Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF194 octanol EM64L-G16RevC.01 13-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-2639526/Gau-2940.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639526/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF194 #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 CONF194 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 1.733 1.7275 1.3964 1.4302 1.3923 1.414 1.335 1.4384 1.3361 1.3073 1.3108 1.3483 1.5325 1.5293 1.5259 1.5189 1.0972 1.0973 1.0885 1.5265 1.0932 1.0953 1.0887 1.0885 1.3946 1.3918 1.5223 1.0941 1.0925 1.3871 1.3844 1.0804 1.0908 1.0919 1.091 1.3835 1.0811 1.3831 1.081 1.0784 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 39 110.2966 106.7417 121.4349 109.8466 128.5657 102.6358 102.5535 106.4101 108.868 110.3299 109.1614 111.8087 110.1545 102.161 110.0746 108.0864 116.1515 110.4873 109.4367 103.1632 111.0698 108.0924 111.832 113.8885 108.6594 114.3642 107.8014 109.637 108.0293 110.0697 106.6157 111.1705 109.2367 108.0626 110.6955 109.9643 107.606 123.1847 119.6824 117.1174 115.5403 109.1934 107.6199 109.4778 108.6899 105.8703 122.0437 116.125 121.8309 122.2722 119.4706 118.2572 112.6109 111.654 110.624 107.8239 106.5718 107.2735 119.0426 120.2524 120.705 118.8154 120.1243 121.0603 110.0459 123.2317 126.7174 119.1795 119.9054 120.9144 114.9149 121.7689 123.3149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12.5241 130.0563 -108.9511 8.101 132.0724 -108.4518 -29.7814 -147.1189 90.7456 34.0994 -85.86 155.025 -176.3998 -0.5293 95.9889 -141.5631 -24.7702 -79.0414 43.4066 160.1995 0.6058 179.8417 176.0988 -4.6653 0.2978 -179.3013 -0.3882 -179.5908 0.0496 179.6418 -55.5654 -177.1661 64.0674 60.2082 -61.3925 179.841 -176.6654 61.7339 -57.0326 166.2255 -15.2489 48.0119 -133.4624 -73.5526 104.9731 -25.2359 94.1984 -142.1332 -145.0361 -25.6018 98.0667 89.5695 -150.9963 -27.3278 165.3705 45.2209 -70.4655 -79.2063 160.6441 44.9577 46.72 -73.4296 170.884 65.7979 -58.0951 -172.5746 -174.1797 61.9273 -52.5522 -58.1349 177.9721 63.4926 -0.2411 179.5026 -178.802 0.9417 -179.4425 0.5882 -0.8288 179.202 -67.6907 53.783 173.1745 56.0533 177.527 -63.0815 171.258 -67.2683 52.1232 179.3509 -0.6426 -0.4071 179.5994 0.1801 -179.7785 -179.8504 0.1911 -179.9774 -0.2853 0.016 179.7082 -179.9136 0.3965 0.0446 -179.6454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2158.9206016635 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= 2.09D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.58D-07 NBFU= 599 Berny optimization. local minimum Step number 43 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00216 0.00357 0.00375 0.00478 0.00544 0.00616 0.00861 0.01493 0.01711 0.02117 0.02236 0.02273 0.02281 0.02303 0.02307 0.02312 0.02616 0.02640 0.03325 0.03383 0.03552 0.04092 0.04195 0.04408 0.04857 0.05010 0.05170 0.05219 0.05440 0.05559 0.05626 0.05706 0.06524 0.06998 0.08490 0.08674 0.08906 0.09241 0.10232 0.11003 0.11068 0.11641 0.12429 0.12540 0.12900 0.14746 0.15774 0.15835 0.15977 0.16006 0.16009 0.16029 0.16050 0.16101 0.16498 0.19815 0.21171 0.21421 0.21716 0.22456 0.23259 0.23806 0.24556 0.24718 0.25013 0.25424 0.26644 0.27853 0.28339 0.29078 0.30110 0.30335 0.30882 0.32454 0.33606 0.33915 0.34031 0.34211 0.34368 0.34441 0.34510 0.34626 0.34704 0.34787 0.34983 0.35082 0.35277 0.35694 0.35865 0.36039 0.36164 0.36252 0.37252 0.37506 0.38524 0.39788 0.39903 0.40884 0.43633 0.45186 0.46358 0.47934 0.48404 0.49191 0.51487 0.52893 0.56678 0.59913 0.61125 0.64245 -9.27928310e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.33924 3.32899 2.67876 2.74491 2.67931 2.71518 2.57108 2.74311 2.54372 2.49612 2.50404 2.57510 2.91513 2.90421 2.87923 2.87539 2.07144 2.07081 2.05616 2.90208 2.06882 2.07170 2.05600 2.05709 2.64874 2.64306 2.89497 2.07240 2.06948 2.63253 2.62740 2.04320 2.06557 2.06961 2.06807 2.62382 2.04386 2.62370 2.04530 2.03761 2.03991 1.91577 1.86980 2.12724 1.91140 2.24062 1.79369 1.79617 1.85946 1.90312 1.91503 1.90020 1.95280 1.93134 1.76986 1.89037 1.88517 2.05594 1.92201 1.92763 1.79220 1.92571 1.87414 1.94866 1.99301 1.92406 2.00546 1.86202 1.89962 1.89820 1.92566 1.86703 1.94218 1.89565 1.88897 1.92802 1.90289 1.90542 2.15924 2.08030 2.04354 2.00979 1.90612 1.87755 1.91506 1.89612 1.85239 2.13659 2.01837 2.12823 2.13485 2.06797 2.08036 1.96054 1.93826 1.93104 1.88196 1.86979 1.87880 2.07201 2.10198 2.10919 2.06907 2.10453 2.10958 1.92328 2.14173 2.21818 2.07532 2.08928 2.11858 2.00020 2.12712 2.15585 -0.01014 2.03804 -2.12728 0.36470 2.53939 -1.65575 -0.38145 -2.43156 1.71144 0.59966 -1.47947 2.70631 -3.06287 -0.00889 1.62111 -2.53605 -0.46940 -1.41508 0.71094 2.77759 0.00958 -3.13251 3.05626 -0.08584 0.00556 -3.12892 -0.00572 3.13640 -0.00007 3.13427 -1.01105 -3.11815 1.07119 1.01116 -1.09594 3.09340 -3.11896 1.05712 -1.03672 2.93571 -0.22204 0.87570 -2.28205 -1.24666 1.87878 -0.57501 1.48801 -2.59782 -2.63356 -0.57055 1.62682 1.41810 -2.80207 -0.60471 2.95951 0.85433 -1.15464 -1.33051 2.84749 0.83852 0.89833 -1.20685 3.06737 1.24302 -0.92033 -2.92355 -2.95498 1.16485 -0.83837 -0.91222 -3.07557 1.20440 -0.00059 3.14084 -3.12634 0.01509 -3.13675 0.01130 -0.01025 3.13779 -1.16026 0.94895 3.03429 0.99837 3.10758 -1.09027 3.01642 -1.15755 0.92778 3.13168 -0.01076 -0.00976 3.13098 0.00022 -3.13826 3.13532 -0.00317 -3.14108 -0.00098 0.00136 3.14146 -3.13747 0.00563 0.00100 -3.13908 0.00000 0.00000 0.00001 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 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-0.00009 -0.00009 -0.00009 -0.00003 -0.00004 -0.00000 -0.00000 0.00004 0.00003 0.00000 -0.00000 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 -0.00015 -0.00015 -0.00014 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 3.33924 3.32899 2.67879 2.74491 2.67929 2.71518 2.57107 2.74311 2.54372 2.49612 2.50405 2.57510 2.91512 2.90421 2.87924 2.87539 2.07144 2.07081 2.05616 2.90208 2.06882 2.07170 2.05600 2.05709 2.64874 2.64306 2.89497 2.07240 2.06948 2.63253 2.62740 2.04320 2.06557 2.06960 2.06807 2.62382 2.04386 2.62370 2.04530 2.03761 2.03991 1.91577 1.86977 2.12724 1.91140 2.24063 1.79369 1.79616 1.85946 1.90311 1.91504 1.90021 1.95282 1.93132 1.76988 1.89037 1.88516 2.05593 1.92200 1.92763 1.79219 1.92571 1.87413 1.94866 1.99302 1.92406 2.00547 1.86202 1.89962 1.89820 1.92566 1.86704 1.94219 1.89567 1.88896 1.92802 1.90288 1.90542 2.15924 2.08030 2.04354 2.00979 1.90612 1.87755 1.91506 1.89612 1.85239 2.13659 2.01837 2.12823 2.13485 2.06797 2.08036 1.96053 1.93827 1.93105 1.88197 1.86978 1.87879 2.07202 2.10198 2.10919 2.06907 2.10453 2.10958 1.92328 2.14173 2.21818 2.07532 2.08928 2.11858 2.00019 2.12712 2.15585 -0.00994 2.03824 -2.12710 0.36455 2.53924 -1.65589 -0.38163 -2.43173 1.71127 0.59975 -1.47938 2.70641 -3.06297 -0.00888 1.62134 -2.53581 -0.46917 -1.41498 0.71105 2.77770 0.00957 -3.13250 3.05635 -0.08572 0.00556 -3.12893 -0.00571 3.13639 -0.00008 3.13427 -1.01105 -3.11817 1.07118 1.01116 -1.09596 3.09339 -3.11895 1.05711 -1.03672 2.93572 -0.22206 0.87570 -2.28209 -1.24667 1.87873 -0.57498 1.48803 -2.59778 -2.63354 -0.57052 1.62685 1.41813 -2.80204 -0.60467 2.95953 0.85435 -1.15462 -1.33048 2.84752 0.83855 0.89835 -1.20683 3.06739 1.24292 -0.92042 -2.92364 -2.95507 1.16477 -0.83845 -0.91231 -3.07566 1.20431 -0.00063 3.14080 -3.12635 0.01508 -3.13672 0.01133 -0.01025 3.13779 -1.16041 0.94881 3.03415 0.99821 3.10744 -1.09041 3.01626 -1.15769 0.92764 3.13168 -0.01076 -0.00976 3.13099 0.00022 -3.13827 3.13532 -0.00316 -3.14108 -0.00098 0.00136 3.14146 -3.13747 0.00562 0.00100 -3.13909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001529 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.584883e-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 1.767 1.7616 1.4175 1.4525 1.4178 1.4368 1.3606 1.4516 1.3461 1.3209 1.3251 1.3627 1.5426 1.5368 1.5236 1.5216 1.0962 1.0958 1.0881 1.5357 1.0948 1.0963 1.088 1.0886 1.4017 1.3986 1.532 1.0967 1.0951 1.3931 1.3904 1.0812 1.0931 1.0952 1.0944 1.3885 1.0816 1.3884 1.0823 1.0783 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 39 109.7658 107.1315 121.8822 109.5151 128.378 102.7706 102.9127 106.5392 109.0407 109.7233 108.8732 111.8872 110.6573 101.4057 108.3101 108.012 117.7965 110.1228 110.4449 102.6853 110.3349 107.38 111.65 114.1909 110.2405 114.9043 106.6859 108.8403 108.7591 110.3323 106.9732 111.2789 108.613 108.2303 110.4673 109.0275 109.1727 123.7155 119.1924 117.086 115.1526 109.2124 107.576 109.7249 108.6394 106.1343 122.4176 115.6438 121.9386 122.3176 118.4858 119.1956 112.3304 111.0543 110.6407 107.8282 107.1309 107.6474 118.7177 120.4345 120.8478 118.5491 120.5806 120.8701 110.1958 122.7121 127.0921 118.9073 119.7067 121.3859 114.6028 121.8749 123.521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.5811 116.7709 -121.8844 20.8955 145.4964 -94.8673 -21.8553 -139.3182 98.0581 34.3578 -84.7674 155.0602 -175.4896 -0.5094 92.883 -145.3052 -26.8949 -81.0781 40.7337 159.1441 0.5491 -179.4797 175.1105 -4.9183 0.3186 -179.2736 -0.3278 179.7026 -0.0043 179.5804 -57.929 -178.6571 61.3747 57.9353 -62.7928 177.239 -178.7035 60.5685 -59.3998 168.2038 -12.7219 50.1739 -130.7518 -71.4283 107.646 -32.9456 85.2565 -148.8439 -150.8919 -32.6898 93.2098 81.2511 -160.5469 -34.6472 169.5676 48.9498 -66.1558 -76.2328 163.1494 48.0439 51.4707 -69.1472 175.7473 71.2198 -52.7311 -167.5072 -169.3079 66.7412 -48.0349 -52.2663 -176.2171 69.0068 -0.034 179.9569 -179.1263 0.8645 -179.7226 0.6472 -0.5875 179.7823 -66.4782 54.371 173.8519 57.2022 178.0514 -62.4677 172.8279 -66.3229 53.158 179.432 -0.6165 -0.5594 179.3921 0.0126 -179.8092 179.6403 -0.1815 -179.9707 -0.0562 0.078 179.9926 -179.7637 0.3224 0.0576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469335727 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 5.326084 0.000000 4.516893 6.641614 0.000000 2.961815 6.717319 2.233163 0.000000 4.503655 8.145651 2.794421 2.840958 0.000000 5.749187 8.862908 3.107439 3.884735 1.334980 0.000000 6.081957 10.215802 4.360868 4.119759 2.168836 2.238766 0.000000 3.156772 6.050603 1.396416 1.392303 2.451529 3.302347 4.289198 0.000000 5.064801 7.394615 1.430229 2.304456 3.562355 3.879213 4.544589 2.319722 0.000000 4.070657 7.083792 2.300755 1.413997 3.799318 4.554624 4.747115 2.252132 1.525918 0.000000 6.109292 7.414919 2.417396 3.628823 4.960918 5.083067 5.936890 3.491186 1.518872 2.584262 0.000000 3.428182 6.733432 2.383855 2.384927 1.438436 2.419554 3.569094 1.532530 3.479859 3.538863 4.757020 0.000000 2.740936 4.521854 2.402638 2.420618 3.788969 4.602431 5.760793 1.529313 3.313678 3.083156 4.025749 2.510480 0.000000 7.233122 8.690030 3.784240 4.611281 6.008177 6.071466 6.545275 4.796796 2.559368 3.324977 1.526550 6.028187 5.429307 0.000000 1.733027 3.976004 3.709631 2.984949 4.565149 5.580241 6.474389 2.572594 4.456717 3.818530 5.202363 3.230667 1.394560 6.501804 0.000000 4.003110 3.977950 2.726065 3.573239 4.673544 5.187485 6.678258 2.526665 3.676220 3.858394 3.900506 3.460426 1.391824 5.378324 2.377274 0.000000 7.111084 8.917301 4.547131 4.654159 6.554092 6.864191 6.955241 5.223062 3.183689 3.243159 2.579061 6.541872 5.795163 1.522289 6.618991 5.966736 0.000000 2.654156 2.688631 4.820369 4.315875 5.872557 6.815849 7.838361 3.850226 5.565472 4.973692 6.056552 4.483984 2.430926 7.356484 1.387125 2.761294 7.456421 0.000000 4.498619 2.698115 4.102039 4.747111 5.956788 6.492363 8.007898 3.819396 4.954803 5.005432 4.969198 4.653343 2.431292 6.373013 2.767611 1.384353 6.877714 2.406933 0.000000 4.774650 9.052286 3.662848 3.043418 1.336060 2.185935 1.310798 3.247401 4.004439 3.942330 5.495676 2.500069 4.649410 6.293609 5.235885 5.699146 6.608392 6.602947 6.979057 0.000000 3.951033 1.727494 4.961951 5.031119 6.454102 7.196130 8.505611 4.323126 5.757547 5.461428 5.943095 5.059188 2.794387 7.285837 2.387768 2.382284 7.559506 1.383493 1.383137 7.353854 0.000000 6.513069 10.045264 4.012554 4.465083 2.062731 1.307336 1.348274 4.236391 4.416860 5.014015 5.654693 3.446904 5.663153 6.376470 6.577340 6.344823 7.070108 7.879729 7.682348 2.074678 8.352502 0.000000 5.734502 8.437399 2.055164 2.812884 3.394944 3.496785 3.877968 2.958705 1.097183 2.168913 2.149390 3.753996 4.205058 2.711155 5.330741 4.638162 3.386539 6.522276 5.961999 3.630344 6.775674 3.747293 0.000000 4.030703 6.437575 2.863128 2.078271 4.712544 5.494552 5.820605 2.740663 2.185868 1.097348 2.677588 4.193022 3.018017 3.396375 3.582155 3.630670 3.111861 4.519562 4.560237 4.946034 4.927392 6.058052 3.049343 0.000000 4.616167 8.041252 3.207226 2.034759 4.205287 4.960395 4.664217 3.159940 2.204218 1.088522 3.190544 4.228678 4.097892 3.477505 4.684684 4.942381 3.054463 5.856483 6.067563 4.001655 6.447470 5.150711 2.399032 1.775777 0.000000 6.687192 7.588635 2.532284 4.282129 5.065233 4.931981 6.104115 3.824949 2.125367 3.468177 1.093161 4.895282 4.331788 2.135025 5.633431 3.956626 3.487760 6.433270 5.011208 5.773639 6.155671 5.580752 2.541629 3.646823 4.132694 0.000000 5.799752 6.540571 2.756151 3.739724 5.463498 5.743556 6.681370 3.560013 2.150556 2.737089 1.095327 4.979536 3.669883 2.162795 4.727365 3.379376 2.828472 5.390497 4.243838 6.066673 5.170864 6.448554 3.051945 2.395916 3.489545 1.754856 0.000000 2.753672 6.639423 3.329159 2.668620 2.070369 3.225735 3.952298 2.171022 4.306479 4.023687 5.615020 1.088745 2.772683 6.856103 2.996138 3.917100 7.198917 4.221212 4.925065 2.739510 5.035894 4.092024 4.618977 4.583051 4.624857 5.860004 5.729572 0.000000 4.064845 6.530144 2.675828 3.323060 2.055465 2.517814 4.192818 2.161641 4.004034 4.335385 5.076577 1.088525 2.723903 6.451858 3.537831 3.298520 7.150055 4.585991 4.400532 3.317041 4.933806 3.749530 4.312244 4.896682 5.129601 4.997080 5.263344 1.757038 0.000000 7.726168 9.545269 4.006840 4.909213 5.866562 5.761468 6.090403 5.105901 2.790198 3.727944 2.150724 6.140238 5.977151 1.094108 7.110481 6.011143 2.150620 8.079354 7.118615 6.054931 8.068680 5.881380 2.494872 4.076725 3.718106 2.466997 3.060742 7.020339 6.568227 0.000000 8.041740 8.894989 4.520727 5.557164 6.913010 6.885248 7.526724 5.603897 3.467701 4.290072 2.129190 6.858058 6.059384 1.092461 7.150303 5.779297 2.139313 7.865767 6.628573 7.296082 7.620094 7.248537 3.685856 4.201210 4.519563 2.380970 2.484589 7.717584 7.168738 1.744781 0.000000 4.878210 4.819281 2.344424 3.844343 4.605289 4.854906 6.512368 2.708621 3.311799 3.916676 3.326453 3.613660 2.141033 4.832984 3.362866 1.080396 5.665686 3.841537 2.121287 5.700873 3.353689 6.006239 4.195871 3.824690 4.991675 3.132494 2.956278 4.318349 3.337160 5.389697 5.149803 0.000000 6.606591 9.076338 4.391119 4.082934 6.006911 6.427625 6.228938 4.882903 2.988050 2.729434 2.935507 6.104778 5.628674 2.187225 6.365610 6.050238 1.090773 7.331787 7.057080 5.878793 7.628805 6.518799 3.042034 2.817847 2.226502 3.916496 3.298551 6.678836 6.839804 2.497547 3.065406 5.852441 0.000000 6.797999 8.210153 4.730871 4.692115 6.916134 7.354321 7.563928 5.245925 3.511977 3.310680 2.819415 6.682816 5.538748 2.176317 6.225109 5.647883 1.091915 6.907156 6.386964 7.049024 6.968265 7.699856 4.000769 2.813767 3.287875 3.785162 2.629660 7.256781 7.274602 3.070803 2.542855 5.477849 1.763859 0.000000 8.144597 9.889740 5.571874 5.684842 7.492616 7.732318 7.694439 6.291773 4.190176 4.281895 3.508625 7.573978 6.885268 2.162770 7.694678 7.022743 1.090982 8.506843 7.897571 7.465207 8.586564 7.826404 4.237340 4.163963 3.952681 4.282752 3.789127 8.238589 8.185082 2.512396 2.430727 6.681625 1.748957 1.757831 0.000000 2.765810 2.837408 5.792282 5.003472 6.597981 7.629099 8.491461 4.717140 6.475698 5.719694 7.016175 5.234534 3.406382 8.253343 2.145692 3.842395 8.219522 1.081114 3.388247 7.213450 2.147169 8.643981 7.408495 5.234038 6.501859 7.456875 6.333514 4.784788 5.396546 8.989551 8.784364 4.922647 8.036837 7.618543 9.247859 0.000000 5.579572 2.859833 4.700366 5.652943 6.726493 7.103820 8.763729 4.668437 5.517800 5.765334 5.275858 5.487410 3.404272 6.634936 3.848587 2.141781 7.262444 3.390577 1.081036 7.814119 2.150486 8.316346 6.509088 5.293891 6.834405 5.155325 4.517929 5.858248 5.110029 7.399097 6.721978 2.438451 7.582973 6.759825 8.226432 4.287365 0.000000 4.218193 8.941743 4.108858 2.851987 2.127712 3.212701 2.138070 3.406654 4.323347 3.861845 5.841515 2.833734 4.672429 6.592066 4.999591 5.884841 6.672619 6.362781 7.086848 1.078388 7.276511 3.132174 4.085123 4.781720 3.794145 6.285498 6.294749 2.722805 3.807433 6.456202 7.634836 6.060265 5.847769 7.019008 7.532003 6.845177 8.008385 0.000000 7.579594 10.916405 4.761428 5.449735 3.102635 2.087801 2.140169 5.177996 5.090632 5.857384 6.170740 4.432863 6.585110 6.768661 7.571696 7.141720 7.568905 8.849337 8.477623 3.116388 9.238590 1.079052 4.306487 6.902561 5.954029 5.969067 7.051139 5.121466 4.594815 6.138147 7.568170 6.685129 7.075795 8.289372 8.235640 9.647651 9.028258 4.144917 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3232379 0.1582793 0.1276931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382302 0.000000 4.594044 6.678051 0.000000 3.051218 6.781288 2.272433 0.000000 4.513661 8.231409 2.847941 2.844956 0.000000 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6.749729 2.532769 3.837549 3.952493 4.245924 3.504043 1.398649 5.730345 2.388747 0.000000 7.475468 9.432022 4.594101 4.744930 6.428429 6.586139 6.658176 5.342141 3.254326 3.313183 2.589440 6.566115 6.073678 1.531953 6.986553 6.247694 0.000000 2.682126 2.719535 4.847075 4.363848 5.910179 6.885646 7.878991 3.873533 5.763277 5.165905 6.482299 4.514892 2.443601 7.805823 1.393076 2.776223 7.897137 0.000000 4.545742 2.730405 4.096662 4.770391 6.021473 6.583035 8.083977 3.833325 5.148574 5.131586 5.391856 4.703135 2.443062 6.829493 2.781146 1.390358 7.245153 2.421452 0.000000 4.766261 9.125508 3.758774 3.061230 1.346080 2.210575 1.325083 3.288684 3.859669 3.876253 5.317946 2.518981 4.685269 6.018848 5.252884 5.759279 6.469359 6.629049 7.040408 0.000000 3.984987 1.761624 4.968146 5.062876 6.503583 7.277189 8.561782 4.337873 5.962801 5.626031 6.395099 5.097528 2.801878 7.777181 2.393171 2.388693 7.995790 1.388463 1.388403 7.394373 0.000000 6.545296 