789 3.367826 1.086400 4.434475 3.984192 4.502063 3.787750 3.239342 6.033023 3.733524 2.545828 3.345600 4.281612 0.000000 2.817774 2.837965 6.713077 5.508754 7.250747 5.275901 4.662523 3.405666 6.266794 2.146861 3.854482 7.601008 6.124779 1.081129 3.396122 2.150955 8.569815 8.367555 7.696840 5.954881 4.674965 4.936489 8.006641 5.239136 0.000000 5.576530 2.853632 6.248343 5.004769 5.760480 5.645334 4.629198 3.400615 5.778660 3.847783 2.143355 6.849160 5.193839 3.396270 1.081111 2.150437 7.305281 6.778982 6.898321 6.630285 5.663268 2.458401 7.521152 4.541439 4.291946 0.000000 8.007371 10.354985 4.806481 5.517407 3.352370 4.687754 5.442096 6.513699 3.383187 7.626947 6.697606 2.153403 3.782810 8.710357 7.896676 8.810019 1.081643 2.145220 5.454834 4.756281 5.413124 6.077171 2.490975 4.868109 9.601580 8.251056 0.000000 8.347529 9.502942 6.127899 6.336895 2.055821 5.314994 5.963135 6.545546 3.810580 7.603803 6.367948 3.373680 3.240627 8.380145 7.259741 8.206217 2.148669 1.084205 6.943289 5.832912 5.742403 5.755179 4.279708 4.100925 9.277759 7.402858 2.480187 0.000000 6.441928 8.659074 2.083978 2.576776 6.151336 4.581662 3.763730 4.741086 4.686511 5.931145 4.880981 4.462731 5.565491 7.005213 6.128162 7.072503 5.187163 5.967374 1.092398 4.563531 5.608455 4.263980 4.145329 6.092301 7.937528 6.526158 5.454453 6.731367 0.000000 6.602991 9.787366 2.012232 3.188963 6.570413 4.555956 4.200792 5.496792 4.758075 6.531846 6.000410 4.246541 5.934039 7.781001 7.333605 8.114148 5.110256 6.202010 1.088619 4.128022 5.600104 5.536146 3.530292 6.588359 8.613629 7.888322 5.197890 7.008251 1.774168 0.000000 5.767882 8.771538 2.084844 2.580925 7.140177 4.605335 3.767135 4.781649 5.216465 5.663900 5.308447 5.163526 6.293125 6.812238 6.514816 7.168273 6.193291 7.079895 1.092323 4.316613 5.522724 5.028854 4.631150 6.687434 7.587580 7.113913 6.517547 7.970642 1.780369 1.774202 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4462984 0.1861899 0.1603021 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 5.413316 0.000000 4.815384 8.073516 0.000000 3.921695 6.713239 1.398934 0.000000 6.375205 7.222527 5.605151 5.348199 0.000000 3.438070 6.863770 2.711523 2.490920 3.787302 0.000000 3.102645 6.039870 2.233774 1.279393 4.495743 1.516991 0.000000 2.745139 4.552281 3.604500 2.342984 4.672989 2.584275 1.489111 0.000000 4.738737 7.165176 3.370543 3.289735 2.417221 1.516005 2.477378 3.282677 0.000000 1.762982 4.006412 4.638821 3.425444 5.493784 3.302579 2.535932 1.399009 4.223320 0.000000 4.029814 4.015819 4.285736 3.022114 4.530391 3.559014 2.495411 1.399349 3.739102 2.394545 0.000000 5.942037 8.274591 3.302888 3.660623 2.795441 2.547629 3.299466 4.315809 1.396748 5.427000 4.583284 0.000000 5.073393 6.614384 4.659713 4.314580 1.338530 2.531163 3.321363 3.563651 1.398176 4.323180 3.737006 2.389175 0.000000 2.707026 2.719352 5.928573 4.637441 6.101310 4.574555 3.817081 2.441162 5.286515 1.390476 2.788917 6.513990 5.090159 0.000000 4.541292 2.727880 5.650658 4.341176 5.233612 4.762635 3.786528 2.435934 4.899386 2.779084 1.390727 5.816602 4.591417 2.429235 0.000000 3.998542 1.761418 6.329270 4.982439 5.961028 5.154255 4.278706 2.790881 5.544614 2.385846 2.391324 6.653818 5.180797 1.390631 1.389864 0.000000 7.117279 8.785881 4.552265 4.852775 2.402542 3.811422 4.497143 5.288067 2.403365 6.423995 5.260894 1.391278 2.718487 7.355729 6.347077 7.296075 0.000000 7.256021 8.272173 5.536284 5.546253 1.339533 4.254801 4.948310 5.395509 2.740522 6.407457 5.200876 2.395939 2.289629 7.132904 6.052414 6.950655 1.392892 0.000000 5.857072 8.897436 1.433770 2.312899 6.835969 4.141513 3.469820 4.653388 4.722665 5.675236 5.163684 4.435698 5.991487 6.889903 6.467510 7.208905 5.534679 6.620836 0.000000 3.870447 7.850383 2.391415 2.691088 4.530847 1.089996 2.147026 3.457276 2.156109 4.104685 4.495912 2.722613 3.373548 5.447633 5.750023 6.124395 4.083935 4.783717 3.764069 0.000000 2.841681 6.533548 3.684224 3.294307 3.980529 1.090498 2.137573 2.701271 2.143195 2.957150 3.805204 3.392467 2.653988 4.146991 4.794241 4.909624 4.524274 4.714153 5.091061 1.767555 0.000000 4.886122 4.871594 4.003578 2.918505 4.260460 3.688269 2.675899 2.142117 3.562169 3.375559 1.083139 4.100611 3.667449 3.872025 2.143985 3.375076 4.640173 4.680341 4.772874 4.547327 4.190617 0.000000 6.116597 8.883826 2.671767 3.416910 3.879342 2.764099 3.383395 4.641825 2.154569 5.773469 5.034849 1.083914 3.380432 6.971648 6.362136 7.197681 2.158100 3.388170 3.654854 2.555080 3.745003 4.522655 0.000000 4.491010 5.880658 5.149878 4.586399 2.063920 2.730840 3.419703 3.302308 2.154199 3.740122 3.569456 3.380439 1.086732 4.350874 4.198603 4.531263 3.804878 3.259022 6.517615 3.688380 2.441373 3.803017 4.289958 0.000000 2.836412 2.864831 6.767855 5.518433 6.927745 5.323373 4.688610 3.419385 6.131898 2.154260 3.870532 7.414552 5.899768 1.081675 3.410497 2.158240 8.283543 8.025434 7.723651 6.127398 4.740478 4.953654 7.863501 5.059478 0.000000 5.623428 2.873089 6.339434 5.080815 5.520338 5.608286 4.648323 3.415656 5.530608 3.861304 2.153775 6.302932 5.117158 3.408737 1.082224 2.154200 6.639905 6.251840 7.056167 6.600446 5.719089 2.477519 6.888681 4.818041 4.303804 0.000000 8.066460 9.730685 4.985193 5.477187 3.371003 4.703157 5.319242 6.196718 3.396118 7.391986 6.116556 2.160390 3.801571 8.346520 7.221661 8.245585 1.083831 2.152160 5.757534 4.818506 5.491561 5.385419 2.506745 4.887553 9.296879 7.441325 0.000000 8.283852 8.888498 6.525509 6.547724 2.066087 5.339686 5.991770 6.359145 3.826108 7.365463 6.022920 3.387330 3.259347 7.992496 6.753194 7.692711 2.157158 1.085928 7.531658 5.857463 5.770261 5.445861 4.298865 4.123891 8.882234 6.812745 2.488059 0.000000 6.402064 8.758709 2.088588 2.585184 6.841821 4.636728 3.793802 4.780765 4.981893 5.931517 4.991541 4.595136 6.136600 7.025985 6.239524 7.135894 5.507229 6.550239 1.093843 4.460570 5.628107 4.430424 3.913681 6.711172 7.934607 6.678922 5.655285 7.378047 0.000000 6.607962 9.903259 2.018381 3.226652 7.189572 4.604521 4.243247 5.552652 5.075178 6.566643 6.099682 4.562423 6.417692 7.833269 7.439280 8.192314 5.603515 6.823724 1.090740 4.022639 5.576144 5.657971 3.609282 7.041885 8.651218 8.019983 5.669119 7.695677 1.788446 