Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization pyrifenox_Z CONF19 octanol EM64L-G16RevC.01 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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-2894769/Gau-11973.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894769/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF19/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_Z CONF19 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 1.7275 1.362 1.4146 1.2685 1.3254 1.328 1.5036 1.5054 1.0906 1.0922 1.4823 1.3893 1.3912 1.3892 1.3915 1.3856 1.3838 1.082 1.3861 1.0835 1.086 1.3846 1.0812 1.3859 1.081 1.3855 1.0815 1.0842 1.0888 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.0008 113.2583 117.8495 110.2501 109.0642 109.8412 110.3765 109.9275 107.3292 117.8819 124.2401 117.7508 121.5934 120.3133 118.0565 122.3714 120.3 117.2917 119.4749 118.5992 121.9245 121.3427 119.4877 119.1672 119.1904 120.5709 120.2376 124.0646 116.3076 119.6273 118.341 120.6626 120.9959 118.9245 120.234 120.8414 119.0058 119.5883 121.4059 118.5227 121.1452 120.3319 123.0802 116.5574 120.3621 106.1248 111.8641 111.9983 108.7694 108.8543 109.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -176.1411 179.3842 60.9008 -61.956 178.0237 2.2249 0.3902 -179.8687 -0.1866 -179.9664 -106.677 69.399 14.6657 -169.2583 132.0356 -51.8884 -89.226 88.5045 150.2158 -32.0538 32.01 -150.2595 -105.6834 76.5649 78.5127 -99.239 3.3689 -177.0597 -178.8304 0.741 177.0945 -2.3445 -0.7354 179.8255 177.9332 -2.4434 0.1381 179.7616 -178.2118 2.0552 -0.3687 179.8983 179.3262 -0.4417 -0.2488 179.9832 0.2432 -179.7171 179.6841 -0.2763 0.0408 179.8844 -179.5839 0.2597 179.7485 -0.2723 -0.4844 179.4949 -179.7461 0.2748 0.214 -179.7651 -0.0216 179.7502 -179.8665 -0.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 506 A 814 525 1617.0686499047 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= 1.30D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 6.97D-07 NBFU= 504 Berny optimization. local minimum Step number 12 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00432 0.01033 0.01318 0.01612 0.01648 0.01818 0.01876 0.02166 0.02227 0.02256 0.02261 0.02269 0.02277 0.02284 0.02286 0.02291 0.02292 0.02313 0.02358 0.02388 0.02572 0.02584 0.04754 0.05399 0.06552 0.09981 0.10207 0.10785 0.13239 0.14772 0.15984 0.15992 0.15999 0.16000 0.16001 0.16021 0.16024 0.16078 0.16134 0.19060 0.21988 0.22184 0.22488 0.23282 0.23551 0.24523 0.24601 0.24816 0.24952 0.24992 0.25012 0.25407 0.26237 0.27371 0.31750 0.32444 0.32625 0.33829 0.34448 0.34486 0.34594 0.34789 0.34798 0.35262 0.35299 0.35525 0.35580 0.35767 0.35818 0.35870 0.35875 0.42274 0.43424 0.43436 0.43945 0.45516 0.46879 0.47500 0.47754 0.47965 0.48135 0.49585 0.51246 0.56879 0.59463 0.80359 -2.67544153e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33088 3.32942 2.64560 2.70924 2.41488 2.52868 2.53318 2.85951 2.86088 2.06304 2.06712 2.81759 2.63675 2.64292 2.63663 2.64098 2.62985 2.62648 2.04726 2.63021 2.05044 2.05402 2.62562 2.04416 2.62859 2.04521 2.63066 2.04799 2.05200 2.06112 2.06738 2.06734 1.91118 1.96990 2.05069 1.94550 1.89409 1.89551 1.93395 1.90985 1.88349 2.05095 2.16592 2.06546 2.13498 2.08828 2.05908 2.12916 2.10283 2.05038 2.09255 2.06029 2.13030 2.11908 2.07717 2.08690 2.08063 2.09781 2.10473 2.16505 2.03006 2.08808 2.06058 2.10807 2.11452 2.07110 2.10491 2.10717 2.07260 2.08439 2.12620 2.07037 2.11431 2.09850 2.14925 2.03135 2.10258 1.83804 1.93451 1.93386 1.91755 1.91702 1.92130 3.12384 -3.13921 1.07111 -1.06732 3.14065 0.04435 0.00282 -3.13860 -0.00366 3.13931 -2.07504 1.02394 0.05947 -3.12474 2.10276 -1.08145 -1.63919 1.45783 2.53261 -0.65356 0.45777 -2.72839 -1.81015 1.37650 1.37709 -1.71945 0.05654 -3.09508 -3.12939 0.00217 3.09389 -0.03772 -0.00459 -3.13620 3.09986 -0.03991 0.00156 -3.13821 -3.10082 0.04060 -0.00183 3.13958 3.13438 -0.00489 0.00264 -3.13663 0.00211 -3.13574 3.13366 -0.00419 -0.00237 3.14041 3.13740 -0.00301 3.13606 -0.00528 -0.00787 3.13398 -3.13837 0.00297 -0.00052 3.14082 0.00352 -3.13951 -3.13924 0.00091 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00006 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00020 0.00033 0.00033 0.00033 -0.00017 -0.00021 0.00002 -0.00005 0.00003 -0.00003 -0.00014 -0.00010 -0.00014 -0.00010 -0.00018 -0.00014 0.00043 0.00041 0.00044 0.00043 0.00045 0.00044 -0.00027 -0.00019 -0.00031 -0.00024 0.00005 0.00010 -0.00003 0.00003 -0.00007 -0.00007 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00004 -0.00003 0.00004 -0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00018 0.00002 0.00003 0.00002 0.00022 0.00043 -0.00002 0.00005 -0.00003 0.00006 0.00023 0.00003 0.00021 0.00001 0.00025 0.00005 0.00019 0.00024 0.00021 0.00025 0.00019 0.00024 0.00004 0.00001 0.00026 0.00023 0.00008 -0.00004 0.00011 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00000 -0.00004 -0.00001 -0.00008 0.00004 -0.00003 -0.00008 -0.00007 0.00003 0.00004 0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00006 -0.00003 0.00005 -0.00003 0.00002 0.00002 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 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 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00035 0.00036 0.00035 0.00005 0.00022 -0.00001 -0.00000 0.00000 0.00003 0.00009 -0.00007 0.00007 -0.00009 0.00007 -0.00009 0.00061 0.00065 0.00065 0.00068 0.00065 0.00068 -0.00022 -0.00018 -0.00005 -0.00001 0.00012 0.00006 0.00008 0.00001 -0.00007 -0.00004 -0.00003 -0.00000 0.00005 0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00000 -0.00001 -0.00006 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 3.33090 3.32944 2.64555 2.70927 2.41489 2.52868 2.53317 2.85952 2.86087 2.06304 2.06711 2.81758 2.63675 2.64293 2.63664 2.64097 2.62985 2.62648 2.04726 2.63020 2.05044 2.05402 2.62561 2.04415 2.62858 2.04521 2.63066 2.04799 2.05200 2.06112 2.06738 2.06733 1.91117 1.96991 2.05069 1.94549 1.89407 1.89554 1.93394 1.90985 1.88349 2.05092 2.16593 2.06547 2.13500 2.08828 2.05906 2.12915 2.10284 2.05037 2.09255 2.06027 2.13032 2.11909 2.07716 2.08690 2.08063 2.09782 2.10473 2.16505 2.03006 2.08808 2.06057 2.10808 2.11453 2.07110 2.10491 2.10717 2.07259 2.08438 2.12622 2.07037 2.11432 2.09850 2.14925 2.03135 2.10258 1.83802 1.93450 1.93385 1.91756 1.91703 1.92132 3.12386 -3.13886 1.07147 -1.06697 3.14070 0.04457 0.00281 -3.13860 -0.00366 3.13934 -2.07495 1.02387 0.05954 -3.12483 2.10283 -1.08153 -1.63857 1.45848 2.53326 -0.65288 0.45842 -2.72771 -1.81038 1.37632 1.37703 -1.71946 0.05667 -3.09503 -3.12931 0.00218 3.09382 -0.03776 -0.00462 -3.13620 3.09991 -0.03988 0.00157 -3.13821 -3.10085 0.04056 -0.00184 3.13957 3.13432 -0.00494 0.00265 -3.13661 0.00212 -3.13573 3.13365 -0.00420 -0.00238 3.14039 3.13739 -0.00302 3.13603 -0.00531 -0.00790 3.13394 -3.13835 0.00299 -0.00050 3.14084 0.00353 -3.13953 -3.13923 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001735 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.605634e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7626 1.7619 1.4 1.4337 1.2779 1.3381 1.3405 1.5132 1.5139 1.0917 1.0939 1.491 1.3953 1.3986 1.3952 1.3975 1.3917 1.3899 1.0834 1.3918 1.085 1.0869 1.3894 1.0817 1.391 1.0823 1.3921 1.0837 1.0859 1.0907 1.094 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.5024 112.8667 117.4956 111.4688 108.5236 108.6048 110.8069 109.4262 107.9162 117.5107 124.0983 118.342 122.3253 119.6498 117.9766 121.992 120.4831 117.478 119.8941 118.0461 122.0574 121.4144 119.0128 119.5703 119.2116 120.1959 120.5924 124.0481 116.3139 119.6379 118.0628 120.7838 121.1533 118.6655 120.6023 120.7318 118.7511 119.4266 121.8224 118.6232 121.1413 120.2354 123.143 116.3879 120.469 105.3118 110.8393 110.8022 109.8675 109.8372 110.