Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF119 octanol EM64L-G16RevC.01 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2639446/Gau-35467.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639446/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF119 #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 propiconazole_RR CONF119 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 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 -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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7308 1.7279 1.3944 1.4236 1.3989 1.4162 1.3346 1.438 1.3364 1.3078 1.3105 1.3487 1.5356 1.5263 1.5177 1.512 1.0985 1.0971 1.0894 1.5237 1.0949 1.0953 1.0903 1.0879 1.3943 1.3914 1.5208 1.0943 1.0926 1.3872 1.3847 1.0809 1.092 1.092 1.0909 1.3836 1.0812 1.3831 1.081 1.0785 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.9964 107.8746 121.6181 109.824 128.3529 102.6573 102.5317 107.0558 111.6827 110.31 107.0162 111.1478 109.5692 102.0913 110.7594 109.3672 114.6007 110.2934 109.4648 102.6744 111.2405 108.8341 111.7926 113.4816 108.7033 113.9629 109.3554 107.3318 110.0217 109.367 106.5048 111.183 109.0226 108.2042 109.3772 111.2762 107.6853 123.3199 119.4386 117.215 112.1555 109.47 109.6105 109.5205 109.5644 106.3507 121.8991 116.3334 121.7606 122.2208 119.4666 118.3124 111.4383 111.3918 111.4442 107.4583 107.4704 107.4183 119.0615 120.2324 120.706 118.806 120.1719 121.0221 110.0858 123.14 126.7675 119.18 119.8944 120.9245 114.8969 121.8012 123.3003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -1.3459 115.4872 -122.406 19.6784 142.1239 -97.1469 -19.5008 -139.3718 101.0273 30.9244 -88.7893 151.4697 -175.7942 -0.5882 89.6265 -149.7102 -32.8606 -84.6195 36.0438 152.8933 0.7072 179.8174 175.5003 -5.3894 0.2973 -179.2485 -0.4816 -179.5516 0.1087 179.6468 -55.0126 -175.4667 65.6818 61.8445 -58.6096 -177.4611 -177.5442 62.0017 -56.8499 -46.9237 135.0054 -165.5111 16.418 76.4211 -101.6498 -30.2218 89.1075 -147.51 -150.0073 -30.678 92.7044 85.9334 -154.7374 -31.3549 62.9455 -60.6441 -175.7987 177.7755 54.1858 -60.9688 -57.7256 178.6847 63.5301 177.2248 55.4476 -60.8438 -59.547 178.6758 62.3844 57.1066 -64.6707 179.038 -0.2708 -179.2787 177.8401 -1.1678 179.2758 -0.8774 1.0884 -179.0648 -60.0579 59.9407 179.8925 61.6904 -178.311 -58.3591 177.9844 -62.017 57.9348 -178.6191 1.2596 0.4411 -179.6802 -0.2783 179.7461 179.8732 -0.1024 -179.9437 0.4221 0.1782 -179.456 179.8661 -0.5023 -0.1586 179.473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2166.2401808111 39 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= 602 RedAO= T EigKep= 2.24D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.90D-07 NBFU= 599 Berny optimization. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00340 0.00451 0.00480 0.00497 0.00530 0.00580 0.00954 0.01554 0.01849 0.02203 0.02250 0.02262 0.02280 0.02303 0.02308 0.02320 0.02630 0.02652 0.03577 0.03624 0.03644 0.03958 0.04524 0.04636 0.04913 0.04921 0.05116 0.05242 0.05557 0.05584 0.05665 0.05828 0.06069 0.07070 0.08308 0.08363 0.08494 0.09335 0.09670 0.10320 0.10674 0.11077 0.12216 0.12261 0.12825 0.14829 0.15648 0.15902 0.15980 0.16000 0.16000 0.16002 0.16011 0.16028 0.16074 0.17463 0.20711 0.21731 0.21932 0.22130 0.22424 0.23472 0.24029 0.24516 0.24810 0.25021 0.25281 0.26119 0.28255 0.29139 0.29783 0.30079 0.30405 0.31064 0.32345 0.33003 0.33910 0.34015 0.34222 0.34286 0.34336 0.34533 0.34583 0.34644 0.34724 0.34789 0.34906 0.34993 0.35813 0.35859 0.35900 0.36126 0.36182 0.37095 0.38673 0.40091 0.40355 0.40913 0.43744 0.45144 0.45913 0.47929 0.48391 0.48909 0.51491 0.52253 0.53695 0.56421 0.60942 0.63153 -5.14289464e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33605 3.32937 2.68022 2.74026 2.68621 2.71688 2.57094 2.74308 2.54434 2.49576 2.50384 2.57560 2.91736 2.89931 2.87181 2.86384 2.07208 2.07110 2.05856 2.89459 2.07151 2.07332 2.06040 2.05377 2.64853 2.64142 2.89011 2.07215 2.06891 2.63217 2.62796 2.04417 2.07031 2.07000 2.06795 2.62461 2.04381 2.62345 2.04535 2.03736 2.03989 1.90424 1.88037 2.12286 1.91127 2.24455 1.79402 1.79631 1.86228 1.95522 1.91209 1.85789 1.94317 1.93185 1.77124 1.91317 1.89194 2.02311 1.92361 1.93109 1.78955 1.92503 1.88436 1.94745 1.98725 1.92453 1.97737 1.89521 1.87973 1.92156 1.91586 1.87064 1.94355 1.90033 1.88438 1.89286 1.93637 1.90583 2.16143 2.07557 2.04615 1.96280 1.90435 1.90390 1.91600 1.91529 1.85853 2.13243 2.02440 2.12635 2.13376 2.06904 2.08037 1.94095 1.93887 1.94269 1.87883 1.88034 1.87929 2.07229 2.10218 2.10872 2.06868 2.10491 2.10959 1.92314 2.14216 2.21788 2.07574 2.08838 2.11906 2.00000 2.12717 2.15599 -0.12293 1.90379 -2.22852 0.44923 2.59745 -1.57625 -0.28497 -2.37571 1.80062 0.55428 -1.52169 2.65762 -3.05551 -0.00742 1.60846 -2.58847 -0.52133 -1.42027 0.66598 2.73313 0.00875 -3.13288 3.04844 -0.09320 0.00389 -3.13015 -0.00590 3.13574 0.00113 3.13503 -0.93971 -3.03039 1.15970 1.08967 -1.00102 -3.09411 -3.07940 1.11310 -0.98000 -0.90392 2.24658 -2.95963 0.19086 1.26070 -1.87199 -0.59903 1.46113 -2.62971 -2.67004 -0.60988 1.58247 1.40307 -2.81995 -0.62761 1.12349 -1.01715 -3.03736 3.11475 0.97411 -1.04610 -0.96212 -3.10276 1.16021 3.13668 1.00639 -1.01744 -1.02054 3.13236 1.10853 1.03473 -1.09556 -3.11939 -0.00681 3.13674 3.12602 -0.01362 -3.13707 -0.00168 0.01284 -3.13496 -1.04554 1.04678 3.14085 1.07813 -3.11273 -1.01866 3.11505 -1.07582 1.01825 -3.13426 0.00868 0.00549 -3.13475 -0.00390 3.13576 -3.13924 0.00041 -3.13988 0.00409 0.00036 -3.13886 3.13911 -0.00488 -0.00054 3.13866 -0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 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-0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 0.00003 -0.00001 0.00006 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 3.33603 3.32935 2.68023 2.74027 2.68620 2.71688 2.57093 2.74307 2.54435 2.49578 2.50383 2.57561 2.91734 2.89932 2.87181 2.86384 2.07208 2.07110 2.05855 2.89459 2.07151 2.07331 2.06039 2.05376 2.64852 2.64141 2.89011 2.07215 2.06890 2.63216 2.62795 2.04416 2.07031 2.07000 2.06795 2.62460 2.04381 2.62345 2.04535 2.03736 2.03988 1.90426 1.88035 2.12288 1.91128 2.24453 1.79400 1.79629 1.86227 1.95526 1.91208 1.85788 1.94317 1.93184 1.77124 1.91317 1.89196 2.02311 1.92358 1.93110 1.78953 1.92504 1.88436 1.94745 1.98724 1.92456 1.97735 1.89523 1.87973 1.92156 1.91586 1.87065 1.94358 1.90029 1.88439 1.89283 1.93636 1.90587 2.16142 2.07557 2.04616 1.96279 1.90435 1.90389 1.91600 1.91529 1.85854 2.13243 2.02441 2.12634 2.13376 2.06903 2.08038 1.94095 1.93886 1.94268 1.87883 1.88034 1.87930 2.07229 2.10218 2.10872 2.06868 2.10492 2.10958 1.92315 2.14215 2.21789 2.07574 2.08838 2.11906 2.00002 2.12715 2.15599 -0.12275 1.90397 -2.22832 0.44913 2.59735 -1.57633 -0.28516 -2.37593 1.80040 0.55441 -1.52155 2.65772 -3.05557 -0.00739 1.60859 -2.58839 -0.52121 -1.42026 0.66595 2.73313 0.00876 -3.13291 3.04855 -0.09312 0.00382 -3.13014 -0.00595 3.13573 0.00121 3.13503 -0.93967 -3.03030 1.15976 1.08970 -1.00093 -3.09405 -3.07938 1.11318 -0.97994 -0.90385 2.24661 -2.95955 0.19092 1.26080 -1.87192 -0.59904 1.46111 -2.62971 -2.67005 -0.60990 1.58247 1.40307 -2.81996 -0.62759 1.12337 -1.01726 -3.03749 3.11464 0.97401 -1.04623 -0.96227 -3.10290 1.16005 3.13662 1.00633 -1.01750 -1.02060 3.13230 1.10847 1.03469 -1.09560 -3.11943 -0.00678 3.13673 3.12608 -0.01360 -3.13705 -0.00168 0.01283 -3.13498 -1.04556 1.04676 3.14082 1.07811 -3.11276 -1.01869 3.11503 -1.07583 1.01823 -3.13431 0.00865 0.00548 -3.13475 -0.00390 3.13577 -3.13924 0.00043 -3.13988 0.00408 0.00034 -3.13888 3.13911 -0.00487 -0.00055 3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001178 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.780439e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7654 1.7618 1.4183 1.4501 1.4215 1.4377 1.3605 1.4516 1.3464 1.3207 1.325 1.363 1.5438 1.5342 1.5197 1.5155 1.0965 1.096 1.0893 1.5318 1.0962 1.0972 1.0903 1.0868 1.4015 1.3978 1.5294 1.0965 1.0948 1.3929 1.3907 1.0817 1.0956 1.0954 1.0943 1.3889 1.0815 1.3883 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.1051 107.7372 121.6312 109.5078 128.6035 102.7896 102.9209 106.7007 112.0261 109.5547 106.4491 111.3353 110.6866 101.4844 109.6167 108.4005 115.9156 110.2145 110.6435 102.5336 110.2964 107.9658 111.5809 113.8612 110.2676 113.2952 108.5878 107.7005 110.0971 109.771 107.1795 111.3573 108.8812 107.9672 108.4531 110.9456 109.1959 123.841 118.9214 117.2358 112.4599 109.1112 109.0852 109.7784 109.7378 106.4862 122.1794 115.9898 121.8307 122.2554 118.5471 119.1966 111.2084 111.0888 111.3078 107.6489 107.7353 107.6756 118.7333 120.4461 120.8206 118.5268 120.6026 120.8705 110.188 122.7368 127.0752 118.9312 119.6555 121.4131 114.5915 121.8777 123.5293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.4971 0.3148 -179.6082 -0.2233 179.6656 -179.8654 0.0235 -179.9022 0.2341 0.0205 -179.8433 179.8577 -0.2795 -0.