0.000000 5.655648 8.894870 2.089913 2.599975 7.628047 4.601587 3.775463 4.815390 5.435769 5.641550 5.440661 5.345252 6.674200 6.824558 6.655928 7.247917 6.515695 7.539072 1.093865 4.210834 5.416409 5.217208 4.610275 7.065166 7.566307 7.305882 6.805927 8.485409 1.792631 1.788147 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3945670 0.2009484 0.1631777 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 1583.8865293170 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 -0.0330104973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1585.0657473079 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 -0.0330372725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1585.3605512281 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 -0.0331313151 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1585.8525433220 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 -0.0330790477 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1587.0536507224 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 -0.0331255663 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.0287643893 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 -0.0331429700 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.7423019816 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 -0.0331466940 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1595.9363613872 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 -0.0332225190 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.6128969401 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 -0.0331035204 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.1777567458 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 -0.0331090025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.8633725231 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 -0.0330934310 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.7107370151 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 -0.0330887532 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.0337636084 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 -0.0330897388 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.0389390982 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 -0.0330774413 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.6522582303 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 -0.0330909782 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.5074191857 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 -0.0330923297 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.1685822041 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 -0.0330842446 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.7870018641 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 -0.0330887642 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.5699404509 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 -0.0330905941 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.0566182300 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 -0.0330826360 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.7797667041 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 -0.0330872063 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.6728239965 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 -0.0330878023 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.7830945777 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 -0.0330845981 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.8756797252 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 -0.0330805063 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.8335108147 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 -0.0330818525 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.40D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.64129939649 -1645.82437609104 -0.183076694549 -1646.04090966498 -0.216533573946 -1646.05367316201 -0.012763497030 -1646.06025550087 -0.006582338854 -1646.06079080230 -0.000535301436 -1646.06082972797 -0.000038925669 -1646.06083367726 -0.000003949288 -1646.06083405958 -0.000000382318 -1646.06083407990 -0.000000020321 -1646.06083408353 -0.000000003636 -1646.06083408382 -0.000000000281 -1646.06083408394 -0.000000000126 -1646.06083408388 0.000000000065 -1646.06083408379 0.000000000085 -1646.06083408 15 1.641321910568e+03 -7.071791004661e+03 2.186635158645e+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. 1.22282639e+00 -8.94119507e-01 3.00910965e-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 0.006115260 -0.006820913 -0.012722973 -0.014977421 -0.003896742 0.002408726 0.014830364 0.009253985 -0.007291804 -0.009500326 -0.009875771 0.009833937 -0.011121504 0.005964942 0.001668160 0.001727870 -0.000968192 -0.005389633 -0.008345416 0.001599386 -0.006119679 0.001696465 0.000467834 0.001093658 0.000824563 -0.000689661 -0.001168678 -0.003726391 0.002690608 0.004725693 0.001148488 0.003073350 0.004168094 0.005032857 -0.001479230 -0.001164176 -0.005407782 -0.007739997 -0.003249002 -0.002718990 -0.002957368 -0.003326848 -0.001064227 0.002104343 0.004416967 0.007444565 0.002059951 -0.001312653 0.004122867 0.002129208 0.001035432 0.004921559 0.007969655 0.003053033 0.009969710 -0.002829840 0.008478643 0.001353818 -0.000646004 0.001551565 -0.001302241 -0.000272059 0.000471118 0.000928535 0.000659391 0.000009730 0.000600667 -0.001349630 0.000083526 -0.000092243 -0.001148048 -0.000005700 -0.000223802 -0.000403498 -0.000325141 -0.000932052 0.000037990 0.000625283 0.001281888 0.000878216 0.000316333 0.000011429 0.001422845 0.000609790 -0.002271123 0.001318710 0.000490626 0.001044009 0.001292022 -0.001515822 -0.001371393 -0.001845481 -0.001448204 0.014977421 0.004747564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06413272035 -1646.06419570629 -0.000062985937 -1646.06419566036 0.000000045932 -1646.06419668727 -0.000001026915 -1646.06419672356 -0.000000036282 -1646.06419673007 -0.000000006517 -1646.06419673061 -0.000000000534 -1646.06419673059 0.000000000018 -1646.06419673068 -0.000000000094 -1646.06419673068 0.000000000006 -1646.06419673 10 1.640790564811e+03 -7.055383972577e+03 