10.165878 4.064960 4.451170 2.095324 1.320890 1.362687 4.267844 4.142336 4.846852 5.261021 3.492469 5.718142 5.847102 6.626065 6.427900 6.698541 7.946281 7.776748 2.102326 8.433083 0.000000 5.719910 8.597371 2.072711 2.738088 3.016378 3.025883 3.479053 2.873872 1.096158 2.161518 2.163799 3.497151 4.229534 2.778726 5.356181 4.724171 3.561413 6.592383 6.082651 3.291771 6.880509 3.271040 0.000000 4.333077 6.683853 2.780620 2.087954 4.651338 5.353640 5.700493 2.762986 2.180422 1.095826 2.738222 4.210409 3.153927 3.478382 3.828221 3.700412 3.217229 4.784189 4.684248 4.900303 5.133432 5.892182 3.063792 0.000000 4.786566 8.228816 3.244089 2.045067 4.102367 4.791681 4.483025 3.196198 2.205450 1.088073 3.181799 4.207900 4.198393 3.447108 4.831390 5.027870 3.112214 6.020984 6.183422 3.896265 6.593220 4.942203 2.422856 1.791576 0.000000 6.948232 8.132373 2.521197 4.318522 4.846886 4.545214 5.762325 3.897161 2.114322 3.479391 1.094772 4.836676 4.615506 2.153671 5.956067 4.334877 3.502653 6.846231 5.474243 5.560107 6.622256 5.139505 2.512175 3.692257 4.115203 0.000000 6.231255 7.154645 2.694323 3.834848 5.370248 5.497443 6.459449 3.689880 2.143473 2.776931 1.096294 5.039094 4.035114 2.174917 5.187720 3.763584 2.797911 5.937430 4.728429 5.975128 5.723662 6.143769 3.059064 2.471286 3.498043 1.760999 0.000000 2.743307 6.705555 3.355024 2.694601 2.073399 3.270208 3.969486 2.176498 4.253500 4.050294 5.635444 1.087988 2.782755 6.826758 2.999373 3.951159 7.262362 4.241576 4.967315 2.732879 5.066374 4.135311 4.366473 4.650464 4.617591 5.838501 5.854554 0.000000 4.090606 6.626150 2.665106 3.341918 2.068997 2.564560 4.230679 2.158608 3.920124 4.328258 5.044560 1.088565 2.751795 6.385125 3.565012 3.355561 7.159630 4.633832 4.469307 3.335743 4.992295 3.803419 4.046047 4.902744 5.102637 4.925202 5.310709 1.773868 0.000000 7.853033 10.041834 4.045170 4.839410 5.502769 5.246866 5.492163 5.110040 2.772058 3.657785 2.160907 5.972383 6.176636 1.096665 7.332955 6.320519 2.164161 8.402084 7.523094 5.634392 8.466724 5.225368 2.522623 4.080410 3.585516 2.521048 3.072588 6.853379 6.413094 0.000000 8.421270 9.654559 4.524188 5.618143 6.642357 6.406574 7.024393 5.704001 3.477628 4.334608 2.138557 6.802734 6.413157 1.095123 7.595612 6.213745 2.149089 8.443708 7.209813 6.997211 8.254760 6.640229 3.713578 4.338765 4.515999 2.374622 2.535395 7.711489 7.101850 1.751985 0.000000 4.916635 4.867593 2.294743 3.826201 4.658831 4.923708 6.582294 2.692529 3.420262 3.934680 3.584351 3.648705 2.137228 5.104335 3.368633 1.081215 5.839441 3.857433 2.137451 5.759387 3.368018 6.084412 4.273352 3.777987 5.017406 3.467352 3.179524 4.345012 3.387724 5.672600 5.480451 0.000000 6.833803 9.375595 4.443708 4.114994 5.911721 6.228444 6.016118 4.951917 3.054036 2.737127 2.931332 6.108618 5.790196 2.194104 6.582529 6.206266 1.093054 7.587179 7.261063 5.778107 7.873770 6.255909 3.260619 2.803069 2.245409 3.936373 3.223450 6.698193 6.834167 2.515449 3.075463 5.937641 0.000000 7.345294 8.801763 4.764550 4.890303 6.894195 7.155833 7.391121 5.434229 3.606543 3.478169 2.822845 6.806900 5.893858 2.179864 6.724270 5.945294 1.095188 7.477635 6.779411 7.040002 7.486584 7.424913 4.182891 3.026773 3.467764 3.767179 2.586708 7.455011 7.365049 3.080384 2.539116 5.610879 1.768395 0.000000 8.494355 10.465159 5.621143 5.751886 7.315274 7.393771 7.306933 6.397163 4.249348 4.333597 3.524110 7.565860 7.166279 2.174056 8.065531 7.327989 1.094377 8.970259 8.306735 7.257775 9.063097 7.368783 4.396692 4.269847 3.980314 4.305194 3.781056 8.264707 8.167246 2.524165 2.448231 6.886451 1.759866 1.767426 0.000000 2.785158 2.861170 5.824937 5.058618 6.630252 7.696310 8.523023 4.743770 6.675337 5.927332 7.450627 5.262759 3.420265 8.718318 2.153346 3.857782 8.693596 1.081566 3.402414 7.230174 2.153521 8.705333 7.472108 5.532650 6.682304 7.871553 6.900603 4.803287 5.441933 9.309262 9.389703 4.938991 8.312987 8.249700 9.747324 0.000000 5.627849 2.880155 4.692615 5.673617 6.805519 7.210653 8.857187 4.685831 5.715163 5.875292 5.704384 5.547495 3.420135 7.117727 3.863466 2.153064 7.620821 3.403283 1.082327 7.890315 2.154333 8.428967 6.661215 5.380179 6.941762 5.653722 4.974171 5.910359 5.191361 7.863196 7.341589 2.468431 7.780284 7.100133 8.642195 4.298565 0.000000 4.188735 8.987035 4.215994 2.897215 2.131507 3.236437 2.154502 3.452338 4.250830 3.862507 5.758232 2.840732 4.696607 6.424773 4.999987 5.928544 6.639787 6.366339 7.126952 1.078259 7.293502 3.160162 3.843600 4.808807 3.761951 6.162702 6.297830 2.693856 3.811211 6.130316 7.460637 6.103041 5.827322 7.136649 7.434128 6.837894 8.060855 0.000000 7.613570 11.046513 4.800714 5.424072 3.136391 2.101408 2.155657 5.204444 4.787099 5.658621 5.696086 4.480896 6.640847 6.128393 7.622753 7.228273 7.093542 8.920896 8.578642 3.144419 9.326107 1.079474 3.834364 6.693308 5.711387 5.441082 6.659713 5.170638 4.656194 5.379077 6.813413 6.768126 6.744794 7.897808 7.657340 9.714248 9.150405 4.173960 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361147 0.1498598 0.1228203 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= 616 616 616 616 616 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 2135.7057941231 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 -0.0463138426 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 2139.0012089834 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 -0.0466474588 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 2138.8991244485 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 -0.0466880549 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 2138.2639071619 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 -0.0465837949 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 2138.7965042006 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 -0.0465990074 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 2138.7673758100 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 -0.0465715050 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 2138.6648674570 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 -0.0465657658 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 2138.3264557749 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 -0.0465469787 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 2138.0222888761 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 -0.0465290862 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 2138.4624920816 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 -0.0465536836 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 2138.6018550466 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 -0.0465619546 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 2137.9831753437 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 -0.0465260103 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 2137.2449484433 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 -0.0464855152 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 2137.8616609246 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 -0.0465116565 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 2138.3934582251 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 -0.0465464123 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 2137.3098790623 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 -0.0464860809 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 2137.3479748836 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 -0.0465036681 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 2137.6939347118 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 -0.0465141385 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 2136.1440323421 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 -0.0465269617 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 2138.0757622343 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 -0.0467822698 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 2137.7518620707 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 -0.0469359379 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 2137.1781863860 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 -0.0467316185 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 2137.3109728792 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 -0.0466565637 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 2137.7187363544 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 -0.0465510855 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 2140.3395411385 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 -0.0472698362 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 2137.7305975196 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 -0.0467435053 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 2137.0956138766 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 -0.0465860804 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 2137.4849528942 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 -0.0466519897 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 2137.3131861265 