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 178.983 -179.8637 61.3702 -61.1529 179.9458 2.5411 0.1617 -179.8285 -0.2099 179.8693 -118.891 58.6673 3.4074 -179.0343 120.4795 -61.9623 -93.9185 83.5278 145.1077 -37.446 26.2283 -156.3254 -103.7141 78.8676 78.9013 -98.517 3.2397 -177.3352 -179.3008 0.1243 177.2667 -2.1611 -0.2632 -179.691 177.6088 -2.2869 0.0894 -179.8063 -177.6639 2.3259 -0.1051 179.8847 179.5865 -0.2803 0.1513 -179.7155 0.1209 -179.6649 179.5456 -0.2403 -0.1356 179.9321 179.7596 -0.1726 179.683 -0.3025 -0.4507 179.5637 -179.8151 0.1704 -0.0295 179.956 0.2018 -179.8805 -179.8653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0332845529 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 5.361613 0.000000 4.064594 6.424365 0.000000 3.753600 6.809696 1.361964 0.000000 7.030072 8.335579 5.848484 4.899984 0.000000 3.486575 6.780411 3.599062 2.377726 3.757615 0.000000 3.027766 5.986501 2.197342 1.268459 4.456746 1.503582 0.000000 2.699370 4.505343 2.640851 2.433507 5.081010 2.556050 1.482272 0.000000 4.674964 6.855754 4.418375 3.318710 2.399801 1.505422 2.468592 3.127625 0.000000 1.729674 3.968574 3.511604 3.423375 6.239917 3.318594 2.506966 1.389273 4.088344 0.000000 3.981303 3.977426 3.139183 3.218114 4.903201 3.470877 2.492857 1.391230 3.485881 2.384062 0.000000 4.933267 6.216855 5.293433 4.378723 2.774257 2.536861 3.315534 3.388993 1.389216 4.125730 3.476071 0.000000 5.896450 7.888762 4.798225 3.716249 1.325394 2.513238 3.284247 4.135286 1.391508 5.278466 4.259063 2.374648 0.000000 2.684451 2.687195 4.539775 4.677823 7.084903 4.566083 3.787428 2.426108 5.090331 1.385640 2.776881 4.809378 6.287451 0.000000 4.494403 2.696153 4.249198 4.522669 5.920574 4.674563 3.772243 2.419343 4.608936 2.764852 1.383800 4.252565 5.443440 2.416164 0.000000 3.966684 1.727484 4.826483 5.104019 6.925338 5.105973 4.259269 2.777880 5.287195 2.378810 2.385540 4.844309 6.336065 1.384617 1.385913 0.000000 6.277031 6.772092 6.286388 5.445851 2.385762 3.794786 4.503014 4.511430 2.393666 5.322477 4.242158 1.386141 2.703422 5.828404 4.843370 5.596177 0.000000 7.172842 7.822429 6.486930 5.619187 1.327997 4.228665 4.930104 5.214170 2.725286 6.239047 4.873403 2.382277 2.272604 6.871433 5.638561 6.586558 1.385536 0.000000 5.262963 7.668220 1.414551 2.274600 6.549347 4.648816 3.423879 4.050339 5.440407 4.892537 4.432230 6.459706 5.542279 5.892222 5.506498 6.140404 7.368640 7.365504 0.000000 4.056788 7.812137 3.822009 2.469947 3.974095 1.090574 2.126334 3.455794 2.144513 4.194794 4.398054 3.378658 2.664615 5.512997 5.666939 6.117755 4.509902 4.700098 4.600831 0.000000 2.921351 6.596193 4.262013 3.153375 4.502591 1.092222 2.137408 2.772954 2.140109 3.071600 3.848909 2.694435 3.360826 4.257300 4.851016 5.000535 4.054056 4.752115 5.399736 1.758379 0.000000 4.840546 4.827868 3.143739 3.176076 4.246622 3.581568 2.693599 2.141971 3.314180 3.367729 1.081960 3.457426 3.741830 3.858822 2.131879 3.364484 3.991512 4.332653 4.243220 4.388878 4.211081 0.000000 4.335656 5.553788 5.468097 4.642945 3.857702 2.767477 3.432087 3.183774 2.152896 3.565547 3.414040 1.083485 3.369628 4.099576 3.961883 4.259459 2.146616 3.370879 6.752060 3.733082 2.528646 3.717594 0.000000 6.116285 8.557394 4.551814 3.427095 2.052323 2.711653 3.359076 4.486933 2.147080 5.665620 4.740851 3.365648 1.086039 6.798300 6.034335 6.934037 3.789090 3.240918 5.054630 2.461514 3.683464 4.175723 4.280371 0.000000 2.826966 2.839782 5.378375 5.523394 8.035721 5.332996 4.654450 3.403904 5.954018 2.148743 3.858076 5.624042 7.213945 1.081211 3.397873 2.151299 6.663566 7.782248 6.685849 6.233063 4.856200 4.940022 4.797145 7.721861 0.000000 5.575375 2.851460 4.942047 5.291491 6.137161 5.498092 4.634126 3.396382 5.210810 3.845834 2.142400 4.759118 5.869675 3.396443 1.080988 2.150672 5.069798 5.757058 6.077623 6.474837 5.761197 2.455446 4.584762 6.497906 4.292720 0.000000 6.774453 6.622588 7.106471 6.351850 3.353215 4.686161 5.332833 5.105529 3.384235 5.748959 4.719165 2.154461 3.784166 6.026888 5.035977 5.681594 1.081489 2.145409 8.251420 5.472334 4.784695 4.576099 2.491152 4.869407 6.783925 5.148854 0.000000 8.215211 8.445200 7.424796 6.619251 2.055892 5.311773 5.973292 6.191012 3.809170 7.214367 5.709434 3.372504 3.240559 7.749892 6.348752 7.341883 2.148018 1.084248 8.249225 5.753903 5.823908 5.104035 4.278908 4.103160 8.658802 6.313054 2.479745 0.000000 5.726132 7.570724 2.010451 3.189610 7.370788 5.546377 4.199768 4.517291 6.294978 5.242268 4.725261 7.198839 6.436752 6.048248 5.595886 6.189568 8.070468 8.107861 1.088790 5.606074 6.240810 4.583096 7.428301 6.019484 6.799875 6.077222 8.888136 8.951658 0.000000 6.037238 8.222076 2.084751 2.576003 6.064769 4.791076 3.742006 4.509816 5.347916 5.552431 4.707480 6.432222 5.175817 6.568230 5.857241 6.681089 7.188694 6.985159 1.092699 4.658797 5.690052 4.268193 6.890429 4.585284 7.444933 6.307197 8.117153 7.795494 1.773433 0.000000 5.286324 8.366625 2.086327 2.586068 7.082585 4.851293 3.787115 4.594690 5.843026 5.272279 5.221269 6.955450 5.975170 6.367563 6.320934 6.812897 7.959297 7.969550 1.092655 4.609083 5.515777 5.131712 7.211679 5.379698 7.058415 6.987470 8.878018 8.897206 1.774338 1.780334 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3565092 0.2301619 0.1800306 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 5.417246 0.000000 4.071630 6.453567 0.000000 3.790738 6.862150 1.399993 0.000000 6.946927 7.919683 6.043177 5.092394 0.000000 3.557851 6.852333 3.644525 2.389389 3.783869 0.000000 3.083762 6.037874 2.232358 1.277902 4.473538 1.513187 0.000000 2.739575 4.548065 2.658967 2.447953 4.920865 2.579727 1.491005 0.000000 4.616347 6.763195 4.564811 3.446027 2.416150 1.513915 2.501707 3.079833 0.000000 1.762626 4.006114 3.505705 3.438736 6.032767 3.360680 2.528812 1.395311 3.995042 0.000000 4.027336 4.016303 3.180438 3.241342 4.644110 3.485349 2.498452 1.398572 3.443467 2.394531 0.000000 4.745711 6.188004 5.495433 4.536384 2.793508 2.544960 3.389681 3.414856 1.395244 4.007317 3.616622 0.000000 5.867922 7.597343 4.942435 3.864820 1.338120 2.528174 3.280423 3.986350 1.397546 5.123291 4.015440 2.387311 0.000000 2.711134 2.718377 4.532230 4.698068 6.781681 4.614798 3.813079 2.438215 4.977310 1.391658 2.790601 4.682327 6.067662 0.000000 4.540381 2.728938 4.278057 4.548852 5.557115 4.701837 3.786754 2.431892 4.533314 2.777950 1.389872 4.340574 5.146038 2.429706 0.000000 3.999744 1.761856 4.829487 5.123517 6.549656 5.142658 4.276225 2.786224 5.176860 2.384632 2.391941 4.804999 6.050643 1.389417 1.390989 0.000000 6.050777 6.567980 6.528130 5.643913 2.403194 3.810006 4.573053 4.481204 2.404046 5.131293 4.302468 1.391846 2.719469 5.581127 4.811466 5.414627 0.000000 7.001266 