2.178729925199e+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) PT142412.200S Tue Nov 23 00:11:42 2021 1.30324593e+00 -7.76466179e-01 6.08315568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0641967 9.67E-9 2.286E-6 5.4978794,-6.8138731,1.3159937,5.7291176,3.3048475,5.3364088 C01 [X(C14H12Cl2N2O1)] 1.5467819 0.0805863 0.5218899 -0.000003365 0.000001328 0.000001662 -0.000001120 0.000001990 0.000006950 -0.000002723 -0.000001775 -0.000004619 0.000002750 0.000000121 -0.000002756 0.000001117 0.000000764 0.000000660 -0.000002983 0.000001234 0.000000913 0.000000590 -0.000000435 -0.000000067 -0.000001343 0.000001290 0.000003179 -0.000000096 -0.000001068 -0.000002267 -0.000002613 -0.000000453 0.000001997 0.000002930 0.000000999 0.000000170 0.000000015 -0.000000103 -0.000002069 -0.000000278 -0.000000920 0.000001169 -0.000001692 0.000000340 0.000002488 -0.000001399 0.000000324 0.000003522 0.000002475 0.000003191 0.000005918 0.000001536 -0.000000889 -0.000002407 0.000000837 -0.000000501 -0.000000191 0.000001779 -0.000002037 -0.000002405 -0.000001849 -0.000000971 -0.000002476 -0.000003070 -0.000000596 -0.000001276 0.000002018 0.000000445 0.000001651 0.000000268 -0.000001580 -0.000002826 -0.000001388 0.000001055 0.000001740 -0.000002837 0.000001552 0.000004879 0.000002760 0.000001574 0.000004222 0.000002130 -0.000000854 -0.000002815 0.000002219 0.000000139 -0.000000307 0.000002315 -0.000001408 -0.000004202 0.000000420 -0.000001502 -0.000005717 0.000000596 -0.000001253 -0.000004722 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-BELVIS10 PAULAPLA Optimization pyrifenox_E CONF55 octanol EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF55/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 1.763 1.7614 1.3989 1.4338 1.2794 1.3385 1.3395 1.517 1.516 1.09 1.0905 1.4891 1.399 1.3993 1.3967 1.3982 1.3905 1.3907 1.0831 1.3913 1.0839 1.0867 1.3906 1.0817 1.3899 1.0822 1.3929 1.0838 1.0859 1.0938 1.0907 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.4655 112.9518 117.5099 109.5332 109.8027 109.0295 110.5935 109.5391 108.3134 125.7266 115.4149 118.5576 122.7872 119.488 117.6735 121.9529 120.5317 117.4811 120.0541 117.7984 122.1205 121.6347 118.7336 119.6276 119.0906 120.0533 120.8558 124.0617 116.2586 119.6794 118.1579 120.7362 121.1039 118.6344 120.6249 120.7396 118.7778 119.4459 121.7759 118.7585 121.0815 120.1599 123.0973 116.4343 120.4683 110.7251 105.3593 110.8319 109.9031 110.0517 109.8741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -176.9528 -60.383 -179.1596 62.0424 -1.5495 -175.1249 -0.0128 -179.8102 0.1971 -179.9393 -90.4671 82.9255 31.1619 -155.4456 149.6816 -36.9259 86.7364 -91.0815 -34.4159 147.7663 -153.725 28.4572 -116.1655 66.5019 69.7707 -107.5619 4.8271 -177.1087 -177.7947 0.2696 177.1254 -2.132 -0.3426 -179.6 -178.0364 1.7659 -0.1551 179.6472 177.9085 -2.3006 -0.0045 179.7864 178.2904 -1.2109 0.1844 -179.3169 -0.041 -179.6495 179.2099 -0.3986 0.325 -179.7125 -179.4757 0.4868 179.6365 -0.5915 -0.8641 178.9079 -179.7064 0.5231 -0.0984 -179.8689 -0.3572 179.7845 179.6799 -0.1784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00431 0.00469 0.00552 0.01404 0.01474 0.01505 0.01681 0.01695 0.01725 0.01884 0.02023 0.02157 0.02402 0.02431 0.02475 0.02745 0.02776 0.02975 0.03003 0.03211 0.03468 0.03822 0.04870 0.05442 0.06179 0.07995 0.08374 0.08418 0.10806 0.11285 0.11767 0.11875 0.12275 0.12388 0.12857 0.12958 0.13292 0.15279 0.15455 0.16748 0.17559 0.17808 0.18188 0.18510 0.18545 0.18692 0.19127 0.19513 0.19775 0.20771 0.22398 0.22668 0.23833 0.24863 0.25333 0.27869 0.28566 0.29362 0.31272 0.32304 0.33064 0.33186 0.33827 0.34097 0.34496 0.34797 0.34974 0.35153 0.35813 0.35955 0.36072 0.36244 0.36468 0.37554 0.41654 0.41844 0.43163 0.43585 0.46253 0.46429 0.46747 0.47080 0.49175 0.50515 0.53762 0.72594 Angle between quadratic step and forces= 73.56 degrees. 1 2 0.00046376 0.00000010 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33155 3.32860 2.64360 2.70943 2.41770 2.52946 2.53135 2.86670 2.86484 2.05979 2.06074 2.81401 2.64374 2.64439 2.63947 2.64217 2.62762 2.62809 2.04684 2.62913 2.04830 2.05363 2.62791 2.04407 2.62646 2.04511 2.63218 2.04814 2.05211 2.06706 2.06120 2.06711 1.91053 1.97138 2.05093 1.91172 1.91642 1.90292 1.93022 1.91182 1.89043 2.19434 2.01437 2.06922 2.14304 2.08546 2.05379 2.12848 2.10368 2.05043 2.09534 2.05597 2.13140 2.12293 2.07229 2.08790 2.07852 2.09532 2.10933 2.16528 2.02910 2.08880 2.06224 2.10724 2.11366 2.07056 2.10530 2.10730 2.07306 2.08472 2.12539 2.07273 2.11327 2.09719 2.14845 2.03216 2.10257 1.93252 1.83887 1.93438 1.91817 1.92076 1.91767 -3.08841 -1.05388 -3.12693 1.08284 -0.02704 -3.05651 -0.00022 -3.13828 0.00344 -3.14053 -1.57895 1.44732 0.54388 -2.71304 2.61244 -0.64448 1.51383 -1.58967 -0.60067 2.57901 -2.68301 0.49667 -2.02747 1.16068 1.21773 -1.87731 0.08425 -3.09113 -3.10310 0.00471 3.09142 -0.03721 -0.00598 -3.13461 -3.10732 0.03082 -0.00271 3.13544 3.10509 -0.04015 -0.00008 3.13786 3.11175 -0.02113 0.00322 -3.12967 -0.00072 -3.13548 3.12780 -0.00696 0.00567 -3.13657 -3.13244 0.00850 3.13525 -0.01032 -0.01508 3.12253 -3.13647 0.00913 -0.00172 -3.13930 -0.00623 3.13783 3.13601 -0.00311 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 0.00011 0.00011 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00025 -0.00023 -0.00025 -0.00022 -0.00026 -0.00023 -0.00051 -0.00048 -0.00051 -0.00048 -0.00050 -0.00048 0.00014 0.00015 0.00012 0.00013 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 0.00011 0.00011 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00025 -0.00023 -0.00025 -0.00022 -0.00026 -0.00023 -0.00051 -0.00048 -0.00051 -0.00048 -0.00050 -0.00048 0.00014 0.00015 0.00012 0.00013 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 3.33155 3.32861 2.64360 2.70944 2.41770 2.52946 2.53135 2.86669 2.86483 2.05980 2.06075 2.81402 2.64375 2.64438 2.63948 2.64216 2.62762 2.62810 2.04684 2.62913 2.04830 2.05362 2.62791 2.04407 2.62646 2.04511 2.63219 2.04814 2.05211 2.06706 2.06120 2.06711 1.91053 1.97139 2.05094 1.91172 1.91642 1.90292 1.93022 1.91182 1.89042 2.19436 2.01438 2.06920 2.14302 2.08547 2.05380 2.12847 2.10368 2.05043 2.09533 2.05598 2.13140 2.12292 2.07230 2.08789 2.07852 2.09532 2.10934 2.16529 