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 -0.0466269794 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 2139.1134596228 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 -0.0467267285 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 2137.8317833727 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 -0.0466652202 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 2137.5321242589 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 -0.0466513671 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 2136.8610563180 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 -0.0468200125 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 2137.3224312776 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 -0.0467055373 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 2137.4186354440 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 -0.0466715556 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 2137.1244125973 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 -0.0468691685 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 2138.0856256121 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 -0.0467911556 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 2137.8856275184 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 -0.0467563337 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 2137.9003333097 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 -0.0467566684 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 2137.8456009566 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 -0.0467427859 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 2137.8688314989 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 -0.0467475444 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 2137.8764510725 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 -0.0467499163 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= 2.23D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.34D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73472500803 -1816.94952504494 -0.214800036903 -1817.23937721805 -0.289852173112 -1817.25429226080 -0.014915042748 -1817.26553659683 -0.011244336038 -1817.26590789095 -0.000371294114 -1817.26595178091 -0.000043889963 -1817.26595496570 -0.000003184793 -1817.26595525552 -0.000000289813 -1817.26595528552 -0.000000030003 -1817.26595528868 -0.000000003158 -1817.26595528908 -0.000000000405 -1817.26595528920 -0.000000000116 -1817.26595528928 -0.000000000086 -1817.26595528926 0.000000000027 -1817.26595529 15 1.812043665311e+03 -8.593970377126e+03 2.805792983653e+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. 9.17562981e-01 1.38808840e+00 2.36405886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0.007641526 0.006168523 -0.012206092 0.001439769 -0.015413692 -0.000692889 -0.001058244 -0.000480701 0.015404089 0.005724703 0.007408191 -0.012369588 0.003656744 -0.009317656 -0.007666051 -0.001263374 -0.004775720 0.017892692 -0.001846305 0.014703023 -0.004172665 0.010118698 -0.007840617 0.003295954 -0.009825174 0.004946595 -0.002358438 -0.011732091 0.000973463 -0.005711910 -0.001038990 -0.002512059 0.002457239 0.006991438 -0.005444660 0.000063101 -0.000159189 -0.000374845 0.001025940 -0.002356972 0.000984991 0.001838173 -0.002521284 -0.003503890 0.004419890 -0.002539095 0.000798654 0.004483339 -0.001511597 0.000736548 -0.003758309 0.002251632 -0.002701156 -0.003683992 -0.002425023 -0.001512288 0.004128918 0.003612016 -0.003726672 -0.015860264 -0.000529381 0.007666959 0.000119912 -0.003428574 0.013909542 0.011082004 0.001460909 -0.000267968 -0.000082847 0.001270428 -0.000662550 0.001129425 0.000831506 0.000652389 0.000309769 0.001719150 0.000332362 0.001154506 0.001049171 -0.000650063 -0.000776913 -0.001248606 0.000267490 -0.001251947 -0.002000798 -0.000386734 0.000723618 0.000345082 0.001827833 0.000560536 -0.001442727 -0.000984688 0.001063338 -0.000274498 0.002078133 -0.000253999 0.001426675 0.000717860 -0.000534331 0.000416809 -0.002204039 -0.000430521 -0.002364884 0.000820486 -0.000089251 0.000275038 -0.000197631 -0.000484573 -0.000185516 -0.001222040 0.000514701 -0.000328616 -0.001191835 0.000265878 -0.000150354 0.000378461 0.000451555 0.017892692 0.005173923 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27057867059 -1817.27057956953 -0.000000898944 -1817.27057957310 -0.000000003568 -1817.27057957983 -0.000000006724 -1817.27057958030 -0.000000000472 -1817.27057958039 -0.000000000096 -1817.27057958049 -0.000000000091 -1817.27057958051 -0.000000000028 -1817.27057958 8 1.811338681629e+03 -8.551472531002e+03 2.785038966120e+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) PT502195.700S Tue Sep 14 01:45:28 2021 5.55852278e-01 1.36161299e+00 1.85035364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2705796 3.396E-9 4.834E-6 12.4363102,-14.6278231,2.1915129,-3.5133346,-1.9228922,-3.3353963 C01 [X(C15H17Cl2N3O2)] -1.1320311 -0.9436284 -0.1589677 -0.000003517 -0.000006273 -0.000000693 -0.000001866 -0.000001799 0.000013477 -0.000002946 0.000000160 0.000007208 0.000001899 -0.000006534 0.000003045 0.000000381 -0.000001150 -0.000009874 0.000004625 0.000003249 -0.000011289 0.000002154 0.000003592 -0.000011150 0.000001951 0.000002152 -0.000015578 -0.000001255 0.000001660 -0.000002145 -0.000004969 -0.000002027 0.000002038 0.000002508 0.000001947 0.000001742 0.000002245 -0.000000618 -0.000003739 -0.000001346 -0.000000394 0.000004044 0.000001529 0.000002022 0.000002644 -0.000002147 -0.000004884 0.000003389 0.000000726 0.000003120 0.000005161 -0.000001468 -0.000002687 0.000002149 -0.000002669 -0.000002649 0.000006416 0.000000906 0.000000946 0.000008345 0.000000982 -0.000003254 -0.000008853 -0.000002093 0.000000492 0.000010105 0.000001910 0.000005712 -0.000012620 0.000000069 0.000002051 -0.000004102 -0.000002146 -0.000003984 0.000002133 -0.000000623 -0.000005553 -0.000001812 0.000003494 0.000006745 0.000002000 0.000000270 0.000002949 0.000005875 0.000000606 -0.000002068 -0.000004899 0.000001458 0.000002978 -0.000003710 0.000002153 0.000002574 -0.000001626 0.000002006 0.000004335 0.000003985 0.000001297 0.000004191 0.000005140 -0.000001317 -0.000002080 0.000000482 -0.000001519 -0.000001511 0.000005851 -0.000001503 -0.000002293 0.000002630 -0.000004131 -0.000006457 0.000006756 0.000000820 0.000003944 0.000011267 -0.000002608 -0.000004346 -0.000010003 0.000004132 0.000005744 -0.000013792 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 CONF194 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 CONF194 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/CONF194/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 1.767 1.7616 1.4175 1.4525 1.4178 1.4368 1.3606 1.4516 1.3461 1.3209 1.3251 1.3627 1.5426 1.5368 1.5236 1.5216 1.0962 1.0958 1.0881 1.5357 1.0948 1.0963 1.088 1.0886 1.4017 1.3986 1.532 1.0967 1.0951 1.3931 1.3904 1.0812 1.0931 1.0952 1.0944 1.3885 1.0816 1.3884 1.0823 1.0783 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 39 109.7658 107.1315 121.8822 109.5151 128.378 102.7706 102.9127 106.5392 109.0407 109.7233 108.8732 111.8872 110.6573 101.4057 108.3101 108.012 117.7965 110.1228 110.4449 102.6853 110.3349 107.38 111.65 114.1909 110.2405 114.9043 106.6859 108.8403 108.7591 110.3323 106.9732 111.2789 108.613 108.2303 110.4673 109.0275 109.1727 123.7155 119.1924 117.086 115.1526 109.2124 107.576 109.7249 108.6394 106.1343 122.4176 115.6438 121.9386 122.3176 118.4858 119.1956 112.3304 111.0543 110.6407 107.8282 107.1309 107.6474 118.7177 120.4345 120.8478 118.5491 120.5806 120.8701 110.1958 122.7121 127.0921 118.9073 119.7067 121.3859 114.6028 121.8749 123.521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.5811 116.7709 -121.8844 20.8955 145.4964 -94.8673 -21.8553 -139.3182 98.0581 34.3578 -84.7674 155.0602 -175.4896 -0.5094 92.883 -145.3052 -26.8949 -81.0781 40.7337 159.1441 0.5491 -179.4797 175.1105 -4.9183 0.3186 -179.2736 -0.3278 179.7026 -0.0043 179.5804 -57.929 -178.6571 61.3747 57.9353 -62.7928 177.239 -178.7035 60.5685 -59.3998 168.2038 -12.7219 50.1739 -130.7518 -71.4283 107.646 -32.9456 85.2565 -148.8439 -150.8919 -32.6898 93.2098 81.2511 -160.5469 -34.6472 169.5676 48.9498 -66.1558 -76.2328 163.1494 48.0439 51.4707 -69.1472 175.7473 71.2198 -52.7311 -167.5072 -169.3079 66.7412 -48.0349 -52.2663 -176.2171 69.0068 -0.034 179.9569 -179.1263 0.8645 -179.7226 0.6472 -0.5875 179.7823 -66.4782 54.371 173.8519 57.2022 178.0514 -62.4677 172.8279 -66.3229 53.158 179.432 -0.6165 -0.5594 179.3921 0.0126 -179.8092 179.6403 -0.1815 -179.9707 -0.0562 0.078 179.9926 -179.7637 0.3224 0.0576 -179.8563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00215 0.00247 0.00306 0.00374 0.00449 0.00552 0.00726 0.00803 0.01221 0.01701 0.01757 0.02077 0.02339 0.02399 0.02500 0.02716 0.03001 0.03381 0.03447 0.03608 0.03622 0.03788 0.03846 0.04071 0.04206 0.04428 0.04564 0.04596 0.05055 0.05115 0.05212 0.05795 0.05979 0.07141 0.07182 0.07311 0.07518 0.08337 0.08696 0.09146 0.10056 0.10236 0.10656 0.10866 0.11292 0.11566 0.11669 0.11745 0.11836 0.12030 0.12289 0.13468 0.14735 0.14945 0.15423 0.15596 0.15904 0.17446 0.18281 0.19195 0.19845 0.20080 0.20949 0.21317 0.21670 0.23194 0.23448 0.24074 0.24559 0.25209 0.25270 0.25476 0.26175 0.27790 0.28115 0.28643 0.28919 0.30365 0.30758 0.32246 0.32494 0.32849 0.32891 0.33019 0.33100 0.33146 0.33384 0.33914 0.34085 0.34644 0.34745 0.35143 0.35896 0.36100 0.36348 0.36514 0.36896 0.37271 0.37828 0.38321 0.39147 0.40403 0.42586 0.44349 0.45332 0.46401 0.49788 0.50285 0.52217 0.55657 Angle between quadratic step and forces= 77.33 degrees. 