7.432725 6.723886 5.831725 1.340501 4.251682 4.975664 5.100290 2.739655 6.011856 4.742942 2.394056 2.289933 6.549684 5.383685 6.246856 1.392084 0.000000 5.223225 7.721320 1.433668 2.314201 6.942071 4.702164 3.469341 4.089654 5.670561 4.882293 4.526847 6.742366 5.840809 5.885039 5.586663 6.169485 7.744921 7.788816 0.000000 4.244958 7.889564 3.846231 2.453114 4.029598 1.091714 2.128666 3.479067 2.158231 4.288614 4.365760 3.375975 2.712185 5.604101 5.659119 6.158224 4.523401 4.738783 4.617569 0.000000 2.956761 6.786890 4.242194 3.092879 4.535871 1.093873 2.131304 2.850051 2.142443 3.163433 3.955370 2.668842 3.388419 4.387538 4.991446 5.145818 4.042658 4.765466 5.344713 1.767237 0.000000 4.883521 4.871520 3.206450 3.195725 4.029577 3.572535 2.684633 2.144623 3.316854 3.376376 1.083365 3.714459 3.499816 3.873952 2.142793 3.375597 4.212902 4.326533 4.384817 4.293252 4.290297 0.000000 4.090766 5.743141 5.652466 4.765519 3.878553 2.765154 3.519792 3.314752 2.155666 3.515939 3.738886 1.085047 3.380655 4.095326 4.284076 4.425260 2.156791 3.386025 6.971775 3.706294 2.472750 4.128646 0.000000 6.167753 8.239258 4.636182 3.534633 2.064339 2.727273 3.319146 4.305537 2.153362 5.532492 4.407272 3.378464 1.086941 6.594024 5.663210 6.622399 3.806094 3.260090 5.302667 2.531543 3.725931 3.774748 4.290214 0.000000 2.843871 2.864174 5.360571 5.542393 7.725118 5.388094 4.683264 3.416698 5.829667 2.155863 3.872310 5.437932 7.003092 1.081721 3.411408 2.157697 6.346681 7.418850 6.652292 6.354085 4.983953 4.955665 4.698151 7.549930 0.000000 5.622627 2.873912 4.984988 5.324274 5.737044 5.523084 4.650308 3.412319 5.149561 3.860225 2.152816 4.908349 5.545907 3.408865 1.082281 2.155181 5.106267 5.510388 6.188832 6.444185 5.907674 2.475493 4.984995 6.069198 4.304364 0.000000 6.490001 6.463823 7.367942 6.556291 3.372094 4.701545 5.416917 5.114302 3.396551 5.556828 4.875664 2.161456 3.802504 5.781219 5.113264 5.553980 1.083747 2.152160 8.644085 5.479473 4.765244 4.915601 2.504527 4.888744 6.434820 5.334380 0.000000 8.018821 7.963952 7.676282 6.844101 2.066386 5.336451 6.018354 6.063322 3.825162 6.958634 5.558580 3.385971 3.259189 7.377574 6.047854 6.942451 2.156392 1.085874 8.714311 5.796497 5.839286 5.089339 4.296792 4.124561 8.233635 6.010581 2.488425 0.000000 5.665416 7.610667 2.017642 3.227502 7.724030 5.596949 4.241478 4.551267 6.506709 5.217277 4.824292 7.478899 6.694813 6.022958 5.678882 6.209695 8.440966 8.508831 1.090698 5.624169 6.193327 4.739569 7.660916 6.214005 6.741422 6.199229 9.286288 9.396250 0.000000 6.021998 8.309894 2.090025 2.595980 6.577414 4.856058 3.791666 4.568623 5.647738 5.567405 4.825724 6.821836 5.553880 6.591528 5.966105 6.741198 7.704958 7.554069 1.094009 4.639100 5.658916 4.436528 7.212343 4.871365 7.443287 6.450407 8.664251 8.423425 1.788158 0.000000 5.159322 8.360549 2.089557 2.593696 7.479157 4.845461 3.779907 4.572431 6.014084 5.191566 5.261499 7.123371 6.281871 6.291284 6.347545 6.781281 8.231814 8.342432 1.093992 4.610871 5.355396 5.223664 7.275788 5.704653 6.951475 7.050377 9.139985 9.317577 1.787812 1.793208 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293712 0.2445301 0.1828788 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 1601.9630486620 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 -0.0328408626 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 1603.2113172904 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 -0.0329235039 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 1604.1739389014 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 -0.0329513162 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 1606.6790425825 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 -0.0330157901 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 1609.5584304457 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 -0.0331186786 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 1608.9013362736 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 -0.0331030860 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 1609.7262099590 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 -0.0331506016 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 1609.7977418475 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 -0.0331523569 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 1609.9696841934 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 -0.0331603771 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 1610.0872905401 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 -0.0331658836 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 1610.1057324559 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 -0.0331673399 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= 1.37D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.64131102372 -1645.82320890632 -0.181897882600 -1646.03781097405 -0.214602067728 -1646.05173165926 -0.013920685215 -1646.06006207195 -0.008330412693 -1646.06061381065 -0.000551738694 -1646.06065491901 -0.000041108362 -1646.06065924658 -0.000004327574 -1646.06065957463 -0.000000328044 -1646.06065959584 -0.000000021213 -1646.06065959904 -0.000000003203 -1646.06065959914 -0.000000000099 -1646.06065959924 -0.000000000095 -1646.06065959917 0.000000000066 -1646.06065959914 0.000000000032 -1646.06065960 15 1.641328024936e+03 -7.110103851952e+03 2.205680756025e+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. -5.27358123e-01 -3.39125182e-01 1.17545348e-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 0.003686163 -0.006480713 -0.013479591 -0.014541916 0.005557552 0.000611395 -0.016363050 -0.006144114 0.006562199 0.017753281 0.001496147 -0.004401339 0.009157382 -0.000485598 0.009054134 0.003866388 -0.000660550 -0.004451179 -0.001841647 0.008244834 -0.004734424 0.000976205 -0.001250035 0.001570461 0.000333409 -0.000135956 -0.001984678 -0.002257469 0.003341282 0.005004851 0.002036974 0.000947299 0.004689570 -0.003713254 0.001570545 -0.003722636 0.002423182 -0.008975911 -0.002736195 -0.003190588 -0.000347263 -0.003846159 -0.000652313 0.001522106 0.004670866 0.007331466 -0.002659163 -0.000332959 -0.002732012 0.003500765 -0.000797048 -0.002446637 0.009270128 0.002848442 0.002874090 -0.011915935 0.006769179 0.000594943 -0.000892594 0.000550925 -0.001266002 0.000294701 -0.000197238 0.001225369 -0.000288774 0.000336573 -0.000734701 -0.000663145 -0.000809060 0.000295194 -0.000990693 -0.000217180 -0.000358138 -0.000091664 -0.000382598 -0.000866773 0.000618755 0.000677921 -0.000813653 0.001377016 -0.000095723 0.000151817 0.001131857 0.000961126 -0.002128990 0.000059143 0.000135827 0.000821647 0.002502592 0.000496929 0.000379632 0.000547388 -0.002752391 0.017753281 0.004777819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06412898526 -1646.06413110121 -0.000002115948 -1646.06413105534 0.000000045869 -1646.06413114647 -0.000000091130 -1646.06413114782 -0.000000001353 -1646.06413114827 -0.000000000450 -1646.06413114832 -0.000000000044 -1646.06413114827 0.000000000050 -1646.06413115 8 1.640792189732e+03 -7.095827287177e+03 2.198899186115e+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) PT64331.800S Thu Nov 25 10:54:05 2021 -3.38731121e-01 -1.66517804e-01 