2.02909 2.08880 2.06224 2.10725 2.11366 2.07056 2.10530 2.10731 2.07306 2.08472 2.12540 2.07273 2.11327 2.09718 2.14845 2.03216 2.10257 1.93252 1.83886 1.93438 1.91817 1.92077 1.91767 -3.08840 -1.05377 -3.12682 1.08295 -0.02703 -3.05651 -0.00024 -3.13828 0.00344 -3.14054 -1.57920 1.44709 0.54363 -2.71326 2.61218 -0.64471 1.51333 -1.59015 -0.60118 2.57853 -2.68351 0.49620 -2.02733 1.16083 1.21785 -1.87718 0.08423 -3.09113 -3.10313 0.00469 3.09142 -0.03723 -0.00597 -3.13462 -3.10731 0.03081 -0.00273 3.13540 3.10509 -0.04017 -0.00005 3.13788 3.11178 -0.02112 0.00322 -3.12967 -0.00072 -3.13548 3.12781 -0.00695 0.00568 -3.13658 -3.13242 0.00851 3.13525 -0.01032 -0.01507 3.12254 -3.13647 0.00912 -0.00172 -3.13931 -0.00623 3.13784 3.13602 -0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002099 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.347964e-09 Optimization completed on the basis of negligible forces. -- 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 1.763 1.7614 1.3989 1.4338 1.2794 1.3385 1.3395 1.517 1.516 1.09 1.0905 1.4891 1.399 1.3993 1.3967 1.3982 1.3905 1.3907 1.0831 1.3913 1.0839 1.0867 1.3906 1.0817 1.3899 1.0822 1.3929 1.0838 1.0859 1.0938 1.0907 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.4655 112.9518 117.5099 109.5332 109.8027 109.0295 110.5935 109.5391 108.3134 125.7266 115.4149 118.5576 122.7872 119.488 117.6735 121.9529 120.5317 117.4811 120.0541 117.7984 122.1205 121.6347 118.7336 119.6276 119.0906 120.0533 120.8558 124.0617 116.2586 119.6794 118.1579 120.7362 121.1039 118.6344 120.6249 120.7396 118.7778 119.4459 121.7759 118.7585 121.0815 120.1599 123.0973 116.4343 120.4683 110.7251 105.3593 110.8319 109.9031 110.0517 109.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -176.9528 -60.383 -179.1596 62.0424 -1.5495 -175.1249 -0.0128 -179.8102 0.1971 -179.9393 -90.4671 82.9255 31.1619 -155.4456 149.6816 -36.9259 86.7364 -91.0815 -34.4159 147.7663 -153.725 28.4572 -116.1655 66.5019 69.7707 -107.5619 4.8271 -177.1087 -177.7947 0.2696 177.1254 -2.132 -0.3426 -179.6 -178.0364 1.7659 -0.1551 179.6472 177.9085 -2.3006 -0.0045 179.7864 178.2904 -1.2109 0.1844 -179.3169 -0.041 -179.6495 179.2099 -0.3986 0.325 -179.7125 -179.4757 0.4868 179.6365 -0.5915 -0.8641 178.9079 -179.7064 0.5231 -0.0984 -179.8689 -0.3572 179.7845 179.6799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.8335108147 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 -0.0330818525 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.413316 0.000000 4.815384 8.073516 0.000000 3.921695 6.713239 1.398934 0.000000 6.375205 7.222527 5.605151 5.348199 0.000000 3.438070 6.863770 2.711523 2.490920 3.787302 0.000000 3.102645 6.039870 2.233774 1.279393 4.495743 1.516991 0.000000 2.745139 4.552281 3.604500 2.342984 4.672989 2.584275 1.489111 0.000000 4.738737 7.165176 3.370543 3.289735 2.417221 1.516005 2.477378 3.282677 0.000000 1.762982 4.006412 4.638821 3.425444 5.493784 3.302579 2.535932 1.399009 4.223320 0.000000 4.029814 4.015819 4.285736 3.022114 4.530391 3.559014 2.495411 1.399349 3.739102 2.394545 0.000000 5.942037 8.274591 3.302888 3.660623 2.795441 2.547629 3.299466 4.315809 1.396748 5.427000 4.583284 0.000000 5.073393 6.614384 4.659713 4.314580 1.338530 2.531163 3.321363 3.563651 1.398176 4.323180 3.737006 2.389175 0.000000 2.707026 2.719352 5.928573 4.637441 6.101310 4.574555 3.817081 2.441162 5.286515 1.390476 2.788917 6.513990 5.090159 0.000000 4.541292 2.727880 5.650658 4.341176 5.233612 4.762635 3.786528 2.435934 4.899386 2.779084 1.390727 5.816602 4.591417 2.429235 0.000000 3.998542 1.761418 6.329270 4.982439 5.961028 5.154255 4.278706 2.790881 5.544614 2.385846 2.391324 6.653818 5.180797 1.390631 1.389864 0.000000 7.117279 8.785881 4.552265 4.852775 2.402542 3.811422 4.497143 5.288067 2.403365 6.423995 5.260894 1.391278 2.718487 7.355729 6.347077 7.296075 0.000000 7.256021 8.272173 5.536284 5.546253 1.339533 4.254801 4.948310 5.395509 2.740522 6.407457 5.200876 2.395939 2.289629 7.132904 6.052414 6.950655 1.392892 0.000000 5.857072 8.897436 1.433770 2.312899 6.835969 4.141513 3.469820 4.653388 4.722665 5.675236 5.163684 4.435698 5.991487 6.889903 6.467510 7.208905 5.534679 6.620836 0.000000 3.870447 7.850383 2.391415 2.691088 4.530847 1.089996 2.147026 3.457276 2.156109 4.104685 4.495912 2.722613 3.373548 5.447633 5.750023 6.124395 4.083935 4.783717 3.764069 0.000000 2.841681 6.533548 3.684224 3.294307 3.980529 1.090498 2.137573 2.701271 2.143195 2.957150 3.805204 3.392467 2.653988 4.146991 4.794241 4.909624 4.524274 4.714153 5.091061 1.767555 0.000000 4.886122 4.871594 4.003578 2.918505 4.260460 3.688269 2.675899 2.142117 3.562169 3.375559 1.083139 4.100611 3.667449 3.872025 2.143985 3.375076 4.640173 4.680341 4.772874 4.547327 4.190617 0.000000 6.116597 8.883826 2.671767 3.416910 3.879342 2.764099 3.383395 4.641825 2.154569 5.773469 5.034849 1.083914 3.380432 6.971648 6.362136 7.197681 2.158100 3.388170 3.654854 2.555080 3.745003 4.522655 0.000000 4.491010 5.880658 5.149878 4.586399 2.063920 2.730840 3.419703 3.302308 2.154199 3.740122 3.569456 3.380439 1.086732 4.350874 4.198603 4.531263 3.804878 3.259022 6.517615 3.688380 2.441373 3.803017 4.289958 0.000000 2.836412 2.864831 6.767855 5.518433 6.927745 5.323373 4.688610 3.419385 6.131898 2.154260 3.870532 7.414552 5.899768 1.081675 3.410497 2.158240 8.283543 8.025434 7.723651 6.127398 4.740478 4.953654 7.863501 5.059478 0.000000 5.623428 2.873089 6.339434 5.080815 5.520338 5.608286 4.648323 3.415656 5.530608 3.861304 2.153775 6.302932 5.117158 3.408737 1.082224 2.154200 6.639905 6.251840 7.056167 6.600446 5.719089 2.477519 6.888681 4.818041 4.303804 0.000000 8.066460 9.730685 4.985193 5.477187 3.371003 4.703157 5.319242 6.196718 3.396118 7.391986 6.116556 2.160390 3.801571 8.346520 7.221661 8.245585 1.083831 2.152160 5.757534 4.818506 5.491561 5.385419 2.506745 4.887553 9.296879 7.441325 0.000000 8.283852 8.888498 6.525509 6.547724 2.066087 5.339686 5.991770 6.359145 3.826108 7.365463 6.022920 3.387330 3.259347 7.992496 6.753194 7.692711 2.157158 1.085928 7.531658 5.857463 5.770261 5.445861 4.298865 4.123891 8.882234 6.812745 2.488059 0.000000 6.402064 8.758709 2.088588 2.585184 