Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization pyrifenox_Z CONF37 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-2894789/Gau-861.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894789/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF37/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 CONF37 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 1.7304 1.7277 1.3623 1.4141 1.2675 1.3262 1.3271 1.5055 1.4984 1.0921 1.0952 1.4826 1.3891 1.3909 1.3889 1.3902 1.3854 1.384 1.0822 1.3853 1.0832 1.086 1.3846 1.0811 1.386 1.0811 1.3864 1.0815 1.0844 1.0928 1.0926 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 109.9587 113.3033 117.8008 114.008 108.8325 107.7028 110.0882 110.5473 105.2647 118.9427 123.5964 117.3842 121.3633 120.5856 118.0505 122.3131 120.3936 117.2838 119.4899 118.558 121.9472 121.3421 119.4655 119.1912 119.196 120.4033 120.3996 124.1184 116.2153 119.6658 118.3357 120.6509 121.0118 118.9238 120.2519 120.8237 118.9915 119.6113 121.3971 118.5372 121.2003 120.2623 123.063 116.6009 120.3357 111.8928 112.0188 106.1061 109.0824 108.765 108.8539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -177.6491 60.9775 -61.8812 179.4598 178.198 1.4694 0.0716 179.8117 -0.2681 179.9675 20.9536 -162.115 144.2636 -38.8051 -102.1043 74.827 -84.2264 94.6168 153.1477 -28.0091 37.2696 -143.8872 -104.746 75.5396 78.478 -101.2363 1.7799 -179.0408 -178.4988 0.6805 179.0223 -0.5759 -0.7013 179.7005 178.9733 -1.422 0.096 179.7008 -178.8897 1.3787 0.0103 -179.7214 178.881 -0.6677 -0.3057 -179.8544 0.3522 -179.9386 179.9515 -0.3393 -0.2759 179.8117 -179.8807 0.2069 -179.9526 -0.0663 -0.4056 179.4807 179.9281 0.0425 0.2207 -179.6649 0.3744 -179.8697 -179.7123 0.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1588.2539032360 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= 2.70D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.70D-07 NBFU= 503 Berny optimization. local minimum Step number 23 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00399 0.00501 0.01427 0.01618 0.01821 0.01849 0.02017 0.02220 0.02246 0.02262 0.02268 0.02276 0.02278 0.02285 0.02302 0.02314 0.02331 0.02406 0.02509 0.02545 0.02612 0.02907 0.04661 0.06351 0.06756 0.10224 0.10484 0.10777 0.13538 0.15024 0.15813 0.15990 0.16000 0.16005 0.16009 0.16018 0.16060 0.16087 0.16282 0.19266 0.22000 0.22285 0.22886 0.23205 0.23543 0.23771 0.24404 0.24733 0.25039 0.25233 0.25933 0.26372 0.26617 0.29833 0.32412 0.32687 0.34082 0.34347 0.34440 0.34515 0.34585 0.34969 0.35280 0.35465 0.35558 0.35640 0.35805 0.35834 0.35912 0.35975 0.40600 0.42803 0.43437 0.43568 0.44944 0.45562 0.46707 0.47779 0.48052 0.48222 0.48356 0.50177 0.52696 0.57372 0.58938 0.82429 -1.46991379e-08 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 3.32729 3.32947 2.64422 2.70813 2.41265 2.52851 2.53251 2.85913 2.84653 2.07125 2.07111 2.81722 2.64031 2.64124 2.63545 2.64025 2.62880 2.62850 2.04830 2.63000 2.05084 2.05424 2.62697 2.04399 2.62706 2.04517 2.63098 2.04810 2.05212 2.06758 2.06727 2.06124 1.90915 1.96760 2.05040 2.00518 1.87153 1.87784 1.92646 1.92703 1.84824 2.08142 2.16395 2.03780 2.13386 2.08944 2.05972 2.12747 2.10583 2.04976 2.09545 2.06006 2.12760 2.11999 2.07824 2.08491 2.08098 2.09745 2.10475 2.16595 2.02952 2.08772 2.06283 2.10732 2.11304 2.07022 2.10604 2.10693 2.07303 2.08419 2.12596 2.07050 2.11477 2.09792 2.14877 2.03188 2.10253 1.93468 1.93316 1.83851 1.92031 1.91826 1.91746 3.06798 1.05161 -1.08519 3.12567 3.13318 -0.00138 0.00175 -3.14034 -0.00355 3.14088 0.00708 -3.14104 2.15520 -0.99292 -2.14657 0.98850 -1.57696 1.54718 2.58778 -0.57127 0.55024 -2.60881 -1.34518 1.81671 1.80328 -1.31802 -0.00096 -3.12902 3.12067 -0.00739 3.13441 -0.01664 0.01225 -3.13880 3.12448 -0.01637 -0.00020 -3.14105 -3.12483 0.01728 0.00007 -3.14101 -3.12955 0.01050 -0.00122 3.13883 -0.00833 3.13363 -3.14043 0.00153 -0.00145 3.13934 3.13940 -0.00300 -3.14005 0.00543 0.00309 -3.13462 -3.13844 -0.00076 0.00278 3.14046 0.00346 -3.14108 -3.13733 0.00132 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 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 0.00004 0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00005 -0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00013 -0.00013 -0.00013 -0.00005 0.00005 0.00001 -0.00005 0.00002 0.00001 -0.00031 -0.00040 -0.00030 -0.00039 -0.00031 -0.00040 0.00066 0.00066 0.00066 0.00066 0.00066 0.00066 -0.00018 -0.00015 -0.00009 -0.00006 0.00003 0.00002 -0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00005 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 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 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00008 0.00007 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00018 0.00010 0.00009 0.00010 0.00013 -0.00009 -0.00001 0.00006 -0.00003 0.00001 -0.00012 0.00008 -0.00014 0.00006 -0.00015 0.00005 0.00002 0.00003 0.00005 0.00006 0.00006 0.00007 0.00038 0.00040 0.00017 0.00019 -0.00005 0.00001 -0.00006 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00004 -0.00001 0.00003 -0.00004 0.00004 -0.00003 0.00006 0.00005 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00005 0.00002 0.00001 -0.00000 -0.00001 0.00004 0.00000 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00009 -0.00003 -0.00004 -0.00003 0.00008 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00043 -0.00033 -0.00044 -0.00033 -0.00046 -0.00035 0.00068 0.00069 0.00071 0.00072 0.00072 0.00073 0.00020 0.00024 0.00008 0.00013 -0.00002 0.00003 -0.00006 -0.00002 -0.00005 -0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00005 0.00003 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 3.32730 3.32946 2.64420 2.70811 2.41265 2.52853 2.53251 2.85911 2.84653 2.07126 2.07111 2.81724 2.64031 2.64124 2.63546 2.64024 2.62880 2.62850 2.04830 2.62999 2.05084 2.05424 2.62696 2.04399 2.62707 2.04517 2.63099 2.04810 2.05213 2.06758 2.06727 2.06124 1.90916 1.96759 2.05040 2.00520 1.87149 1.87785 1.92647 1.92703 1.84823 2.08145 2.16395 2.03776 2.13383 2.08946 2.05973 2.12744 2.10586 2.04976 2.09545 2.06007 2.12759 2.11998 2.07824 2.08492 2.08099 2.09744 2.10476 2.16595 2.02951 2.08772 2.06283 2.10732 2.11304 2.07022 2.10606 2.10690 2.07303 2.08419 2.12595 2.07049 2.11478 2.09792 2.14878 2.03188 2.10253 1.93469 1.93316 1.83851 1.92030 1.91826 1.91745 3.06789 1.05157 -1.08523 3.12564 3.13326 -0.00142 0.00176 -3.14033 -0.00356 3.14089 0.00665 -3.14136 2.15477 -0.99324 -2.14703 0.98814 -1.57628 1.54787 2.58849 -0.57054 0.55096 -2.60807 -1.34498 1.81695 1.80336 -1.31789 -0.00097 -3.12899 3.12061 -0.00741 3.13436 -0.01666 0.01225 -3.13877 3.12449 -0.01637 -0.00020 -3.14106 -3.12484 0.01727 0.00008 -3.14101 -3.12948 0.01055 -0.00120 3.13884 -0.00832 3.13367 -3.14045 0.00153 -0.00145 3.13933 3.13940 -0.00301 -3.14009 0.00541 0.00307 -3.13461 -3.13842 -0.00076 0.00278 3.14044 0.00347 -3.14109 -3.13732 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001687 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.349578e-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 1.7607 1.7619 1.3993 1.4331 1.2767 1.338 1.3401 1.513 1.5063 1.0961 1.096 1.4908 1.3972 1.3977 1.3946 1.3972 1.3911 1.3909 1.0839 1.3917 1.0853 1.0871 1.3901 1.0816 1.3902 1.0823 1.3923 1.0838 1.0859 1.0941 1.094 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.3864 112.735 117.4795 114.8882 107.2309 107.5921 110.378 110.4106 105.8964 119.2564 123.9852 116.7572 122.2611 119.7161 118.013 121.8953 120.6551 117.4424 120.0607 118.0326 121.9023 121.4665 119.0746 119.4567 119.2316 120.1752 120.5932 124.0999 116.2828 119.6173 