3.44719216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0641311 8.828E-9 4.299E-6 -10.0124058,8.8910383,1.1213675,-4.1589083,-5.3792132,-5.8791549 C01 [X(C14H12Cl2N2O1)] -0.3107793 0.1345998 -0.3828804 0.000003565 -0.000000278 -0.000003282 0.000000307 -0.000002466 -0.000008442 -0.000007486 -0.000003188 -0.000001517 0.000009468 0.000010356 0.000005073 -0.000009355 0.000004546 0.000000875 0.000002619 0.000000763 -0.000005312 -0.000006332 -0.000003559 -0.000003054 0.000008297 0.000000474 -0.000001495 -0.000000206 -0.000005061 0.000007773 0.000004728 0.000003505 -0.000001671 -0.000004789 -0.000001653 0.000000193 -0.000002246 0.000002520 0.000005748 0.000002126 0.000005732 0.000004338 0.000000319 -0.000000627 -0.000007700 -0.000003433 -0.000000604 -0.000005284 0.000003085 -0.000002773 -0.000005537 -0.000002284 -0.000000558 -0.000000732 0.000000777 -0.000008270 0.000012594 0.000003418 -0.000002317 -0.000003221 0.000002037 0.000001577 0.000005420 0.000007582 0.000002551 0.000004672 -0.000003555 -0.000000835 -0.000001317 0.000001582 0.000001691 0.000002390 -0.000003118 0.000000207 0.000006373 0.000004545 -0.000000893 -0.000006449 -0.000003306 -0.000001826 -0.000005407 -0.000001544 0.000000370 0.000003085 -0.000004654 0.000000988 0.000004688 -0.000000785 -0.000001182 -0.000003897 -0.000002843 0.000000055 0.000000717 0.000001478 0.000000753 0.000000379 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-DEPAZ22 PAULAPLA Optimization pyrifenox_Z CONF19 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_Z CONF19 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_Z/octanol/CONF19/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 1.7626 1.7619 1.4 1.4337 1.2779 1.3381 1.3405 1.5132 1.5139 1.0917 1.0939 1.491 1.3953 1.3986 1.3952 1.3975 1.3917 1.3899 1.0834 1.3918 1.085 1.0869 1.3894 1.0817 1.391 1.0823 1.3921 1.0837 1.0859 1.0907 1.094 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.5024 112.8667 117.4956 111.4688 108.5236 108.6048 110.8069 109.4262 107.9162 117.5107 124.0983 118.342 122.3253 119.6498 117.9766 121.992 120.4831 117.478 119.8941 118.0461 122.0574 121.4144 119.0128 119.5703 119.2116 120.1959 120.5924 124.0481 116.3139 119.6379 118.0628 120.7838 121.1533 118.6655 120.6023 120.7318 118.7511 119.4266 121.8224 118.6232 121.1413 120.2354 123.143 116.3879 120.469 105.3118 110.8393 110.8022 109.8675 109.8372 110.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 178.983 -179.8637 61.3702 -61.1529 179.9458 2.5411 0.1617 -179.8285 -0.2099 179.8693 -118.891 58.6673 3.4074 -179.0343 120.4795 -61.9623 -93.9185 83.5278 145.1077 -37.446 26.2283 -156.3254 -103.7141 78.8676 78.9013 -98.517 3.2397 -177.3352 -179.3008 0.1243 177.2667 -2.1611 -0.2632 -179.691 177.6088 -2.2869 0.0894 -179.8063 -177.6639 2.3259 -0.1051 179.8847 179.5865 -0.2803 0.1513 -179.7155 0.1209 -179.6649 179.5456 -0.2403 -0.1356 179.9321 179.7596 -0.1726 179.683 -0.3025 -0.4507 179.5637 -179.8151 0.1704 -0.0295 179.956 0.2018 -179.8805 -179.8653 0.0524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00315 0.00333 0.00471 0.01443 0.01489 0.01577 0.01673 0.01679 0.01720 0.01862 0.02016 0.02192 0.02430 0.02476 0.02488 0.02750 0.02801 0.02991 0.02998 0.03242 0.03497 0.03838 0.04623 0.05123 0.05914 0.08222 0.08363 0.08416 0.10851 0.11295 0.11711 0.11899 0.12034 0.12300 0.12888 0.12988 0.13249 0.15252 0.15417 0.16748 0.17472 0.17773 0.18065 0.18410 0.18502 0.18647 0.19043 0.19594 0.19796 0.20680 0.21658 0.22651 0.22795 0.24834 0.25291 0.27755 0.28396 0.29486 0.30984 0.31601 0.32270 0.33038 0.33625 0.33944 0.34215 0.34266 0.34896 0.35133 0.35554 0.35861 0.35944 0.36269 0.36348 0.36560 0.41589 0.41602 0.43146 0.43244 0.46323 0.46390 0.46536 0.47028 0.49186 0.50629 0.53776 0.71605 Angle between quadratic step and forces= 74.49 degrees. 1 2 3 0.00135789 0.00000119 0.00000000 0.00000078 0.00000000 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 3.33088 3.32942 2.64560 2.70924 2.41488 2.52868 2.53318 2.85951 2.86088 2.06304 2.06712 2.81759 2.63675 2.64292 2.63663 2.64098 2.62985 2.62648 2.04726 2.63021 2.05044 2.05402 2.62562 2.04416 2.62859 2.04521 2.63066 2.04799 2.05200 2.06112 2.06738 2.06734 1.91118 1.96990 2.05069 1.94550 1.89409 1.89551 1.93395 1.90985 1.88349 2.05095 2.16592 2.06546 2.13498 2.08828 2.05908 2.12916 2.10283 2.05038 2.09255 2.06029 2.13030 2.11908 2.07717 2.08690 2.08063 2.09781 2.10473 2.16505 2.03006 2.08808 2.06058 2.10807 2.11452 2.07110 2.10491 2.10717 2.07260 2.08439 2.12620 2.07037 2.11431 2.09850 2.14925 2.03135 2.10258 1.83804 1.93451 1.93386 1.91755 1.91702 1.92130 3.12384 -3.13921 1.07111 -1.06732 3.14065 0.04435 0.00282 -3.13860 -0.00366 3.13931 -2.07504 1.02394 0.05947 -3.12474 2.10276 -1.08145 -1.63919 1.45783 2.53261 -0.65356 0.45777 -2.72839 -1.81015 1.37650 1.37709 -1.71945 0.05654 -3.09508 -3.12939 0.00217 3.09389 -0.03772 -0.00459 -3.13620 3.09986 -0.03991 0.00156 -3.13821 -3.10082 0.04060 -0.00183 3.13958 3.13438 -0.00489 0.00264 -3.13663 0.00211 -3.13574 3.13366 -0.00419 -0.00237 3.14041 3.13740 -0.00301 3.13606 -0.00528 -0.00787 3.13398 -3.13837 0.00297 -0.00052 3.14082 0.00352 -3.13951 -3.13924 0.00091 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00032 0.00032 0.00031 0.00006 0.00017 -0.00002 -0.00001 0.00002 0.00005 0.00033 0.00022 0.00029 0.00018 0.00030 0.00019 0.00193 0.00201 0.00196 0.00204 0.00197 0.00205 -0.00035 -0.00033 -0.00023 -0.00021 0.00011 0.00005 0.00009 0.00003 -0.00007 -0.00003 -0.00005 -0.00001 0.00008 0.00007 0.00000 -0.00001 -0.00006 -0.00007 0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00002 -0.00002 3.33088 3.32942 2.64564 2.70924 2.41488 2.52869 2.53315 2.85954 2.86088 2.06303 2.06711 2.81757 2.63676 2.64293 2.63666 2.64097 2.62985 2.62647 2.04726 2.63018 2.05044 2.05402 2.62561 2.04415 2.62858 2.04521 2.63068 2.04799 2.05201 2.06112 2.06738 2.06734 1.91116 1.96989 2.05070 1.94549 1.89408 1.89554 1.93392 1.90986 1.88349 2.05091 2.16594 2.06548 2.13500 2.08827 2.05907 2.12913 2.10287 2.05037 2.09256 2.06027 2.13031 2.11909 2.07716 2.08689 2.08064 2.09783 2.10472 2.16505 2.03006 2.08808 2.06058 2.10807 2.11453 2.07110 2.10491 2.10717 2.07260 2.08438 2.12621 2.07036 2.11432 2.09850 2.14925 2.03137 2.10257 1.83803 1.93451 1.93387 1.91755 1.91701 1.92131 3.12387 -3.13890 1.07143 -1.06701 3.14070 0.04453 0.00280 -3.13861 -0.00365 3.13936 -2.07471 1.02416 0.05976 -3.12456 2.10306 -1.08126 -1.63726 1.45984 2.53457 -0.65151 0.45974 -2.72635 -1.81050 1.37617 1.37686 -1.71965 0.05666 -3.09503 -3.12930 0.00220 3.09382 -0.03774 -0.00464 -3.13620 3.09994 -0.03984 0.00156 -3.13822 -3.10088 0.04052 -0.00182 3.13958 3.13432 -0.00493 0.00265 -3.13661 0.00214 -3.13570 3.13365 -0.00419 -0.00237 3.14038 3.13740 -0.00303 3.13604 -0.00531 -0.00790 3.13394 -3.13836 0.00299 -0.00052 3.14082 0.00352 -3.13954 -3.13923 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.006317 0.001358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521613e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.1057324559 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 -0.0331673399 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.417246 0.000000 4.071630 6.453567 0.000000 3.790738 6.862150 1.399993 0.000000 6.946927 7.919683 6.043177 5.092394 0.000000 3.557851 