6.841821 4.636728 3.793802 4.780765 4.981893 5.931517 4.991541 4.595136 6.136600 7.025985 6.239524 7.135894 5.507229 6.550239 1.093843 4.460570 5.628107 4.430424 3.913681 6.711172 7.934607 6.678922 5.655285 7.378047 0.000000 6.607962 9.903259 2.018381 3.226652 7.189572 4.604521 4.243247 5.552652 5.075178 6.566643 6.099682 4.562423 6.417692 7.833269 7.439280 8.192314 5.603515 6.823724 1.090740 4.022639 5.576144 5.657971 3.609282 7.041885 8.651218 8.019983 5.669119 7.695677 1.788446 0.000000 5.655648 8.894870 2.089913 2.599975 7.628047 4.601587 3.775463 4.815390 5.435769 5.641550 5.440661 5.345252 6.674200 6.824558 6.655928 7.247917 6.515695 7.539072 1.093865 4.210834 5.416409 5.217208 4.610275 7.065166 7.566307 7.305882 6.805927 8.485409 1.792631 1.788147 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3945670 0.2009484 0.1631777 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.40D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06419673067 -1646.06419673 1 1.640790564933e+03 -7.055383976805e+03 2.178729929306e+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= 9.8629, EpsInf= 2.0435) 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= 810000000 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= 2.57D+02 4.95D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 3.98D+01 7.22D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.75D-01 4.24D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.26D-03 2.92D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 6.07D-06 2.19D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.23D-08 1.13D-05. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.91D-11 4.22D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.59D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.009 -33.829 282.699 30.411 23.552 233.497 357.007 -39.964 318.944 39.724 33.460 276.725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52065.800S Tue Nov 23 00:47:59 2021 1.30324564e+00 -7.76466112e-01 6.08315399e-01 3.27008817e+02 -3.38288053e+01 2.82698863e+02 3.04113019e+01 2.35520867e+01 2.33497478e+02 -5.8671 -0.0020 -0.0001 0.0013 2.2527 6.9602 18.5980 26.8898 29.4236 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 17.7306 26.6386 29.3109 49.8302 63.9168 98.2020 111.4557 143.8433 169.5962 176.4272 192.8114 200.5065 242.4749 293.5687 312.4387 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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 23-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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF55/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF55 octanol 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 1589.8335108147 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 -0.0330818525 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413316 0.000000 4.815384 8.073516 0.000000 3.921695 6.713239 1.398934 0.000000 6.375205 7.222527 5.605151 5.348199 0.000000 3.438070 6.863770 2.711523 2.490920 3.787302 0.000000 3.102645 6.039870 2.233774 1.279393 4.495743 1.516991 0.000000 2.745139 4.552281 3.604500 2.342984 4.672989 2.584275 1.489111 0.000000 4.738737 7.165176 3.370543 3.289735 2.417221 1.516005 2.477378 3.282677 0.000000 1.762982 4.006412 4.638821 3.425444 5.493784 3.302579 2.535932 1.399009 4.223320 0.000000 4.029814 4.015819 4.285736 3.022114 4.530391 3.559014 2.495411 1.399349 3.739102 2.394545 0.000000 5.942037 8.274591 3.302888 3.660623 2.795441 2.547629 3.299466 4.315809 1.396748 5.427000 4.583284 0.000000 5.073393 6.614384 4.659713 4.314580 1.338530 2.531163 3.321363 3.563651 1.398176 4.323180 3.737006 2.389175 0.000000 2.707026 2.719352 5.928573 4.637441 6.101310 4.574555 3.817081 2.441162 5.286515 1.390476 2.788917 6.513990 5.090159 0.000000 4.541292 2.727880 5.650658 4.341176 5.233612 4.762635 3.786528 2.435934 4.899386 2.779084 1.390727 5.816602 4.591417 2.429235 0.000000 3.998542 1.761418 6.329270 4.982439 5.961028 5.154255 4.278706 2.790881 5.544614 2.385846 2.391324 6.653818 5.180797 1.390631 1.389864 0.000000 7.117279 8.785881 4.552265 4.852775 2.402542 3.811422 4.497143 5.288067 2.403365 6.423995 5.260894 1.391278 2.718487 7.355729 6.347077 7.296075 0.000000 7.256021 8.272173 5.536284 5.546253 1.339533 4.254801 4.948310 5.395509 2.740522 6.407457 5.200876 2.395939 2.289629 7.132904 6.052414 6.950655 1.392892 0.000000 5.857072 8.897436 1.433770 2.312899 6.835969 4.141513 3.469820 4.653388 4.722665 5.675236 5.163684 4.435698 5.991487 6.889903 6.467510 7.208905 5.534679 6.620836 0.000000 3.870447 7.850383 2.391415 2.691088 4.530847 1.089996 2.147026 3.457276 2.156109 4.104685 4.495912 2.722613 3.373548 5.447633 5.750023 6.124395 4.083935 4.783717 3.764069 0.000000 2.841681 6.533548 3.684224 3.294307 3.980529 1.090498 2.137573 2.701271 2.143195 2.957150 3.805204 3.392467 2.653988 4.146991 4.794241 4.909624 4.524274 4.714153 5.091061 1.767555 0.000000 4.886122 4.871594 4.003578 2.918505 4.260460 3.688269 2.675899 2.142117 3.562169 3.375559 1.083139 4.100611 3.667449 3.872025 2.143985 3.375076 4.640173 4.680341 4.772874 4.547327 4.190617 0.000000 6.116597 8.883826 2.671767 3.416910 3.879342 2.764099 3.383395 4.641825 2.154569 5.773469 5.034849 1.083914 3.380432 6.971648 6.362136 7.197681 2.158100 3.388170 3.654854 2.555080 3.745003 4.522655 0.000000 4.491010 5.880658 5.149878 4.586399 2.063920 2.730840 3.419703 3.302308 2.154199 3.740122 3.569456 3.380439 1.086732 4.350874 4.198603 4.531263 3.804878 3.259022 6.517615 3.688380 2.441373 3.803017 4.289958 0.000000 2.836412 2.864831 6.767855 5.518433 6.927745 5.323373 4.688610 3.419385 6.131898 2.154260 3.870532 7.414552 5.899768 1.081675 3.410497 2.158240 8.283543 8.025434 7.723651 6.127398 4.740478 4.953654 7.863501 5.059478 0.000000 5.623428 2.873089 6.339434 5.080815 5.520338 5.608286 4.648323 3.415656 5.530608 3.861304 2.153775 6.302932 5.117158 3.408737 1.082224 2.154200 6.639905 6.251840 7.056167 6.600446 5.719089 2.477519 6.888681 4.818041 4.303804 0.000000 8.066460 9.730685 4.985193 5.477187 3.371003 4.703157 5.319242 6.196718 3.396118 7.391986 6.116556 2.160390 3.801571 8.346520 7.221661 8.245585 1.083831 2.152160 5.757534 4.818506 5.491561 5.385419 2.506745 4.887553 9.296879 