118.1915 120.7403 121.0681 118.6147 120.6671 120.7181 118.7758 119.4154 121.8085 118.6306 121.1676 120.2017 123.1155 116.418 120.4663 110.8489 110.7619 105.3387 110.0256 109.9082 109.8623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 175.7824 60.2526 -62.1768 179.0879 179.518 -0.0793 0.1005 -179.9281 -0.2034 179.959 0.4057 -179.9682 123.4841 -56.8899 -122.9893 56.6367 -90.3532 88.647 148.2686 -32.7311 31.5262 -149.4735 -77.073 104.0897 103.3204 -75.5169 -0.0548 -179.2796 178.8014 -0.4234 179.5883 -0.9534 0.702 -179.8397 179.0195 -0.938 -0.0114 -179.969 -179.0396 0.9899 0.004 -179.9665 -179.31 0.6016 -0.0701 179.8415 -0.4774 179.5441 -179.9336 0.0878 -0.0829 179.8707 179.8745 -0.172 -179.9115 0.3109 0.1772 -179.6005 -179.8196 -0.0434 0.159 179.9352 0.1981 -179.9706 -179.756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317533665 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 5.361269 0.000000 4.061737 6.356695 0.000000 3.742771 6.780247 1.362252 0.000000 5.204421 10.068080 5.732422 4.539979 0.000000 3.460094 6.802618 3.608652 2.391688 3.752170 0.000000 3.022443 5.988105 2.197380 1.267519 4.570573 1.505523 0.000000 2.700084 4.505617 2.627036 2.425761 5.843562 2.553026 1.482581 0.000000 4.218918 8.221523 4.128898 2.777285 2.400002 1.498424 2.519439 3.854882 0.000000 1.730374 3.968367 3.488069 3.407272 6.148762 3.310481 2.504304 1.389136 4.519925 0.000000 3.981618 3.978070 3.104117 3.206086 7.022063 3.486434 2.496261 1.390936 4.846854 2.383618 0.000000 5.508275 9.195308 4.510790 3.202979 2.774125 2.529640 3.329580 4.756831 1.388858 5.646784 5.520293 0.000000 4.085082 8.778645 4.850671 3.610934 1.326241 2.507167 3.393429 4.591677 1.390226 4.897007 5.782481 2.373147 0.000000 2.684349 2.687131 4.495796 4.654464 7.489664 4.569706 3.786177 2.426081 5.859028 1.385442 2.776835 6.974672 6.231255 0.000000 4.494608 2.696716 4.196049 4.502506 8.228068 4.695667 3.775226 2.419246 6.114201 2.764445 1.383993 6.867533 6.954431 2.416092 0.000000 3.966678 1.727680 4.769697 5.078968 8.414895 5.122224 4.260446 2.777943 6.525456 2.378525 2.385777 7.484021 7.128514 1.384561 1.386007 0.000000 6.410457 10.478530 5.467304 4.238185 2.385481 3.786792 4.547822 6.007635 2.392667 6.796089 6.844381 1.385262 2.701991 8.158041 8.195537 8.760201 0.000000 6.233692 10.824544 5.978866 4.775348 1.327062 4.221799 5.016783 6.425094 2.725062 6.962819 7.459415 2.382411 2.271945 8.334757 8.756292 9.126033 1.386361 0.000000 5.238907 7.587024 1.414050 2.273834 6.103275 4.663450 3.423306 4.038002 4.827790 4.858906 4.408215 4.895216 5.480578 5.835688 5.457182 6.076803 5.592880 6.133624 0.000000 2.934067 6.470390 4.283588 3.204389 3.950753 1.092097 2.126210 2.670605 2.135899 2.990674 3.718469 3.379496 2.637912 4.158317 4.711341 4.874473 4.503518 4.684586 5.450344 0.000000 4.342404 6.878539 4.108798 2.969205 4.488172 1.095169 2.113937 2.907799 2.143970 3.861156 3.434756 2.721276 3.341386 4.958381 4.624571 5.255170 4.069274 4.751514 5.144456 1.738347 0.000000 4.840849 4.829026 3.117756 3.171367 7.136491 3.601455 2.698409 2.141629 4.848098 3.367354 1.082153 5.256636 5.965208 3.858974 2.132467 3.365059 6.589632 7.384081 4.236601 4.085499 3.320044 0.000000 5.988446 9.071253 4.438907 3.231403 3.857287 2.758217 3.388792 4.730057 2.150556 5.816348 5.231518 1.083180 3.366754 7.071775 6.588638 7.383053 2.147278 3.371870 4.797448 3.741314 2.575405 4.772472 0.000000 3.339467 8.278970 5.035248 3.922574 2.052030 2.708532 3.488903 4.411942 2.146313 4.409683 5.705792 3.364482 1.086007 5.669359 6.736708 6.704122 3.787596 3.239587 5.822424 2.424135 3.651056 6.079602 4.277483 0.000000 2.826053 2.839767 5.333630 5.497803 7.928811 5.333369 4.651874 3.403604 6.534354 2.148334 3.857889 7.737332 6.713397 1.081081 3.397826 2.151306 8.852019 8.886773 6.621470 4.776498 5.808918 4.940030 7.935769 6.010521 0.000000 5.575625 2.851913 4.883868 5.271217 9.139380 5.525970 4.638288 3.396455 6.939396 3.845505 2.142832 7.567608 7.876771 3.396348 1.081073 2.150642 8.916012 9.582504 6.024585 5.616103 5.298461 2.456464 7.161426 7.725189 4.292668 0.000000 7.425879 11.299405 6.071464 4.928853 3.352400 4.678839 5.361042 6.825161 3.383661 7.714895 7.538472 2.154277 3.782752 9.065507 8.910622 9.580257 1.081535 2.145458 6.014190 5.470232 4.808187 7.156146 2.493669 4.867906 9.807236 9.554539 0.000000 7.153690 11.870106 6.881253 5.741921 2.055628 5.305083 6.064978 7.476028 3.809080 7.978218 8.519896 3.372385 3.240655 9.350395 9.819912 10.174393 2.148570 1.084353 6.893687 5.737970 5.822659 8.431390 4.279991 4.102558 9.865156 10.647556 2.479082 0.000000 6.020206 8.178676 2.084733 2.576052 6.258684 4.816107 3.749324 4.515132 4.882945 5.537739 4.711221 4.656179 5.707573 6.538966 5.842011 6.651205 5.321669 6.069579 1.092795 5.740806 5.112591 4.289272 4.368030 6.218181 7.406894 6.291265 5.571056 6.803147 0.000000 5.236829 8.263041 2.086123 2.584780 5.594208 4.860955 3.778905 4.568647 4.745135 5.217077 5.187959 4.821309 5.153034 6.286943 6.259085 6.729735 5.291212 5.636975 1.092640 5.600225 5.501400 5.121388 4.933353 5.501375 6.965514 6.924594 5.732696 6.295386 1.780109 0.000000 5.708937 7.465324 2.009774 3.188970 7.122157 5.558473 4.199587 4.503537 5.853392 5.207616 4.691177 5.971850 6.476720 5.982552 5.529088 6.108911 6.679617 7.196250 1.088778 6.273577 6.014204 4.565400 5.834094 6.729444 6.726415 6.001381 7.080455 7.935101 1.773453 1.774312 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6575996 0.1551048 0.1430333 0 0 0 0 0 0 0 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 5.415511 0.000000 3.409232 6.408084 0.000000 3.447366 6.844706 1.399261 0.000000 6.094032 10.419201 5.631806 4.368041 0.000000 3.930490 6.841921 3.654119 2.409816 3.778488 0.000000 3.086179 6.038902 2.229073 1.276717 4.578011 1.512988 0.000000 2.741697 4.548349 2.651377 2.445478 5.983019 2.557851 1.490806 0.000000 4.882820 8.317846 4.181387 2.782379 2.416306 1.506321 2.544879 3.901122 0.000000 1.760727 4.007327 3.154513 3.265124 6.631625 3.531280 2.529489 1.397194 4.833550 0.000000 4.027746 4.016271 3.505265 3.407965 6.926414 3.268869 2.498360 1.397686 4.634590 2.395843 0.000000 6.111492 9.112838 4.750875 3.429186 2.793043 2.536513 3.405838 4.747677 1.394618 5.873424 5.201039 0.000000 4.930382 9.103576 4.722378 3.400572 1.338030 2.523324 3.376960 4.718531 1.397159 5.355091 5.689123 2.385996 0.000000 2.708798 2.719324 4.243855 4.562681 7.991268 4.738923 3.812506 2.437547 6.127040 1.391102 2.789324 7.121405 6.696615 0.000000 4.540866 2.728138 4.508739 4.663431 8.240461 4.542916 3.788325 2.432672 5.968256 2.780420 1.390943 6.568853 6.969791 2.429460 0.000000 3.999023 1.761878 4.793589 5.110048 8.687277 5.128176 4.277035 2.786479 6.585322 2.386372 2.391539 7.394796 7.381804 1.390131 1.390182 0.000000 7.112778 10.467262 5.670947 4.401139 2.402723 3.801885 4.618686 6.034343 2.403658 7.089088 6.560592 1.391736 2.718270 8.386801 7.937826 8.735233 0.000000 7.059456 11.015834 6.025705 4.762050 1.340148 4.244977 5.058899 6.518042 2.739905 7.370740 7.275095 2.394199 2.289358 8.724411 8.641961 9.267454 1.392253 0.000000 4.380154 7.662109 1.433079 2.311468 5.821029 4.719915 3.463830 4.079341 4.867206 4.474730 4.899456 5.260984 5.190267 5.525388 5.874045 6.125019 5.890551 6.119992 0.000000 3.551101 6.682260 4.238672 3.111727 3.999392 1.096059 2.114934 2.764016 2.149455 3.362321 3.606458 3.378900 2.680376 4.502172 4.689726 5.040343 4.517527 4.719637 5.348615 0.000000 4.687561 6.665111 4.237673 3.113088 4.525901 1.095982 2.119589 2.767879 2.149807 3.918412 2.985321 2.697486 3.375099 4.929715 4.214722 5.025911 4.061393 4.768810 5.379152 1.749448 