1 2 0.00047077 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.33924 3.32899 2.67876 2.74491 2.67931 2.71518 2.57108 2.74311 2.54372 2.49612 2.50404 2.57510 2.91513 2.90421 2.87923 2.87539 2.07144 2.07081 2.05616 2.90208 2.06882 2.07170 2.05600 2.05709 2.64874 2.64306 2.89497 2.07240 2.06948 2.63253 2.62740 2.04320 2.06557 2.06961 2.06807 2.62382 2.04386 2.62370 2.04530 2.03761 2.03991 1.91577 1.86980 2.12724 1.91140 2.24062 1.79369 1.79617 1.85946 1.90312 1.91503 1.90020 1.95280 1.93134 1.76986 1.89037 1.88517 2.05594 1.92201 1.92763 1.79220 1.92571 1.87414 1.94866 1.99301 1.92406 2.00546 1.86202 1.89962 1.89820 1.92566 1.86703 1.94218 1.89565 1.88897 1.92802 1.90289 1.90542 2.15924 2.08030 2.04354 2.00979 1.90612 1.87755 1.91506 1.89612 1.85239 2.13659 2.01837 2.12823 2.13485 2.06797 2.08036 1.96054 1.93826 1.93104 1.88196 1.86979 1.87880 2.07201 2.10198 2.10919 2.06907 2.10453 2.10958 1.92328 2.14173 2.21818 2.07532 2.08928 2.11858 2.00020 2.12712 2.15585 -0.01014 2.03804 -2.12728 0.36470 2.53939 -1.65575 -0.38145 -2.43156 1.71144 0.59966 -1.47947 2.70631 -3.06287 -0.00889 1.62111 -2.53605 -0.46940 -1.41508 0.71094 2.77759 0.00958 -3.13251 3.05626 -0.08584 0.00556 -3.12892 -0.00572 3.13640 -0.00007 3.13427 -1.01105 -3.11815 1.07119 1.01116 -1.09594 3.09340 -3.11896 1.05712 -1.03672 2.93571 -0.22204 0.87570 -2.28205 -1.24666 1.87878 -0.57501 1.48801 -2.59782 -2.63356 -0.57055 1.62682 1.41810 -2.80207 -0.60471 2.95951 0.85433 -1.15464 -1.33051 2.84749 0.83852 0.89833 -1.20685 3.06737 1.24302 -0.92033 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-0.57492 1.48810 -2.59771 -2.63348 -0.57047 1.62691 1.41819 -2.80198 -0.60460 2.95952 0.85435 -1.15463 -1.33048 2.84753 0.83856 0.89835 -1.20682 3.06739 1.24288 -0.92046 -2.92368 -2.95513 1.16472 -0.83850 -0.91237 -3.07571 1.20426 -0.00062 3.14080 -3.12633 0.01509 -3.13671 0.01133 -0.01025 3.13779 -1.16046 0.94877 3.03410 0.99816 3.10739 -1.09046 3.01622 -1.15774 0.92759 3.13167 -0.01077 -0.00977 3.13098 0.00022 -3.13827 3.13532 -0.00317 -3.14107 -0.00098 0.00137 3.14147 -3.13747 0.00563 0.00100 -3.13908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.002949 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.915415e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2137.8764510725 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 -0.0467499163 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382302 0.000000 4.594044 6.678051 0.000000 3.051218 6.781288 2.272433 0.000000 4.513661 8.231409 2.847941 2.844956 0.000000 5.790463 8.984747 3.125364 3.871895 1.360558 0.000000 6.085655 10.307213 4.448548 4.116546 2.190737 2.258407 0.000000 3.209095 6.099456 1.417540 1.417832 2.472262 3.319805 4.328401 0.000000 5.213632 7.645479 1.452546 2.312427 3.392529 3.618184 4.330660 2.347753 0.000000 4.279494 7.286484 2.303614 1.436810 3.722830 4.411850 4.615626 2.296698 1.523625 0.000000 6.414972 7.933718 2.411190 3.683680 4.783309 4.751448 5.628675 3.584740 1.521593 2.607472 0.000000 3.444410 6.807160 2.411616 2.409341 1.451591 2.458555 3.602393 1.542621 3.407130 3.540010 4.736038 0.000000 2.782559 4.563470 2.416966 2.448815 3.821930 4.652669 5.805409 1.536843 3.455852 3.208609 4.321229 2.532642 0.000000 7.527066 9.275484 3.809023 4.642364 5.760678 5.653578 6.098217 4.875623 2.577146 3.339277 1.535717 5.966548 5.716190 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7.277189 8.561782 4.337873 5.962801 5.626031 6.395099 5.097528 2.801878 7.777181 2.393171 2.388693 7.995790 1.388463 1.388403 7.394373 0.000000 6.545296 10.165878 4.064960 4.451170 2.095324 1.320890 1.362687 4.267844 4.142336 4.846852 5.261021 3.492469 5.718142 5.847102 6.626065 6.427900 6.698541 7.946281 7.776748 2.102326 8.433083 0.000000 5.719910 8.597371 2.072711 2.738088 3.016378 3.025883 3.479053 2.873872 1.096158 2.161518 2.163799 3.497151 4.229534 2.778726 5.356181 4.724171 3.561413 6.592383 6.082651 3.291771 6.880509 3.271040 0.000000 4.333077 6.683853 2.780620 2.087954 4.651338 5.353640 5.700493 2.762986 2.180422 1.095826 2.738222 4.210409 3.153927 3.478382 3.828221 3.700412 3.217229 4.784189 4.684248 4.900303 5.133432 5.892182 3.063792 0.000000 4.786566 8.228816 3.244089 2.045067 4.102367 4.791681 4.483025 3.196198 2.205450 1.088073 3.181799 4.207900 4.198393 3.447108 4.831390 5.027870 3.112214 6.020984 6.183422 3.896265 6.593220 4.942203 2.422856 1.791576 0.000000 6.948232 8.132373 2.521197 4.318522 4.846886 4.545214 5.762325 3.897161 2.114322 3.479391 1.094772 4.836676 4.615506 2.153671 5.956067 4.334877 3.502653 6.846231 5.474243 5.560107 6.622256 5.139505 2.512175 3.692257 4.115203 0.000000 6.231255 7.154645 2.694323 3.834848 5.370248 5.497443 6.459449 3.689880 2.143473 2.776931 1.096294 5.039094 4.035114 2.174917 5.187720 3.763584 2.797911 5.937430 4.728429 5.975128 5.723662 6.143769 3.059064 2.471286 3.498043 1.760999 0.000000 2.743307 6.705555 3.355024 2.694601 2.073399 3.270208 3.969486 2.176498 4.253500 4.050294 5.635444 1.087988 2.782755 6.826758 2.999373 3.951159 7.262362 4.241576 4.967315 2.732879 5.066374 4.135311 4.366473 4.650464 4.617591 5.838501 5.854554 0.000000 4.090606 6.626150 2.665106 3.341918 2.068997 2.564560 4.230679 2.158608 3.920124 4.328258 5.044560 1.088565 2.751795 6.385125 3.565012 3.355561 7.159630 4.633832 4.469307 3.335743 4.992295 3.803419 4.046047 4.902744 5.102637 4.925202 5.310709 1.773868 0.000000 7.853033 10.041834 4.045170 4.839410 5.502769 5.246866 5.492163 5.110040 2.772058 3.657785 2.160907 5.972383 6.176636 1.096665 7.332955 6.320519 2.164161 8.402084 7.523094 5.634392 8.466724 5.225368 2.522623 4.080410 3.585516 2.521048 3.072588 6.853379 6.413094 0.000000 8.421270 9.654559 4.524188 5.618143 6.642357 6.406574 7.024393 5.704001 3.477628 4.334608 2.138557 6.802734 6.413157 1.095123 7.595612 6.213745 2.149089 8.443708 7.209813 6.997211 8.254760 6.640229 3.713578 4.338765 4.515999 2.374622 2.535395 7.711489 7.101850 1.751985 0.000000 4.916635 4.867593 2.294743 3.826201 4.658831 4.923708 6.582294 2.692529 3.420262 3.934680 3.584351 3.648705 2.137228 5.104335 3.368633 1.081215 5.839441 3.857433 2.137451 5.759387 3.368018 6.084412 4.273352 3.777987 5.017406 3.467352 3.179524 4.345012 3.387724 5.672600 5.480451 0.000000 6.833803 9.375595 4.443708 4.114994 5.911721 6.228444 6.016118 4.951917 3.054036 2.737127 2.931332 6.108618 5.790196 2.194104 6.582529 6.206266 1.093054 7.587179 7.261063 5.778107 7.873770 6.255909 3.260619 2.803069 2.245409 3.936373 3.223450 6.698193 6.834167 2.515449 3.075463 5.937641 0.000000 7.345294 8.801763 4.764550 4.890303 6.894195 7.155833 7.391121 5.434229 3.606543 3.478169 2.822845 6.806900 5.893858 2.179864 6.724270 5.945294 1.095188 7.477635 6.779411 7.040002 7.486584 7.424913 4.182891 3.026773 3.467764 3.767179 2.586708 7.455011 7.365049 3.080384 2.539116 5.610879 1.768395 0.000000 8.494355 10.465159 5.621143 5.751886 7.315274 7.393771 7.306933 6.397163 4.249348 4.333597 3.524110 7.565860 7.166279 2.174056 8.065531 7.327989 1.094377 8.970259 8.306735 7.257775 9.063097 7.368783 4.396692 4.269847 3.980314 4.305194 3.781056 8.264707 8.167246 2.524165 2.448231 6.886451 1.759866 1.767426 0.000000 2.785158 2.861170 5.824937 5.058618 6.630252 7.696310 8.523023 4.743770 6.675337 5.927332 7.450627 5.262759 3.420265 8.718318 2.153346 3.857782 8.693596 1.081566 3.402414 7.230174 2.153521 8.705333 7.472108 5.532650 6.682304 7.871553 6.900603 4.803287 5.441933 9.309262 9.389703 4.938991 8.312987 8.249700 9.747324 0.000000 5.627849 2.880155 4.692615 5.673617 6.805519 7.210653 8.857187 4.685831 5.715163 5.875292 5.704384 5.547495 3.420135 7.117727 3.863466 2.153064 7.620821 3.403283 1.082327 7.890315 2.154333 8.428967 6.661215 5.380179 6.941762 5.653722 4.974171 5.910359 5.191361 7.863196 7.341589 2.468431 7.780284 7.100133 8.642195 4.298565 0.000000 4.188735 8.987035 4.215994 2.897215 2.131507 3.236437 2.154502 3.452338 4.250830 3.862507 5.758232 2.840732 4.696607 6.424773 4.999987 5.928544 6.639787 6.366339 7.126952 1.078259 7.293502 3.160162 3.843600 4.808807 3.761951 6.162702 6.297830 2.693856 3.811211 6.130316 7.460637 6.103041 5.827322 7.136649 7.434128 6.837894 8.060855 0.000000 7.613570 11.046513 4.800714 5.424072 3.136391 2.101408 2.155657 5.204444 4.787099 5.658621 5.696086 4.480896 6.640847 6.128393 7.622753 7.228273 7.093542 8.920896 8.578642 3.144419 9.326107 1.079474 3.834364 6.693308 5.711387 5.441082 6.659713 5.170638 4.656194 5.379077 6.813413 6.768126 6.744794 7.897808 7.657340 9.714248 9.150405 4.173960 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361147 0.1498598 0.1228203 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= 2.23D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.34D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27057958043 -1817.27057958 1 1.811338681438e+03 -8.551472534681e+03 2.785038969990e+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. 