7.441325 0.000000 8.283852 8.888498 6.525509 6.547724 2.066087 5.339686 5.991770 6.359145 3.826108 7.365463 6.022920 3.387330 3.259347 7.992496 6.753194 7.692711 2.157158 1.085928 7.531658 5.857463 5.770261 5.445861 4.298865 4.123891 8.882234 6.812745 2.488059 0.000000 6.402064 8.758709 2.088588 2.585184 6.841821 4.636728 3.793802 4.780765 4.981893 5.931517 4.991541 4.595136 6.136600 7.025985 6.239524 7.135894 5.507229 6.550239 1.093843 4.460570 5.628107 4.430424 3.913681 6.711172 7.934607 6.678922 5.655285 7.378047 0.000000 6.607962 9.903259 2.018381 3.226652 7.189572 4.604521 4.243247 5.552652 5.075178 6.566643 6.099682 4.562423 6.417692 7.833269 7.439280 8.192314 5.603515 6.823724 1.090740 4.022639 5.576144 5.657971 3.609282 7.041885 8.651218 8.019983 5.669119 7.695677 1.788446 0.000000 5.655648 8.894870 2.089913 2.599975 7.628047 4.601587 3.775463 4.815390 5.435769 5.641550 5.440661 5.345252 6.674200 6.824558 6.655928 7.247917 6.515695 7.539072 1.093865 4.210834 5.416409 5.217208 4.610275 7.065166 7.566307 7.305882 6.805927 8.485409 1.792631 1.788147 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3945670 0.2009484 0.1631777 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.40D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06419673064 -1646.06419673 1 1.640790564465e+03 -7.055383974385e+03 2.178729927353e+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. PT786.900S Tue Nov 23 00:48:37 2021 GINC-BELVIS10 PAULAPLA 23-Nov-2021 0 Wavefunction pyrifenox_E CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641967 RMSD=7.846e-09 Dipole=1.546782,0.0805865,0.5218903 Quadrupole=5.4978817,-6.8138728,1.315991,5.7291204,3.3048476,5.3364102 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1353058791 -2.3616506132 -2.0116482604 0 -4.5701495468 -1.5849733024 0.9938348056 0 3.4103103481 -0.4249959974 0.6086368211 0 2.102564822 -0.8647380302 0.8398211103 0 -0.0480051389 3.837540969 -0.5265085804 0 1.5976263499 0.4911626919 -1.1878009248 0 1.2696500106 -0.431945877 -0.0295415467 0 -0.1569941879 -0.7730093583 0.2269977638 0 1.4229144777 1.9327083664 -0.7522616342 0 -0.9067495541 -1.5877597014 -0.6281484586 0 -0.808350095 -0.2216801999 1.3360281929 0 2.4504552443 2.6472799252 -0.132218462 0 0.196252265 2.5820608819 -0.9211874212 0 -2.2542675558 -1.8496411873 -0.4067069758 0 -2.1552022302 -0.4626095154 1.5851549317 0 -2.8613204669 -1.2719799605 0.7030895061 0 2.2120021338 3.95442826 0.2802842264 0 0.9506282878 4.5051402241 0.0662748417 0 4.2892371196 -1.0083772376 1.5796424053 0 2.6191404457 0.3133272821 -1.5239188194 0 0.9219523984 0.2760252912 -2.0162728932 0 -0.2458114763 0.4171008452 2.0058776867 0 3.4168308309 2.1822454105 0.0250382531 0 -0.6268376683 2.0606144634 -1.402438155 0 -2.8099580701 -2.4919748048 -1.0765104286 0 -2.6440341025 -0.0232131373 2.4449121198 0 2.9874656497 4.5399111055 0.7604471769 0 0.7331185361 5.5216649188 0.3802919548 0 3.9973992502 -0.7143869126 2.5920125671 0 5.2788142871 -0.6120494149 1.3486129736 0 4.2958298701 -2.0987824348 1.4929608563 Gaussian 16 23-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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF55/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_E CONF55 octanol 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 1589.8335108147 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 -0.0330818525 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413316 0.000000 4.815384 8.073516 0.000000 3.921695 6.713239 1.398934 0.000000 6.375205 7.222527 5.605151 5.348199 0.000000 3.438070 6.863770 2.711523 2.490920 3.787302 0.000000 3.102645 6.039870 2.233774 1.279393 4.495743 1.516991 0.000000 2.745139 4.552281 3.604500 2.342984 4.672989 2.584275 1.489111 0.000000 4.738737 7.165176 3.370543 3.289735 2.417221 1.516005 2.477378 3.282677 0.000000 1.762982 4.006412 4.638821 3.425444 5.493784 3.302579 2.535932 1.399009 4.223320 0.000000 4.029814 4.015819 4.285736 3.022114 4.530391 3.559014 2.495411 1.399349 3.739102 2.394545 0.000000 5.942037 8.274591 3.302888 3.660623 2.795441 2.547629 3.299466 4.315809 1.396748 5.427000 4.583284 0.000000 5.073393 6.614384 4.659713 4.314580 1.338530 2.531163 3.321363 3.563651 1.398176 4.323180 3.737006 2.389175 0.000000 2.707026 2.719352 5.928573 4.637441 6.101310 4.574555 3.817081 2.441162 5.286515 1.390476 2.788917 6.513990 5.090159 0.000000 4.541292 2.727880 5.650658 4.341176 5.233612 4.762635 3.786528 2.435934 4.899386 2.779084 1.390727 5.816602 4.591417 2.429235 0.000000 3.998542 1.761418 6.329270 4.982439 5.961028 5.154255 4.278706 2.790881 5.544614 2.385846 2.391324 6.653818 5.180797 1.390631 1.389864 0.000000 7.117279 8.785881 4.552265 4.852775 2.402542 3.811422 4.497143 5.288067 2.403365 6.423995 5.260894 1.391278 2.718487 7.355729 6.347077 7.296075 0.000000 7.256021 8.272173 5.536284 5.546253 1.339533 4.254801 4.948310 5.395509 2.740522 6.407457 5.200876 2.395939 2.289629 7.132904 6.052414 6.950655 1.392892 0.000000 5.857072 8.897436 1.433770 2.312899 6.835969 4.141513 3.469820 4.653388 4.722665 5.675236 5.163684 4.435698 5.991487 6.889903 6.467510 7.208905 5.534679 6.620836 0.000000 3.870447 7.850383 2.391415 2.691088 4.530847 1.089996 2.147026 3.457276 2.156109 4.104685 4.495912 2.722613 3.373548 5.447633 5.750023 6.124395 4.083935 4.783717 3.764069 0.000000 2.841681 6.533548 3.684224 3.294307 3.980529 1.090498 2.137573 2.701271 2.143195 2.957150 3.805204 3.392467 2.653988 4.146991 4.794241 4.909624 4.524274 4.714153 5.091061 1.767555 0.000000 4.886122 4.871594 4.003578 2.918505 4.260460 3.688269 2.675899 2.142117 3.562169 3.375559 1.083139 4.100611 3.667449 3.872025 2.143985 3.375076 4.640173 4.680341 4.772874 4.547327 4.190617 0.000000 6.116597 8.883826 2.671767 3.416910 3.879342 2.764099 3.383395 4.641825 2.154569 5.773469 5.034849 1.083914 3.380432 6.971648 6.362136 7.197681 2.158100 3.388170 3.654854 2.555080 3.745003 4.522655 0.000000 4.491010 5.880658 5.149878 4.586399 2.063920 2.730840 3.419703 3.302308 2.154199 3.740122 3.569456 3.380439 1.086732 4.350874 4.198603 4.531263 3.804878 3.259022 6.517615 3.688380 2.441373 3.803017 4.289958 0.000000 2.836412 2.864831 6.767855 5.518433 6.927745 5.323373 4.688610 