6.852333 3.644525 2.389389 3.783869 0.000000 3.083762 6.037874 2.232358 1.277902 4.473538 1.513187 0.000000 2.739575 4.548065 2.658967 2.447953 4.920865 2.579727 1.491005 0.000000 4.616347 6.763195 4.564811 3.446027 2.416150 1.513915 2.501707 3.079833 0.000000 1.762626 4.006114 3.505705 3.438736 6.032767 3.360680 2.528812 1.395311 3.995042 0.000000 4.027336 4.016303 3.180438 3.241342 4.644110 3.485349 2.498452 1.398572 3.443467 2.394531 0.000000 4.745711 6.188004 5.495433 4.536384 2.793508 2.544960 3.389681 3.414856 1.395244 4.007317 3.616622 0.000000 5.867922 7.597343 4.942435 3.864820 1.338120 2.528174 3.280423 3.986350 1.397546 5.123291 4.015440 2.387311 0.000000 2.711134 2.718377 4.532230 4.698068 6.781681 4.614798 3.813079 2.438215 4.977310 1.391658 2.790601 4.682327 6.067662 0.000000 4.540381 2.728938 4.278057 4.548852 5.557115 4.701837 3.786754 2.431892 4.533314 2.777950 1.389872 4.340574 5.146038 2.429706 0.000000 3.999744 1.761856 4.829487 5.123517 6.549656 5.142658 4.276225 2.786224 5.176860 2.384632 2.391941 4.804999 6.050643 1.389417 1.390989 0.000000 6.050777 6.567980 6.528130 5.643913 2.403194 3.810006 4.573053 4.481204 2.404046 5.131293 4.302468 1.391846 2.719469 5.581127 4.811466 5.414627 0.000000 7.001266 7.432725 6.723886 5.831725 1.340501 4.251682 4.975664 5.100290 2.739655 6.011856 4.742942 2.394056 2.289933 6.549684 5.383685 6.246856 1.392084 0.000000 5.223225 7.721320 1.433668 2.314201 6.942071 4.702164 3.469341 4.089654 5.670561 4.882293 4.526847 6.742366 5.840809 5.885039 5.586663 6.169485 7.744921 7.788816 0.000000 4.244958 7.889564 3.846231 2.453114 4.029598 1.091714 2.128666 3.479067 2.158231 4.288614 4.365760 3.375975 2.712185 5.604101 5.659119 6.158224 4.523401 4.738783 4.617569 0.000000 2.956761 6.786890 4.242194 3.092879 4.535871 1.093873 2.131304 2.850051 2.142443 3.163433 3.955370 2.668842 3.388419 4.387538 4.991446 5.145818 4.042658 4.765466 5.344713 1.767237 0.000000 4.883521 4.871520 3.206450 3.195725 4.029577 3.572535 2.684633 2.144623 3.316854 3.376376 1.083365 3.714459 3.499816 3.873952 2.142793 3.375597 4.212902 4.326533 4.384817 4.293252 4.290297 0.000000 4.090766 5.743141 5.652466 4.765519 3.878553 2.765154 3.519792 3.314752 2.155666 3.515939 3.738886 1.085047 3.380655 4.095326 4.284076 4.425260 2.156791 3.386025 6.971775 3.706294 2.472750 4.128646 0.000000 6.167753 8.239258 4.636182 3.534633 2.064339 2.727273 3.319146 4.305537 2.153362 5.532492 4.407272 3.378464 1.086941 6.594024 5.663210 6.622399 3.806094 3.260090 5.302667 2.531543 3.725931 3.774748 4.290214 0.000000 2.843871 2.864174 5.360571 5.542393 7.725118 5.388094 4.683264 3.416698 5.829667 2.155863 3.872310 5.437932 7.003092 1.081721 3.411408 2.157697 6.346681 7.418850 6.652292 6.354085 4.983953 4.955665 4.698151 7.549930 0.000000 5.622627 2.873912 4.984988 5.324274 5.737044 5.523084 4.650308 3.412319 5.149561 3.860225 2.152816 4.908349 5.545907 3.408865 1.082281 2.155181 5.106267 5.510388 6.188832 6.444185 5.907674 2.475493 4.984995 6.069198 4.304364 0.000000 6.490001 6.463823 7.367942 6.556291 3.372094 4.701545 5.416917 5.114302 3.396551 5.556828 4.875664 2.161456 3.802504 5.781219 5.113264 5.553980 1.083747 2.152160 8.644085 5.479473 4.765244 4.915601 2.504527 4.888744 6.434820 5.334380 0.000000 8.018821 7.963952 7.676282 6.844101 2.066386 5.336451 6.018354 6.063322 3.825162 6.958634 5.558580 3.385971 3.259189 7.377574 6.047854 6.942451 2.156392 1.085874 8.714311 5.796497 5.839286 5.089339 4.296792 4.124561 8.233635 6.010581 2.488425 0.000000 5.665416 7.610667 2.017642 3.227502 7.724030 5.596949 4.241478 4.551267 6.506709 5.217277 4.824292 7.478899 6.694813 6.022958 5.678882 6.209695 8.440966 8.508831 1.090698 5.624169 6.193327 4.739569 7.660916 6.214005 6.741422 6.199229 9.286288 9.396250 0.000000 6.021998 8.309894 2.090025 2.595980 6.577414 4.856058 3.791666 4.568623 5.647738 5.567405 4.825724 6.821836 5.553880 6.591528 5.966105 6.741198 7.704958 7.554069 1.094009 4.639100 5.658916 4.436528 7.212343 4.871365 7.443287 6.450407 8.664251 8.423425 1.788158 0.000000 5.159322 8.360549 2.089557 2.593696 7.479157 4.845461 3.779907 4.572431 6.014084 5.191566 5.261499 7.123371 6.281871 6.291284 6.347545 6.781281 8.231814 8.342432 1.093992 4.610871 5.355396 5.223664 7.275788 5.704653 6.951475 7.050377 9.139985 9.317577 1.787812 1.793208 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293712 0.2445301 0.1828788 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= 1.37D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06413114830 -1646.06413114822 0.000000000080 -1646.06413115 2 1.640792190613e+03 -7.095827291172e+03 2.198899189229e+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. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.37D+02 5.00D+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= 3.69D+01 8.95D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.37D-01 4.01D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.68D-03 3.45D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 4.60D-06 1.79D-04. 88 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 9.56D-09 8.49D-06. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.67D-11 2.82D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.58D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 602 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.423 26.399 309.941 -26.441 14.131 253.020 302.490 34.479 342.657 -38.083 20.929 302.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52028.700S Thu Nov 25 11:30:24 2021 -3.38730766e-01 -1.66517336e-01 3.44719280e-01 2.72423151e+02 2.63987874e+01 3.09941378e+02 -2.64405808e+01 1.41309682e+01 2.53019763e+02 -8.2011 -4.1288 -0.0010 0.0018 0.0020 11.5576 19.5657 21.6693 29.1103 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 18.5901 21.2982 28.7548 36.4564 60.8248 86.5369 124.3850 132.5077 165.3715 172.3229 182.6040 204.0682 243.4340 301.8715 325.3240 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-0.000002241 0.000002505 0.000005737 0.000002122 0.000005733 0.000004340 0.000000306 -0.000000623 -0.000007694 -0.000003417 -0.000000607 -0.000005291 0.000003061 -0.000002762 -0.000005530 -0.000002292 -0.000000551 -0.000000733 0.000000784 -0.000008277 0.000012602 0.000003418 -0.000002323 -0.000003219 0.000002038 0.000001575 0.000005420 0.000007582 0.000002549 0.000004676 -0.000003556 -0.000000836 -0.000001317 0.000001581 0.000001693 0.000002390 -0.000003118 0.000000210 0.000006371 0.000004544 -0.000000891 -0.000006451 -0.000003307 -0.000001826 -0.000005406 -0.000001546 0.000000374 0.000003085 -0.000004654 0.000000995 0.000004689 -0.000000785 -0.000001182 -0.000003896 -0.000002842 0.000000056 0.000000719 0.000001478 0.000000753 0.000000377 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 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_Z/octanol/CONF19/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_Z CONF19 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 1610.1057324559 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 -0.0331673399 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417246 0.000000 4.071630 6.453567 0.000000 3.790738 6.862150 1.399993 0.000000 6.946927 7.919683 6.043177 5.092394 0.000000 3.557851 