0.000000 4.885800 4.870942 3.775591 3.497307 6.782050 3.210659 2.686038 2.144947 4.408413 3.378711 1.083916 4.695822 5.631354 3.873239 2.142996 3.374984 6.052114 6.936107 5.065446 3.792431 2.670266 0.000000 6.454054 8.795403 4.819765 3.623221 3.878299 2.757199 3.489866 4.648535 2.155056 5.919048 4.810418 1.085257 3.379554 7.059161 6.144411 7.129668 2.156874 3.386369 5.429219 3.722420 2.522049 4.118740 0.000000 4.256198 8.766680 4.762785 3.567780 2.064010 2.725152 3.429353 4.584011 2.152889 4.945454 5.707774 3.377236 1.087056 6.255710 6.882166 7.094026 3.805009 3.259443 5.301884 2.486462 3.700262 5.850369 4.289134 0.000000 2.840990 2.863891 4.943204 5.345764 8.612204 5.584328 4.683046 3.416378 6.923003 2.154832 3.870943 8.003326 7.337326 1.081632 3.410444 2.157380 9.224054 9.447774 6.105432 5.219128 5.867770 4.954858 8.021829 6.769479 0.000000 5.623073 2.872631 5.343813 5.500883 9.024436 5.293669 4.652280 3.413172 6.678678 3.862674 2.154442 7.123088 7.780690 3.408673 1.082258 2.154291 8.497144 9.318540 6.658056 5.509746 4.786373 2.476014 6.559880 7.777542 4.303221 0.000000 8.090266 11.184306 6.363935 5.179835 3.371496 4.693555 5.449322 6.824691 3.396287 7.961233 7.206493 2.161680 3.801354 9.226898 8.573819 9.473408 1.083807 2.152007 6.490661 5.478657 4.790955 6.574586 2.504993 4.887703 10.108052 9.038056 0.000000 8.006228 12.089009 6.921877 5.722050 2.066457 5.329933 6.108283 7.578091 3.825488 8.405816 8.342726 3.386110 3.258979 9.770156 9.714564 10.337564 2.156569 1.085938 6.859228 5.775747 5.841636 7.984136 4.297093 4.124292 10.470557 10.384495 2.488063 0.000000 5.294240 8.328939 2.089710 2.584281 5.714696 4.880335 3.794869 4.594868 4.810275 5.239970 5.241115 4.909323 5.237467 6.315607 6.311383 6.765674 5.413052 5.772971 1.094115 5.671819 5.434967 5.180069 4.998414 5.563005 6.994313 6.988939 5.862670 6.446920 0.000000 4.233534 8.230072 2.088520 2.598258 5.375259 4.863506 3.763435 4.524028 4.836175 4.745618 5.550536 5.365155 4.856367 5.880984 6.552078 6.673425 5.842743 5.818998 1.093952 5.359676 5.687459 5.790482 5.740440 4.855787 6.345175 7.420470 6.526113 6.487773 1.792640 0.000000 4.725994 7.536555 2.017539 3.225553 6.896604 5.610600 4.237356 4.542028 5.898576 4.756425 5.247479 6.297207 6.242016 5.596626 6.019209 6.155898 6.956801 7.207210 1.090764 6.191127 6.210199 5.500336 6.386898 6.284794 6.084261 6.760856 7.519862 7.929654 1.788744 1.788108 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399024 0.1466810 0.1408094 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= 516 516 516 516 516 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 1570.8340837886 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 -0.0311661095 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 1570.6111859757 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 -0.0312547988 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 1569.5596311021 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 -0.0311342198 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 1570.1733971060 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 -0.0311153593 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 1570.6328852930 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 -0.0310682960 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 1571.1553779394 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 -0.0310400795 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 1571.1788508701 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 -0.0310212326 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 1571.0939044388 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 -0.0309872874 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 1573.9578901386 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 -0.0312843989 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 1570.6284730109 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 -0.0309920005 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 1570.5148597669 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 -0.0309409633 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 1574.2517818079 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 -0.0314528847 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 1575.0656963689 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 -0.0311987994 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 1571.4695244958 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 -0.0310313857 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 1572.4740480364 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 -0.0311028825 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 1572.3123422105 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 -0.0311318408 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 1572.0545007079 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 -0.0311118196 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 1571.3879381732 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 -0.0310751302 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 1571.5547808563 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 -0.0310844495 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 1571.5385646993 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 -0.0310799403 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 1571.5121001526 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 -0.0310779697 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 1571.4810717053 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 -0.0310761930 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= 2.44D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.53D-07 NBFU= 503 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63872681025 -1645.82333128360 -0.184604473348 -1646.04017566894 -0.216844385337 -1646.05248549024 -0.012309821305 -1646.05752911302 -0.005043622776 -1646.05799177617 -0.000462663151 -1646.05802677733 -0.000035001160 -1646.05803013315 -0.000003355815 -1646.05803048958 -0.000000356433 -1646.05803050691 -0.000000017330 -1646.05803050991 -0.000000002996 -1646.05803051031 -0.000000000401 -1646.05803051037 -0.000000000063 -1646.05803051039 -0.000000000024 -1646.05803051036 0.000000000038 -1646.05803051 15 1.641333008711e+03 -7.052977627006e+03 2.177365581761e+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. -3.56650276e-01 1.51396310e+00 -1.32918247e+00 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 0.005320334 0.008053982 -0.011421539 -0.015414383 -0.001643098 -0.000214923 -0.012812208 -0.012668463 -0.005269947 0.015401059 0.008003129 0.003083863 0.002330568 0.007372857 -0.010265296 -0.000780012 0.003964040 0.002089332 -0.006062412 0.006691077 0.004790587 0.001598389 -0.001047020 0.000898454 -0.001210698 0.000542234 0.001876787 -0.003387118 -0.002597799 0.004066160 0.001684642 -0.002112248 0.004526700 0.000147503 -0.002094522 0.004703500 -0.009442005 0.001515089 -0.001492441 -0.002922548 0.001824253 -0.003465080 -0.001047496 -0.003057099 0.003835733 0.007606550 0.000967074 0.000054129 0.003282259 -0.002160872 0.002413678 0.009762233 -0.001304276 0.001594554 0.007618668 -0.011048258 -0.004243394 -0.000642183 0.000065605 -0.001245654 0.000016788 -0.000881864 0.001325129 0.001209771 -0.000460933 0.000344301 -0.000697475 -0.000835561 0.000821734 -0.000837550 0.000136167 -0.000292560 -0.000287363 0.000277270 -0.000395590 -0.001030738 -0.000355058 0.000591316 0.001275431 -0.000561602 0.000815421 0.001406246 0.000286304 -0.000409287 -0.000103257 0.001203040 0.002414383 