3.419385 6.131898 2.154260 3.870532 7.414552 5.899768 1.081675 3.410497 2.158240 8.283543 8.025434 7.723651 6.127398 4.740478 4.953654 7.863501 5.059478 0.000000 5.623428 2.873089 6.339434 5.080815 5.520338 5.608286 4.648323 3.415656 5.530608 3.861304 2.153775 6.302932 5.117158 3.408737 1.082224 2.154200 6.639905 6.251840 7.056167 6.600446 5.719089 2.477519 6.888681 4.818041 4.303804 0.000000 8.066460 9.730685 4.985193 5.477187 3.371003 4.703157 5.319242 6.196718 3.396118 7.391986 6.116556 2.160390 3.801571 8.346520 7.221661 8.245585 1.083831 2.152160 5.757534 4.818506 5.491561 5.385419 2.506745 4.887553 9.296879 7.441325 0.000000 8.283852 8.888498 6.525509 6.547724 2.066087 5.339686 5.991770 6.359145 3.826108 7.365463 6.022920 3.387330 3.259347 7.992496 6.753194 7.692711 2.157158 1.085928 7.531658 5.857463 5.770261 5.445861 4.298865 4.123891 8.882234 6.812745 2.488059 0.000000 6.402064 8.758709 2.088588 2.585184 6.841821 4.636728 3.793802 4.780765 4.981893 5.931517 4.991541 4.595136 6.136600 7.025985 6.239524 7.135894 5.507229 6.550239 1.093843 4.460570 5.628107 4.430424 3.913681 6.711172 7.934607 6.678922 5.655285 7.378047 0.000000 6.607962 9.903259 2.018381 3.226652 7.189572 4.604521 4.243247 5.552652 5.075178 6.566643 6.099682 4.562423 6.417692 7.833269 7.439280 8.192314 5.603515 6.823724 1.090740 4.022639 5.576144 5.657971 3.609282 7.041885 8.651218 8.019983 5.669119 7.695677 1.788446 0.000000 5.655648 8.894870 2.089913 2.599975 7.628047 4.601587 3.775463 4.815390 5.435769 5.641550 5.440661 5.345252 6.674200 6.824558 6.655928 7.247917 6.515695 7.539072 1.093865 4.210834 5.416409 5.217208 4.610275 7.065166 7.566307 7.305882 6.805927 8.485409 1.792631 1.788147 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3945670 0.2009484 0.1631777 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= 1.21D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.40D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06419673064 -1646.06419673 1 1.640790564465e+03 -7.055383974385e+03 2.178729927353e+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 4.8450 255.90 0.0551 0.000 73 78 -0.19931 73 79 0.14538 74 77 0.24208 74 78 0.16065 74 79 -0.19835 76 77 0.49034 76 78 0.19567 -1645.88614510 2 Singlet-A 4.8919 253.45 0.0332 0.000 72 77 0.16740 73 77 0.14981 73 78 -0.10856 74 77 0.13299 74 79 -0.10850 75 77 -0.32014 76 77 -0.27517 76 78 0.39180 76 79 0.19910 3 Singlet-A 4.9171 252.15 0.0401 0.000 73 77 0.30616 73 79 -0.15196 74 77 -0.12231 74 78 -0.31650 74 79 0.15653 76 77 0.34838 76 79 0.25623 4 Singlet-A 5.0986 243.17 0.2288 0.000 72 77 0.10166 75 77 0.55644 76 77 -0.17800 76 78 0.31071 5 Singlet-A 5.1593 240.31 0.0084 0.000 73 78 -0.14087 74 77 0.25119 75 77 0.18316 75 78 -0.13455 76 77 -0.10176 76 78 -0.35456 76 79 0.39011 76 80 -0.11345 6 Singlet-A 5.1808 239.32 0.0081 0.000 72 80 0.11891 73 77 -0.11421 73 80 -0.31667 74 77 0.11651 74 80 0.41809 76 80 0.34639 7 Singlet-A 5.2520 236.07 0.0230 0.000 71 77 -0.12632 71 80 -0.12940 72 77 0.15946 73 80 0.12228 74 77 -0.33821 74 80 -0.19217 75 78 -0.27381 75 79 0.16239 76 80 0.34026 8 Singlet-A 5.3505 231.72 0.0108 0.000 72 79 -0.11603 73 77 -0.20408 74 77 -0.16757 74 78 0.14507 75 78 0.44796 75 80 -0.10453 76 79 0.36668 9 Singlet-A 5.3821 230.36 0.0180 0.000 72 77 -0.27146 72 78 -0.12303 73 78 0.21991 74 77 0.15336 74 78 0.21940 74 79 0.25251 75 78 -0.10292 75 79 0.27408 75 80 0.10467 76 78 0.19942 76 79 0.21449 10 Singlet-A 5.4533 227.35 0.1348 0.000 73 78 0.16265 73 80 0.20966 74 77 0.34163 74 80 -0.16949 75 78 0.14976 76 80 0.44002 PT21862.300S Tue Nov 23 01:04:00 2021 GINC-BELVIS10 PAULAPLA 23-Nov-2021 0 Electronic spectrum pyrifenox_E CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641967 RMSD=6.672e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1353058791 -2.3616506132 -2.0116482604 0 -4.5701495468 -1.5849733024 0.9938348056 0 3.4103103481 -0.4249959974 0.6086368211 0 2.102564822 -0.8647380302 0.8398211103 0 -0.0480051389 3.837540969 -0.5265085804 0 1.5976263499 0.4911626919 -1.1878009248 0 1.2696500106 -0.431945877 -0.0295415467 0 -0.1569941879 -0.7730093583 0.2269977638 0 1.4229144777 1.9327083664 -0.7522616342 0 -0.9067495541 -1.5877597014 -0.6281484586 0 -0.808350095 -0.2216801999 1.3360281929 0 2.4504552443 2.6472799252 -0.132218462 0 0.196252265 2.5820608819 -0.9211874212 0 -2.2542675558 -1.8496411873 -0.4067069758 0 -2.1552022302 -0.4626095154 1.5851549317 0 -2.8613204669 -1.2719799605 0.7030895061 0 2.2120021338 3.95442826 0.2802842264 0 0.9506282878 4.5051402241 0.0662748417 0 4.2892371196 -1.0083772376 1.5796424053 0 2.6191404457 0.3133272821 -1.5239188194 0 0.9219523984 0.2760252912 -2.0162728932 0 -0.2458114763 0.4171008452 2.0058776867 0 3.4168308309 2.1822454105 0.0250382531 0 -0.6268376683 2.0606144634 -1.402438155 0 -2.8099580701 -2.4919748048 -1.0765104286 0 -2.6440341025 -0.0232131373 2.4449121198 0 2.9874656497 4.5399111055 0.7604471769 0 0.7331185361 5.5216649188 0.3802919548 0 3.9973992502 -0.7143869126 2.5920125671 0 5.2788142871 -0.6120494149 1.3486129736 0 4.2958298701 -2.0987824348 1.4929608563 Gaussian 16 23-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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF55/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF55 octanol 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 1589.8335108147 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 -0.0330818525 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413316 0.000000 4.815384 8.073516 0.000000 3.921695 6.713239 1.398934 0.000000 6.375205 7.222527 5.605151 5.348199 0.000000 3.438070 6.863770 2.711523 2.490920 3.787302 0.000000 3.102645 6.039870 2.233774 1.279393 4.495743 1.516991 0.000000 2.745139 4.552281 3.604500 2.342984 4.672989 2.584275 1.489111 0.000000 4.738737 7.165176 3.370543 3.289735 2.417221 1.516005 2.477378 3.282677 0.000000 1.762982 4.006412 4.638821 3.425444 5.493784 3.302579 2.535932 1.399009 4.223320 0.000000 4.029814 4.015819 4.285736 3.022114 4.530391 3.559014 2.495411 1.399349 3.739102 2.394545 0.000000 5.942037 8.274591 3.302888 3.660623 2.795441 2.547629 3.299466 4.315809 1.396748 5.427000 4.583284 0.000000 5.073393 6.614384 4.659713 4.314580 