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463649952 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327906 0.000000 2.920486 6.688340 0.000000 4.516527 6.654116 2.246186 0.000000 4.454159 8.131712 2.844505 2.822850 0.000000 4.495711 8.884774 3.083343 3.817358 1.334621 0.000000 6.476569 10.189787 4.427754 4.121371 2.169451 2.239300 0.000000 3.153269 6.046672 1.394400 1.398854 2.453901 3.251210 4.305186 0.000000 4.278034 7.628114 1.423612 2.291722 3.375199 3.579187 4.320432 2.308390 0.000000 4.972736 7.243153 2.288048 1.416158 3.675772 4.343363 4.578058 2.275603 1.517676 0.000000 4.694011 7.959633 2.416299 3.623489 4.795514 4.772464 5.635453 3.546285 1.511951 2.549476 0.000000 3.469013 6.714274 2.425818 2.360516 1.437981 2.421004 3.567881 1.535586 3.385877 3.491173 4.742933 0.000000 2.736801 4.521108 2.398191 2.413892 3.782257 4.565964 5.763910 1.526283 3.421094 3.203296 4.283207 2.501521 0.000000 4.650970 8.650753 2.994986 4.772475 5.218382 4.805991 6.002224 4.359880 2.545389 3.913393 1.523707 5.291831 5.092817 0.000000 1.730787 3.976624 2.948485 3.718241 4.542169 5.052048 6.636859 2.571294 4.186499 4.336079 4.756529 3.245906 1.394290 5.232555 0.000000 3.999832 3.978446 3.560662 2.740054 4.675643 5.663342 6.504607 2.520570 4.266406 3.558858 5.096716 3.419492 1.391449 6.136132 2.377960 0.000000 5.695113 9.336124 4.401624 6.085916 6.738365 6.299675 7.444943 5.732259 3.889969 5.075750 2.526359 6.762386 6.271016 1.520848 6.279540 7.217995 0.000000 2.655151 2.689081 4.280689 4.830336 5.849902 6.404499 7.963264 3.847649 5.428310 5.427021 5.839180 4.487640 2.429883 6.326056 1.387151 2.761517 7.192443 0.000000 4.497092 2.698250 4.728923 4.115856 5.954498 6.901791 7.850664 3.814071 5.491278 4.821499 6.123611 4.615929 2.430690 7.101077 2.768356 1.384728 8.035350 2.407130 0.000000 5.732348 9.009560 3.758846 3.076787 1.336426 2.185638 1.310536 3.291114 3.856074 3.844375 5.320241 2.497746 4.666962 5.904313 5.636981 5.300462 7.394399 6.907026 6.630668 0.000000 3.951190 1.727859 5.002934 4.974008 6.440911 7.205578 8.485423 4.318837 5.967839 5.612962 6.431659 5.040704 2.793281 7.168071 2.388145 2.382445 8.008372 1.383634 1.383083 7.322786 0.000000 5.773124 10.054443 4.019128 4.416753 2.063093 1.307767 1.348742 4.207534 4.109280 4.785569 5.275103 3.447463 5.639408 5.320848 6.266878 6.620130 6.761232 7.629613 7.924604 2.074527 8.353883 0.000000 4.877569 8.591246 2.066539 2.765863 3.044672 3.026918 3.503259 2.873653 1.098503 2.160206 2.144670 3.519865 4.223313 2.775892 4.995834 5.105515 4.171697 6.309463 6.397523 3.330316 6.899902 3.270098 0.000000 5.122638 6.710273 2.806019 2.082018 4.635172 5.312201 5.669927 2.791313 2.177886 1.097078 2.653974 4.207768 3.215380 4.131766 4.271159 3.316612 5.061902 5.156500 4.389760 4.884170 5.190742 5.845256 3.052055 0.000000 6.005801 8.183192 3.216293 2.046521 4.029402 4.699136 4.416015 3.174114 2.192612 1.089353 3.111279 4.140216 4.199164 4.463523 5.392300 4.408091 5.556750 6.475111 5.671448 3.834620 6.578225 4.853765 2.396508 1.776720 0.000000 4.497689 7.167307 2.674416 3.768696 5.353451 5.477288 6.452345 3.631222 2.140570 2.754300 1.094877 5.013178 3.972180 2.159349 4.338376 4.651536 2.772149 5.234876 5.501784 5.963828 5.742925 6.128451 3.049678 2.432179 3.485298 0.000000 5.777918 8.759748 3.336207 4.074803 5.394364 5.398123 5.886120 4.318730 2.114785 2.774549 1.095285 5.499369 5.127597 2.151325 5.738831 5.773690 2.743134 6.788173 6.818679 5.684556 7.257090 5.677278 2.461595 2.834971 2.969663 1.754930 0.000000 4.178996 6.560255 3.348794 2.595155 2.068506 3.254639 3.932367 2.158217 4.195991 3.945550 5.593389 1.090343 2.745639 6.286601 3.617687 3.256917 7.738795 4.656876 4.378591 2.700383 4.961693 4.103354 4.360979 4.587214 4.491539 5.780738 6.280905 0.000000 2.823264 6.558193 2.757798 3.316719 2.056410 2.554344 4.191199 2.180366 3.972462 4.336353 5.157502 1.087922 2.731798 5.450949 2.985941 3.827798 6.884800 4.183169 4.827288 3.300262 4.959805 3.771832 4.131357 4.964782 5.084474 5.378321 6.037751 1.758731 0.000000 5.173896 9.489664 3.323139 5.003451 4.985498 4.381115 5.427759 4.660712 2.760268 4.199030 2.151917 5.350994 5.639682 1.094314 5.872580 6.728101 2.150052 7.070691 7.804388 5.556804 7.938831 4.681146 2.538273 4.649766 4.568310 3.060630 2.507993 6.372491 5.535490 0.000000 3.719564 8.060010 2.692646 4.786604 4.980386 4.516977 6.070662 4.066278 2.802689 4.205872 2.152434 4.889480 4.644012 1.092605 4.541441 5.819738 2.149337 5.618587 6.707028 5.878226 6.604169 5.253551 3.135841 4.429317 4.936759 2.503486 3.054929 5.918735 4.848320 1.750572 0.000000 4.874105 4.820761 3.842852 2.358319 4.618490 5.738235 6.197956 2.701400 4.256602 3.220892 5.210240 3.555944 2.141073 6.412374 3.363675 1.080905 7.527283 3.842280 2.122637 4.973109 3.354700 6.525655 5.004627 3.025360 3.862630 4.867623 5.719477 3.239254 4.218691 6.916866 6.256670 0.000000 6.636008 10.061122 4.995091 6.400970 7.196899 6.798139 7.651645 6.270901 4.195659 5.232714 2.795689 7.337373 6.908952 2.172465 7.081629 7.748959 1.092045 8.011853 8.615145 7.681968 8.719730 7.089106 4.369562 5.204496 5.518267 3.139421 2.562821 8.276289 7.587073 2.515324 3.067581 7.928399 0.000000 5.570288 8.715325 4.596347 6.229860 7.192828 6.887215 8.122604 5.838621 4.222222 5.235749 2.794042 7.005135 6.116706 2.171824 6.016047 6.967783 1.091961 6.755675 7.626779 7.918119 7.515462 7.481877 4.742754 5.004264 5.826145 2.592743 3.100472 7.929035 7.098038 3.068269 2.516475 7.353493 1.760810 0.000000 6.010236 9.968616 5.061546 6.923586 7.236961 6.622294 7.900370 6.437719 4.707639 6.008434 3.479932 7.322120 6.981661 2.171682 6.842441 8.027763 1.090916 7.743143 8.821030 7.956365 8.677113 7.070917 4.862540 6.070399 6.499384 3.773699 3.750085 8.349165 7.318368 2.493756 2.490939 8.405368 1.760103 1.759449 0.000000 2.769066 2.837850 4.965468 5.801491 6.568665 6.970938 8.703117 4.715576 6.164574 6.337407 6.435178 5.248669 3.405528 6.713403 2.145585 3.842709 7.464769 1.081212 3.388481 7.711587 2.147389 8.240541 7.021429 6.070217 7.407418 5.814919 7.430280 5.489012 4.765593 7.480287 5.898158 4.923477 8.363675 6.974957 7.894650 0.000000 5.577994 2.859099 5.639942 4.715363 6.729978 7.766451 8.514476 4.663180 6.259195 5.391326 6.886484 5.439716 3.404131 7.971887 3.849341 2.142625 8.861781 3.390500 1.081042 7.262397 2.150046 8.717997 7.157724 4.876092 6.118120 6.235419 7.476191 5.061355 5.745760 8.679202 7.657434 2.440765 9.367870 8.421562 9.698913 4.287188 0.000000 6.232054 8.866004 4.240765 2.948254 2.127205 3.212051 2.138364 3.490890 4.268760 3.855657 5.762466 2.828812 4.714694 6.560076 5.842473 5.065521 8.020189 7.011359 6.369128 1.078469 7.224487 3.132322 3.900325 4.813590 3.726302 6.297873 6.051296 2.647806 3.771184 6.311133 6.582860 4.554276 8.255747 8.465218 8.677006 7.902587 6.861975 0.000000 6.378625 10.942299 4.741415 5.386030 3.103068 2.088552 2.140490 5.133634 4.746260 5.595105 5.710894 4.434088 6.551275 5.512286 7.070948 7.599528 6.850491 8.439936 8.891489 3.116219 9.250072 1.079100 3.813820 6.640086 5.621857 6.644503 6.056226 5.141710 4.626179 4.712786 5.478841 7.543763 7.143885 7.674542 7.019317 8.975622 9.716787 4.145155 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 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6.582548 2.526248 4.285238 3.566531 5.176842 3.496337 1.397777 6.213263 2.389815 0.000000 5.960821 9.613217 4.391010 6.134521 6.588303 6.117283 7.130328 5.773790 3.904214 5.117201 2.544645 6.722871 6.403920 1.529381 6.506134 7.316272 0.000000 2.685465 2.720390 4.319597 4.872413 5.893561 6.462658 8.018414 3.870909 5.549629 5.520895 6.064445 4.521403 2.442059 6.562527 1.392886 2.776545 7.457314 0.000000 4.545623 2.729780 4.716836 4.123026 6.040066 7.000467 7.940747 3.827615 5.529768 4.841560 6.237397 4.700138 2.441827 7.222010 2.782308 1.390655 8.183168 2.422026 0.000000 5.738367 9.118783 3.749497 3.066283 1.346407 2.210681 1.324973 3.296232 3.706194 3.764759 5.136790 2.521647 4.701381 5.660779 5.662495 5.373559 7.161235 6.954627 6.717234 0.000000 3.987327 1.761826 5.009679 4.994817 6.505446 7.282999 8.558197 4.333147 6.046831 5.668540 6.606561 5.099778 2.799894 7.355152 2.393562 2.388559 8.228029 1.388884 1.388270 7.390528 0.000000 5.791180 10.172273 4.064099 4.483813 2.095398 1.320702 1.362950 4.262183 4.030866 4.789383 5.105033 3.490863 5.702002 5.046152 6.315814 6.711346 6.474104 7.693040 8.024142 2.102569 8.434535 0.000000 4.975150 8.646040 2.075778 2.726340 2.851736 2.911829 3.250576 2.829015 1.096499 2.159481 2.161176 3.389362 4.219109 2.769563 5.040296 5.070477 4.198945 6.358865 6.382667 3.060237 6.916489 3.107206 0.000000 5.257019 6.781155 2.762589 2.088378 4.614702 5.332617 5.606944 2.796386 2.176208 1.095979 2.702254 4.209977 3.256575 4.176083 4.356696 3.298901 5.137303 5.240011 4.388302 4.814769 5.232914 5.834498 3.063494 0.000000 6.147574 8.251952 3.246336 2.054223 4.010691 4.747234 4.344668 3.203175 2.198977 1.089343 3.124215 4.140337 4.247311 4.473715 5.478660 4.403431 5.598005 6.556364 5.675844 3.737817 6.619200 4.867124 2.421531 1.793037 0.000000 4.769621 7.414122 2.642634 3.831552 5.291956 5.414651 6.272600 3.696985 2.134808 2.783543 1.096195 5.037385 4.129671 2.168369 4.578365 4.758563 2.783752 5.492538 5.646349 5.829971 5.952143 5.990974 3.054865 2.485143 3.505277 0.000000 6.038677 8.977022 3.354766 4.117751 5.290471 5.313303 5.626581 4.375027 2.124026 2.801032 1.097152 5.487753 5.258647 2.164935 5.948504 5.850490 2.785480 7.013444 6.929450 5.476413 7.432313 5.493466 2.507437 2.904992 2.985078 1.765179 0.000000 4.154848 6.682438 3.370701 2.580250 2.078505 3.283245 3.973285 2.153529 4.160958 3.938395 5.589027 1.090315 2.779779 6.239899 3.625959 3.363211 7.711815 4.699067 4.496357 2.730851 5.043552 4.146227 4.207932 4.586921 4.459943 5.822198 6.263443 0.000000 2.761184 6.661837 2.786521 3.332352 2.064340 2.566190 4.224262 2.182669 3.961724 4.350965 5.161873 1.086807 2.754909 5.410156 2.982208 3.905415 6.846425 4.213010 4.918533 3.327604 5.024185 3.801538 4.014573 4.965787 5.089738 5.407684 6.036371 1.774589 0.000000 5.431261 9.705998 3.365187 5.015305 4.801621 4.187212 5.066154 4.688793 2.769227 4.209185 2.156032 5.282231 5.743531 1.096534 6.065794 6.789720 2.162486 7.285921 7.906429 5.271909 8.104438 4.365616 2.541330 4.686740 4.567828 3.067184 2.505336 6.292984 5.483165 0.000000 3.973675 8.289426 2.652586 4.780917 4.794262 4.303240 5.763645 4.061256 2.773016 4.196161 2.154426 4.807247 4.733612 1.094818 4.733088 5.878344 2.160688 5.841974 6.815237 5.628961 6.779004 4.964072 3.073810 4.440803 4.920849 2.513317 3.063315 5.849472 4.776954 1.755671 0.000000 4.912561 4.867685 3.786436 2.316074 4.693643 5.826973 6.273321 2.685556 4.207642 3.159566 5.205648 3.634019 2.137531 6.407516 3.370133 1.081727 7.543659 3.858271 2.138149 5.046748 3.368415 6.612654 4.915419 2.933354 3.792137 4.888357 5.708490 3.361071 4.296936 6.897259 6.237819 0.000000 6.907863 10.334358 5.004173 6.463015 7.063492 6.642113 7.339613 6.327871 4.223238 5.286238 2.810991 7.312869 7.050798 2.179804 7.312341 7.850662 1.095562 8.276364 8.762014 7.454158 8.938006 6.819119 4.431111 5.295480 5.574436 3.143105 2.604801 8.258307 7.563644 2.527069 3.078711 7.946679 0.000000 5.820898 9.006043 4.550224 6.280005 7.055695 6.713385 7.838219 5.872613 4.224432 5.274952 2.809657 6.972403 6.247783 2.178182 6.241112 7.070114 1.095396 7.027399 7.783145 7.710109 7.746057 7.216845 4.757104 5.077341 5.868597 2.601959 3.149531 7.920539 7.061858 3.079380 2.522883 7.376249 1.768569 0.000000 6.261474 10.252291 5.049606 6.959286 7.056517 6.396814 7.547969 6.464935 4.717909 6.043121 3.498687 7.257991 7.101780 2.180102 7.058220 8.119892 1.094314 8.004855 8.967236 7.694177 8.896494 6.735720 4.876262 6.139443 6.533569 3.789649 3.789609 8.296693 7.254436 2.506341 2.504723 8.417167 1.768670 1.767862 0.000000 2.792328 2.861769 5.019568 5.850007 