12057 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= 2.53D+02 6.59D+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= 4.30D+01 8.36D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.36D-01 5.30D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.87D-03 3.36D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.10D-06 2.70D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.41D-08 1.19D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.05D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.26D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.582 13.797 256.820 -4.353 -40.174 272.247 386.469 16.182 282.378 -5.596 -55.467 321.200 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT132491.400S Tue Sep 14 04:33:18 2021 5.55851910e-01 1.36161274e+00 1.85035504e-01 3.62581833e+02 1.37966103e+01 2.56820229e+02 -4.35317058e+00 -4.01739953e+01 2.72246887e+02 -8.5071 -0.0028 -0.0022 -0.0019 2.3570 7.7987 17.5489 24.8326 32.5776 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 16.9814 24.2737 32.5030 50.3538 54.5868 63.2865 87.1862 120.6467 133.6933 148.7197 168.1736 178.4992 188.8473 195.4373 236.4727 271.6687 287.0602 294.8966 316.6246 349.5256 372.9139 392.3770 403.0186 440.0432 453.8694 463.1438 503.9065 538.8388 573.8060 640.2247 641.2298 670.7717 679.5818 690.5055 716.9319 747.3322 788.1494 793.9157 819.2053 838.9065 841.4883 878.1237 881.5316 887.2595 896.7314 904.7716 919.8289 947.4808 977.7048 986.6007 993.0943 1022.9248 1024.6036 1030.7520 1064.1455 1071.0620 1072.3563 1090.9655 1117.3955 1141.2050 1146.0046 1160.1777 1167.0620 1184.3834 1207.2215 1224.3919 1230.6091 1241.2838 1272.8309 1287.5120 1288.8294 1298.1598 1307.9356 1336.2133 1347.2266 1357.3263 1377.1852 1384.3910 1391.4482 1396.7153 1406.4992 1413.8537 1423.1268 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0.000002154 0.000002576 -0.000001626 0.000002005 0.000004335 0.000003985 0.000001299 0.000004186 0.000005137 -0.000001317 -0.000002079 0.000000482 -0.000001519 -0.000001511 0.000005851 -0.000001504 -0.000002293 0.000002631 -0.000004132 -0.000006459 0.000006759 0.000000817 0.000003936 0.000011273 -0.000002611 -0.000004342 -0.000009994 0.000004133 0.000005744 -0.000013794 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 14-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 CONF194 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 2137.8764510725 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 -0.0467499163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382302 0.000000 4.594044 6.678051 0.000000 3.051218 6.781288 2.272433 0.000000 4.513661 8.231409 2.847941 2.844956 0.000000 5.790463 8.984747 3.125364 3.871895 1.360558 0.000000 6.085655 10.307213 4.448548 4.116546 2.190737 2.258407 0.000000 3.209095 6.099456 1.417540 1.417832 2.472262 3.319805 4.328401 0.000000 5.213632 7.645479 1.452546 2.312427 3.392529 3.618184 4.330660 2.347753 0.000000 4.279494 7.286484 2.303614 1.436810 3.722830 4.411850 4.615626 2.296698 1.523625 0.000000 6.414972 7.933718 2.411190 3.683680 4.783309 4.751448 5.628675 3.584740 1.521593 2.607472 0.000000 3.444410 6.807160 2.411616 2.409341 1.451591 2.458555 3.602393 1.542621 3.407130 3.540010 4.736038 0.000000 2.782559 4.563470 2.416966 2.448815 3.821930 4.652669 5.805409 1.536843 3.455852 3.208609 4.321229 2.532642 0.000000 7.527066 9.275484 3.809023 4.642364 5.760678 5.653578 6.098217 4.875623 2.577146 3.339277 1.535717 5.966548 5.716190 0.000000 1.767050 4.012908 3.740040 3.034850 4.588235 5.630038 6.503331 2.591888 4.620669 3.998429 5.551399 3.247319 1.401652 6.852527 0.000000 4.050341 4.016323 2.714571 3.587214 4.731982 5.264495 6.749729 2.532769 3.837549 3.952493 4.245924 3.504043 1.398649 5.730345 2.388747 0.000000 7.475468 9.432022 4.594101 4.744930 6.428429 6.586139 6.658176 5.342141 3.254326 3.313183 2.589440 6.566115 6.073678 1.531953 6.986553 6.247694 0.000000 2.682126 2.719535 4.847075 4.363848 5.910179 6.885646 7.878991 3.873533 5.763277 5.165905 6.482299 4.514892 2.443601 7.805823 1.393076 2.776223 7.897137 0.000000 4.545742 2.730405 4.096662 4.770391 6.021473 6.583035 8.083977 3.833325 5.148574 5.131586 5.391856 4.703135 2.443062 6.829493 2.781146 1.390358 7.245153 2.421452 0.000000 4.766261 9.125508 3.758774 3.061230 1.346080 2.210575 1.325083 3.288684 3.859669 3.876253 5.317946 2.518981 4.685269 6.018848 5.252884 5.759279 6.469359 6.629049 7.040408 0.000000 3.984987 1.761624 4.968146 5.062876 6.503583 7.277189 8.561782 4.337873 5.962801 5.626031 6.395099 5.097528 2.801878 7.777181 2.393171 2.388693 7.995790 1.388463 1.388403 7.394373 0.000000 6.545296 10.165878 4.064960 4.451170 2.095324 1.320890 1.362687 4.267844 4.142336 4.846852 5.261021 3.492469 5.718142 5.847102 6.626065 6.427900 6.698541 7.946281 7.776748 2.102326 8.433083 0.000000 5.719910 8.597371 2.072711 2.738088 3.016378 3.025883 3.479053 2.873872 1.096158 2.161518 2.163799 3.497151 4.229534 2.778726 5.356181 4.724171 3.561413 6.592383 6.082651 3.291771 6.880509 3.271040 0.000000 4.333077 6.683853 2.780620 2.087954 4.651338 5.353640 5.700493 2.762986 2.180422 1.095826 2.738222 4.210409 3.153927 3.478382 3.828221 3.700412 3.217229 4.784189 4.684248 4.900303 5.133432 5.892182 3.063792 0.000000 4.786566 8.228816 3.244089 2.045067 4.102367 4.791681 4.483025 3.196198 2.205450 1.088073 3.181799 4.207900 4.198393 3.447108 4.831390 5.027870 3.112214 6.020984 6.183422 3.896265 6.593220 4.942203 2.422856 1.791576 0.000000 6.948232 8.132373 2.521197 4.318522 4.846886 4.545214 5.762325 3.897161 2.114322 3.479391 1.094772 4.836676 4.615506 2.153671 5.956067 4.334877 3.502653 6.846231 5.474243 5.560107 6.622256 5.139505 2.512175 3.692257 4.115203 0.000000 6.231255 7.154645 2.694323 3.834848 5.370248 5.497443 6.459449 3.689880 2.143473 2.776931 1.096294 5.039094 4.035114 2.174917 5.187720 3.763584 2.797911 5.937430 4.728429 5.975128 5.723662 6.143769 3.059064 2.471286 3.498043 1.760999 0.000000 2.743307 6.705555 3.355024 2.694601 2.073399 3.270208 3.969486 2.176498 4.253500 4.050294 5.635444 1.087988 2.782755 6.826758 2.999373 3.951159 7.262362 4.241576 4.967315 2.732879 5.066374 4.135311 4.366473 4.650464 4.617591 5.838501 5.854554 0.000000 4.090606 6.626150 2.665106 3.341918 2.068997 2.564560 4.230679 2.158608 3.920124 4.328258 5.044560 1.088565 2.751795 6.385125 3.565012 3.355561 7.159630 4.633832 4.469307 3.335743 4.992295 3.803419 4.046047 4.902744 5.102637 4.925202 5.310709 1.773868 0.000000 7.853033 10.041834 4.045170 4.839410 5.502769 5.246866 5.492163 5.110040 2.772058 3.657785 2.160907 5.972383 6.176636 1.096665 7.332955 6.320519 2.164161 8.402084 7.523094 5.634392 8.466724 5.225368 2.522623 4.080410 3.585516 2.521048 3.072588 6.853379 6.413094 0.000000 8.421270 9.654559 4.524188 5.618143 6.642357 6.406574 7.024393 5.704001 3.477628 4.334608 2.138557 6.802734 6.413157 1.095123 7.595612 6.213745 2.149089 8.443708 7.209813 6.997211 8.254760 6.640229 3.713578 4.338765 4.515999 2.374622 2.535395 7.711489 7.101850 1.751985 0.000000 4.916635 4.867593 2.294743 3.826201 4.658831 4.923708 6.582294 2.692529 3.420262 3.934680 3.584351 3.648705 2.137228 5.104335 3.368633 1.081215 5.839441 3.857433 2.137451 5.759387 3.368018 6.084412 4.273352 3.777987 5.017406 3.467352 3.179524 4.345012 3.387724 5.672600 5.480451 0.000000 6.833803 9.375595 4.443708 4.114994 5.911721 6.228444 6.016118 4.951917 3.054036 2.737127 2.931332 6.108618 5.790196 2.194104 6.582529 6.206266 1.093054 7.587179 7.261063 5.778107 7.873770 6.255909 3.260619 2.803069 2.245409 3.936373 3.223450 6.698193 6.834167 2.515449 3.075463 5.937641 0.000000 7.345294 8.801763 4.764550 4.890303 6.894195 7.155833 7.391121 5.434229 3.606543 3.478169 2.822845 6.806900 5.893858 2.179864 6.724270 5.945294 1.095188 7.477635 6.779411 7.040002 7.486584 7.424913 4.182891 3.026773 3.467764 3.767179 2.586708 7.455011 7.365049 3.080384 2.539116 5.610879 1.768395 0.000000 8.494355 10.465159 5.621143 5.751886 7.315274 7.393771 7.306933 6.397163 4.249348 4.333597 3.524110 7.565860 7.166279 2.174056 8.065531 7.327989 1.094377 8.970259 8.306735 7.257775 9.063097 7.368783 4.396692 4.269847 3.980314 4.305194 3.781056 8.264707 8.167246 2.524165 2.448231 6.886451 1.759866 1.767426 0.000000 2.785158 2.861170 5.824937 5.058618 6.630252 7.696310 8.523023 4.743770 6.675337 5.927332 7.450627 5.262759 3.420265 8.718318 2.153346 3.857782 8.693596 1.081566 3.402414 7.230174 2.153521 8.705333 7.472108 5.532650 6.682304 7.871553 6.900603 4.803287 5.441933 9.309262 9.389703 4.938991 8.312987 8.249700 9.747324 0.000000 5.627849 2.880155 4.692615 5.673617 6.805519 7.210653 8.857187 4.685831 5.715163 5.875292 5.704384 5.547495 3.420135 7.117727 3.863466 