0.000034205 0.002643897 -0.001062541 -0.002017199 -0.000717343 -0.000467510 0.015414383 0.004720782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06218936179 -1646.06219325351 -0.000003891721 -1646.06219326825 -0.000000014736 -1646.06219329085 -0.000000022603 -1646.06219329231 -0.000000001458 -1646.06219329273 -0.000000000422 -1646.06219329250 0.000000000234 -1646.06219329261 -0.000000000111 -1646.06219329 8 1.640788834610e+03 -7.019045256022e+03 2.160745437473e+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) PT112311.900S Thu Nov 25 14:30:31 2021 -3.20801282e-01 -1.40957943e+00 -1.18696402e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0621933 9.415E-9 5.11E-6 -6.363669,-1.2112051,7.5748742,-8.4773566,8.5046109,3.9572484 C01 [X(C14H12Cl2N2O1)] -0.1737691 -0.5141531 1.7900174 0.000003119 0.000004357 0.000000548 -0.000003816 0.000009208 0.000001010 -0.000010159 0.000008637 0.000001660 -0.000002213 -0.000000367 -0.000000198 0.000007502 -0.000002417 -0.000002029 -0.000000143 -0.000002417 0.000002561 0.000007465 -0.000000988 -0.000006691 -0.000006240 -0.000004507 0.000019543 0.000005569 -0.000004621 -0.000003264 -0.000005059 0.000005815 -0.000000029 0.000007964 0.000004027 -0.000009668 0.000004488 -0.000005151 0.000001191 -0.000005269 0.000003830 0.000010606 0.000000978 0.000007300 -0.000003021 -0.000007834 0.000001959 -0.000000773 0.000005787 0.000005917 0.000007550 0.000000795 -0.000006744 -0.000000277 0.000003037 -0.000010087 0.000001025 0.000001210 -0.000004497 -0.000009369 0.000000926 0.000000067 -0.000000981 0.000002750 0.000000013 0.000000361 -0.000001038 -0.000000645 0.000000590 0.000000229 -0.000006128 -0.000000663 0.000004572 -0.000002119 0.000001118 -0.000000150 0.000008177 0.000002667 -0.000001330 0.000003230 -0.000000564 0.000002406 -0.000008847 -0.000001145 0.000002484 -0.000006895 -0.000000068 -0.000005852 -0.000000141 -0.000003618 -0.000005405 0.000001221 -0.000002417 -0.000006770 0.000002814 -0.000005658 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization pyrifenox_Z CONF37 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 CONF37 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/CONF37/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 1.7607 1.7619 1.3993 1.4331 1.2767 1.338 1.3401 1.513 1.5063 1.0961 1.096 1.4908 1.3972 1.3977 1.3946 1.3972 1.3911 1.3909 1.0839 1.3917 1.0853 1.0871 1.3901 1.0816 1.3902 1.0823 1.3923 1.0838 1.0859 1.0941 1.094 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.3864 112.735 117.4795 114.8882 107.2309 107.5921 110.378 110.4106 105.8964 119.2564 123.9852 116.7572 122.2611 119.7161 118.013 121.8953 120.6551 117.4424 120.0607 118.0326 121.9023 121.4665 119.0746 119.4567 119.2316 120.1752 120.5932 124.0999 116.2828 119.6173 118.1915 120.7403 121.0681 118.6147 120.6671 120.7181 118.7758 119.4154 121.8085 118.6306 121.1676 120.2017 123.1155 116.418 120.4663 110.8489 110.7619 105.3387 110.0256 109.9082 109.8623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 175.7824 60.2526 -62.1768 179.0879 179.518 -0.0793 0.1005 -179.9281 -0.2034 179.959 0.4057 -179.9682 123.4841 -56.8899 -122.9893 56.6367 -90.3532 88.647 148.2686 -32.7311 31.5262 -149.4735 -77.073 104.0897 103.3204 -75.5169 -0.0548 -179.2796 178.8014 -0.4234 179.5883 -0.9534 0.702 -179.8397 179.0195 -0.938 -0.0114 -179.969 -179.0396 0.9899 0.004 -179.9665 -179.31 0.6016 -0.0701 179.8415 -0.4774 179.5441 -179.9336 0.0878 -0.0829 179.8707 179.8745 -0.172 -179.9115 0.3109 0.1772 -179.6005 -179.8196 -0.0434 0.159 179.9352 0.1981 -179.9706 -179.756 0.0754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00435 0.00439 0.00530 0.01431 0.01470 0.01499 0.01675 0.01685 0.01739 0.01866 0.02065 0.02230 0.02355 0.02442 0.02478 0.02758 0.02807 0.02984 0.02999 0.03243 0.03496 0.03838 0.04429 0.04838 0.06482 0.08366 0.08404 0.08766 0.10840 0.11255 0.11641 0.11916 0.12245 0.12685 0.12899 0.12981 0.13312 0.15307 0.15414 0.16606 0.17719 0.17757 0.17951 0.18539 0.18642 0.19011 0.19485 0.19559 0.20647 0.20915 0.21574 0.22682 0.22968 0.24866 0.25324 0.27809 0.28045 0.30359 0.30903 0.31944 0.32561 0.32661 0.33022 0.33845 0.34120 0.34444 0.34878 0.35134 0.35518 0.35792 0.35845 0.36248 0.36409 0.36566 0.41495 0.41696 0.43235 0.43336 0.46172 0.46299 0.46588 0.46996 0.49245 0.50520 0.53813 0.72209 Angle between quadratic step and forces= 76.50 degrees. 1 2 0.00067468 0.00000026 0.00000016 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 3.32729 3.32947 2.64422 2.70813 2.41265 2.52851 2.53251 2.85913 2.84653 2.07125 2.07111 2.81722 2.64031 2.64124 2.63545 2.64025 2.62880 2.62850 2.04830 2.63000 2.05084 2.05424 2.62697 2.04399 2.62706 2.04517 2.63098 2.04810 2.05212 2.06758 2.06727 2.06124 1.90915 1.96760 2.05040 2.00518 1.87153 1.87784 1.92646 1.92703 1.84824 2.08142 2.16395 2.03780 2.13386 2.08944 2.05972 2.12747 2.10583 2.04976 2.09545 2.06006 2.12760 2.11999 2.07824 2.08491 2.08098 2.09745 2.10475 2.16595 2.02952 2.08772 2.06283 2.10732 2.11304 2.07022 2.10604 2.10693 2.07303 2.08419 2.12596 2.07050 2.11477 2.09792 2.14877 2.03188 2.10253 1.93468 1.93316 1.83851 1.92031 1.91826 1.91746 3.06798 1.05161 -1.08519 3.12567 3.13318 -0.00138 0.00175 -3.14034 -0.00355 3.14088 0.00708 -3.14104 2.15520 -0.99292 -2.14657 0.98850 -1.57696 1.54718 2.58778 -0.57127 0.55024 -2.60881 -1.34518 1.81671 1.80328 -1.31802 -0.00096 -3.12902 3.12067 -0.00739 3.13441 -0.01664 0.01225 -3.13880 3.12448 -0.01637 -0.00020 -3.14105 -3.12483 0.01728 0.00007 -3.14101 -3.12955 0.01050 -0.00122 3.13883 -0.00833 3.13363 -3.14043 0.00153 -0.00145 3.13934 3.13940 -0.00300 -3.14005 0.00543 0.00309 -3.13462 -3.13844 -0.00076 0.00278 3.14046 0.00346 -3.14108 -3.13733 0.00132 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 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0.00012 0.00013 -0.00004 -0.00003 0.00004 -0.00002 0.00001 -0.00041 -0.00026 -0.00042 -0.00027 -0.00043 -0.00028 0.00119 0.00126 0.00122 0.00129 0.00123 0.00130 0.00012 0.00023 -0.00004 0.00007 0.00014 0.00015 0.00003 0.00004 -0.00014 -0.00011 -0.00003 -0.00000 0.00002 0.00004 -0.00005 -0.00003 0.00000 -0.00007 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00004 -0.00002 0.00006 0.00005 0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 3.32730 3.32948 2.64422 2.70815 2.41264 2.52854 2.53250 2.85913 2.84654 2.07126 2.07111 2.81724 2.64034 2.64121 2.63547 2.64022 2.62878 2.62852 2.04830 2.62998 2.05084 2.05424 2.62698 2.04398 2.62704 2.04517 2.63099 2.04810 2.05213 2.06758 2.06726 2.06124 1.90915 1.96757 2.05040 2.00522 1.87149 1.87786 1.92646 1.92701 1.84824 2.08146 2.16396 2.03774 2.13378 2.08950 2.05972 2.12744 2.10586 2.04976 2.09545 2.06006 2.12760 2.11999 2.07826 2.08490 2.08098 2.09743 2.10477 2.16595 2.02950 2.08773 2.06282 2.10732 2.11304 2.07021 2.10605 2.10693 2.07301 2.08420 2.12597 2.07049 2.11478 2.09791 2.14878 2.03187 2.10253 1.93466 1.93315 1.83850 1.92032 1.91828 1.91746 3.06773 1.05172 -1.08508 3.12580 3.13331 -0.00142 0.00172 -3.14030 -0.00357 3.14088 0.00667 -3.14129 2.15479 -0.99318 -2.14700 0.98821 -1.57577 1.54844 2.58900 -0.56998 0.55147 -2.60750 -1.34506 1.81694 1.80324 -1.31795 -0.00081 -3.12887 3.12070 -0.00735 3.13426 -0.01675 0.01222 -3.13880 3.12450 -0.01634 -0.00025 -3.14108 -3.12483 0.01721 0.00014 -3.14101 -3.12954 0.01049 -0.00122 3.13881 -0.00834 3.13366 -3.14047 0.00153 -0.00144 3.13934 3.13939 -0.00301 -3.14011 0.00538 0.00305 -3.13464 -3.13838 -0.00071 0.00280 3.14047 0.00349 -3.14107 -3.13731 0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003352 0.000675 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.339411e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.4810717053 