6.604078 7.019165 8.751976 4.742575 6.308160 6.446386 6.694344 5.272286 3.419182 6.996293 2.153273 3.858079 7.782412 1.081538 3.402636 7.752597 2.153592 8.296001 7.093376 6.170666 7.505529 6.103669 7.691881 5.516572 4.782612 7.742267 6.173065 4.939806 8.678370 7.300559 8.215408 0.000000 5.627795 2.879000 5.618445 4.717865 6.834761 7.881350 8.625060 4.679819 6.277058 5.390891 6.970659 5.542675 3.419212 8.067306 3.864656 2.153585 8.984126 3.403828 1.082354 7.371461 2.154240 8.834843 7.131052 4.850134 6.100475 6.347967 7.555505 5.208020 5.857210 8.756220 7.744022 2.469367 9.486794 8.553642 9.822487 4.298626 0.000000 6.231074 8.971978 4.199308 2.882710 2.131937 3.236521 2.154129 3.467152 4.084511 3.721537 5.559792 2.845797 4.732459 6.313182 5.855260 5.128035 7.787461 7.050356 6.449784 1.078125 7.286128 3.160226 3.606229 4.703447 3.554151 6.150771 5.815058 2.682416 3.801031 6.020448 6.337603 4.621898 8.021086 8.261212 8.420509 7.935659 6.970022 0.000000 6.402129 11.056301 4.797714 5.463984 3.136439 2.101257 2.155968 5.195518 4.689345 5.613819 5.538620 4.478546 6.616353 5.221171 7.123889 7.688235 6.527123 8.504123 8.987235 3.144643 9.328491 1.079461 3.707570 6.638471 5.657455 6.494488 5.870350 5.183967 4.655943 4.383604 5.175362 7.626236 6.838909 7.372323 6.636851 9.032858 9.827710 4.173980 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549817 0.1464677 0.1295553 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= 616 615 615 615 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.6192192713 39 39 39 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 -0.0457800342 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 624 A 602 A 602 962 624 89 89 2147.3259736346 39 39 39 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 -0.0462400008 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 624 A 602 A 602 962 624 89 89 2147.1094614240 39 39 39 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 -0.0463242912 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 624 A 602 A 602 962 624 89 89 2147.1777212544 39 39 39 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 -0.0464023212 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 624 A 602 A 602 962 624 89 89 2148.0972552696 39 39 39 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 -0.0464073963 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 624 A 602 A 602 962 624 89 89 2148.5936775938 39 39 39 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 -0.0464580790 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 624 A 602 A 602 962 624 89 89 2148.6436347045 39 39 39 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 -0.0465006448 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 624 A 602 A 602 962 624 89 89 2148.5045585175 39 39 39 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 -0.0465400262 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 624 A 602 A 602 962 624 89 89 2148.3557051552 39 39 39 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 -0.0465483743 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 624 A 602 A 602 962 624 89 89 2148.3946191869 39 39 39 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 -0.0465683179 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 624 A 602 A 602 962 624 89 89 2148.5128602912 39 39 39 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 -0.0465944441 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 624 A 602 A 602 962 624 89 89 2148.6537415943 39 39 39 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 -0.0466236367 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 624 A 602 A 602 962 624 89 89 2148.5854947548 39 39 39 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 -0.0466246610 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 624 A 602 A 602 962 624 89 89 2148.4704080943 39 39 39 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 -0.0466076944 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 624 A 602 A 602 962 624 89 89 2148.4511406481 39 39 39 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 -0.0466125647 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 624 A 602 A 602 962 624 89 89 2148.4354151532 39 39 39 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 -0.0466057866 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 624 A 602 A 602 962 624 89 89 2148.4311506134 39 39 39 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 -0.0466133275 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= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73424388481 -1816.95031730955 -0.216073424744 -1817.24078318134 -0.290465871790 -1817.25588450005 -0.015101318710 -1817.26740570035 -0.011521200301 -1817.26783425810 -0.000428557750 -1817.26787756672 -0.000043308614 -1817.26788072367 -0.000003156953 -1817.26788101943 -0.000000295764 -1817.26788104548 -0.000000026044 -1817.26788104872 -0.000000003245 -1817.26788104899 -0.000000000271 -1817.26788104909 -0.000000000095 -1817.26788104897 0.000000000123 -1817.26788104903 -0.000000000060 -1817.26788105 15 1.812045470332e+03 -8.609099708119e+03 2.813598426595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. -8.31556639e-01 1.42499021e-01 -1.55077044e+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 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 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 1 1 1 1 1 -0.004155581 0.002633206 0.015227120 0.002395666 -0.015052118 -0.001963189 -0.007509119 -0.002551182 0.012859699 0.009943971 0.005580468 -0.010446417 0.005871531 -0.008673276 -0.006915939 -0.007151596 -0.005452912 0.016439276 -0.000414064 0.014775039 -0.003732263 0.011497307 -0.008081973 0.002367677 -0.008710053 0.008209793 -0.005935450 -0.009699041 0.002832910 -0.007356134 -0.001891459 -0.000540439 -0.001485177 0.006710996 -0.005134504 0.002375851 0.000056973 -0.000357945 -0.000924453 0.000775623 0.000807010 0.002082039 0.002189083 -0.002268051 -0.005177661 0.001123524 0.002207376 -0.004607844 -0.003172624 -0.000743383 0.000960297 -0.000837131 -0.003700597 0.003301691 0.001515789 -0.000276193 -0.004797646 0.008704033 -0.003001074 -0.013981813 -0.001247907 0.007457710 0.001311742 -0.007091173 0.013192838 0.010192914 0.001951199 -0.000768013 0.000764942 0.000989216 -0.001564784 0.001175969 0.001073096 0.000868222 0.000195774 0.001095995 -0.001386508 0.000200544 -0.000616685 0.001159522 -0.001107953 -0.000944175 0.000139089 -0.001859802 -0.001852194 -0.000308399 0.000063080 0.000631047 0.001637094 0.000165150 0.001498683 -0.000867735 0.000563515 -0.000548619 0.001821945 0.000219345 -0.000971091 0.001515713 -0.001635045 0.000020467 -0.002313784 -0.000772092 -0.000795014 0.000272888 0.002294988 -0.000070551 -0.000325694 0.000341557 0.000312569 -0.000958837 -0.000772469 -0.000365952 -0.001033811 -0.000011519 -0.000312736 0.000250387 0.000379697 0.016439276 0.005212553 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27265069342 -1817.27268441832 -0.000033724903 -1817.27268457462 -0.000000156296 -1817.27268481116 -0.000000236538 -1817.27268484412 -0.000000032962 -1817.27268484659 -0.000000002476 -1817.27268484707 -0.000000000480 -1817.27268484698 0.000000000097 -1817.27268484696 0.000000000015 -1817.27268485 9 1.811343575870e+03 -8.573025123163e+03 2.796029677672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT199757.200S Thu Sep 9 11:02:57 2021 -7.11519906e-01 1.33417012e-01 -1.63231597e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2726848 5.095E-9 5.972E-6 8.8330219,-15.1804463,6.3474245,-4.4520905,-0.033647,-3.3696926 C01 [X(C15H17Cl2N3O2)] -0.1611038 -0.4863964 -1.7105497 -0.000000210 0.000003459 -0.000002453 -0.000005114 0.000003486 0.000015299 -0.000001050 -0.000002792 -0.000001729 0.000001635 -0.000003982 -0.000000201 -0.000006615 -0.000001377 0.000003116 0.000011277 -0.000010053 -0.000003072 0.000011363 0.000002964 -0.000013116 0.000006305 0.000003517 0.000010287 -0.000002520 0.000003677 0.000003097 -0.000005744 -0.000007690 -0.000008312 -0.000000672 -0.000004559 -0.000006578 0.000004971 -0.000004043 -0.000004103 0.000001614 -0.000009950 -0.000001888 0.000002477 0.000004198 0.000005362 0.000000106 0.000000686 0.000008913 -0.000004400 -0.000007675 0.000006138 -0.000000825 0.000005294 0.000001594 -0.000000129 0.000006718 0.000003271 -0.000005927 -0.000002593 0.000009584 -0.000000654 0.000007598 -0.000014269 -0.000003220 -0.000004289 0.000010870 -0.000003104 0.000009780 -0.000019913 -0.000000311 -0.000001084 -0.000008918 -0.000001553 -0.000005714 0.000003720 -0.000000754 -0.000005323 0.000000344 -0.000000726 0.000000451 0.000004022 0.000000635 -0.000000598 0.000001917 -0.000004096 0.000003508 -0.000007499 -0.000001206 0.000005131 -0.000004378 0.000002117 0.000004414 -0.000003190 0.000001059 0.000006025 -0.000000013 -0.000003902 -0.000006773 0.000003787 0.000002517 0.000003079 0.000002300 0.000001729 0.000005502 0.000005736 0.000004468 0.000007858 0.000001893 -0.000001205 0.000002210 0.000011782 -0.000003773 -0.000009441 0.000008764 -0.000000340 -0.000005667 -0.000009065 0.000005777 0.000004047 -0.000013101 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF119 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF119 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 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/propiconazole_RR/octanol/CONF119/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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7654 1.7618 1.4183 1.4501 1.4215 1.4377 1.3605 1.4516 1.3464 1.3207 1.325 1.363 1.5438 1.5342 1.5197 1.5155 1.0965 1.096 1.0893 1.5318 1.0962 1.0972 1.0903 1.0868 1.4015 1.3978 1.5294 1.0965 1.0948 1.3929 1.3907 1.0817 1.0956 1.0954 1.0943 1.3889 1.0815 1.3883 1.0824 1.0781 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.1051 107.7372 121.6312 109.5078 128.6035 102.7896 102.9209 106.7007 112.0261 109.5547 106.4491 111.3353 110.6866 101.4844 109.6167 108.4005 115.9156 110.2145 110.6435 102.5336 110.2964 107.9658 111.5809 113.8612 110.2676 113.2952 108.5878 107.7005 110.0971 109.771 107.1795 111.3573 108.8812 107.9672 108.4531 110.9456 109.1959 123.841 118.9214 117.2358 112.4599 109.1112 109.0852 109.7784 109.7378 106.4862 122.1794 115.9898 121.8307 122.2554 118.5471 119.1966 111.2084 111.0888 111.3078 107.6489 107.7353 107.6756 118.7333 120.4461 120.8206 118.5268 120.6026 120.8705 110.188 122.7368 