6.852333 3.644525 2.389389 3.783869 0.000000 3.083762 6.037874 2.232358 1.277902 4.473538 1.513187 0.000000 2.739575 4.548065 2.658967 2.447953 4.920865 2.579727 1.491005 0.000000 4.616347 6.763195 4.564811 3.446027 2.416150 1.513915 2.501707 3.079833 0.000000 1.762626 4.006114 3.505705 3.438736 6.032767 3.360680 2.528812 1.395311 3.995042 0.000000 4.027336 4.016303 3.180438 3.241342 4.644110 3.485349 2.498452 1.398572 3.443467 2.394531 0.000000 4.745711 6.188004 5.495433 4.536384 2.793508 2.544960 3.389681 3.414856 1.395244 4.007317 3.616622 0.000000 5.867922 7.597343 4.942435 3.864820 1.338120 2.528174 3.280423 3.986350 1.397546 5.123291 4.015440 2.387311 0.000000 2.711134 2.718377 4.532230 4.698068 6.781681 4.614798 3.813079 2.438215 4.977310 1.391658 2.790601 4.682327 6.067662 0.000000 4.540381 2.728938 4.278057 4.548852 5.557115 4.701837 3.786754 2.431892 4.533314 2.777950 1.389872 4.340574 5.146038 2.429706 0.000000 3.999744 1.761856 4.829487 5.123517 6.549656 5.142658 4.276225 2.786224 5.176860 2.384632 2.391941 4.804999 6.050643 1.389417 1.390989 0.000000 6.050777 6.567980 6.528130 5.643913 2.403194 3.810006 4.573053 4.481204 2.404046 5.131293 4.302468 1.391846 2.719469 5.581127 4.811466 5.414627 0.000000 7.001266 7.432725 6.723886 5.831725 1.340501 4.251682 4.975664 5.100290 2.739655 6.011856 4.742942 2.394056 2.289933 6.549684 5.383685 6.246856 1.392084 0.000000 5.223225 7.721320 1.433668 2.314201 6.942071 4.702164 3.469341 4.089654 5.670561 4.882293 4.526847 6.742366 5.840809 5.885039 5.586663 6.169485 7.744921 7.788816 0.000000 4.244958 7.889564 3.846231 2.453114 4.029598 1.091714 2.128666 3.479067 2.158231 4.288614 4.365760 3.375975 2.712185 5.604101 5.659119 6.158224 4.523401 4.738783 4.617569 0.000000 2.956761 6.786890 4.242194 3.092879 4.535871 1.093873 2.131304 2.850051 2.142443 3.163433 3.955370 2.668842 3.388419 4.387538 4.991446 5.145818 4.042658 4.765466 5.344713 1.767237 0.000000 4.883521 4.871520 3.206450 3.195725 4.029577 3.572535 2.684633 2.144623 3.316854 3.376376 1.083365 3.714459 3.499816 3.873952 2.142793 3.375597 4.212902 4.326533 4.384817 4.293252 4.290297 0.000000 4.090766 5.743141 5.652466 4.765519 3.878553 2.765154 3.519792 3.314752 2.155666 3.515939 3.738886 1.085047 3.380655 4.095326 4.284076 4.425260 2.156791 3.386025 6.971775 3.706294 2.472750 4.128646 0.000000 6.167753 8.239258 4.636182 3.534633 2.064339 2.727273 3.319146 4.305537 2.153362 5.532492 4.407272 3.378464 1.086941 6.594024 5.663210 6.622399 3.806094 3.260090 5.302667 2.531543 3.725931 3.774748 4.290214 0.000000 2.843871 2.864174 5.360571 5.542393 7.725118 5.388094 4.683264 3.416698 5.829667 2.155863 3.872310 5.437932 7.003092 1.081721 3.411408 2.157697 6.346681 7.418850 6.652292 6.354085 4.983953 4.955665 4.698151 7.549930 0.000000 5.622627 2.873912 4.984988 5.324274 5.737044 5.523084 4.650308 3.412319 5.149561 3.860225 2.152816 4.908349 5.545907 3.408865 1.082281 2.155181 5.106267 5.510388 6.188832 6.444185 5.907674 2.475493 4.984995 6.069198 4.304364 0.000000 6.490001 6.463823 7.367942 6.556291 3.372094 4.701545 5.416917 5.114302 3.396551 5.556828 4.875664 2.161456 3.802504 5.781219 5.113264 5.553980 1.083747 2.152160 8.644085 5.479473 4.765244 4.915601 2.504527 4.888744 6.434820 5.334380 0.000000 8.018821 7.963952 7.676282 6.844101 2.066386 5.336451 6.018354 6.063322 3.825162 6.958634 5.558580 3.385971 3.259189 7.377574 6.047854 6.942451 2.156392 1.085874 8.714311 5.796497 5.839286 5.089339 4.296792 4.124561 8.233635 6.010581 2.488425 0.000000 5.665416 7.610667 2.017642 3.227502 7.724030 5.596949 4.241478 4.551267 6.506709 5.217277 4.824292 7.478899 6.694813 6.022958 5.678882 6.209695 8.440966 8.508831 1.090698 5.624169 6.193327 4.739569 7.660916 6.214005 6.741422 6.199229 9.286288 9.396250 0.000000 6.021998 8.309894 2.090025 2.595980 6.577414 4.856058 3.791666 4.568623 5.647738 5.567405 4.825724 6.821836 5.553880 6.591528 5.966105 6.741198 7.704958 7.554069 1.094009 4.639100 5.658916 4.436528 7.212343 4.871365 7.443287 6.450407 8.664251 8.423425 1.788158 0.000000 5.159322 8.360549 2.089557 2.593696 7.479157 4.845461 3.779907 4.572431 6.014084 5.191566 5.261499 7.123371 6.281871 6.291284 6.347545 6.781281 8.231814 8.342432 1.093992 4.610871 5.355396 5.223664 7.275788 5.704653 6.951475 7.050377 9.139985 9.317577 1.787812 1.793208 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293712 0.2445301 0.1828788 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= 1.37D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06413114834 -1646.06413115 1 1.640792190222e+03 -7.095827289957e+03 2.198899188404e+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. PT636.300S Thu Nov 25 11:30:54 2021 GINC-DEPAZ22 PAULAPLA 25-Nov-2021 0 Wavefunction pyrifenox_Z CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641311 RMSD=3.603e-09 Dipole=-0.3107787,0.1345993,-0.3828801 Quadrupole=-10.0124046,8.8910346,1.1213699,-4.1589109,-5.3792129,-5.8791548 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5331816283 -1.2957416109 -2.6418965259 0 -4.3708858217 1.1349642564 0.3094158222 0 0.542836669 -3.0080362025 0.8919967889 0 1.5923784391 -2.2602265095 0.3449842271 0 3.2985796185 2.2699626015 1.925724148 0 2.2647827531 -0.2297797753 -0.7200683919 0 1.2121812064 -1.1263065069 -0.1052471485 0 -0.1854133257 -0.6154777637 -0.0110088639 0 2.3863830447 1.0784464401 0.0320585111 0 -1.052371405 -0.6079951175 -1.1042697497 0 -0.643934994 -0.0727759045 1.1936639206 0 1.6848340638 2.2210299701 -0.3539945952 0 3.1761399552 1.1644167797 1.1818537677 0 -2.3375484957 -0.0801442199 -1.0242345949 0 -1.9206092087 0.4649091031 1.3065483425 0 -2.7502660143 0.4541586109 0.1901234003 0 1.8008787096 3.3794737041 0.4087479935 0 2.6151341881 3.3558784388 1.5376093327 0 1.0433890954 -4.2704354449 1.351560813 0 3.2164971801 -0.7646274228 -0.7242168364 0 1.9877399861 -0.0278380502 -1.7588293387 0 0.0171232902 -0.0653340032 2.0519331713 0 1.0558557966 2.2025802106 -1.2379480427 0 3.7361819159 0.2946777625 1.5155404369 0 -2.9942700435 -0.0891560829 -1.8837441476 0 -2.2600375127 0.8863941229 2.2438163379 0 1.2708653343 4.2848725735 0.1370002359 0 2.7258144505 4.2420645461 2.1553041832 0 0.1767652579 -4.7931012403 1.7582618732 0 1.79401005 -4.1296389433 2.1348874286 0 1.4682312544 -4.8448222035 0.5230640516 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_Z/octanol/CONF19/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_Z CONF19 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 1610.1057324559 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 -0.0331673399 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417246 0.000000 4.071630 6.453567 0.000000 3.790738 6.862150 1.399993 0.000000 6.946927 7.919683 6.043177 5.092394 0.000000 3.557851 6.852333 3.644525 2.389389 3.783869 0.000000 3.083762 6.037874 2.232358 1.277902 4.473538 1.513187 0.000000 2.739575 4.548065 2.658967 2.447953 4.920865 2.579727 1.491005 0.000000 4.616347 6.763195 4.564811 3.446027 2.416150 1.513915 2.501707 3.079833 0.000000 1.762626 4.006114 3.505705 3.438736 6.032767 3.360680 2.528812 1.395311 3.995042 0.000000 4.027336 4.016303 3.180438 3.241342 4.644110 3.485349 2.498452 1.398572 3.443467 2.394531 0.000000 4.745711 6.188004 