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 -0.0310761930 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.415511 0.000000 3.409232 6.408084 0.000000 3.447366 6.844706 1.399261 0.000000 6.094032 10.419201 5.631806 4.368041 0.000000 3.930490 6.841921 3.654119 2.409816 3.778488 0.000000 3.086179 6.038902 2.229073 1.276717 4.578011 1.512988 0.000000 2.741697 4.548349 2.651377 2.445478 5.983019 2.557851 1.490806 0.000000 4.882820 8.317846 4.181387 2.782379 2.416306 1.506321 2.544879 3.901122 0.000000 1.760727 4.007327 3.154513 3.265124 6.631625 3.531280 2.529489 1.397194 4.833550 0.000000 4.027746 4.016271 3.505265 3.407965 6.926414 3.268869 2.498360 1.397686 4.634590 2.395843 0.000000 6.111492 9.112838 4.750875 3.429186 2.793043 2.536513 3.405838 4.747677 1.394618 5.873424 5.201039 0.000000 4.930382 9.103576 4.722378 3.400572 1.338030 2.523324 3.376960 4.718531 1.397159 5.355091 5.689123 2.385996 0.000000 2.708798 2.719324 4.243855 4.562681 7.991268 4.738923 3.812506 2.437547 6.127040 1.391102 2.789324 7.121405 6.696615 0.000000 4.540866 2.728138 4.508739 4.663431 8.240461 4.542916 3.788325 2.432672 5.968256 2.780420 1.390943 6.568853 6.969791 2.429460 0.000000 3.999023 1.761878 4.793589 5.110048 8.687277 5.128176 4.277035 2.786479 6.585322 2.386372 2.391539 7.394796 7.381804 1.390131 1.390182 0.000000 7.112778 10.467262 5.670947 4.401139 2.402723 3.801885 4.618686 6.034343 2.403658 7.089088 6.560592 1.391736 2.718270 8.386801 7.937826 8.735233 0.000000 7.059456 11.015834 6.025705 4.762050 1.340148 4.244977 5.058899 6.518042 2.739905 7.370740 7.275095 2.394199 2.289358 8.724411 8.641961 9.267454 1.392253 0.000000 4.380154 7.662109 1.433079 2.311468 5.821029 4.719915 3.463830 4.079341 4.867206 4.474730 4.899456 5.260984 5.190267 5.525388 5.874045 6.125019 5.890551 6.119992 0.000000 3.551101 6.682260 4.238672 3.111727 3.999392 1.096059 2.114934 2.764016 2.149455 3.362321 3.606458 3.378900 2.680376 4.502172 4.689726 5.040343 4.517527 4.719637 5.348615 0.000000 4.687561 6.665111 4.237673 3.113088 4.525901 1.095982 2.119589 2.767879 2.149807 3.918412 2.985321 2.697486 3.375099 4.929715 4.214722 5.025911 4.061393 4.768810 5.379152 1.749448 0.000000 4.885800 4.870942 3.775591 3.497307 6.782050 3.210659 2.686038 2.144947 4.408413 3.378711 1.083916 4.695822 5.631354 3.873239 2.142996 3.374984 6.052114 6.936107 5.065446 3.792431 2.670266 0.000000 6.454054 8.795403 4.819765 3.623221 3.878299 2.757199 3.489866 4.648535 2.155056 5.919048 4.810418 1.085257 3.379554 7.059161 6.144411 7.129668 2.156874 3.386369 5.429219 3.722420 2.522049 4.118740 0.000000 4.256198 8.766680 4.762785 3.567780 2.064010 2.725152 3.429353 4.584011 2.152889 4.945454 5.707774 3.377236 1.087056 6.255710 6.882166 7.094026 3.805009 3.259443 5.301884 2.486462 3.700262 5.850369 4.289134 0.000000 2.840990 2.863891 4.943204 5.345764 8.612204 5.584328 4.683046 3.416378 6.923003 2.154832 3.870943 8.003326 7.337326 1.081632 3.410444 2.157380 9.224054 9.447774 6.105432 5.219128 5.867770 4.954858 8.021829 6.769479 0.000000 5.623073 2.872631 5.343813 5.500883 9.024436 5.293669 4.652280 3.413172 6.678678 3.862674 2.154442 7.123088 7.780690 3.408673 1.082258 2.154291 8.497144 9.318540 6.658056 5.509746 4.786373 2.476014 6.559880 7.777542 4.303221 0.000000 8.090266 11.184306 6.363935 5.179835 3.371496 4.693555 5.449322 6.824691 3.396287 7.961233 7.206493 2.161680 3.801354 9.226898 8.573819 9.473408 1.083807 2.152007 6.490661 5.478657 4.790955 6.574586 2.504993 4.887703 10.108052 9.038056 0.000000 8.006228 12.089009 6.921877 5.722050 2.066457 5.329933 6.108283 7.578091 3.825488 8.405816 8.342726 3.386110 3.258979 9.770156 9.714564 10.337564 2.156569 1.085938 6.859228 5.775747 5.841636 7.984136 4.297093 4.124292 10.470557 10.384495 2.488063 0.000000 5.294240 8.328939 2.089710 2.584281 5.714696 4.880335 3.794869 4.594868 4.810275 5.239970 5.241115 4.909323 5.237467 6.315607 6.311383 6.765674 5.413052 5.772971 1.094115 5.671819 5.434967 5.180069 4.998414 5.563005 6.994313 6.988939 5.862670 6.446920 0.000000 4.233534 8.230072 2.088520 2.598258 5.375259 4.863506 3.763435 4.524028 4.836175 4.745618 5.550536 5.365155 4.856367 5.880984 6.552078 6.673425 5.842743 5.818998 1.093952 5.359676 5.687459 5.790482 5.740440 4.855787 6.345175 7.420470 6.526113 6.487773 1.792640 0.000000 4.725994 7.536555 2.017539 3.225553 6.896604 5.610600 4.237356 4.542028 5.898576 4.756425 5.247479 6.297207 6.242016 5.596626 6.019209 6.155898 6.956801 7.207210 1.090764 6.191127 6.210199 5.500336 6.386898 6.284794 6.084261 6.760856 7.519862 7.929654 1.788744 1.788108 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399024 0.1466810 0.1408094 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= 2.44D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.53D-07 NBFU= 503 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06219329263 -1646.06219329 1 1.640788835537e+03 -7.019045256244e+03 2.160745436768e+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. 9575 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= 800000000 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= 3.38D-14 1.04D-09 XBig12= 2.76D+02 6.90D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.38D-14 1.04D-09 XBig12= 4.37D+01 7.45D-01. 93 vectors produced by pass 2 Test12= 3.38D-14 1.04D-09 XBig12= 3.40D-01 4.15D-02. 93 vectors produced by pass 3 Test12= 3.38D-14 1.04D-09 XBig12= 1.76D-03 3.57D-03. 93 vectors produced by pass 4 Test12= 3.38D-14 1.04D-09 XBig12= 5.66D-06 2.96D-04. 88 vectors produced by pass 5 Test12= 3.38D-14 1.04D-09 XBig12= 1.26D-08 1.33D-05. 45 vectors produced by pass 6 Test12= 3.38D-14 1.04D-09 XBig12= 2.02D-11 3.79D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.04D-09 XBig12= 2.41D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 601 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.253 24.898 251.502 -11.331 37.845 233.081 376.447 28.929 293.509 -13.136 53.673 274.651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49832.400S Thu Nov 25 15:05:19 2021 -3.20801373e-01 -1.40958132e+00 -1.18696448e+00 3.51252959e+02 2.48978768e+01 2.51502130e+02 -1.13312621e+01 3.78448194e+01 2.33081371e+02 -4.3456 0.0003 0.0010 0.0018 7.5553 10.9429 25.0645 29.1042 36.0982 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 24.1930 28.9359 35.9310 41.1766 65.2391 79.6250 128.4328 133.9595 146.0004 170.9486 180.6381 202.2851 232.9867 306.3881 320.0261 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0.0424155 0.151215 0.0605538 -0.1005871 0.0608601 0.0314557 -0.1319222 -0.023837 0.0037195 -0.0367197 0.132035 0.0223609 0.0392973 0.024955 0.0982349 -0.1024302 0.169615 -0.0154832 0.0614771 0.0381755 -0.0186963 -0.1274172 0.0394543 -0.0582347 0.0006384 0.0903988 0.1102802 -0.0349364 -0.0076618 0.1253967 0.1146941 0.0078686 -0.1051764 0.0016624 -0.0791094 -0.0116726 -0.0356082 -0.0743478 -0.0836098 0.0120321 -0.0769918 0.0759183 352.0582107|16.3051291|205.6124069|-13.8551163|-20.0826797|278.1658424 0.000003106 0.000004362 0.000000530 -0.000003803 0.000009211 0.000001002 -0.000010192 0.000008591 0.000001640 -0.000002211 -0.000000312 -0.000000163 0.000007527 -0.000002411 -0.000002022 -0.000000149 -0.000002440 0.000002573 0.000007461 -0.000000935 -0.000006669 -0.000006258 -0.000004538 0.000019534 0.000005617 -0.000004670 -0.000003234 -0.000005020 0.000005816 0.000000022 0.000007966 0.000004038 -0.000009685 0.000004440 -0.000005132 0.000001160 -0.000005229 0.000003813 0.000010636 0.000001018 0.000007320 -0.000003056 -0.000007785 0.000001959 -0.000000740 0.000005722 0.000005903 0.000007576 0.000000768 -0.000006744 -0.000000274 0.000002999 -0.000010084 0.000001003 0.000001227 -0.000004513 -0.000009378 0.000000927 0.000000060 -0.000000977 0.000002755 0.000000010 0.000000336 -0.000001050 -0.000000643 0.000000578 0.000000237 -0.000006119 -0.000000680 0.000004556 -0.000002110 0.000001102 -0.000000164 0.000008178 0.000002653 -0.000001332 0.000003231 -0.000000567 0.000002411 -0.000008847 -0.000001144 0.000002489 -0.000006892 -0.000000066 -0.000005852 -0.000000141 -0.000003612 -0.000005406 0.000001228 -0.000002420 -0.000006775 0.000002813 -0.000005658 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/CONF37/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 CONF37 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 1571.4810717053 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 -0.0310761930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.415511 0.000000 3.409232 6.408084 0.000000 3.447366 6.844706 1.399261 0.000000 6.094032 10.419201 5.631806 4.368041 0.000000 3.930490 6.841921 3.654119 2.409816 3.778488 0.000000 3.086179 6.038902 2.229073 1.276717 4.578011 1.512988 0.000000 2.741697 4.548349 2.651377 2.445478 5.983019 2.557851 1.490806 0.000000 4.882820 8.317846 4.181387 2.782379 2.416306 1.506321 2.544879 3.901122 0.000000 1.760727 4.007327 3.154513 3.265124 6.631625 3.531280 2.529489 1.397194 4.833550 0.000000 4.027746 4.016271 3.505265 3.407965 6.926414 3.268869 2.498360 1.397686 4.634590 2.395843 0.000000 6.111492 9.112838 4.750875 3.429186 2.793043 2.536513 3.405838 4.747677 1.394618 5.873424 5.201039 0.000000 4.930382 9.103576 4.722378 3.400572 1.338030 2.523324 3.376960 4.718531 1.397159 5.355091 5.689123 2.385996 0.000000 2.708798 2.719324 4.243855 4.562681 7.991268 4.738923 3.812506 2.437547 6.127040 1.391102 2.789324 7.121405 6.696615 0.000000 4.540866 2.728138 4.508739 4.663431 8.240461 4.542916 3.788325 2.432672 5.968256 2.780420 1.390943 6.568853 6.969791 2.429460 0.000000 3.999023 1.761878 4.793589 5.110048 8.687277 5.128176 4.277035 2.786479 6.585322 2.386372 2.391539 7.394796 7.381804 1.390131 1.390182 0.000000 7.112778 10.467262 5.670947 4.401139 2.402723 3.801885 4.618686 6.034343 2.403658 7.089088 6.560592 1.391736 2.718270 8.386801 7.937826 8.735233 0.000000 7.059456 11.015834 6.025705 4.762050 1.340148 4.244977 5.058899 6.518042 2.739905 7.370740 7.275095 2.394199 2.289358 8.724411 8.641961 9.267454 1.392253 0.000000 4.380154 7.662109 1.433079 2.311468 5.821029 4.719915 3.463830 4.079341 4.867206 4.474730 4.899456 5.260984 5.190267 5.525388 5.874045 6.125019 5.890551 6.119992 0.000000 3.551101 6.682260 4.238672 3.111727 3.999392 1.096059 2.114934 2.764016 2.149455 3.362321 3.606458 3.378900 2.680376 4.502172 4.689726 5.040343 4.517527 4.719637 5.348615 0.000000 4.687561 6.665111 4.237673 3.113088 4.525901 1.095982 2.119589 2.767879 2.149807 3.918412 2.985321 2.697486 3.375099 4.929715 4.214722 5.025911 4.061393 4.768810 5.379152 1.749448 0.000000 4.885800 4.870942 3.775591 3.497307 6.782050 3.210659 2.686038 2.144947 4.408413 3.378711 1.083916 4.695822 5.631354 3.873239 2.142996 3.374984 6.052114 6.936107 5.065446 3.792431 2.670266 0.000000 6.454054 8.795403 4.819765 3.623221 3.878299 2.757199 3.489866 4.648535 2.155056 5.919048 4.810418 1.085257 3.379554 7.059161 6.144411 7.129668 2.156874 3.386369 5.429219 3.722420 2.522049 4.118740 0.000000 4.256198 8.766680 4.762785 3.567780 2.064010 2.725152 3.429353 4.584011 2.152889 4.945454 5.707774 3.377236 1.087056 6.255710 6.882166 7.094026 3.805009 3.259443 5.301884 2.486462 3.700262 5.850369 4.289134 0.000000 2.840990 2.863891 4.943204 5.345764 8.612204 5.584328 4.683046 3.416378 6.923003 2.154832 3.870943 8.003326 7.337326 1.081632 3.410444 2.157380 9.224054 9.447774 6.105432 5.219128 5.867770 4.954858 8.021829 6.769479 0.000000 5.623073 2.872631 5.343813 5.500883 9.024436 5.293669 4.652280 3.413172 6.678678 3.862674 2.154442 7.123088 7.780690 3.408673 1.082258 2.154291 8.497144 9.318540 6.658056 5.509746 4.786373 2.476014 6.559880 7.777542 4.303221 0.000000 8.090266 11.184306 6.363935 5.179835 3.371496 4.693555 5.449322 6.824691 3.396287 7.961233 7.206493 2.161680 3.801354 9.226898 8.573819 9.473408 1.083807 2.152007 6.490661 5.478657 4.790955 6.574586 2.504993 4.887703 10.108052 9.038056 0.000000 8.006228 12.089009 6.921877 5.722050 2.066457 5.329933 6.108283 7.578091 3.825488 8.405816 8.342726 3.386110 3.258979 9.770156 9.714564 10.337564 2.156569 1.085938 6.859228 5.775747 5.841636 7.984136 4.297093 4.124292 10.470557 10.384495 2.488063 0.000000 5.294240 8.328939 2.089710 2.584281 5.714696 4.880335 3.794869 4.594868 4.810275 5.239970 5.241115 4.909323 5.237467 6.315607 6.311383 6.765674 5.413052 5.772971 1.094115 5.671819 5.434967 5.180069 4.998414 5.563005 6.994313 6.988939 5.862670 6.446920 0.000000 4.233534 8.230072 2.088520 2.598258 5.375259 4.863506 3.763435 4.524028 4.836175 4.745618 5.550536 5.365155 4.856367 5.880984 6.552078 6.673425 5.842743 5.818998 1.093952 5.359676 5.687459 5.790482 5.740440 4.855787 6.345175 7.420470 6.526113 6.487773 1.792640 0.000000 4.725994 7.536555 2.017539 3.225553 6.896604 5.610600 4.237356 4.542028 5.898576 4.756425 5.247479 6.297207 6.242016 5.596626 6.019209 6.155898 6.956801 7.207210 1.090764 6.191127 6.210199 5.500336 6.386898 6.284794 6.084261 6.760856 7.519862 7.929654 1.788744 1.788108 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399024 0.1466810 0.1408094 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= 2.44D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.53D-07 NBFU= 503 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06219329253 -1646.06219329 1 1.640788833526e+03 -7.019045253139e+03 2.160745435675e+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. PT689.700S Thu Nov 25 15:05:52 2021 GINC-CIBELES2-316 PAULAPLA 25-Nov-2021 0 Wavefunction pyrifenox_Z CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0621933 RMSD=9.850e-09 Dipole=-0.1737692,-0.5141541,1.7900164 Quadrupole=-6.3636608,-1.211209,7.5748698,-8.477356,8.5046104,3.9572483 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.1104690447 0.1666842273 -2.2938582784 0 -5.3302685253 -1.1140099466 0.8495282857 0 0.7853937157 -2.1956030821 -0.7291958522 0 1.4197400725 -1.0312888959 -0.2820838758 0 4.4642590759 2.0685721401 -0.7310233225 0 1.1398363223 1.1099027558 0.7875731464 0 0.6079061704 -0.1978796619 0.2436171406 0 -0.8592179795 -0.4302964073 0.3702342617 0 2.6263639065 1.301243765 0.6371452447 0 -1.7319670471 -0.2946646374 -0.7123849421 0 -1.4017487713 -0.7733035221 1.6118194886 0 3.5253185909 0.8924423102 1.6218890815 0 3.1565339043 1.88283392 -0.5172924592 0 -3.1018247784 -0.4990466797 -0.5824572873 0 -2.7662081959 -0.9900175219 1.7730861378 0 -3.5978911081 -0.8491407876 0.6680691891 0 4.8892432466 1.077788767 1.4162568773 0 5.3106637874 1.6665914678 0.2271037083 0 1.7408806926 -3.0335211355 -1.3915059863 0 0.5979647062 1.9167039206 0.2808262793 0 0.851431739 1.1713838452 1.8431393527 0 -0.7406216906 -0.8804829164 2.4640505376 0 3.1617787291 0.4348363664 2.5363387095 0 2.4877501328 2.2148199601 -1.3073588772 0 -3.7607249936 -0.3864611495 -1.4328122102 0 -3.1715310106 -1.2622705392 2.738940673 0 5.6152432616 0.7737585357 2.1613253455 0 6.3677686033 1.824936372 0.0354872191 0 2.549435357 -3.3157365646 -0.710564041 0 2.1512761335 -2.5320906779 -2.2729107419 0 1.184526333 -3.9211043366 -1.6955310044 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/CONF37/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 CONF37 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 