127.0752 118.9312 119.6555 121.4131 114.5915 121.8777 123.5293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -7.0433 109.0791 -127.6849 25.7392 148.8231 -90.3125 -16.3273 -136.1183 103.1676 31.7578 -87.1863 152.2703 -175.0676 -0.4253 92.1578 -148.3087 -29.8698 -81.3757 38.1579 156.5967 0.5014 -179.5011 174.6625 -5.3399 0.2228 -179.3445 -0.338 179.6645 0.0649 179.6241 -53.8413 -173.6288 66.4458 62.4332 -57.3543 -177.2797 -176.4367 63.7758 -56.1496 -51.7907 128.7193 -169.5745 10.9355 72.2328 -107.2571 -34.3219 83.7167 -150.6713 -152.9818 -34.9433 90.6688 80.3902 -161.5713 -35.9592 64.3712 -58.2783 -174.0278 178.4622 55.8127 -59.9368 -55.1256 -177.7751 66.4754 179.7184 57.6618 -58.2949 -58.4725 179.4708 63.5141 59.2855 -62.7712 -178.7279 -0.3901 179.7217 179.1079 -0.7804 -179.7408 -0.0965 0.7356 -179.6201 -59.9052 59.9758 179.9572 61.7725 -178.3464 -58.3651 178.479 -61.6399 58.3414 -179.58 0.4971 0.3148 -179.6082 -0.2233 179.6656 -179.8654 0.0235 -179.9022 0.2341 0.0205 -179.8433 179.8577 -0.2795 -0.0309 179.8319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00235 0.00281 0.00330 0.00341 0.00406 0.00474 0.00483 0.00775 0.00816 0.01220 0.01707 0.01789 0.02084 0.02330 0.02431 0.02524 0.02733 0.02995 0.03315 0.03541 0.03637 0.03713 0.03810 0.03834 0.03905 0.04197 0.04371 0.04524 0.04557 0.04710 0.05105 0.05318 0.05751 0.05979 0.06962 0.07214 0.07289 0.07391 0.08310 0.08906 0.09268 0.09742 0.10042 0.10378 0.10805 0.11272 0.11573 0.11690 0.11871 0.12047 0.12174 0.12319 0.13517 0.13719 0.15020 0.15411 0.15695 0.15792 0.17558 0.18151 0.18364 0.19411 0.20179 0.20559 0.21187 0.21654 0.21892 0.23235 0.23553 0.24094 0.25040 0.25324 0.25508 0.25813 0.27935 0.28370 0.29216 0.29390 0.30290 0.30566 0.32183 0.32262 0.32567 0.32733 0.32864 0.32959 0.33262 0.33340 0.33573 0.34031 0.34209 0.34353 0.34738 0.35152 0.35882 0.36147 0.36242 0.36498 0.36896 0.37288 0.37613 0.38114 0.40430 0.42800 0.44403 0.45101 0.46422 0.49777 0.49857 0.50994 0.55740 Angle between quadratic step and forces= 73.43 degrees. 1 2 0.00025418 0.00000002 0.00000001 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33605 3.32937 2.68022 2.74026 2.68621 2.71688 2.57094 2.74308 2.54434 2.49576 2.50384 2.57560 2.91736 2.89931 2.87181 2.86384 2.07208 2.07110 2.05856 2.89459 2.07151 2.07332 2.06040 2.05377 2.64853 2.64142 2.89011 2.07215 2.06891 2.63217 2.62796 2.04417 2.07031 2.07000 2.06795 2.62461 2.04381 2.62345 2.04535 2.03736 2.03989 1.90424 1.88037 2.12286 1.91127 2.24455 1.79402 1.79631 1.86228 1.95522 1.91209 1.85789 1.94317 1.93185 1.77124 1.91317 1.89194 2.02311 1.92361 1.93109 1.78955 1.92503 1.88436 1.94745 1.98725 1.92453 1.97737 1.89521 1.87973 1.92156 1.91586 1.87064 1.94355 1.90033 1.88438 1.89286 1.93637 1.90583 2.16143 2.07557 2.04615 1.96280 1.90435 1.90390 1.91600 1.91529 1.85853 2.13243 2.02440 2.12635 2.13376 2.06904 2.08037 1.94095 1.93887 1.94269 1.87883 1.88034 1.87929 2.07229 2.10218 2.10872 2.06868 2.10491 2.10959 1.92314 2.14216 2.21788 2.07574 2.08838 2.11906 2.00000 2.12717 2.15599 -0.12293 1.90379 -2.22852 0.44923 2.59745 -1.57625 -0.28497 -2.37571 1.80062 0.55428 -1.52169 2.65762 -3.05551 -0.00742 1.60846 -2.58847 -0.52133 -1.42027 0.66598 2.73313 0.00875 -3.13288 3.04844 -0.09320 0.00389 -3.13015 -0.00590 3.13574 0.00113 3.13503 -0.93971 -3.03039 1.15970 1.08967 -1.00102 -3.09411 -3.07940 1.11310 -0.98000 -0.90392 2.24658 -2.95963 0.19086 1.26070 -1.87199 -0.59903 1.46113 -2.62971 -2.67004 -0.60988 1.58247 1.40307 -2.81995 -0.62761 1.12349 -1.01715 -3.03736 3.11475 0.97411 -1.04610 -0.96212 -3.10276 1.16021 3.13668 1.00639 -1.01744 -1.02054 3.13236 1.10853 1.03473 -1.09556 -3.11939 -0.00681 3.13674 3.12602 -0.01362 -3.13707 -0.00168 0.01284 -3.13496 -1.04554 1.04678 3.14085 1.07813 -3.11273 -1.01866 3.11505 -1.07582 1.01825 -3.13426 0.00868 0.00549 -3.13475 -0.00390 3.13576 -3.13924 0.00041 -3.13988 0.00409 0.00036 -3.13886 3.13911 -0.00488 -0.00054 3.13866 -0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00004 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00005 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00022 0.00020 0.00024 -0.00013 -0.00014 -0.00012 -0.00021 -0.00024 -0.00024 0.00013 0.00013 0.00008 -0.00011 0.00004 0.00003 -0.00004 0.00000 -0.00015 -0.00022 -0.00018 -0.00000 -0.00001 0.00016 0.00015 -0.00006 0.00000 -0.00003 -0.00002 0.00006 -0.00001 0.00003 0.00011 0.00006 0.00002 0.00010 0.00005 0.00001 0.00009 0.00004 0.00003 -0.00001 0.00006 0.00001 0.00008 0.00004 0.00001 0.00000 0.00004 0.00000 -0.00000 0.00004 0.00001 0.00001 0.00004 -0.00021 -0.00021 -0.00025 -0.00021 -0.00020 -0.00024 -0.00023 -0.00023 -0.00027 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00008 -0.00008 -0.00008 0.00003 -0.00001 0.00007 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00006 -0.00004 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00004 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00005 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00022 0.00020 0.00024 -0.00013 -0.00014 -0.00012 -0.00021 -0.00024 -0.00024 0.00013 0.00013 0.00008 -0.00011 0.00004 0.00003 -0.00004 0.00000 -0.00015 -0.00022 -0.00018 -0.00000 -0.00001 0.00016 0.00015 -0.00006 0.00000 -0.00003 -0.00002 0.00006 -0.00001 0.00003 0.00011 0.00006 0.00002 0.00010 0.00005 0.00001 0.00009 0.00004 0.00003 -0.00001 0.00006 0.00001 0.00008 0.00004 0.00001 0.00000 0.00004 0.00000 -0.00000 0.00004 0.00001 0.00001 0.00004 -0.00021 -0.00021 -0.00025 -0.00021 -0.00020 -0.00024 -0.00023 -0.00023 -0.00027 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00008 -0.00008 -0.00008 0.00003 -0.00001 0.00007 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00006 -0.00004 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 3.33602 3.32934 2.68023 2.74026 2.68620 2.71688 2.57091 2.74307 2.54435 2.49579 2.50383 2.57560 2.91732 2.89932 2.87182 2.86384 2.07208 2.07109 2.05855 2.89460 2.07150 2.07331 2.06039 2.05376 2.64852 2.64140 2.89011 2.07215 2.06890 2.63216 2.62795 2.04417 2.07031 2.06999 2.06795 2.62460 2.04381 2.62344 2.04535 2.03736 2.03988 1.90426 1.88035 2.12290 1.91129 2.24452 1.79400 1.79630 1.86227 1.95526 1.91207 1.85787 1.94316 1.93186 1.77125 1.91317 1.89195 2.02310 1.92358 1.93111 1.78953 1.92504 1.88435 1.94745 1.98723 1.92457 1.97735 1.89524 1.87972 1.92156 1.91585 1.87066 1.94356 1.90029 1.88440 1.89283 1.93638 1.90588 2.16141 2.07558 2.04617 1.96279 1.90435 1.90389 1.91600 1.91529 1.85855 2.13244 2.02441 2.12633 2.13375 2.06903 2.08039 1.94095 1.93886 1.94268 1.87884 1.88035 1.87930 2.07229 2.10218 2.10871 2.06868 2.10493 2.10958 1.92314 2.14214 2.21790 2.07574 2.08838 2.11906 2.00001 2.12716 2.15599 -0.12271 1.90399 -2.22828 0.44910 2.59732 -1.57637 -0.28518 -2.37595 1.80038 0.55440 -1.52156 2.65770 -3.05562 -0.00738 1.60849 -2.58851 -0.52132 -1.42042 0.66576 2.73295 0.00875 -3.13290 3.04860 -0.09305 0.00383 -3.13015 -0.00593 3.13572 0.00119 3.13503 -0.93968 -3.03029 1.15975 1.08969 -1.00092 -3.09406 -3.07939 1.11318 -0.97996 -0.90389 2.24657 -2.95958 0.19087 1.26078 -1.87195 -0.59902 1.46113 -2.62967 -2.67003 -0.60988 1.58250 1.40308 -2.81995 -0.62757 1.12328 -1.01736 -3.03761 3.11455 0.97391 -1.04634 -0.96236 -3.10299 1.15995 3.13657 1.00628 -1.01755 -1.02064 3.13226 1.10843 1.03465 -1.09564 -3.11947 -0.00678 3.13672 3.12609 -0.01359 -3.13705 -0.00166 0.01282 -3.13498 -1.04558 1.04674 3.14080 1.07809 -3.11278 -1.01871 3.11501 -1.07585 1.01821 -3.13432 0.00864 0.00547 -3.13476 -0.00390 3.13578 -3.13925 0.00043 -3.13988 0.00408 0.00034 -3.13888 3.13912 -0.00487 -0.00055 3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001072 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.922510e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7654 1.7618 1.4183 1.4501 1.4215 1.4377 1.3605 1.4516 1.3464 1.3207 1.325 1.363 1.5438 1.5342 1.5197 1.5155 1.0965 1.096 1.0893 1.5318 1.0962 1.0972 1.0903 1.0868 1.4015 1.3978 1.5294 1.0965 1.0948 1.3929 1.3907 1.0817 1.0956 1.0954 1.0943 1.3889 1.0815 1.3883 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.1051 107.7372 121.6312 109.5078 128.6035 102.7896 102.9209 106.7007 112.0261 109.5547 106.4491 111.3353 110.6866 101.4844 109.6167 108.4005 115.9156 110.2145 110.6435 102.5336 110.2964 107.9658 111.5809 113.8612 110.2676 113.2952 108.5878 107.7005 110.0971 109.771 107.1795 111.3573 108.8812 107.9672 108.4531 110.9456 109.1959 123.841 118.9214 117.2358 112.4599 109.1112 109.0852 109.7784 109.7378 106.4862 122.1794 115.9898 121.8307 122.2554 118.5471 119.1966 111.2084 111.0888 111.3078 107.6489 107.7353 107.6756 118.7333 120.4461 120.8206 118.5268 120.6026 120.8705 110.188 122.7368 127.0752 118.9312 119.6555 121.4131 114.5915 121.8777 123.5293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -7.0433 109.0791 -127.6849 25.7392 148.8231 -90.3125 -16.3273 -136.1183 103.1676 31.7578 -87.1863 152.2703 -175.0676 -0.4253 92.1578 -148.3087 -29.8698 -81.3757 38.1579 156.5967 0.5014 -179.5011 174.6625 -5.3399 0.2228 -179.3445 -0.338 179.6645 0.0649 179.6241 -53.8413 -173.6288 66.4458 62.4332 -57.3543 -177.2797 -176.4367 63.7758 -56.1496 -51.7907 128.7193 -169.5745 10.9355 72.2328 -107.2571 -34.3219 83.7167 -150.6713 -152.9818 -34.9433 90.6688 80.3902 -161.5713 -35.9592 64.3712 -58.2783 -174.0278 178.4622 55.8127 -59.9368 -55.1256 -177.7751 66.4754 179.7184 57.6618 -58.2949 -58.4725 179.4708 63.5141 59.2855 -62.7712 -178.7279 -0.3901 179.7217 179.1079 -0.7804 -179.7408 -0.0965 0.7356 -179.6201 -59.9052 59.9758 179.9572 61.7725 -178.3464 -58.3651 178.479 -61.6399 58.3414 -179.58 0.4971 0.3148 -179.6082 -0.2233 179.6656 -179.8654 0.0235 -179.9022 0.2341 0.0205 -179.8433 179.8577 -0.2795 -0.