2.153064 7.620821 3.403283 1.082327 7.890315 2.154333 8.428967 6.661215 5.380179 6.941762 5.653722 4.974171 5.910359 5.191361 7.863196 7.341589 2.468431 7.780284 7.100133 8.642195 4.298565 0.000000 4.188735 8.987035 4.215994 2.897215 2.131507 3.236437 2.154502 3.452338 4.250830 3.862507 5.758232 2.840732 4.696607 6.424773 4.999987 5.928544 6.639787 6.366339 7.126952 1.078259 7.293502 3.160162 3.843600 4.808807 3.761951 6.162702 6.297830 2.693856 3.811211 6.130316 7.460637 6.103041 5.827322 7.136649 7.434128 6.837894 8.060855 0.000000 7.613570 11.046513 4.800714 5.424072 3.136391 2.101408 2.155657 5.204444 4.787099 5.658621 5.696086 4.480896 6.640847 6.128393 7.622753 7.228273 7.093542 8.920896 8.578642 3.144419 9.326107 1.079474 3.834364 6.693308 5.711387 5.441082 6.659713 5.170638 4.656194 5.379077 6.813413 6.768126 6.744794 7.897808 7.657340 9.714248 9.150405 4.173960 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361147 0.1498598 0.1228203 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= 2.23D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.34D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27057958042 -1817.27057958 1 1.811338681343e+03 -8.551472531453e+03 2.785038966857e+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. PT1212S Tue Sep 14 04:34:46 2021 GINC-DUBNIO PAULAPLA 14-Sep-2021 0 Wavefunction propiconazole_RR CONF194 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2705796 RMSD=4.774e-09 Dipole=-1.1320312,-0.9436286,-0.1589676 Quadrupole=12.4363064,-14.6278165,2.1915101,-3.5133348,-1.9228929,-3.3353969 PG=C01 [X(C15H17Cl2N3O2)] 0 2.0548651958 -0.6887945742 -2.2337927288 0 1.1697717536 -5.5882815466 -0.1890884223 0 -0.804982897 0.6597040898 1.0990824647 0 -0.2085013398 0.9930112894 -1.0681896141 0 1.2662912594 2.5864694891 0.7701938064 0 0.9024219506 3.1308639854 1.9628178293 0 0.8911583528 4.7015660058 0.3401137956 0 0.2283251273 0.428152152 0.1567036358 0 -1.8923777176 1.3863867793 0.4671068016 0 -1.6410000473 1.0845492843 -1.0050131233 0 -3.2030662429 0.9096524226 1.0754362267 0 1.5040421811 1.1625880917 0.6180370411 0 0.4871985112 -1.0815345398 0.0313368657 0 -4.4329270533 1.7500267353 0.7017532113 0 1.2711261643 -1.6552109771 -0.9790985478 0 -0.0655310401 -1.9494357519 0.9786782431 0 -4.902706055 1.6071421973 -0.7493743033 0 1.4822032593 -3.0299933349 -1.0570837645 0 0.131532058 -3.3249282202 0.9309127903 0 1.2460835485 3.5369052925 -0.1827988886 0 0.9054566732 -3.8491042555 -0.0957042354 0 0.6926803737 4.3978067633 1.6536021031 0 -1.7453190785 2.4547382993 0.6634769466 0 -2.0969415644 0.1348044416 -1.3065711904 0 -1.945997638 1.8801540963 -1.6816906353 0 -3.0740284337 0.9383636735 2.162197477 0 -3.3605122408 -0.1395886362 0.7994565747 0 2.3068607371 1.0195885882 -0.1022065507 0 1.8138331439 0.7640814561 1.5825034013 0 -4.2300214335 2.8048127493 0.922951966 0 -5.2513057337 1.4518429968 1.3655591071 0 -0.6712896555 -1.5306024732 1.770298032 0 -4.1770271267 2.0073004932 -1.4621365836 0 -5.0788828205 0.5567017376 -1.0042728417 0 -5.840813598 2.1484447893 -0.9062383955 0 2.0836745865 -3.4476557232 -1.8530588976 0 -0.3122345274 -3.9710088864 1.6772930108 0 1.4916893504 3.3344289939 -1.2130045306 0 0.3949300086 5.1237580053 2.3949540227 Gaussian 16 14-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 CONF194 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 2137.8764510725 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 -0.0467499163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382302 0.000000 4.594044 6.678051 0.000000 3.051218 6.781288 2.272433 0.000000 4.513661 8.231409 2.847941 2.844956 0.000000 5.790463 8.984747 3.125364 3.871895 1.360558 0.000000 6.085655 10.307213 4.448548 4.116546 2.190737 2.258407 0.000000 3.209095 6.099456 1.417540 1.417832 2.472262 3.319805 4.328401 0.000000 5.213632 7.645479 1.452546 2.312427 3.392529 3.618184 4.330660 2.347753 0.000000 4.279494 7.286484 2.303614 1.436810 3.722830 4.411850 4.615626 2.296698 1.523625 0.000000 6.414972 7.933718 2.411190 3.683680 4.783309 4.751448 5.628675 3.584740 1.521593 2.607472 0.000000 3.444410 6.807160 2.411616 2.409341 1.451591 2.458555 3.602393 1.542621 3.407130 3.540010 4.736038 0.000000 2.782559 4.563470 2.416966 2.448815 3.821930 4.652669 5.805409 1.536843 3.455852 3.208609 4.321229 2.532642 0.000000 7.527066 9.275484 3.809023 4.642364 5.760678 5.653578 6.098217 4.875623 2.577146 3.339277 1.535717 5.966548 5.716190 0.000000 1.767050 4.012908 3.740040 3.034850 4.588235 5.630038 6.503331 2.591888 4.620669 3.998429 5.551399 3.247319 1.401652 6.852527 0.000000 4.050341 4.016323 2.714571 3.587214 4.731982 5.264495 6.749729 2.532769 3.837549 3.952493 4.245924 3.504043 1.398649 5.730345 2.388747 0.000000 7.475468 9.432022 4.594101 4.744930 6.428429 6.586139 6.658176 5.342141 3.254326 3.313183 2.589440 6.566115 6.073678 1.531953 6.986553 6.247694 0.000000 2.682126 2.719535 4.847075 4.363848 5.910179 6.885646 7.878991 3.873533 5.763277 5.165905 6.482299 4.514892 2.443601 7.805823 1.393076 2.776223 7.897137 0.000000 4.545742 2.730405 4.096662 4.770391 6.021473 6.583035 8.083977 3.833325 5.148574 5.131586 5.391856 4.703135 2.443062 6.829493 2.781146 1.390358 7.245153 2.421452 0.000000 4.766261 9.125508 3.758774 3.061230 1.346080 2.210575 1.325083 3.288684 3.859669 3.876253 5.317946 2.518981 4.685269 6.018848 5.252884 5.759279 6.469359 6.629049 7.040408 0.000000 3.984987 1.761624 4.968146 5.062876 6.503583 7.277189 8.561782 4.337873 5.962801 5.626031 6.395099 5.097528 2.801878 7.777181 2.393171 2.388693 7.995790 1.388463 1.388403 7.394373 0.000000 6.545296 10.165878 4.064960 4.451170 2.095324 1.320890 1.362687 4.267844 4.142336 4.846852 5.261021 3.492469 5.718142 5.847102 6.626065 6.427900 6.698541 7.946281 7.776748 2.102326 8.433083 0.000000 5.719910 8.597371 2.072711 2.738088 3.016378 3.025883 3.479053 2.873872 1.096158 2.161518 2.163799 3.497151 4.229534 2.778726 5.356181 4.724171 3.561413 6.592383 6.082651 3.291771 6.880509 3.271040 0.000000 4.333077 6.683853 2.780620 2.087954 4.651338 5.353640 5.700493 2.762986 2.180422 1.095826 2.738222 4.210409 3.153927 3.478382 3.828221 3.700412 3.217229 4.784189 4.684248 4.900303 5.133432 5.892182 3.063792 0.000000 4.786566 8.228816 3.244089 2.045067 4.102367 4.791681 4.483025 3.196198 2.205450 1.088073 3.181799 4.207900 4.198393 3.447108 4.831390 5.027870 3.112214 6.020984 6.183422 3.896265 6.593220 4.942203 2.422856 1.791576 0.000000 6.948232 8.132373 2.521197 4.318522 4.846886 4.545214 5.762325 3.897161 2.114322 3.479391 1.094772 4.836676 4.615506 2.153671 5.956067 4.334877 3.502653 6.846231 5.474243 5.560107 6.622256 5.139505 2.512175 3.692257 4.115203 0.000000 6.231255 7.154645 2.694323 3.834848 5.370248 5.497443 6.459449 3.689880 2.143473 2.776931 1.096294 5.039094 4.035114 2.174917 5.187720 3.763584 2.797911 5.937430 4.728429 5.975128 5.723662 6.143769 3.059064 2.471286 3.498043 1.760999 0.000000 2.743307 6.705555 3.355024 2.694601 2.073399 3.270208 3.969486 2.176498 4.253500 4.050294 5.635444 1.087988 2.782755 6.826758 2.999373 3.951159 7.262362 4.241576 4.967315 2.732879 5.066374 4.135311 4.366473 4.650464 4.617591 5.838501 5.854554 0.000000 4.090606 6.626150 2.665106 3.341918 2.068997 2.564560 4.230679 2.158608 3.920124 4.328258 5.044560 1.088565 2.751795 6.385125 3.565012 3.355561 7.159630 4.633832 4.469307 3.335743 4.992295 3.803419 4.046047 4.902744 5.102637 4.925202 5.310709 1.773868 0.000000 7.853033 10.041834 4.045170 4.839410 5.502769 5.246866 5.492163 5.110040 2.772058 3.657785 2.160907 5.972383 6.176636 1.096665 7.332955 6.320519 2.164161 8.402084 7.523094 5.634392 8.466724 5.225368 2.522623 4.080410 3.585516 2.521048 3.072588 6.853379 6.413094 0.000000 8.421270 9.654559 4.524188 5.618143 6.642357 6.406574 7.024393 5.704001 3.477628 4.334608 2.138557 6.802734 6.413157 1.095123 7.595612 6.213745 2.149089 8.443708 7.209813 6.997211 8.254760 6.640229 3.713578 4.338765 4.515999 2.374622 2.535395 7.711489 7.101850 1.751985 0.000000 4.916635 4.867593 2.294743 3.826201 4.658831 4.923708 6.582294 2.692529 3.420262 3.934680 3.584351 3.648705 2.137228 5.104335 3.368633 1.081215 5.839441 3.857433 2.137451 5.759387 3.368018 6.084412 4.273352 3.777987 5.017406 3.467352 3.179524 4.345012 3.387724 5.672600 5.480451 0.000000 6.833803 9.375595 4.443708 4.114994 5.911721 6.228444 6.016118 4.951917 3.054036 2.737127 2.931332 6.108618 5.790196 2.194104 6.582529 6.206266 1.093054 7.587179 7.261063 5.778107 7.873770 6.255909 3.260619 2.803069 2.245409 3.936373 3.223450 6.698193 6.834167 2.515449 3.075463 5.937641 0.000000 7.345294 8.801763 4.764550 4.890303 6.894195 7.155833 7.391121 5.434229 3.606543 3.478169 2.822845 6.806900 5.893858 2.179864 6.724270 5.945294 1.095188 7.477635 6.779411 7.040002 7.486584 7.424913 4.182891 3.026773 3.467764 3.767179 2.586708 7.455011 7.365049 3.080384 2.539116 5.610879 1.768395 0.000000 8.494355 10.465159 5.621143 5.751886 7.315274 7.393771 7.306933 6.397163 4.249348 4.333597 3.524110 7.565860 7.166279 2.174056 8.065531 7.327989 1.094377 8.970259 8.306735 