1.338530 2.531163 3.321363 3.563651 1.398176 4.323180 3.737006 2.389175 0.000000 2.707026 2.719352 5.928573 4.637441 6.101310 4.574555 3.817081 2.441162 5.286515 1.390476 2.788917 6.513990 5.090159 0.000000 4.541292 2.727880 5.650658 4.341176 5.233612 4.762635 3.786528 2.435934 4.899386 2.779084 1.390727 5.816602 4.591417 2.429235 0.000000 3.998542 1.761418 6.329270 4.982439 5.961028 5.154255 4.278706 2.790881 5.544614 2.385846 2.391324 6.653818 5.180797 1.390631 1.389864 0.000000 7.117279 8.785881 4.552265 4.852775 2.402542 3.811422 4.497143 5.288067 2.403365 6.423995 5.260894 1.391278 2.718487 7.355729 6.347077 7.296075 0.000000 7.256021 8.272173 5.536284 5.546253 1.339533 4.254801 4.948310 5.395509 2.740522 6.407457 5.200876 2.395939 2.289629 7.132904 6.052414 6.950655 1.392892 0.000000 5.857072 8.897436 1.433770 2.312899 6.835969 4.141513 3.469820 4.653388 4.722665 5.675236 5.163684 4.435698 5.991487 6.889903 6.467510 7.208905 5.534679 6.620836 0.000000 3.870447 7.850383 2.391415 2.691088 4.530847 1.089996 2.147026 3.457276 2.156109 4.104685 4.495912 2.722613 3.373548 5.447633 5.750023 6.124395 4.083935 4.783717 3.764069 0.000000 2.841681 6.533548 3.684224 3.294307 3.980529 1.090498 2.137573 2.701271 2.143195 2.957150 3.805204 3.392467 2.653988 4.146991 4.794241 4.909624 4.524274 4.714153 5.091061 1.767555 0.000000 4.886122 4.871594 4.003578 2.918505 4.260460 3.688269 2.675899 2.142117 3.562169 3.375559 1.083139 4.100611 3.667449 3.872025 2.143985 3.375076 4.640173 4.680341 4.772874 4.547327 4.190617 0.000000 6.116597 8.883826 2.671767 3.416910 3.879342 2.764099 3.383395 4.641825 2.154569 5.773469 5.034849 1.083914 3.380432 6.971648 6.362136 7.197681 2.158100 3.388170 3.654854 2.555080 3.745003 4.522655 0.000000 4.491010 5.880658 5.149878 4.586399 2.063920 2.730840 3.419703 3.302308 2.154199 3.740122 3.569456 3.380439 1.086732 4.350874 4.198603 4.531263 3.804878 3.259022 6.517615 3.688380 2.441373 3.803017 4.289958 0.000000 2.836412 2.864831 6.767855 5.518433 6.927745 5.323373 4.688610 3.419385 6.131898 2.154260 3.870532 7.414552 5.899768 1.081675 3.410497 2.158240 8.283543 8.025434 7.723651 6.127398 4.740478 4.953654 7.863501 5.059478 0.000000 5.623428 2.873089 6.339434 5.080815 5.520338 5.608286 4.648323 3.415656 5.530608 3.861304 2.153775 6.302932 5.117158 3.408737 1.082224 2.154200 6.639905 6.251840 7.056167 6.600446 5.719089 2.477519 6.888681 4.818041 4.303804 0.000000 8.066460 9.730685 4.985193 5.477187 3.371003 4.703157 5.319242 6.196718 3.396118 7.391986 6.116556 2.160390 3.801571 8.346520 7.221661 8.245585 1.083831 2.152160 5.757534 4.818506 5.491561 5.385419 2.506745 4.887553 9.296879 7.441325 0.000000 8.283852 8.888498 6.525509 6.547724 2.066087 5.339686 5.991770 6.359145 3.826108 7.365463 6.022920 3.387330 3.259347 7.992496 6.753194 7.692711 2.157158 1.085928 7.531658 5.857463 5.770261 5.445861 4.298865 4.123891 8.882234 6.812745 2.488059 0.000000 6.402064 8.758709 2.088588 2.585184 6.841821 4.636728 3.793802 4.780765 4.981893 5.931517 4.991541 4.595136 6.136600 7.025985 6.239524 7.135894 5.507229 6.550239 1.093843 4.460570 5.628107 4.430424 3.913681 6.711172 7.934607 6.678922 5.655285 7.378047 0.000000 6.607962 9.903259 2.018381 3.226652 7.189572 4.604521 4.243247 5.552652 5.075178 6.566643 6.099682 4.562423 6.417692 7.833269 7.439280 8.192314 5.603515 6.823724 1.090740 4.022639 5.576144 5.657971 3.609282 7.041885 8.651218 8.019983 5.669119 7.695677 1.788446 0.000000 5.655648 8.894870 2.089913 2.599975 7.628047 4.601587 3.775463 4.815390 5.435769 5.641550 5.440661 5.345252 6.674200 6.824558 6.655928 7.247917 6.515695 7.539072 1.093865 4.210834 5.416409 5.217208 4.610275 7.065166 7.566307 7.305882 6.805927 8.485409 1.792631 1.788147 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3945670 0.2009484 0.1631777 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= 1.16D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.89D-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= 973 966 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06769640887 -1646.12384622915 -0.056149820286 -1646.12379872219 0.000047506966 -1646.12419487318 -0.000396150992 -1646.12423081988 -0.000035946699 -1646.12423390449 -0.000003084611 -1646.12423419557 -0.000000291080 -1646.12423421899 -0.000000023426 -1646.12423422488 -0.000000005884 -1646.12423422520 -0.000000000323 -1646.12423422539 -0.000000000194 -1646.12423422537 0.000000000019 -1646.12423423 12 1.640520283151e+03 -7.055486922313e+03 2.179043119100e+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. PT24196S Tue Nov 23 01:21:30 2021 GINC-BELVIS10 PAULAPLA 23-Nov-2021 0 Single Point pyrifenox_E CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1242342 RMSD=6.212e-09 Dipole=1.5246885,0.0916865,0.4862878 Quadrupole=5.3083569,-6.6122281,1.3038713,5.6552447,3.101653,5.1613501 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1353058791 -2.3616506132 -2.0116482604 0 -4.5701495468 -1.5849733024 0.9938348056 0 3.4103103481 -0.4249959974 0.6086368211 0 2.102564822 -0.8647380302 0.8398211103 0 -0.0480051389 3.837540969 -0.5265085804 0 1.5976263499 0.4911626919 -1.1878009248 0 1.2696500106 -0.431945877 -0.0295415467 0 -0.1569941879 -0.7730093583 0.2269977638 0 1.4229144777 1.9327083664 -0.7522616342 0 -0.9067495541 -1.5877597014 -0.6281484586 0 -0.808350095 -0.2216801999 1.3360281929 0 2.4504552443 2.6472799252 -0.132218462 0 0.196252265 2.5820608819 -0.9211874212 0 -2.2542675558 -1.8496411873 -0.4067069758 0 -2.1552022302 -0.4626095154 1.5851549317 0 -2.8613204669 -1.2719799605 0.7030895061 0 2.2120021338 3.95442826 0.2802842264 0 0.9506282878 4.5051402241 0.0662748417 0 4.2892371196 -1.0083772376 1.5796424053 0 2.6191404457 0.3133272821 -1.5239188194 0 0.9219523984 0.2760252912 -2.0162728932 0 -0.2458114763 0.4171008452 2.0058776867 0 3.4168308309 2.1822454105 0.0250382531 0 -0.6268376683 2.0606144634 -1.402438155 0 -2.8099580701 -2.4919748048 -1.0765104286 0 -2.6440341025 -0.0232131373 2.4449121198 0 2.9874656497 4.5399111055 0.7604471769 0 0.7331185361 5.5216649188 0.3802919548 0 3.9973992502 -0.7143869126 2.5920125671 0 5.2788142871 -0.6120494149 1.3486129736 0 4.2958298701 -2.0987824348 1.4929608563