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2148.4311506134 39 39 39 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 -0.0466133275 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.387354 0.000000 3.036726 6.725437 0.000000 4.601517 6.705168 2.278368 0.000000 4.450532 8.234876 2.870790 2.847059 0.000000 4.501798 8.997536 3.153916 3.895780 1.360485 0.000000 6.490863 10.303071 4.430290 4.141422 2.190811 2.258330 0.000000 3.203697 6.094903 1.418312 1.421480 2.474392 3.312502 4.329937 0.000000 4.458168 7.740787 1.450085 2.307548 3.299758 3.556199 4.170607 2.336806 0.000000 5.120527 7.327622 2.299944 1.437709 3.661229 4.383484 4.514045 2.309291 1.519697 0.000000 4.958235 8.174264 2.423840 3.668286 4.699541 4.688669 5.407271 3.602634 1.515481 2.572793 0.000000 3.451583 6.810774 2.457082 2.376284 1.451575 2.455484 3.603182 1.543801 3.364199 3.502089 4.737102 0.000000 2.777811 4.561692 2.412922 2.441609 3.820511 4.628596 5.809426 1.534247 3.490091 3.264086 4.416731 2.531929 0.000000 4.918464 8.888358 2.997447 4.797894 5.058947 4.630028 5.691757 4.391178 2.545384 3.930764 1.531752 5.240776 5.210718 0.000000 1.765364 4.013561 2.999641 3.762956 4.565495 5.096193 6.673371 2.590984 4.310443 4.434808 4.970202 3.255024 1.401540 5.443846 0.000000 4.047159 4.016073 3.540848 2.740008 4.751671 5.755662 6.582548 2.526248 4.285238 3.566531 5.176842 3.496337 1.397777 6.213263 2.389815 0.000000 5.960821 9.613217 4.391010 6.134521 6.588303 6.117283 7.130328 5.773790 3.904214 5.117201 2.544645 6.722871 6.403920 1.529381 6.506134 7.316272 0.000000 2.685465 2.720390 4.319597 4.872413 5.893561 6.462658 8.018414 3.870909 5.549629 5.520895 6.064445 4.521403 2.442059 6.562527 1.392886 2.776545 7.457314 0.000000 4.545623 2.729780 4.716836 4.123026 6.040066 7.000467 7.940747 3.827615 5.529768 4.841560 6.237397 4.700138 2.441827 7.222010 2.782308 1.390655 8.183168 2.422026 0.000000 5.738367 9.118783 3.749497 3.066283 1.346407 2.210681 1.324973 3.296232 3.706194 3.764759 5.136790 2.521647 4.701381 5.660779 5.662495 5.373559 7.161235 6.954627 6.717234 0.000000 3.987327 1.761826 5.009679 4.994817 6.505446 7.282999 8.558197 4.333147 6.046831 5.668540 6.606561 5.099778 2.799894 7.355152 2.393562 2.388559 8.228029 1.388884 1.388270 7.390528 0.000000 5.791180 10.172273 4.064099 4.483813 2.095398 1.320702 1.362950 4.262183 4.030866 4.789383 5.105033 3.490863 5.702002 5.046152 6.315814 6.711346 6.474104 7.693040 8.024142 2.102569 8.434535 0.000000 4.975150 8.646040 2.075778 2.726340 2.851736 2.911829 3.250576 2.829015 1.096499 2.159481 2.161176 3.389362 4.219109 2.769563 5.040296 5.070477 4.198945 6.358865 6.382667 3.060237 6.916489 3.107206 0.000000 5.257019 6.781155 2.762589 2.088378 4.614702 5.332617 5.606944 2.796386 2.176208 1.095979 2.702254 4.209977 3.256575 4.176083 4.356696 3.298901 5.137303 5.240011 4.388302 4.814769 5.232914 5.834498 3.063494 0.000000 6.147574 8.251952 3.246336 2.054223 4.010691 4.747234 4.344668 3.203175 2.198977 1.089343 3.124215 4.140337 4.247311 4.473715 5.478660 4.403431 5.598005 6.556364 5.675844 3.737817 6.619200 4.867124 2.421531 1.793037 0.000000 4.769621 7.414122 2.642634 3.831552 5.291956 5.414651 6.272600 3.696985 2.134808 2.783543 1.096195 5.037385 4.129671 2.168369 4.578365 4.758563 2.783752 5.492538 5.646349 5.829971 5.952143 5.990974 3.054865 2.485143 3.505277 0.000000 6.038677 8.977022 3.354766 4.117751 5.290471 5.313303 5.626581 4.375027 2.124026 2.801032 1.097152 5.487753 5.258647 2.164935 5.948504 5.850490 2.785480 7.013444 6.929450 5.476413 7.432313 5.493466 2.507437 2.904992 2.985078 1.765179 0.000000 4.154848 6.682438 3.370701 2.580250 2.078505 3.283245 3.973285 2.153529 4.160958 3.938395 5.589027 1.090315 2.779779 6.239899 3.625959 3.363211 7.711815 4.699067 4.496357 2.730851 5.043552 4.146227 4.207932 4.586921 4.459943 5.822198 6.263443 0.000000 2.761184 6.661837 2.786521 3.332352 2.064340 2.566190 4.224262 2.182669 3.961724 4.350965 5.161873 1.086807 2.754909 5.410156 2.982208 3.905415 6.846425 4.213010 4.918533 3.327604 5.024185 3.801538 4.014573 4.965787 5.089738 5.407684 6.036371 1.774589 0.000000 5.431261 9.705998 3.365187 5.015305 4.801621 4.187212 5.066154 4.688793 2.769227 4.209185 2.156032 5.282231 5.743531 1.096534 6.065794 6.789720 2.162486 7.285921 7.906429 5.271909 8.104438 4.365616 2.541330 4.686740 4.567828 3.067184 2.505336 6.292984 5.483165 0.000000 3.973675 8.289426 2.652586 4.780917 4.794262 4.303240 5.763645 4.061256 2.773016 4.196161 2.154426 4.807247 4.733612 1.094818 4.733088 5.878344 2.160688 5.841974 6.815237 5.628961 6.779004 4.964072 3.073810 4.440803 4.920849 2.513317 3.063315 5.849472 4.776954 1.755671 0.000000 4.912561 4.867685 3.786436 2.316074 4.693643 5.826973 6.273321 2.685556 4.207642 3.159566 5.205648 3.634019 2.137531 6.407516 3.370133 1.081727 7.543659 3.858271 2.138149 5.046748 3.368415 6.612654 4.915419 2.933354 3.792137 4.888357 5.708490 3.361071 4.296936 6.897259 6.237819 0.000000 6.907863 10.334358 5.004173 6.463015 7.063492 6.642113 7.339613 6.327871 4.223238 5.286238 2.810991 7.312869 7.050798 2.179804 7.312341 7.850662 1.095562 8.276364 8.762014 7.454158 8.938006 6.819119 4.431111 5.295480 5.574436 3.143105 2.604801 8.258307 7.563644 2.527069 3.078711 7.946679 0.000000 5.820898 9.006043 4.550224 6.280005 7.055695 6.713385 7.838219 5.872613 4.224432 5.274952 2.809657 6.972403 6.247783 2.178182 6.241112 7.070114 1.095396 7.027399 7.783145 7.710109 7.746057 7.216845 4.757104 5.077341 5.868597 2.601959 3.149531 7.920539 7.061858 3.079380 2.522883 7.376249 1.768569 0.000000 6.261474 10.252291 5.049606 6.959286 7.056517 6.396814 7.547969 6.464935 4.717909 6.043121 3.498687 7.257991 7.101780 2.180102 7.058220 8.119892 1.094314 8.004855 8.967236 7.694177 8.896494 6.735720 4.876262 6.139443 6.533569 3.789649 3.789609 8.296693 7.254436 2.506341 2.504723 8.417167 1.768670 1.767862 0.000000 2.792328 2.861769 5.019568 5.850007 6.604078 7.019165 8.751976 4.742575 6.308160 6.446386 6.694344 5.272286 3.419182 6.996293 2.153273 3.858079 7.782412 1.081538 3.402636 7.752597 2.153592 8.296001 7.093376 6.170666 7.505529 6.103669 7.691881 5.516572 4.782612 7.742267 6.173065 4.939806 8.678370 7.300559 8.215408 0.000000 5.627795 2.879000 5.618445 4.717865 6.834761 7.881350 8.625060 4.679819 6.277058 5.390891 6.970659 5.542675 3.419212 8.067306 3.864656 2.153585 8.984126 3.403828 1.082354 7.371461 2.154240 8.834843 7.131052 4.850134 6.100475 6.347967 7.555505 5.208020 5.857210 8.756220 7.744022 2.469367 9.486794 8.553642 9.822487 4.298626 0.000000 6.231074 8.971978 4.199308 2.882710 2.131937 3.236521 2.154129 3.467152 4.084511 3.721537 5.559792 2.845797 4.732459 6.313182 5.855260 5.128035 7.787461 7.050356 6.449784 1.078125 7.286128 3.160226 3.606229 4.703447 3.554151 6.150771 5.815058 2.682416 3.801031 6.020448 6.337603 4.621898 8.021086 8.261212 8.420509 7.935659 6.970022 0.000000 6.402129 11.056301 4.797714 5.463984 3.136439 2.101257 2.155968 5.195518 4.689345 5.613819 5.538620 4.478546 6.616353 5.221171 7.123889 7.688235 6.527123 8.504123 8.987235 3.144643 9.328491 1.079461 3.707570 6.638471 5.657455 6.494488 5.870350 5.183967 4.655943 4.383604 5.175362 7.626236 6.838909 7.372323 6.636851 9.032858 9.827710 4.173980 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549817 0.1464677 0.1295553 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= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27268484677 -1817.27268485 1 1.811343577887e+03 -8.573025121621e+03 2.796029674112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.57D+02 5.57D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.21D+01 7.20D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.12D-01 5.40D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.83D-03 3.07D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.54D-06 2.61D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.61D-08 1.24D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.60D-11 3.95D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.26D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 9.78D-15 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.048 -4.705 236.318 10.076 30.784 289.963 390.988 -6.328 258.863 9.479 43.469 340.633 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129974.900S Thu Sep 9 13:18:49 2021 -7.11520373e-01 1.33417200e-01 -1.63231715e+00 3.66047628e+02 -4.70458493e+00 2.36318346e+02 1.00763998e+01 3.07844564e+01 2.89963052e+02 -11.2079 -8.7392 -0.0022 -0.0015 -0.0008 11.7994 23.0598 31.3099 41.8474 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9809 31.2421 41.7984 47.3793 61.7723 67.2046 83.2242 104.2108 104.9166 151.6183 158.0350 169.4566 195.9064 202.2451 246.2036 254.3237 260.4701 296.4186 331.1345 338.1974 373.4921 378.7664 402.0912 409.9866 458.9361 489.4035 502.5757 528.5615 573.8175 628.5726 656.7522 673.9733 678.3742 690.5663 716.9322 745.3694 757.0272 794.8785 815.1579 842.7791 857.1327 874.6076 885.7123 898.8275 900.3584 904.5883 916.3026 948.3624 979.4507 988.2918 1012.2227 1016.9384 1025.1712 1038.5491 1055.3801 1068.1032 1079.7255 1107.6382 1117.7817 1140.9051 1143.8837 1152.7814 1166.7000 1179.5902 1207.4348 1225.1665 1231.9286 1245.5287 1270.9419 1286.5542 1289.5128 1295.0080 1307.7147 1332.1476 1333.1584 1350.9733 1375.6032 1387.2214 1391.3345 1395.5712 1407.1788 1408.7681 1432.9669 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-0.0028284 0.0985543 -0.0721365 0.0833625 -0.0691597 0.166173 -0.0159077 0.0196819 -0.0190521 0.119744 0.045149 0.0149069 0.0484016 0.0426271 -0.0560366 0.0578302 -0.0665408 0.1002145 -0.021403 0.1156745 -0.1275371 0.1126258 -0.0312557 0.0231341 -0.0255879 0.0014591 -0.0866292 -0.1889538 -0.0654949 -0.0258759 -0.0786305 0.069178 -0.0289914 0.0034094 0.0953825 0.0061042 0.0863459 -0.0422956 0.1379015 -0.0370779 -0.1733439 0.1780236 0.0033961 0.0227179 0.0084261 0.085517 0.034572 0.0217962 0.0434027 0.076173 0.1673346 0.0276558 0.0490221 0.0324535 0.0829846 -0.0560277 0.0467586 -0.0498844 0.0319386 0.1750007 0.0334951 0.0414315 0.0267676 0.125077 -0.0060413 0.0490688 -0.0271448 0.1027363 0.1510755 0.043596 0.062924 0.0355632 0.0812962 -0.0363987 0.0635899 -0.0243462 0.0698392 235.8336836|-26.8285094|355.6719106|-28.6186403|13.5302464|300.8234318 -0.000000207 0.000003454 -0.000002450 -0.000005115 0.000003483 0.000015303 -0.000001039 -0.000002800 -0.000001734 0.000001639 -0.000003978 -0.000000216 -0.000006592 -0.000001368 0.000003062 0.000011273 -0.000010066 -0.000003068 0.000011367 0.000002958 -0.000013121 0.000006297 0.000003529 0.000010328 -0.000002516 0.000003685 0.000003077 -0.000005782 -0.000007682 -0.000008313 -0.000000657 -0.000004562 -0.000006589 0.000004968 -0.000004024 -0.000004112 0.000001624 -0.000009930 -0.000001941 0.000002475 0.000004204 0.000005362 0.000000089 0.000000670 0.000008973 -0.000004397 -0.000007702 0.000006132 -0.000000828 0.000005294 0.000001594 -0.000000123 0.000006700 0.000003261 -0.000005928 -0.000002613 0.000009604 -0.000000647 0.000007561 -0.000014261 -0.000003221 -0.000004251 0.000010846 -0.000003119 0.000009818 -0.000019891 -0.000000313 -0.000001090 -0.000008919 -0.000001541 -0.000005707 0.000003727 -0.000000748 -0.000005331 0.000000351 -0.000000726 0.000000451 0.000004022 0.000000635 -0.000000599 0.000001918 -0.000004097 0.000003508 -0.000007499 -0.000001207 0.000005128 -0.000004376 0.000002116 0.000004412 -0.000003190 0.000001061 0.000006022 -0.000000010 -0.000003903 -0.000006772 0.000003789 0.000002517 0.000003079 0.000002300 0.000001729 0.000005501 0.000005736 0.000004468 0.000007859 0.000001894 -0.000001206 0.000002211 0.000011787 -0.000003776 -0.000009436 0.000008773 -0.000000347 -0.000005663 -0.000009049 0.000005777 0.000004047 -0.000013100 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF119 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 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 624 A 602 A 602 962 624 89 89 2148.4311506134 39 39 39 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 -0.0466133275 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.387354 0.000000 3.036726 6.725437 0.000000 4.601517 6.705168 2.278368 0.000000 4.450532 8.234876 2.870790 2.847059 0.000000 4.501798 8.997536 3.153916 3.895780 1.360485 0.000000 6.490863 10.303071 4.430290 4.141422 2.190811 2.258330 0.000000 3.203697 6.094903 1.418312 1.421480 2.474392 3.312502 4.329937 0.000000 4.458168 7.740787 1.450085 2.307548 3.299758 3.556199 4.170607 2.336806 0.000000 5.120527 7.327622 2.299944 1.437709 3.661229 4.383484 4.514045 2.309291 1.519697 0.000000 4.958235 8.174264 2.423840 3.668286 4.699541 4.688669 5.407271 3.602634 1.515481 2.572793 0.000000 3.451583 6.810774 2.457082 2.376284 1.451575 2.455484 3.603182 1.543801 3.364199 3.502089 4.737102 0.000000 2.777811 4.561692 2.412922 2.441609 3.820511 4.628596 5.809426 1.534247 3.490091 3.264086 4.416731 2.531929 0.000000 4.918464 8.888358 2.997447 4.797894 5.058947 4.630028 5.691757 4.391178 2.545384 3.930764 1.531752 5.240776 5.210718 0.000000 1.765364 4.013561 2.999641 3.762956 4.565495 5.096193 6.673371 2.590984 4.310443 4.434808 4.970202 3.255024 1.401540 5.443846 0.000000 4.047159 4.016073 3.540848 2.740008 4.751671 5.755662 6.582548 2.526248 4.285238 3.566531 5.176842 3.496337 1.397777 6.213263 2.389815 0.000000 5.960821 9.613217 4.391010 6.134521 6.588303 6.117283 7.130328 5.773790 3.904214 5.117201 2.544645 6.722871 6.403920 1.529381 6.506134 7.316272 0.000000 2.685465 2.720390 4.319597 4.872413 5.893561 6.462658 8.018414 3.870909 5.549629 5.520895 6.064445 4.521403 2.442059 6.562527 1.392886 2.776545 7.457314 0.000000 4.545623 2.729780 4.716836 4.123026 6.040066 7.000467 7.940747 3.827615 5.529768 4.841560 6.237397 4.700138 2.441827 7.222010 2.782308 1.390655 8.183168 2.422026 0.000000 5.738367 9.118783 3.749497 3.066283 1.346407 2.210681 1.324973 3.296232 3.706194 3.764759 5.136790 2.521647 4.701381 5.660779 5.662495 5.373559 7.161235 6.954627 6.717234 0.000000 3.987327 1.761826 5.009679 4.994817 6.505446 7.282999 8.558197 4.333147 6.046831 5.668540 6.606561 5.099778 2.799894 7.355152 2.393562 2.388559 8.228029 1.388884 1.388270 7.390528 0.000000 5.791180 10.172273 4.064099 4.483813 2.095398 1.320702 1.362950 4.262183 4.030866 4.789383 5.105033 3.490863 5.702002 5.046152 6.315814 6.711346 6.474104 7.693040 8.024142 2.102569 8.434535 0.000000 4.975150 8.646040 2.075778 2.726340 2.851736 2.911829 3.250576 2.829015 1.096499 2.159481 2.161176 3.389362 4.219109 2.769563 5.040296 5.070477 4.198945 6.358865 6.382667 3.060237 6.916489 3.107206 0.000000 5.257019 6.781155 2.762589 2.088378 4.614702 5.332617 5.606944 2.796386 2.176208 1.095979 2.702254 4.209977 3.256575 4.176083 4.356696 3.298901 5.137303 5.240011 4.388302 4.814769 5.232914 5.834498 3.063494 0.000000 6.147574 8.251952 3.246336 2.054223 4.010691 4.747234 4.344668 3.203175 2.198977 1.089343 3.124215 4.140337 4.247311 4.473715 5.478660 4.403431 5.598005 6.556364 5.675844 3.737817 6.619200 4.867124 2.421531 1.793037 0.000000 4.769621 7.414122 2.642634 3.831552 5.291956 5.414651 6.272600 3.696985 2.134808 2.783543 1.096195 5.037385 4.129671 2.168369 4.578365 4.758563 2.783752 5.492538 5.646349 5.829971 5.952143 5.990974 3.054865 2.485143 3.505277 0.000000 6.038677 8.977022 3.354766 4.117751 5.290471 5.313303 5.626581 4.375027 2.124026 2.801032 1.097152 5.487753 5.258647 2.164935 5.948504 5.850490 2.785480 7.013444 6.929450 5.476413 7.432313 5.493466 2.507437 2.904992 2.985078 1.765179 0.000000 4.154848 6.682438 3.370701 2.580250 2.078505 3.283245 3.973285 2.153529 4.160958 3.938395 5.589027 1.090315 2.779779 6.239899 3.625959 3.363211 7.711815 4.699067 4.496357 2.730851 5.043552 4.146227 4.207932 4.586921 4.459943 5.822198 6.263443 0.000000 2.761184 6.661837 2.786521 3.332352 2.064340 2.566190 4.224262 2.182669 3.961724 4.350965 5.161873 1.086807 2.754909 5.410156 2.982208 3.905415 6.846425 4.213010 4.918533 3.327604 5.024185 3.801538 4.014573 4.965787 5.089738 5.407684 6.036371 1.774589 0.000000 5.431261 9.705998 3.365187 5.015305 4.801621 4.187212 5.066154 4.688793 2.769227 4.209185 2.156032 5.282231 5.743531 1.096534 6.065794 6.789720 2.162486 7.285921 7.906429 5.271909 8.104438 4.365616 2.541330 4.686740 4.567828 3.067184 2.505336 6.292984 5.483165 0.000000 3.973675 8.289426 2.652586 4.780917 4.794262 4.303240 5.763645 4.061256 2.773016 4.196161 2.154426 4.807247 4.733612 1.094818 4.733088 5.878344 2.160688 5.841974 6.815237 5.628961 6.779004 4.964072 3.073810 4.440803 4.920849 2.513317 3.063315 5.849472 4.776954 1.755671 0.000000 4.912561 4.867685 3.786436 2.316074 4.693643 5.826973 6.273321 2.685556 4.207642 3.159566 5.205648 3.634019 2.137531 6.407516 3.370133 1.081727 7.543659 3.858271 2.138149 5.046748 3.368415 6.612654 4.915419 2.933354 3.792137 4.888357 5.708490 3.361071 4.296936 6.897259 6.237819 0.000000 6.907863 10.334358 5.004173 6.463015 7.063492 6.642113 7.339613 6.327871 4.223238 5.286238 2.810991 7.312869 7.050798 2.179804 7.312341 7.850662 1.095562 8.276364 8.762014 7.454158 8.938006 6.819119 4.431111 5.295480 5.574436 3.143105 2.604801 8.258307 7.563644 2.527069 3.078711 7.946679 0.000000 5.820898 9.006043 4.550224 6.280005 7.055695 6.713385 7.838219 5.872613 4.224432 5.274952 2.809657 6.972403 6.247783 2.178182 6.241112 7.070114 1.095396 7.027399 7.783145 7.710109 7.746057 7.216845 4.757104 5.077341 5.868597 2.601959 3.149531 7.920539 7.061858 3.079380 2.522883 7.376249 1.768569 0.000000 6.261474 10.252291 5.049606 6.959286 7.056517 6.396814 7.547969 6.464935 4.717909 6.043121 3.498687 7.257991 7.101780 2.180102 7.058220 8.119892 1.094314 8.004855 8.967236 7.694177 8.896494 6.735720 4.876262 6.139443 6.533569 3.789649 3.789609 8.296693 7.254436 2.506341 2.504723 8.417167 1.768670 1.767862 0.000000 2.792328 2.861769 5.019568 5.850007 6.604078 7.019165 8.751976 4.742575 6.308160 6.446386 6.694344 5.272286 3.419182 6.996293 2.153273 3.858079 7.782412 1.081538 3.402636 7.752597 2.153592 8.296001 7.093376 6.170666 7.505529 6.103669 7.691881 5.516572 4.782612 7.742267 6.173065 4.939806 8.678370 7.300559 8.215408 0.000000 5.627795 2.879000 5.618445 4.717865 6.834761 7.881350 8.625060 4.679819 6.277058 5.390891 6.970659 5.542675 3.419212 8.067306 3.864656 2.153585 8.984126 3.403828 1.082354 7.371461 2.154240 8.834843 7.131052 4.850134 6.100475 6.347967 7.555505 5.208020 5.857210 8.756220 7.744022 2.469367 9.486794 8.553642 9.822487 4.298626 0.000000 6.231074 8.971978 4.199308 2.882710 2.131937 3.236521 2.154129 3.467152 4.084511 3.721537 5.559792 2.845797 4.732459 6.313182 5.855260 5.128035 7.787461 7.050356 6.449784 1.078125 7.286128 3.160226 3.606229 4.703447 3.554151 6.150771 5.815058 2.682416 3.801031 6.020448 6.337603 4.621898 8.021086 8.261212 8.420509 7.935659 6.970022 0.000000 6.402129 11.056301 4.797714 5.463984 3.136439 2.101257 2.155968 5.195518 4.689345 5.613819 5.538620 4.478546 6.616353 5.221171 7.123889 7.688235 6.527123 8.504123 8.987235 3.144643 9.328491 1.079461 3.707570 6.638471 5.657455 6.494488 5.870350 5.183967 4.655943 4.383604 5.175362 7.626236 6.838909 7.372323 6.636851 9.032858 9.827710 4.173980 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549817 0.1464677 0.1295553 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= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27268484675 -1817.27268485 1 1.811343575002e+03 -8.573025121145e+03 2.796029676522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT1302.100S Thu Sep 9 13:20:24 2021 GINC-DUBNIO PAULAPLA 09-Sep-2021 0 Wavefunction propiconazole_RR CONF119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2726848 RMSD=5.389e-09 Dipole=-0.1611043,-0.4863959,-1.7105489 Quadrupole=8.8330209,-15.1804459,6.347425,-4.4520906,-0.0336462,-3.3696928 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0911118831 -1.3860133616 2.1711242231 0 1.4692556755 -5.4110811494 -1.1338913337 0 -0.8391830463 0.756624216 0.2306705689 0 0.4041642557 1.1904441345 -1.6285894854 0 1.298371681 2.6234851966 0.6632502183 0 0.6548395751 3.0630505216 1.7784043716 0 1.0233657946 4.7745459678 0.3518607536 0 0.4317215026 0.5450988601 -0.3623449071 0 -1.6009906477 1.6742602768 -0.5941562393 0 -0.9710766318 1.4488446263 -1.9586619228 0 -3.0775136706 1.3508722801 -0.484691993 0 1.5655501963 1.2135923368 0.4444207837 0 0.6858416063 -0.9608561735 -0.5087587421 0 -3.6415202955 1.5638986204 0.9234202979 0 0.5573412032 -1.8798275616 0.5416192022 0 1.0791792103 -1.4622078005 -1.7528298592 0 -5.1333866374 1.2387326227 1.0106430315 0 0.7931979189 -3.2405590932 0.360196821 0 1.3226236809 -2.814910792 -1.964612765 0 1.5020171025 3.6571055809 -0.1751823694 0 1.1721305235 -3.6905962314 -0.8979264431 0 0.5158055594 4.3555755785 1.5453767158 0 -1.4024360411 2.6960093238 -0.2493152549 0 -1.4093671877 0.5823255215 -2.4668117079 0 -1.0022370632 2.3227949628 -2.608205765 0 -3.2319700244 0.312172122 -0.7991574173 0 -3.6125763237 1.9887593783 -1.1992196886 0 2.4944042333 1.1136008725 -0.1177355063 0 1.6828294837 0.739930749 1.4155230107 0 -3.4702124837 2.6040746924 1.2252039165 0 -3.0851188309 0.9397053989 1.6301217699 0 1.1910394763 -0.7705638398 -2.5769955522 0 -5.7169422861 1.8697670793 0.3312937896 0 -5.3255811067 0.1944962671 0.741341478 0 -5.5161986951 1.3964974086 2.0236030583 0 0.6812392504 -3.9309495996 1.1851515101 0 1.6209366728 -3.1748533054 -2.940799907 0 1.9897267987 3.5457868947 -1.1302222082 0 0.0423414709 5.0153602756 2.2565388989 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF119 