1571.4810717053 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 -0.0310761930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.415511 0.000000 3.409232 6.408084 0.000000 3.447366 6.844706 1.399261 0.000000 6.094032 10.419201 5.631806 4.368041 0.000000 3.930490 6.841921 3.654119 2.409816 3.778488 0.000000 3.086179 6.038902 2.229073 1.276717 4.578011 1.512988 0.000000 2.741697 4.548349 2.651377 2.445478 5.983019 2.557851 1.490806 0.000000 4.882820 8.317846 4.181387 2.782379 2.416306 1.506321 2.544879 3.901122 0.000000 1.760727 4.007327 3.154513 3.265124 6.631625 3.531280 2.529489 1.397194 4.833550 0.000000 4.027746 4.016271 3.505265 3.407965 6.926414 3.268869 2.498360 1.397686 4.634590 2.395843 0.000000 6.111492 9.112838 4.750875 3.429186 2.793043 2.536513 3.405838 4.747677 1.394618 5.873424 5.201039 0.000000 4.930382 9.103576 4.722378 3.400572 1.338030 2.523324 3.376960 4.718531 1.397159 5.355091 5.689123 2.385996 0.000000 2.708798 2.719324 4.243855 4.562681 7.991268 4.738923 3.812506 2.437547 6.127040 1.391102 2.789324 7.121405 6.696615 0.000000 4.540866 2.728138 4.508739 4.663431 8.240461 4.542916 3.788325 2.432672 5.968256 2.780420 1.390943 6.568853 6.969791 2.429460 0.000000 3.999023 1.761878 4.793589 5.110048 8.687277 5.128176 4.277035 2.786479 6.585322 2.386372 2.391539 7.394796 7.381804 1.390131 1.390182 0.000000 7.112778 10.467262 5.670947 4.401139 2.402723 3.801885 4.618686 6.034343 2.403658 7.089088 6.560592 1.391736 2.718270 8.386801 7.937826 8.735233 0.000000 7.059456 11.015834 6.025705 4.762050 1.340148 4.244977 5.058899 6.518042 2.739905 7.370740 7.275095 2.394199 2.289358 8.724411 8.641961 9.267454 1.392253 0.000000 4.380154 7.662109 1.433079 2.311468 5.821029 4.719915 3.463830 4.079341 4.867206 4.474730 4.899456 5.260984 5.190267 5.525388 5.874045 6.125019 5.890551 6.119992 0.000000 3.551101 6.682260 4.238672 3.111727 3.999392 1.096059 2.114934 2.764016 2.149455 3.362321 3.606458 3.378900 2.680376 4.502172 4.689726 5.040343 4.517527 4.719637 5.348615 0.000000 4.687561 6.665111 4.237673 3.113088 4.525901 1.095982 2.119589 2.767879 2.149807 3.918412 2.985321 2.697486 3.375099 4.929715 4.214722 5.025911 4.061393 4.768810 5.379152 1.749448 0.000000 4.885800 4.870942 3.775591 3.497307 6.782050 3.210659 2.686038 2.144947 4.408413 3.378711 1.083916 4.695822 5.631354 3.873239 2.142996 3.374984 6.052114 6.936107 5.065446 3.792431 2.670266 0.000000 6.454054 8.795403 4.819765 3.623221 3.878299 2.757199 3.489866 4.648535 2.155056 5.919048 4.810418 1.085257 3.379554 7.059161 6.144411 7.129668 2.156874 3.386369 5.429219 3.722420 2.522049 4.118740 0.000000 4.256198 8.766680 4.762785 3.567780 2.064010 2.725152 3.429353 4.584011 2.152889 4.945454 5.707774 3.377236 1.087056 6.255710 6.882166 7.094026 3.805009 3.259443 5.301884 2.486462 3.700262 5.850369 4.289134 0.000000 2.840990 2.863891 4.943204 5.345764 8.612204 5.584328 4.683046 3.416378 6.923003 2.154832 3.870943 8.003326 7.337326 1.081632 3.410444 2.157380 9.224054 9.447774 6.105432 5.219128 5.867770 4.954858 8.021829 6.769479 0.000000 5.623073 2.872631 5.343813 5.500883 9.024436 5.293669 4.652280 3.413172 6.678678 3.862674 2.154442 7.123088 7.780690 3.408673 1.082258 2.154291 8.497144 9.318540 6.658056 5.509746 4.786373 2.476014 6.559880 7.777542 4.303221 0.000000 8.090266 11.184306 6.363935 5.179835 3.371496 4.693555 5.449322 6.824691 3.396287 7.961233 7.206493 2.161680 3.801354 9.226898 8.573819 9.473408 1.083807 2.152007 6.490661 5.478657 4.790955 6.574586 2.504993 4.887703 10.108052 9.038056 0.000000 8.006228 12.089009 6.921877 5.722050 2.066457 5.329933 6.108283 7.578091 3.825488 8.405816 8.342726 3.386110 3.258979 9.770156 9.714564 10.337564 2.156569 1.085938 6.859228 5.775747 5.841636 7.984136 4.297093 4.124292 10.470557 10.384495 2.488063 0.000000 5.294240 8.328939 2.089710 2.584281 5.714696 4.880335 3.794869 4.594868 4.810275 5.239970 5.241115 4.909323 5.237467 6.315607 6.311383 6.765674 5.413052 5.772971 1.094115 5.671819 5.434967 5.180069 4.998414 5.563005 6.994313 6.988939 5.862670 6.446920 0.000000 4.233534 8.230072 2.088520 2.598258 5.375259 4.863506 3.763435 4.524028 4.836175 4.745618 5.550536 5.365155 4.856367 5.880984 6.552078 6.673425 5.842743 5.818998 1.093952 5.359676 5.687459 5.790482 5.740440 4.855787 6.345175 7.420470 6.526113 6.487773 1.792640 0.000000 4.725994 7.536555 2.017539 3.225553 6.896604 5.610600 4.237356 4.542028 5.898576 4.756425 5.247479 6.297207 6.242016 5.596626 6.019209 6.155898 6.956801 7.207210 1.090764 6.191127 6.210199 5.500336 6.386898 6.284794 6.084261 6.760856 7.519862 7.929654 1.788744 1.788108 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399024 0.1466810 0.1408094 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= 2.44D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.53D-07 NBFU= 503 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06219329253 -1646.06219329 1 1.640788833525e+03 -7.019045253139e+03 2.160745435675e+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 4.9277 251.61 0.0138 0.000 73 77 -0.21995 73 79 0.53746 74 77 0.10320 74 79 -0.16704 75 79 -0.13143 76 77 0.22083 76 79 -0.15428 -1645.88110397 2 Singlet-A 4.9526 250.34 0.0148 0.000 72 77 0.25381 72 78 -0.19343 73 77 0.16020 74 77 0.17054 74 78 0.10515 74 79 0.10570 75 77 -0.14561 76 77 0.21604 76 78 0.46790 76 79 0.10093 3 Singlet-A 5.0247 246.75 0.0835 0.000 73 79 -0.13227 74 77 -0.14862 75 77 0.32394 76 77 0.54098 76 78 -0.16592 4 Singlet-A 5.2423 236.51 0.0210 0.000 72 78 0.16605 74 77 -0.10251 74 78 -0.17547 75 77 0.24628 75 78 0.44114 76 78 0.37007 5 Singlet-A 5.2534 236.01 0.1269 0.000 70 80 0.14211 71 80 0.14053 74 77 0.17764 74 79 -0.23920 75 77 0.28683 75 79 -0.11576 76 77 -0.14370 76 79 0.46956 6 Singlet-A 5.2663 235.43 0.0047 0.000 73 77 -0.26737 73 80 0.53561 74 77 0.10013 74 80 -0.17679 75 80 -0.14691 76 80 -0.17372 7 Singlet-A 5.3252 232.83 0.0605 0.000 72 77 0.13373 73 77 0.10403 74 78 0.11099 74 79 0.11662 75 77 0.40290 75 78 -0.27308 76 77 -0.20168 76 79 -0.33274 76 81 0.11049 8 Singlet-A 5.3997 229.61 0.0070 0.000 70 80 -0.11627 73 79 0.24440 74 77 -0.12657 75 79 0.52386 76 79 0.25370 9 Singlet-A 5.5355 223.98 0.0416 0.000 71 77 0.12378 72 77 -0.16192 74 77 0.51459 74 78 -0.15587 74 79 0.14679 74 81 -0.10712 75 78 0.14297 75 79 0.18579 76 78 -0.10173 76 81 -0.12574 10 Singlet-A 5.6333 220.09 0.0120 0.000 72 77 0.12812 73 79 0.10644 74 78 0.38651 74 79 0.31133 75 77 0.11145 75 78 0.31505 75 79 -0.12059 76 78 -0.15745 76 80 0.11497 PT23393.500S Thu Nov 25 15:22:13 2021 GINC-CIBELES2-316 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0621933 RMSD=9.713e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.1104690447 0.1666842273 -2.2938582784 0 -5.3302685253 -1.1140099466 0.8495282857 0 0.7853937157 -2.1956030821 -0.7291958522 0 1.4197400725 -1.0312888959 -0.2820838758 0 4.4642590759 2.0685721401 -0.7310233225 0 1.1398363223 1.1099027558 0.7875731464 0 0.6079061704 -0.1978796619 0.2436171406 0 -0.8592179795 -0.4302964073 0.3702342617 0 2.6263639065 1.301243765 0.6371452447 0 -1.7319670471 -0.2946646374 -0.7123849421 0 -1.4017487713 -0.7733035221 1.6118194886 0 3.5253185909 0.8924423102 1.6218890815 0 3.1565339043 1.88283392 -0.5172924592 0 -3.1018247784 -0.4990466797 -0.5824572873 0 -2.7662081959 -0.9900175219 1.7730861378 0 -3.5978911081 -0.8491407876 0.6680691891 0 4.8892432466 1.077788767 1.4162568773 0 5.3106637874 1.6665914678 0.2271037083 0 1.7408806926 -3.0335211355 -1.3915059863 0 0.5979647062 1.9167039206 0.2808262793 0 0.851431739 1.1713838452 1.8431393527 0 -0.7406216906 -0.8804829164 2.4640505376 0 3.1617787291 0.4348363664 2.5363387095 0 2.4877501328 2.2148199601 -1.3073588772 0 -3.7607249936 -0.3864611495 -1.4328122102 0 -3.1715310106 -1.2622705392 2.738940673 0 5.6152432616 0.7737585357 2.1613253455 0 6.3677686033 1.824936372 0.0354872191 0 2.549435357 -3.3157365646 -0.710564041 0 2.1512761335 -2.5320906779 -2.2729107419 0 1.184526333 -3.9211043366 -1.6955310044 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/CONF37/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 CONF37 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 1571.4810717053 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 -0.0310761930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.415511 0.000000 3.409232 6.408084 0.000000 3.447366 6.844706 1.399261 0.000000 6.094032 10.419201 5.631806 4.368041 0.000000 3.930490 6.841921 3.654119 2.409816 3.778488 0.000000 3.086179 6.038902 2.229073 1.276717 4.578011 1.512988 0.000000 2.741697 4.548349 2.651377 2.445478 5.983019 2.557851 1.490806 0.000000 4.882820 8.317846 4.181387 2.782379 2.416306 1.506321 2.544879 3.901122 0.000000 1.760727 4.007327 3.154513 3.265124 6.631625 3.531280 2.529489 1.397194 4.833550 0.000000 4.027746 4.016271 3.505265 3.407965 6.926414 3.268869 2.498360 1.397686 4.634590 2.395843 0.000000 6.111492 9.112838 4.750875 3.429186 2.793043 2.536513 3.405838 4.747677 1.394618 5.873424 5.201039 0.000000 4.930382 9.103576 4.722378 3.400572 1.338030 2.523324 3.376960 4.718531 1.397159 5.355091 5.689123 2.385996 0.000000 2.708798 2.719324 4.243855 4.562681 7.991268 4.738923 3.812506 2.437547 6.127040 1.391102 2.789324 7.121405 6.696615 0.000000 4.540866 2.728138 4.508739 4.663431 8.240461 4.542916 3.788325 2.432672 5.968256 2.780420 1.390943 6.568853 6.969791 2.429460 0.000000 3.999023 1.761878 4.793589 5.110048 8.687277 5.128176 4.277035 2.786479 6.585322 2.386372 2.391539 7.394796 7.381804 1.390131 1.390182 0.000000 7.112778 10.467262 5.670947 4.401139 2.402723 3.801885 4.618686 6.034343 2.403658 7.089088 6.560592 1.391736 2.718270 8.386801 7.937826 8.735233 0.000000 7.059456 11.015834 6.025705 4.762050 1.340148 4.244977 5.058899 6.518042 2.739905 7.370740 7.275095 2.394199 2.289358 8.724411 8.641961 9.267454 1.392253 0.000000 4.380154 7.662109 1.433079 2.311468 5.821029 4.719915 3.463830 4.079341 4.867206 4.474730 4.899456 5.260984 5.190267 5.525388 5.874045 6.125019 5.890551 6.119992 0.000000 3.551101 6.682260 4.238672 3.111727 3.999392 1.096059 2.114934 2.764016 2.149455 3.362321 3.606458 3.378900 2.680376 4.502172 4.689726 5.040343 4.517527 4.719637 5.348615 0.000000 4.687561 6.665111 4.237673 3.113088 4.525901 1.095982 2.119589 2.767879 2.149807 3.918412 2.985321 2.697486 3.375099 4.929715 4.214722 5.025911 4.061393 4.768810 5.379152 1.749448 0.000000 4.885800 4.870942 3.775591 3.497307 6.782050 3.210659 2.686038 2.144947 4.408413 3.378711 1.083916 4.695822 5.631354 3.873239 2.142996 3.374984 6.052114 6.936107 5.065446 3.792431 2.670266 0.000000 6.454054 8.795403 4.819765 3.623221 3.878299 2.757199 3.489866 4.648535 2.155056 5.919048 4.810418 1.085257 3.379554 7.059161 6.144411 7.129668 2.156874 3.386369 5.429219 3.722420 2.522049 4.118740 0.000000 4.256198 8.766680 4.762785 3.567780 2.064010 2.725152 3.429353 4.584011 2.152889 4.945454 5.707774 3.377236 1.087056 6.255710 6.882166 7.094026 3.805009 3.259443 5.301884 2.486462 3.700262 5.850369 4.289134 0.000000 2.840990 2.863891 4.943204 5.345764 8.612204 5.584328 4.683046 3.416378 6.923003 2.154832 3.870943 8.003326 7.337326 1.081632 3.410444 2.157380 9.224054 9.447774 6.105432 5.219128 5.867770 4.954858 8.021829 6.769479 0.000000 5.623073 2.872631 5.343813 5.500883 9.024436 5.293669 4.652280 3.413172 6.678678 3.862674 2.154442 7.123088 7.780690 3.408673 1.082258 2.154291 8.497144 9.318540 6.658056 5.509746 4.786373 2.476014 6.559880 7.777542 4.303221 0.000000 8.090266 11.184306 6.363935 5.179835 3.371496 4.693555 5.449322 6.824691 3.396287 7.961233 7.206493 2.161680 3.801354 9.226898 8.573819 9.473408 1.083807 2.152007 6.490661 5.478657 4.790955 6.574586 2.504993 4.887703 10.108052 9.038056 0.000000 8.006228 12.089009 6.921877 5.722050 2.066457 5.329933 6.108283 7.578091 3.825488 8.405816 8.342726 3.386110 3.258979 9.770156 9.714564 10.337564 2.156569 1.085938 6.859228 5.775747 5.841636 7.984136 4.297093 4.124292 10.470557 10.384495 2.488063 0.000000 5.294240 8.328939 2.089710 2.584281 5.714696 4.880335 3.794869 4.594868 4.810275 5.239970 5.241115 4.909323 5.237467 6.315607 6.311383 6.765674 5.413052 5.772971 1.094115 5.671819 5.434967 5.180069 4.998414 5.563005 6.994313 6.988939 5.862670 6.446920 0.000000 4.233534 8.230072 2.088520 2.598258 5.375259 4.863506 3.763435 4.524028 4.836175 4.745618 5.550536 5.365155 4.856367 5.880984 6.552078 6.673425 5.842743 5.818998 1.093952 5.359676 5.687459 5.790482 5.740440 4.855787 6.345175 7.420470 6.526113 6.487773 1.792640 0.000000 4.725994 7.536555 2.017539 3.225553 6.896604 5.610600 4.237356 4.542028 5.898576 4.756425 5.247479 6.297207 6.242016 5.596626 6.019209 6.155898 6.956801 7.207210 1.090764 6.191127 6.210199 5.500336 6.386898 6.284794 6.084261 6.760856 7.519862 7.929654 1.788744 1.788108 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399024 0.1466810 0.1408094 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= 1.18D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 5.59D-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= 953 953 953 953 953 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06566990610 -1646.12202849989 -0.056358593792 -1646.12198118087 0.000047319025 -1646.12237079318 -0.000389612312 -1646.12240701720 -0.000036224023 -1646.12241006429 -0.000003047087 -1646.12241040357 -0.000000339279 -1646.12241042653 -0.000000022958 -1646.12241043172 -0.000000005191 -1646.12241043191 -0.000000000190 -1646.12241043205 -0.000000000142 -1646.12241043196 0.000000000090 -1646.12241043 12 1.640515364628e+03 -7.019122586571e+03 2.161036020865e+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. PT22475.300S Thu Nov 25 15:37:54 2021 GINC-CIBELES2-316 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1224104 RMSD=5.876e-09 Dipole=-0.1896177,-0.5113164,1.7601017 Quadrupole=-6.5176223,-0.934556,7.4521783,-8.2170368,8.3350048,3.9020189 PG=C01 [X(C14H12Cl2N2O1)] 0 -1.1104690447 0.1666842273 -2.2938582784 0 -5.3302685253 -1.1140099466 0.8495282857 0 0.7853937157 -2.1956030821 -0.7291958522 0 1.4197400725 -1.0312888959 -0.2820838758 0 4.4642590759 2.0685721401 -0.7310233225 0 1.1398363223 1.1099027558 0.7875731464 0 0.6079061704 -0.1978796619 0.2436171406 0 -0.8592179795 -0.4302964073 0.3702342617 0 2.6263639065 1.301243765 0.6371452447 0 -1.7319670471 -0.2946646374 -0.7123849421 0 -1.4017487713 -0.7733035221 1.6118194886 0 3.5253185909 0.8924423102 1.6218890815 0 3.1565339043 1.88283392 -0.5172924592 0 -3.1018247784 -0.4990466797 -0.5824572873 0 -2.7662081959 -0.9900175219 1.7730861378 0 -3.5978911081 -0.8491407876 0.6680691891 0 4.8892432466 1.077788767 1.4162568773 0 5.3106637874 1.6665914678 0.2271037083 0 1.7408806926 -3.0335211355 -1.3915059863 0 0.5979647062 1.9167039206 0.2808262793 0 0.851431739 1.1713838452 1.8431393527 0 -0.7406216906 -0.8804829164 2.4640505376 0 3.1617787291 0.4348363664 2.5363387095 0 2.4877501328 2.2148199601 -1.3073588772 0 -3.7607249936 -0.3864611495 -1.4328122102 0 -3.1715310106 -1.2622705392 2.738940673 0 5.6152432616 0.7737585357 2.1613253455 0 6.3677686033 1.824936372 0.0354872191 0 2.549435357 -3.3157365646 -0.710564041 0 2.1512761335 -2.5320906779 -2.2729107419 0 1.184526333 -3.9211043366 -1.6955310044