5.495433 4.536384 2.793508 2.544960 3.389681 3.414856 1.395244 4.007317 3.616622 0.000000 5.867922 7.597343 4.942435 3.864820 1.338120 2.528174 3.280423 3.986350 1.397546 5.123291 4.015440 2.387311 0.000000 2.711134 2.718377 4.532230 4.698068 6.781681 4.614798 3.813079 2.438215 4.977310 1.391658 2.790601 4.682327 6.067662 0.000000 4.540381 2.728938 4.278057 4.548852 5.557115 4.701837 3.786754 2.431892 4.533314 2.777950 1.389872 4.340574 5.146038 2.429706 0.000000 3.999744 1.761856 4.829487 5.123517 6.549656 5.142658 4.276225 2.786224 5.176860 2.384632 2.391941 4.804999 6.050643 1.389417 1.390989 0.000000 6.050777 6.567980 6.528130 5.643913 2.403194 3.810006 4.573053 4.481204 2.404046 5.131293 4.302468 1.391846 2.719469 5.581127 4.811466 5.414627 0.000000 7.001266 7.432725 6.723886 5.831725 1.340501 4.251682 4.975664 5.100290 2.739655 6.011856 4.742942 2.394056 2.289933 6.549684 5.383685 6.246856 1.392084 0.000000 5.223225 7.721320 1.433668 2.314201 6.942071 4.702164 3.469341 4.089654 5.670561 4.882293 4.526847 6.742366 5.840809 5.885039 5.586663 6.169485 7.744921 7.788816 0.000000 4.244958 7.889564 3.846231 2.453114 4.029598 1.091714 2.128666 3.479067 2.158231 4.288614 4.365760 3.375975 2.712185 5.604101 5.659119 6.158224 4.523401 4.738783 4.617569 0.000000 2.956761 6.786890 4.242194 3.092879 4.535871 1.093873 2.131304 2.850051 2.142443 3.163433 3.955370 2.668842 3.388419 4.387538 4.991446 5.145818 4.042658 4.765466 5.344713 1.767237 0.000000 4.883521 4.871520 3.206450 3.195725 4.029577 3.572535 2.684633 2.144623 3.316854 3.376376 1.083365 3.714459 3.499816 3.873952 2.142793 3.375597 4.212902 4.326533 4.384817 4.293252 4.290297 0.000000 4.090766 5.743141 5.652466 4.765519 3.878553 2.765154 3.519792 3.314752 2.155666 3.515939 3.738886 1.085047 3.380655 4.095326 4.284076 4.425260 2.156791 3.386025 6.971775 3.706294 2.472750 4.128646 0.000000 6.167753 8.239258 4.636182 3.534633 2.064339 2.727273 3.319146 4.305537 2.153362 5.532492 4.407272 3.378464 1.086941 6.594024 5.663210 6.622399 3.806094 3.260090 5.302667 2.531543 3.725931 3.774748 4.290214 0.000000 2.843871 2.864174 5.360571 5.542393 7.725118 5.388094 4.683264 3.416698 5.829667 2.155863 3.872310 5.437932 7.003092 1.081721 3.411408 2.157697 6.346681 7.418850 6.652292 6.354085 4.983953 4.955665 4.698151 7.549930 0.000000 5.622627 2.873912 4.984988 5.324274 5.737044 5.523084 4.650308 3.412319 5.149561 3.860225 2.152816 4.908349 5.545907 3.408865 1.082281 2.155181 5.106267 5.510388 6.188832 6.444185 5.907674 2.475493 4.984995 6.069198 4.304364 0.000000 6.490001 6.463823 7.367942 6.556291 3.372094 4.701545 5.416917 5.114302 3.396551 5.556828 4.875664 2.161456 3.802504 5.781219 5.113264 5.553980 1.083747 2.152160 8.644085 5.479473 4.765244 4.915601 2.504527 4.888744 6.434820 5.334380 0.000000 8.018821 7.963952 7.676282 6.844101 2.066386 5.336451 6.018354 6.063322 3.825162 6.958634 5.558580 3.385971 3.259189 7.377574 6.047854 6.942451 2.156392 1.085874 8.714311 5.796497 5.839286 5.089339 4.296792 4.124561 8.233635 6.010581 2.488425 0.000000 5.665416 7.610667 2.017642 3.227502 7.724030 5.596949 4.241478 4.551267 6.506709 5.217277 4.824292 7.478899 6.694813 6.022958 5.678882 6.209695 8.440966 8.508831 1.090698 5.624169 6.193327 4.739569 7.660916 6.214005 6.741422 6.199229 9.286288 9.396250 0.000000 6.021998 8.309894 2.090025 2.595980 6.577414 4.856058 3.791666 4.568623 5.647738 5.567405 4.825724 6.821836 5.553880 6.591528 5.966105 6.741198 7.704958 7.554069 1.094009 4.639100 5.658916 4.436528 7.212343 4.871365 7.443287 6.450407 8.664251 8.423425 1.788158 0.000000 5.159322 8.360549 2.089557 2.593696 7.479157 4.845461 3.779907 4.572431 6.014084 5.191566 5.261499 7.123371 6.281871 6.291284 6.347545 6.781281 8.231814 8.342432 1.093992 4.610871 5.355396 5.223664 7.275788 5.704653 6.951475 7.050377 9.139985 9.317577 1.787812 1.793208 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293712 0.2445301 0.1828788 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= 1.37D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.72D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06413114834 -1646.06413115 1 1.640792190222e+03 -7.095827289957e+03 2.198899188404e+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 4.8624 254.98 0.0171 0.000 72 77 0.20660 73 77 0.40681 73 79 -0.11735 74 77 -0.29216 75 77 -0.19740 76 77 -0.33464 -1645.88544013 2 Singlet-A 4.9826 248.83 0.0031 0.000 72 78 -0.21452 73 78 0.24353 74 78 0.14578 75 77 -0.18581 75 78 0.18070 75 79 -0.30062 76 77 0.15335 76 79 0.38856 3 Singlet-A 5.0519 245.42 0.0395 0.000 73 77 -0.10468 75 78 0.16524 76 77 -0.19580 76 78 0.60654 76 79 -0.12030 4 Singlet-A 5.1459 240.94 0.1394 0.000 73 77 0.11353 74 77 -0.27684 74 80 -0.13910 75 79 0.11004 76 77 0.49396 76 78 0.19523 76 80 -0.11037 5 Singlet-A 5.1876 239.00 0.0091 0.000 72 80 0.15404 73 78 -0.24222 73 80 0.30901 74 77 0.10929 74 78 0.14909 74 80 -0.20681 75 77 0.16542 75 78 0.11614 75 79 0.14996 75 80 -0.16362 76 79 0.22952 76 80 -0.20935 6 Singlet-A 5.2675 235.38 0.0480 0.000 73 80 -0.10251 74 77 -0.29075 74 78 -0.13461 75 77 0.42821 75 78 0.31551 76 79 0.15753 76 80 0.14484 7 Singlet-A 5.2736 235.10 0.0107 0.000 72 78 0.10279 72 79 0.14352 73 80 -0.10246 74 77 0.16090 74 78 -0.12459 75 78 -0.18137 75 79 0.35542 76 78 0.15822 76 79 0.42345 8 Singlet-A 5.4032 229.46 0.0422 0.000 72 77 0.13228 73 77 0.28599 74 77 0.32557 74 78 -0.23832 75 78 0.34767 76 77 0.20113 76 79 -0.13241 9 Singlet-A 5.4333 228.20 0.0031 0.000 72 78 0.25377 74 78 0.47986 75 77 -0.14728 75 78 0.19374 75 79 0.19853 76 78 -0.10212 76 80 0.20072 10 Singlet-A 5.4484 227.56 0.0727 0.000 72 77 0.14324 73 77 0.28863 73 78 0.13750 73 79 -0.11815 74 77 0.15902 74 78 0.26880 75 77 0.40169 75 78 -0.18516 75 79 -0.16492 76 78 0.11914 PT22361.700S Thu Nov 25 11:46:32 2021 GINC-DEPAZ22 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641311 RMSD=4.128e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5331816283 -1.2957416109 -2.6418965259 0 -4.3708858217 1.1349642564 0.3094158222 0 0.542836669 -3.0080362025 0.8919967889 0 1.5923784391 -2.2602265095 0.3449842271 0 3.2985796185 2.2699626015 1.925724148 0 2.2647827531 -0.2297797753 -0.7200683919 0 1.2121812064 -1.1263065069 -0.1052471485 0 -0.1854133257 -0.6154777637 -0.0110088639 0 2.3863830447 1.0784464401 0.0320585111 0 -1.052371405 -0.6079951175 -1.1042697497 0 -0.643934994 -0.0727759045 1.1936639206 0 1.6848340638 2.2210299701 -0.3539945952 0 3.1761399552 1.1644167797 1.1818537677 0 -2.3375484957 -0.0801442199 -1.0242345949 0 -1.9206092087 0.4649091031 1.3065483425 0 -2.7502660143 0.4541586109 0.1901234003 0 1.8008787096 3.3794737041 0.4087479935 0 2.6151341881 3.3558784388 1.5376093327 0 1.0433890954 -4.2704354449 1.351560813 0 3.2164971801 -0.7646274228 -0.7242168364 0 1.9877399861 -0.0278380502 -1.7588293387 0 0.0171232902 -0.0653340032 2.0519331713 0 1.0558557966 2.2025802106 -1.2379480427 0 3.7361819159 0.2946777625 1.5155404369 0 -2.9942700435 -0.0891560829 -1.8837441476 0 -2.2600375127 0.8863941229 2.2438163379 0 1.2708653343 4.2848725735 0.1370002359 0 2.7258144505 4.2420645461 2.1553041832 0 0.1767652579 -4.7931012403 1.7582618732 0 1.79401005 -4.1296389433 2.1348874286 0 1.4682312544 -4.8448222035 