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 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 624 A 602 A 602 962 624 89 89 2148.4311506134 39 39 39 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 -0.0466133275 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.387354 0.000000 3.036726 6.725437 0.000000 4.601517 6.705168 2.278368 0.000000 4.450532 8.234876 2.870790 2.847059 0.000000 4.501798 8.997536 3.153916 3.895780 1.360485 0.000000 6.490863 10.303071 4.430290 4.141422 2.190811 2.258330 0.000000 3.203697 6.094903 1.418312 1.421480 2.474392 3.312502 4.329937 0.000000 4.458168 7.740787 1.450085 2.307548 3.299758 3.556199 4.170607 2.336806 0.000000 5.120527 7.327622 2.299944 1.437709 3.661229 4.383484 4.514045 2.309291 1.519697 0.000000 4.958235 8.174264 2.423840 3.668286 4.699541 4.688669 5.407271 3.602634 1.515481 2.572793 0.000000 3.451583 6.810774 2.457082 2.376284 1.451575 2.455484 3.603182 1.543801 3.364199 3.502089 4.737102 0.000000 2.777811 4.561692 2.412922 2.441609 3.820511 4.628596 5.809426 1.534247 3.490091 3.264086 4.416731 2.531929 0.000000 4.918464 8.888358 2.997447 4.797894 5.058947 4.630028 5.691757 4.391178 2.545384 3.930764 1.531752 5.240776 5.210718 0.000000 1.765364 4.013561 2.999641 3.762956 4.565495 5.096193 6.673371 2.590984 4.310443 4.434808 4.970202 3.255024 1.401540 5.443846 0.000000 4.047159 4.016073 3.540848 2.740008 4.751671 5.755662 6.582548 2.526248 4.285238 3.566531 5.176842 3.496337 1.397777 6.213263 2.389815 0.000000 5.960821 9.613217 4.391010 6.134521 6.588303 6.117283 7.130328 5.773790 3.904214 5.117201 2.544645 6.722871 6.403920 1.529381 6.506134 7.316272 0.000000 2.685465 2.720390 4.319597 4.872413 5.893561 6.462658 8.018414 3.870909 5.549629 5.520895 6.064445 4.521403 2.442059 6.562527 1.392886 2.776545 7.457314 0.000000 4.545623 2.729780 4.716836 4.123026 6.040066 7.000467 7.940747 3.827615 5.529768 4.841560 6.237397 4.700138 2.441827 7.222010 2.782308 1.390655 8.183168 2.422026 0.000000 5.738367 9.118783 3.749497 3.066283 1.346407 2.210681 1.324973 3.296232 3.706194 3.764759 5.136790 2.521647 4.701381 5.660779 5.662495 5.373559 7.161235 6.954627 6.717234 0.000000 3.987327 1.761826 5.009679 4.994817 6.505446 7.282999 8.558197 4.333147 6.046831 5.668540 6.606561 5.099778 2.799894 7.355152 2.393562 2.388559 8.228029 1.388884 1.388270 7.390528 0.000000 5.791180 10.172273 4.064099 4.483813 2.095398 1.320702 1.362950 4.262183 4.030866 4.789383 5.105033 3.490863 5.702002 5.046152 6.315814 6.711346 6.474104 7.693040 8.024142 2.102569 8.434535 0.000000 4.975150 8.646040 2.075778 2.726340 2.851736 2.911829 3.250576 2.829015 1.096499 2.159481 2.161176 3.389362 4.219109 2.769563 5.040296 5.070477 4.198945 6.358865 6.382667 3.060237 6.916489 3.107206 0.000000 5.257019 6.781155 2.762589 2.088378 4.614702 5.332617 5.606944 2.796386 2.176208 1.095979 2.702254 4.209977 3.256575 4.176083 4.356696 3.298901 5.137303 5.240011 4.388302 4.814769 5.232914 5.834498 3.063494 0.000000 6.147574 8.251952 3.246336 2.054223 4.010691 4.747234 4.344668 3.203175 2.198977 1.089343 3.124215 4.140337 4.247311 4.473715 5.478660 4.403431 5.598005 6.556364 5.675844 3.737817 6.619200 4.867124 2.421531 1.793037 0.000000 4.769621 7.414122 2.642634 3.831552 5.291956 5.414651 6.272600 3.696985 2.134808 2.783543 1.096195 5.037385 4.129671 2.168369 4.578365 4.758563 2.783752 5.492538 5.646349 5.829971 5.952143 5.990974 3.054865 2.485143 3.505277 0.000000 6.038677 8.977022 3.354766 4.117751 5.290471 5.313303 5.626581 4.375027 2.124026 2.801032 1.097152 5.487753 5.258647 2.164935 5.948504 5.850490 2.785480 7.013444 6.929450 5.476413 7.432313 5.493466 2.507437 2.904992 2.985078 1.765179 0.000000 4.154848 6.682438 3.370701 2.580250 2.078505 3.283245 3.973285 2.153529 4.160958 3.938395 5.589027 1.090315 2.779779 6.239899 3.625959 3.363211 7.711815 4.699067 4.496357 2.730851 5.043552 4.146227 4.207932 4.586921 4.459943 5.822198 6.263443 0.000000 2.761184 6.661837 2.786521 3.332352 2.064340 2.566190 4.224262 2.182669 3.961724 4.350965 5.161873 1.086807 2.754909 5.410156 2.982208 3.905415 6.846425 4.213010 4.918533 3.327604 5.024185 3.801538 4.014573 4.965787 5.089738 5.407684 6.036371 1.774589 0.000000 5.431261 9.705998 3.365187 5.015305 4.801621 4.187212 5.066154 4.688793 2.769227 4.209185 2.156032 5.282231 5.743531 1.096534 6.065794 6.789720 2.162486 7.285921 7.906429 5.271909 8.104438 4.365616 2.541330 4.686740 4.567828 3.067184 2.505336 6.292984 5.483165 0.000000 3.973675 8.289426 2.652586 4.780917 4.794262 4.303240 5.763645 4.061256 2.773016 4.196161 2.154426 4.807247 4.733612 1.094818 4.733088 5.878344 2.160688 5.841974 6.815237 5.628961 6.779004 4.964072 3.073810 4.440803 4.920849 2.513317 3.063315 5.849472 4.776954 1.755671 0.000000 4.912561 4.867685 3.786436 2.316074 4.693643 5.826973 6.273321 2.685556 4.207642 3.159566 5.205648 3.634019 2.137531 6.407516 3.370133 1.081727 7.543659 3.858271 2.138149 5.046748 3.368415 6.612654 4.915419 2.933354 3.792137 4.888357 5.708490 3.361071 4.296936 6.897259 6.237819 0.000000 6.907863 10.334358 5.004173 6.463015 7.063492 6.642113 7.339613 6.327871 4.223238 5.286238 2.810991 7.312869 7.050798 2.179804 7.312341 7.850662 1.095562 8.276364 8.762014 7.454158 8.938006 6.819119 4.431111 5.295480 5.574436 3.143105 2.604801 8.258307 7.563644 2.527069 3.078711 7.946679 0.000000 5.820898 9.006043 4.550224 6.280005 7.055695 6.713385 7.838219 5.872613 4.224432 5.274952 2.809657 6.972403 6.247783 2.178182 6.241112 7.070114 1.095396 7.027399 7.783145 7.710109 7.746057 7.216845 4.757104 5.077341 5.868597 2.601959 3.149531 7.920539 7.061858 3.079380 2.522883 7.376249 1.768569 0.000000 6.261474 10.252291 5.049606 6.959286 7.056517 6.396814 7.547969 6.464935 4.717909 6.043121 3.498687 7.257991 7.101780 2.180102 7.058220 8.119892 1.094314 8.004855 8.967236 7.694177 8.896494 6.735720 4.876262 6.139443 6.533569 3.789649 3.789609 8.296693 7.254436 2.506341 2.504723 8.417167 1.768670 1.767862 0.000000 2.792328 2.861769 5.019568 5.850007 6.604078 7.019165 8.751976 4.742575 6.308160 6.446386 6.694344 5.272286 3.419182 6.996293 2.153273 3.858079 7.782412 1.081538 3.402636 7.752597 2.153592 8.296001 7.093376 6.170666 7.505529 6.103669 7.691881 5.516572 4.782612 7.742267 6.173065 4.939806 8.678370 7.300559 8.215408 0.000000 5.627795 2.879000 5.618445 4.717865 6.834761 7.881350 8.625060 4.679819 6.277058 5.390891 6.970659 5.542675 3.419212 8.067306 3.864656 2.153585 8.984126 3.403828 1.082354 7.371461 2.154240 8.834843 7.131052 4.850134 6.100475 6.347967 7.555505 5.208020 5.857210 8.756220 7.744022 2.469367 9.486794 8.553642 9.822487 4.298626 0.000000 6.231074 8.971978 4.199308 2.882710 2.131937 3.236521 2.154129 3.467152 4.084511 3.721537 5.559792 2.845797 4.732459 6.313182 5.855260 5.128035 7.787461 7.050356 6.449784 1.078125 7.286128 3.160226 3.606229 4.703447 3.554151 6.150771 5.815058 2.682416 3.801031 6.020448 6.337603 4.621898 8.021086 8.261212 8.420509 7.935659 6.970022 0.000000 6.402129 11.056301 4.797714 5.463984 3.136439 2.101257 2.155968 5.195518 4.689345 5.613819 5.538620 4.478546 6.616353 5.221171 7.123889 7.688235 6.527123 8.504123 8.987235 3.144643 9.328491 1.079461 3.707570 6.638471 5.657455 6.494488 5.870350 5.183967 4.655943 4.383604 5.175362 7.626236 6.838909 7.372323 6.636851 9.032858 9.827710 4.173980 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549817 0.1464677 0.1295553 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= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27268484675 -1817.27268485 1 1.811343575002e+03 -8.573025121145e+03 2.796029676522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 5.0105 247.45 0.0043 0.000 87 90 0.41529 89 90 0.12825 89 91 0.54228 -1817.08855226 2 Singlet-A 5.4617 227.01 0.0369 0.000 86 90 -0.20472 88 90 0.63947 89 90 -0.17571 3 Singlet-A 5.4898 225.85 0.1381 0.000 87 91 -0.27748 88 90 0.19453 89 90 0.59667 89 91 -0.11158 4 Singlet-A 5.5842 222.03 0.0021 0.000 86 91 -0.20201 88 91 0.67307 5 Singlet-A 5.7676 214.97 0.0013 0.000 89 92 0.52679 89 93 0.45063 6 Singlet-A 5.9205 209.42 0.0035 0.000 85 90 0.26173 86 90 0.60931 88 90 0.17781 7 Singlet-A 5.9991 206.67 0.5666 0.000 85 90 -0.12969 85 91 -0.21063 86 90 0.11852 86 91 -0.29661 87 90 0.37873 87 91 -0.24441 89 91 -0.29371 8 Singlet-A 6.0339 205.48 0.2492 0.000 85 90 -0.10837 85 91 0.12373 86 91 0.54262 87 90 0.27706 88 91 0.15623 89 91 -0.22522 9 Singlet-A 6.0463 205.06 0.0861 0.000 87 90 -0.13039 87 91 -0.32726 87 92 0.40889 87 93 0.33165 89 90 -0.14745 10 Singlet-A 6.0602 204.59 0.1375 0.000 85 90 0.10206 85 91 -0.11091 87 90 0.18050 87 91 0.41248 87 92 0.29546 87 93 0.30472 89 90 0.18218 89 91 -0.13343 PT61996.100S Thu Sep 9 14:25:19 2021 GINC-DUBNIO PAULAPLA 09-Sep-2021 0 Electronic spectrum propiconazole_RR CONF119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2726848 RMSD=5.465e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0911118831 -1.3860133616 2.1711242231 0 1.4692556755 -5.4110811494 -1.1338913337 0 -0.8391830463 0.756624216 0.2306705689 0 0.4041642557 1.1904441345 -1.6285894854 0 1.298371681 2.6234851966 0.6632502183 0 0.6548395751 3.0630505216 1.7784043716 0 1.0233657946 4.7745459678 0.3518607536 0 0.4317215026 0.5450988601 -0.3623449071 0 -1.6009906477 1.6742602768 -0.5941562393 0 -0.9710766318 1.4488446263 -1.9586619228 0 -3.0775136706 1.3508722801 -0.484691993 0 1.5655501963 1.2135923368 0.4444207837 0 0.6858416063 -0.9608561735 -0.5087587421 0 -3.6415202955 1.5638986204 0.9234202979 0 0.5573412032 -1.8798275616 0.5416192022 0 1.0791792103 -1.4622078005 -1.7528298592 0 -5.1333866374 1.2387326227 1.0106430315 0 0.7931979189 -3.2405590932 0.360196821 0 1.3226236809 -2.814910792 -1.964612765 0 1.5020171025 3.6571055809 -0.1751823694 0 1.1721305235 -3.6905962314 -0.8979264431 0 0.5158055594 4.3555755785 1.5453767158 0 -1.4024360411 2.6960093238 -0.2493152549 0 -1.4093671877 0.5823255215 -2.4668117079 0 -1.0022370632 2.3227949628 -2.608205765 0 -3.2319700244 0.312172122 -0.7991574173 0 -3.6125763237 1.9887593783 -1.1992196886 0 2.4944042333 1.1136008725 -0.1177355063 0 1.6828294837 0.739930749 1.4155230107 0 -3.4702124837 2.6040746924 1.2252039165 0 -3.0851188309 0.9397053989 1.6301217699 0 1.1910394763 -0.7705638398 -2.5769955522 0 -5.7169422861 1.8697670793 0.3312937896 0 -5.3255811067 0.1944962671 0.741341478 0 -5.5161986951 1.3964974086 2.0236030583 0 0.6812392504 -3.9309495996 1.1851515101 0 1.6209366728 -3.1748533054 -2.940799907 0 1.9897267987 3.5457868947 -1.1302222082 0 0.0423414709 5.0153602756 2.2565388989 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #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 propiconazole_RR CONF119 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 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2148.4311506134 39 39 39 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 -0.0466133275 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.387354 0.000000 3.036726 6.725437 0.000000 4.601517 6.705168 2.278368 0.000000 4.450532 8.234876 2.870790 2.847059 0.000000 4.501798 8.997536 3.153916 3.895780 1.360485 0.000000 6.490863 10.303071 4.430290 4.141422 2.190811 2.258330 0.000000 3.203697 6.094903 1.418312 1.421480 2.474392 3.312502 4.329937 0.000000 4.458168 7.740787 1.450085 2.307548 3.299758 3.556199 4.170607 2.336806 0.000000 5.120527 7.327622 2.299944 1.437709 3.661229 4.383484 4.514045 2.309291 1.519697 0.000000 4.958235 8.174264 2.423840 3.668286 4.699541 4.688669 5.407271 3.602634 1.515481 2.572793 0.000000 3.451583 6.810774 2.457082 2.376284 1.451575 2.455484 3.603182 1.543801 3.364199 3.502089 4.737102 0.000000 2.777811 4.561692 2.412922 2.441609 3.820511 4.628596 5.809426 1.534247 3.490091 3.264086 4.416731 2.531929 0.000000 4.918464 8.888358 2.997447 4.797894 5.058947 4.630028 5.691757 4.391178 2.545384 3.930764 1.531752 5.240776 5.210718 0.000000 1.765364 4.013561 2.999641 3.762956 4.565495 5.096193 6.673371 2.590984 4.310443 4.434808 4.970202 3.255024 1.401540 5.443846 0.000000 4.047159 4.016073 3.540848 2.740008 4.751671 5.755662 6.582548 2.526248 4.285238 3.566531 5.176842 3.496337 1.397777 6.213263 2.389815 0.000000 5.960821 9.613217 4.391010 6.134521 6.588303 6.117283 7.130328 5.773790 3.904214 5.117201 2.544645 6.722871 6.403920 1.529381 6.506134 7.316272 0.000000 2.685465 2.720390 4.319597 4.872413 5.893561 6.462658 8.018414 3.870909 5.549629 5.520895 6.064445 4.521403 2.442059 6.562527 1.392886 2.776545 7.457314 0.000000 4.545623 2.729780 4.716836 4.123026 6.040066 7.000467 7.940747 3.827615 5.529768 4.841560 6.237397 4.700138 2.441827 7.222010 2.782308 1.390655 8.183168 2.422026 0.000000 5.738367 9.118783 3.749497 3.066283 1.346407 2.210681 1.324973 3.296232 3.706194 3.764759 5.136790 2.521647 4.701381 5.660779 5.662495 5.373559 7.161235 6.954627 6.717234 0.000000 3.987327 1.761826 5.009679 4.994817 6.505446 7.282999 8.558197 4.333147 6.046831 5.668540 6.606561 5.099778 2.799894 7.355152 2.393562 2.388559 8.228029 1.388884 1.388270 7.390528 0.000000 5.791180 10.172273 4.064099 4.483813 2.095398 1.320702 1.362950 4.262183 4.030866 4.789383 5.105033 3.490863 5.702002 5.046152 6.315814 6.711346 6.474104 7.693040 8.024142 2.102569 8.434535 0.000000 4.975150 8.646040 2.075778 2.726340 2.851736 2.911829 3.250576 2.829015 1.096499 2.159481 2.161176 3.389362 4.219109 2.769563 5.040296 5.070477 4.198945 6.358865 6.382667 3.060237 6.916489 3.107206 0.000000 5.257019 6.781155 2.762589 2.088378 4.614702 5.332617 5.606944 2.796386 2.176208 1.095979 2.702254 4.209977 3.256575 4.176083 4.356696 3.298901 5.137303 5.240011 4.388302 4.814769 5.232914 5.834498 3.063494 0.000000 6.147574 8.251952 3.246336 2.054223 4.010691 4.747234 4.344668 3.203175 2.198977 1.089343 3.124215 4.140337 4.247311 4.473715 5.478660 4.403431 5.598005 6.556364 5.675844 3.737817 6.619200 4.867124 2.421531 1.793037 0.000000 4.769621 7.414122 2.642634 3.831552 5.291956 5.414651 6.272600 3.696985 2.134808 2.783543 1.096195 5.037385 4.129671 2.168369 4.578365 4.758563 2.783752 5.492538 5.646349 5.829971 5.952143 5.990974 3.054865 2.485143 3.505277 0.000000 6.038677 8.977022 3.354766 4.117751 5.290471 5.313303 5.626581 4.375027 2.124026 2.801032 1.097152 5.487753 5.258647 2.164935 5.948504 5.850490 2.785480 7.013444 6.929450 5.476413 7.432313 5.493466 2.507437 2.904992 2.985078 1.765179 0.000000 4.154848 6.682438 3.370701 2.580250 2.078505 3.283245 3.973285 2.153529 4.160958 3.938395 5.589027 1.090315 2.779779 6.239899 3.625959 3.363211 7.711815 4.699067 4.496357 2.730851 5.043552 4.146227 4.207932 4.586921 4.459943 5.822198 6.263443 0.000000 2.761184 6.661837 2.786521 3.332352 2.064340 2.566190 4.224262 2.182669 3.961724 4.350965 5.161873 1.086807 2.754909 5.410156 2.982208 3.905415 6.846425 4.213010 4.918533 3.327604 5.024185 3.801538 4.014573 4.965787 5.089738 5.407684 6.036371 1.774589 0.000000 5.431261 9.705998 3.365187 5.015305 4.801621 4.187212 5.066154 4.688793 2.769227 4.209185 2.156032 5.282231 5.743531 1.096534 6.065794 6.789720 2.162486 7.285921 7.906429 5.271909 8.104438 4.365616 2.541330 4.686740 4.567828 3.067184 2.505336 6.292984 5.483165 0.000000 3.973675 8.289426 2.652586 4.780917 4.794262 4.303240 5.763645 4.061256 2.773016 4.196161 2.154426 4.807247 4.733612 1.094818 4.733088 5.878344 2.160688 5.841974 6.815237 5.628961 6.779004 4.964072 3.073810 4.440803 4.920849 2.513317 3.063315 5.849472 4.776954 1.755671 0.000000 4.912561 4.867685 3.786436 2.316074 4.693643 5.826973 6.273321 2.685556 4.207642 3.159566 5.205648 3.634019 2.137531 6.407516 3.370133 1.081727 7.543659 3.858271 2.138149 5.046748 3.368415 6.612654 4.915419 2.933354 3.792137 4.888357 5.708490 3.361071 4.296936 6.897259 6.237819 0.000000 6.907863 10.334358 5.004173 6.463015 7.063492 6.642113 7.339613 6.327871 4.223238 5.286238 2.810991 7.312869 7.050798 2.179804 7.312341 7.850662 1.095562 8.276364 8.762014 7.454158 8.938006 6.819119 4.431111 5.295480 5.574436 3.143105 2.604801 8.258307 7.563644 2.527069 3.078711 7.946679 0.000000 5.820898 9.006043 4.550224 6.280005 7.055695 6.713385 7.838219 5.872613 4.224432 5.274952 2.809657 6.972403 6.247783 2.178182 6.241112 7.070114 1.095396 7.027399 7.783145 7.710109 7.746057 7.216845 4.757104 5.077341 5.868597 2.601959 3.149531 7.920539 7.061858 3.079380 2.522883 7.376249 1.768569 0.000000 6.261474 10.252291 5.049606 6.959286 7.056517 6.396814 7.547969 6.464935 4.717909 6.043121 3.498687 7.257991 7.101780 2.180102 7.058220 8.119892 1.094314 8.004855 8.967236 7.694177 8.896494 6.735720 4.876262 6.139443 6.533569 3.789649 3.789609 8.296693 7.254436 2.506341 2.504723 8.417167 1.768670 1.767862 0.000000 2.792328 2.861769 5.019568 5.850007 6.604078 7.019165 8.751976 4.742575 6.308160 6.446386 6.694344 5.272286 3.419182 6.996293 2.153273 3.858079 7.782412 1.081538 3.402636 7.752597 2.153592 8.296001 7.093376 6.170666 7.505529 6.103669 7.691881 5.516572 4.782612 7.742267 6.173065 4.939806 8.678370 7.300559 8.215408 0.000000 5.627795 2.879000 5.618445 4.717865 6.834761 7.881350 8.625060 4.679819 6.277058 5.390891 6.970659 5.542675 3.419212 8.067306 3.864656 2.153585 8.984126 3.403828 1.082354 7.371461 2.154240 8.834843 7.131052 4.850134 6.100475 6.347967 7.555505 5.208020 5.857210 8.756220 7.744022 2.469367 9.486794 8.553642 9.822487 4.298626 0.000000 6.231074 8.971978 4.199308 2.882710 2.131937 3.236521 2.154129 3.467152 4.084511 3.721537 5.559792 2.845797 4.732459 6.313182 5.855260 5.128035 7.787461 7.050356 6.449784 1.078125 7.286128 3.160226 3.606229 4.703447 3.554151 6.150771 5.815058 2.682416 3.801031 6.020448 6.337603 4.621898 8.021086 8.261212 8.420509 7.935659 6.970022 0.000000 6.402129 11.056301 4.797714 5.463984 3.136439 2.101257 2.155968 5.195518 4.689345 5.613819 5.538620 4.478546 6.616353 5.221171 7.123889 7.688235 6.527123 8.504123 8.987235 3.144643 9.328491 1.079461 3.707570 6.638471 5.657455 6.494488 5.870350 5.183967 4.655943 4.383604 5.175362 7.626236 6.838909 7.372323 6.636851 9.032858 9.827710 4.173980 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549817 0.1464677 0.1295553 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= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.68D-07 NBFU= 1024 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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27722486823 -1817.34309960456 -0.065874736336 -1817.34300663124 0.000092973325 -1817.34356846988 -0.000561838646 -1817.34360593671 -0.000037466820 -1817.34361042170 -0.000004484990 -1817.34361096040 -0.000000538707 -1817.34361099908 -0.000000038679 -1817.34361100469 -0.000000005612 -1817.34361100506 -0.000000000362 -1817.34361100496 0.000000000095 -1817.34361100502 -0.000000000055 -1817.34361101 12 1.811021945618e+03 -8.573133418440e+03 2.796388677043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT54901.500S Thu Sep 9 15:22:48 2021 GINC-DUBNIO PAULAPLA 09-Sep-2021 0 Single Point propiconazole_RRCONF119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.343611 RMSD=6.148e-09 Dipole=-0.142136,-0.4752144,-1.6780484 Quadrupole=8.8232298,-15.118519,6.2952893,-4.2192108,-0.1248555,-3.3544787 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0911118831 -1.3860133616 2.1711242231 0 1.4692556755 -5.4110811494 -1.1338913337 0 -0.8391830463 0.756624216 0.2306705689 0 0.4041642557 1.1904441345 -1.6285894854 0 1.298371681 2.6234851966 0.6632502183 0 0.6548395751 3.0630505216 1.7784043716 0 1.0233657946 4.7745459678 0.3518607536 0 0.4317215026 0.5450988601 -0.3623449071 0 -1.6009906477 1.6742602768 -0.5941562393 0 -0.9710766318 1.4488446263 -1.9586619228 0 -3.0775136706 1.3508722801 -0.484691993 0 1.5655501963 1.2135923368 0.4444207837 0 0.6858416063 -0.9608561735 -0.5087587421 0 -3.6415202955 1.5638986204 0.9234202979 0 0.5573412032 -1.8798275616 0.5416192022 0 1.0791792103 -1.4622078005 -1.7528298592 0 -5.1333866374 1.2387326227 1.0106430315 0 0.7931979189 -3.2405590932 0.360196821 0 1.3226236809 -2.814910792 -1.964612765 0 1.5020171025 3.6571055809 -0.1751823694 0 1.1721305235 -3.6905962314 -0.8979264431 0 0.5158055594 4.3555755785 1.5453767158 0 -1.4024360411 2.6960093238 -0.2493152549 0 -1.4093671877 0.5823255215 -2.4668117079 0 -1.0022370632 2.3227949628 -2.608205765 0 -3.2319700244 0.312172122 -0.7991574173 0 -3.6125763237 1.9887593783 -1.1992196886 0 2.4944042333 1.1136008725 -0.1177355063 0 1.6828294837 0.739930749 1.4155230107 0 -3.4702124837 2.6040746924 1.2252039165 0 -3.0851188309 0.9397053989 1.6301217699 0 1.1910394763 -0.7705638398 -2.5769955522 0 -5.7169422861 1.8697670793 0.3312937896 0 -5.3255811067 0.1944962671 0.741341478 0 -5.5161986951 1.3964974086 2.0236030583 0 0.6812392504 -3.9309495996 1.1851515101 0 1.6209366728 -3.1748533054 -2.940799907 0 1.9897267987 3.5457868947 -1.1302222082 0 0.0423414709 5.0153602756 2.2565388989