0.5230640516 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_Z/octanol/CONF19/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_Z CONF19 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 1610.1057324559 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 -0.0331673399 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.417246 0.000000 4.071630 6.453567 0.000000 3.790738 6.862150 1.399993 0.000000 6.946927 7.919683 6.043177 5.092394 0.000000 3.557851 6.852333 3.644525 2.389389 3.783869 0.000000 3.083762 6.037874 2.232358 1.277902 4.473538 1.513187 0.000000 2.739575 4.548065 2.658967 2.447953 4.920865 2.579727 1.491005 0.000000 4.616347 6.763195 4.564811 3.446027 2.416150 1.513915 2.501707 3.079833 0.000000 1.762626 4.006114 3.505705 3.438736 6.032767 3.360680 2.528812 1.395311 3.995042 0.000000 4.027336 4.016303 3.180438 3.241342 4.644110 3.485349 2.498452 1.398572 3.443467 2.394531 0.000000 4.745711 6.188004 5.495433 4.536384 2.793508 2.544960 3.389681 3.414856 1.395244 4.007317 3.616622 0.000000 5.867922 7.597343 4.942435 3.864820 1.338120 2.528174 3.280423 3.986350 1.397546 5.123291 4.015440 2.387311 0.000000 2.711134 2.718377 4.532230 4.698068 6.781681 4.614798 3.813079 2.438215 4.977310 1.391658 2.790601 4.682327 6.067662 0.000000 4.540381 2.728938 4.278057 4.548852 5.557115 4.701837 3.786754 2.431892 4.533314 2.777950 1.389872 4.340574 5.146038 2.429706 0.000000 3.999744 1.761856 4.829487 5.123517 6.549656 5.142658 4.276225 2.786224 5.176860 2.384632 2.391941 4.804999 6.050643 1.389417 1.390989 0.000000 6.050777 6.567980 6.528130 5.643913 2.403194 3.810006 4.573053 4.481204 2.404046 5.131293 4.302468 1.391846 2.719469 5.581127 4.811466 5.414627 0.000000 7.001266 7.432725 6.723886 5.831725 1.340501 4.251682 4.975664 5.100290 2.739655 6.011856 4.742942 2.394056 2.289933 6.549684 5.383685 6.246856 1.392084 0.000000 5.223225 7.721320 1.433668 2.314201 6.942071 4.702164 3.469341 4.089654 5.670561 4.882293 4.526847 6.742366 5.840809 5.885039 5.586663 6.169485 7.744921 7.788816 0.000000 4.244958 7.889564 3.846231 2.453114 4.029598 1.091714 2.128666 3.479067 2.158231 4.288614 4.365760 3.375975 2.712185 5.604101 5.659119 6.158224 4.523401 4.738783 4.617569 0.000000 2.956761 6.786890 4.242194 3.092879 4.535871 1.093873 2.131304 2.850051 2.142443 3.163433 3.955370 2.668842 3.388419 4.387538 4.991446 5.145818 4.042658 4.765466 5.344713 1.767237 0.000000 4.883521 4.871520 3.206450 3.195725 4.029577 3.572535 2.684633 2.144623 3.316854 3.376376 1.083365 3.714459 3.499816 3.873952 2.142793 3.375597 4.212902 4.326533 4.384817 4.293252 4.290297 0.000000 4.090766 5.743141 5.652466 4.765519 3.878553 2.765154 3.519792 3.314752 2.155666 3.515939 3.738886 1.085047 3.380655 4.095326 4.284076 4.425260 2.156791 3.386025 6.971775 3.706294 2.472750 4.128646 0.000000 6.167753 8.239258 4.636182 3.534633 2.064339 2.727273 3.319146 4.305537 2.153362 5.532492 4.407272 3.378464 1.086941 6.594024 5.663210 6.622399 3.806094 3.260090 5.302667 2.531543 3.725931 3.774748 4.290214 0.000000 2.843871 2.864174 5.360571 5.542393 7.725118 5.388094 4.683264 3.416698 5.829667 2.155863 3.872310 5.437932 7.003092 1.081721 3.411408 2.157697 6.346681 7.418850 6.652292 6.354085 4.983953 4.955665 4.698151 7.549930 0.000000 5.622627 2.873912 4.984988 5.324274 5.737044 5.523084 4.650308 3.412319 5.149561 3.860225 2.152816 4.908349 5.545907 3.408865 1.082281 2.155181 5.106267 5.510388 6.188832 6.444185 5.907674 2.475493 4.984995 6.069198 4.304364 0.000000 6.490001 6.463823 7.367942 6.556291 3.372094 4.701545 5.416917 5.114302 3.396551 5.556828 4.875664 2.161456 3.802504 5.781219 5.113264 5.553980 1.083747 2.152160 8.644085 5.479473 4.765244 4.915601 2.504527 4.888744 6.434820 5.334380 0.000000 8.018821 7.963952 7.676282 6.844101 2.066386 5.336451 6.018354 6.063322 3.825162 6.958634 5.558580 3.385971 3.259189 7.377574 6.047854 6.942451 2.156392 1.085874 8.714311 5.796497 5.839286 5.089339 4.296792 4.124561 8.233635 6.010581 2.488425 0.000000 5.665416 7.610667 2.017642 3.227502 7.724030 5.596949 4.241478 4.551267 6.506709 5.217277 4.824292 7.478899 6.694813 6.022958 5.678882 6.209695 8.440966 8.508831 1.090698 5.624169 6.193327 4.739569 7.660916 6.214005 6.741422 6.199229 9.286288 9.396250 0.000000 6.021998 8.309894 2.090025 2.595980 6.577414 4.856058 3.791666 4.568623 5.647738 5.567405 4.825724 6.821836 5.553880 6.591528 5.966105 6.741198 7.704958 7.554069 1.094009 4.639100 5.658916 4.436528 7.212343 4.871365 7.443287 6.450407 8.664251 8.423425 1.788158 0.000000 5.159322 8.360549 2.089557 2.593696 7.479157 4.845461 3.779907 4.572431 6.014084 5.191566 5.261499 7.123371 6.281871 6.291284 6.347545 6.781281 8.231814 8.342432 1.093992 4.610871 5.355396 5.223664 7.275788 5.704653 6.951475 7.050377 9.139985 9.317577 1.787812 1.793208 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293712 0.2445301 0.1828788 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= 1.11D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.48D-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= 973 968 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06761685776 -1646.12388785339 -0.056270995631 -1646.12384168158 0.000046171810 -1646.12423744335 -0.000395761772 -1646.12427255656 -0.000035113203 -1646.12427560734 -0.000003050789 -1646.12427591158 -0.000000304234 -1646.12427592994 -0.000000018363 -1646.12427593242 -0.000000002475 -1646.12427593324 -0.000000000829 -1646.12427593298 0.000000000268 -1646.12427593293 0.000000000048 -1646.12427593 12 1.640523792983e+03 -7.095926359784e+03 2.199206510686e+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. PT23666.500S Thu Nov 25 12:03:02 2021 GINC-DEPAZ22 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1242759 RMSD=4.890e-09 Dipole=-0.3215098,0.1327808,-0.3743338 Quadrupole=-9.7909567,8.6318951,1.1590615,-3.7590463,-5.3247719,-5.772535 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5331816283 -1.2957416109 -2.6418965259 0 -4.3708858217 1.1349642564 0.3094158222 0 0.542836669 -3.0080362025 0.8919967889 0 1.5923784391 -2.2602265095 0.3449842271 0 3.2985796185 2.2699626015 1.925724148 0 2.2647827531 -0.2297797753 -0.7200683919 0 1.2121812064 -1.1263065069 -0.1052471485 0 -0.1854133257 -0.6154777637 -0.0110088639 0 2.3863830447 1.0784464401 0.0320585111 0 -1.052371405 -0.6079951175 -1.1042697497 0 -0.643934994 -0.0727759045 1.1936639206 0 1.6848340638 2.2210299701 -0.3539945952 0 3.1761399552 1.1644167797 1.1818537677 0 -2.3375484957 -0.0801442199 -1.0242345949 0 -1.9206092087 0.4649091031 1.3065483425 0 -2.7502660143 0.4541586109 0.1901234003 0 1.8008787096 3.3794737041 0.4087479935 0 2.6151341881 3.3558784388 1.5376093327 0 1.0433890954 -4.2704354449 1.351560813 0 3.2164971801 -0.7646274228 -0.7242168364 0 1.9877399861 -0.0278380502 -1.7588293387 0 0.0171232902 -0.0653340032 2.0519331713 0 1.0558557966 2.2025802106 -1.2379480427 0 3.7361819159 0.2946777625 1.5155404369 0 -2.9942700435 -0.0891560829 -1.8837441476 0 -2.2600375127 0.8863941229 2.2438163379 0 1.2708653343 4.2848725735 0.1370002359 0 2.7258144505 4.2420645461 2.1553041832 0 0.1767652579 -4.7931012403 1.7582618732 0 1.79401005 -4.1296389433 2.1348874286 0 1.4682312544 -4.8448222035 0.5230640516