7.257775 9.063097 7.368783 4.396692 4.269847 3.980314 4.305194 3.781056 8.264707 8.167246 2.524165 2.448231 6.886451 1.759866 1.767426 0.000000 2.785158 2.861170 5.824937 5.058618 6.630252 7.696310 8.523023 4.743770 6.675337 5.927332 7.450627 5.262759 3.420265 8.718318 2.153346 3.857782 8.693596 1.081566 3.402414 7.230174 2.153521 8.705333 7.472108 5.532650 6.682304 7.871553 6.900603 4.803287 5.441933 9.309262 9.389703 4.938991 8.312987 8.249700 9.747324 0.000000 5.627849 2.880155 4.692615 5.673617 6.805519 7.210653 8.857187 4.685831 5.715163 5.875292 5.704384 5.547495 3.420135 7.117727 3.863466 2.153064 7.620821 3.403283 1.082327 7.890315 2.154333 8.428967 6.661215 5.380179 6.941762 5.653722 4.974171 5.910359 5.191361 7.863196 7.341589 2.468431 7.780284 7.100133 8.642195 4.298565 0.000000 4.188735 8.987035 4.215994 2.897215 2.131507 3.236437 2.154502 3.452338 4.250830 3.862507 5.758232 2.840732 4.696607 6.424773 4.999987 5.928544 6.639787 6.366339 7.126952 1.078259 7.293502 3.160162 3.843600 4.808807 3.761951 6.162702 6.297830 2.693856 3.811211 6.130316 7.460637 6.103041 5.827322 7.136649 7.434128 6.837894 8.060855 0.000000 7.613570 11.046513 4.800714 5.424072 3.136391 2.101408 2.155657 5.204444 4.787099 5.658621 5.696086 4.480896 6.640847 6.128393 7.622753 7.228273 7.093542 8.920896 8.578642 3.144419 9.326107 1.079474 3.834364 6.693308 5.711387 5.441082 6.659713 5.170638 4.656194 5.379077 6.813413 6.768126 6.744794 7.897808 7.657340 9.714248 9.150405 4.173960 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361147 0.1498598 0.1228203 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= 2.23D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.34D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27057958042 -1817.27057958 1 1.811338681343e+03 -8.551472531453e+03 2.785038966857e+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 5.0141 247.27 0.0038 0.000 87 90 0.26770 88 90 -0.32804 88 91 0.13107 89 90 0.14753 89 91 0.52280 -1817.08631563 2 Singlet-A 5.4531 227.36 0.1319 0.000 86 90 -0.13774 87 90 -0.28231 87 91 -0.11631 88 90 -0.17425 88 91 0.15485 89 90 0.55264 89 91 -0.14296 3 Singlet-A 5.5400 223.80 0.0261 0.000 86 90 0.24391 87 90 0.31551 88 90 0.42291 88 91 0.28751 89 90 0.25467 4 Singlet-A 5.6305 220.20 0.0564 0.000 86 91 0.24167 87 91 0.41075 88 90 -0.14006 88 91 0.44529 89 90 -0.14513 89 91 -0.12832 5 Singlet-A 5.7599 215.25 0.0023 0.000 89 92 0.56669 89 93 0.38085 6 Singlet-A 5.8225 212.94 0.0157 0.000 85 90 -0.29315 86 90 0.55211 87 90 -0.26817 87 91 0.13848 7 Singlet-A 5.9385 208.78 0.0524 0.000 85 91 -0.20608 86 91 0.53936 87 90 -0.15060 87 91 -0.28544 88 90 0.10325 89 91 0.19181 8 Singlet-A 6.0220 205.89 0.0099 0.000 87 92 -0.31394 87 93 -0.22859 88 92 0.45824 88 93 0.29950 9 Singlet-A 6.0280 205.68 0.5782 0.000 85 90 0.37719 85 91 0.13428 87 90 -0.29111 87 91 0.26233 88 90 0.24541 89 90 0.10240 89 91 0.27880 10 Singlet-A 6.0925 203.50 0.2152 0.000 85 90 -0.21251 85 91 0.24309 86 90 -0.12090 86 91 -0.23371 87 90 -0.20012 87 91 -0.23245 88 90 0.14944 88 91 0.32109 89 90 -0.19087 89 91 0.18040 PT56199.300S Tue Sep 14 05:33:36 2021 GINC-DUBNIO PAULAPLA 14-Sep-2021 0 Electronic spectrum propiconazole_RR CONF194 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2705796 RMSD=4.799e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.0548651958 -0.6887945742 -2.2337927288 0 1.1697717536 -5.5882815466 -0.1890884223 0 -0.804982897 0.6597040898 1.0990824647 0 -0.2085013398 0.9930112894 -1.0681896141 0 1.2662912594 2.5864694891 0.7701938064 0 0.9024219506 3.1308639854 1.9628178293 0 0.8911583528 4.7015660058 0.3401137956 0 0.2283251273 0.428152152 0.1567036358 0 -1.8923777176 1.3863867793 0.4671068016 0 -1.6410000473 1.0845492843 -1.0050131233 0 -3.2030662429 0.9096524226 1.0754362267 0 1.5040421811 1.1625880917 0.6180370411 0 0.4871985112 -1.0815345398 0.0313368657 0 -4.4329270533 1.7500267353 0.7017532113 0 1.2711261643 -1.6552109771 -0.9790985478 0 -0.0655310401 -1.9494357519 0.9786782431 0 -4.902706055 1.6071421973 -0.7493743033 0 1.4822032593 -3.0299933349 -1.0570837645 0 0.131532058 -3.3249282202 0.9309127903 0 1.2460835485 3.5369052925 -0.1827988886 0 0.9054566732 -3.8491042555 -0.0957042354 0 0.6926803737 4.3978067633 1.6536021031 0 -1.7453190785 2.4547382993 0.6634769466 0 -2.0969415644 0.1348044416 -1.3065711904 0 -1.945997638 1.8801540963 -1.6816906353 0 -3.0740284337 0.9383636735 2.162197477 0 -3.3605122408 -0.1395886362 0.7994565747 0 2.3068607371 1.0195885882 -0.1022065507 0 1.8138331439 0.7640814561 1.5825034013 0 -4.2300214335 2.8048127493 0.922951966 0 -5.2513057337 1.4518429968 1.3655591071 0 -0.6712896555 -1.5306024732 1.770298032 0 -4.1770271267 2.0073004932 -1.4621365836 0 -5.0788828205 0.5567017376 -1.0042728417 0 -5.840813598 2.1484447893 -0.9062383955 0 2.0836745865 -3.4476557232 -1.8530588976 0 -0.3122345274 -3.9710088864 1.6772930108 0 1.4916893504 3.3344289939 -1.2130045306 0 0.3949300086 5.1237580053 2.3949540227 Gaussian 16 14-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 CONF194 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 2137.8764510725 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 -0.0467499163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382302 0.000000 4.594044 6.678051 0.000000 3.051218 6.781288 2.272433 0.000000 4.513661 8.231409 2.847941 2.844956 0.000000 5.790463 8.984747 3.125364 3.871895 1.360558 0.000000 6.085655 10.307213 4.448548 4.116546 2.190737 2.258407 0.000000 3.209095 6.099456 1.417540 1.417832 2.472262 3.319805 4.328401 0.000000 5.213632 7.645479 1.452546 2.312427 3.392529 3.618184 4.330660 2.347753 0.000000 4.279494 7.286484 2.303614 1.436810 3.722830 4.411850 4.615626 2.296698 1.523625 0.000000 6.414972 7.933718 2.411190 3.683680 4.783309 4.751448 5.628675 3.584740 1.521593 2.607472 0.000000 3.444410 6.807160 2.411616 2.409341 1.451591 2.458555 3.602393 1.542621 3.407130 3.540010 4.736038 0.000000 2.782559 4.563470 2.416966 2.448815 3.821930 4.652669 5.805409 1.536843 3.455852 3.208609 4.321229 2.532642 0.000000 7.527066 9.275484 3.809023 4.642364 5.760678 5.653578 6.098217 4.875623 2.577146 3.339277 1.535717 5.966548 5.716190 0.000000 1.767050 4.012908 3.740040 3.034850 4.588235 5.630038 6.503331 2.591888 4.620669 3.998429 5.551399 3.247319 1.401652 6.852527 0.000000 4.050341 4.016323 2.714571 3.587214 4.731982 5.264495 6.749729 2.532769 3.837549 3.952493 4.245924 3.504043 1.398649 5.730345 2.388747 0.000000 7.475468 9.432022 4.594101 4.744930 6.428429 6.586139 6.658176 5.342141 3.254326 3.313183 2.589440 6.566115 6.073678 1.531953 6.986553 6.247694 0.000000 2.682126 2.719535 4.847075 4.363848 5.910179 6.885646 7.878991 3.873533 5.763277 5.165905 6.482299 4.514892 2.443601 7.805823 1.393076 2.776223 7.897137 0.000000 4.545742 2.730405 4.096662 4.770391 6.021473 6.583035 8.083977 3.833325 5.148574 5.131586 5.391856 4.703135 2.443062 6.829493 2.781146 1.390358 7.245153 2.421452 0.000000 4.766261 9.125508 3.758774 3.061230 1.346080 2.210575 1.325083 3.288684 3.859669 3.876253 5.317946 2.518981 4.685269 6.018848 5.252884 5.759279 6.469359 6.629049 7.040408 0.000000 3.984987 1.761624 4.968146 5.062876 6.503583 7.277189 8.561782 4.337873 5.962801 5.626031 6.395099 5.097528 2.801878 7.777181 2.393171 2.388693 7.995790 1.388463 1.388403 7.394373 0.000000 6.545296 10.165878 4.064960 4.451170 2.095324 1.320890 1.362687 4.267844 4.142336 4.846852 5.261021 3.492469 5.718142 5.847102 6.626065 6.427900 6.698541 7.946281 7.776748 2.102326 8.433083 0.000000 5.719910 8.597371 2.072711 2.738088 3.016378 3.025883 3.479053 2.873872 1.096158 2.161518 2.163799 3.497151 4.229534 2.778726 5.356181 4.724171 3.561413 6.592383 6.082651 3.291771 6.880509 3.271040 0.000000 4.333077 6.683853 2.780620 2.087954 4.651338 5.353640 5.700493 2.762986 2.180422 1.095826 2.738222 4.210409 3.153927 3.478382 3.828221 3.700412 3.217229 4.784189 4.684248 4.900303 5.133432 5.892182 3.063792 0.000000 4.786566 8.228816 3.244089 2.045067 4.102367 4.791681 4.483025 3.196198 2.205450 1.088073 3.181799 4.207900 4.198393 3.447108 4.831390 5.027870 3.112214 6.020984 6.183422 3.896265 6.593220 4.942203 2.422856 1.791576 0.000000 6.948232 8.132373 2.521197 4.318522 4.846886 4.545214 5.762325 3.897161 2.114322 3.479391 1.094772 4.836676 4.615506 2.153671 5.956067 4.334877 3.502653 6.846231 5.474243 5.560107 6.622256 5.139505 2.512175 3.692257 4.115203 0.000000 6.231255 7.154645 2.694323 3.834848 5.370248 5.497443 6.459449 3.689880 2.143473 2.776931 1.096294 5.039094 4.035114 2.174917 5.187720 3.763584 2.797911 5.937430 4.728429 5.975128 5.723662 6.143769 3.059064 2.471286 3.498043 1.760999 0.000000 2.743307 6.705555 3.355024 2.694601 2.073399 3.270208 3.969486 2.176498 4.253500 4.050294 5.635444 1.087988 2.782755 6.826758 2.999373 3.951159 7.262362 4.241576 4.967315 2.732879 5.066374 4.135311 4.366473 4.650464 4.617591 5.838501 5.854554 0.000000 4.090606 6.626150 2.665106 3.341918 2.068997 2.564560 4.230679 2.158608 3.920124 4.328258 5.044560 1.088565 2.751795 6.385125 3.565012 3.355561 7.159630 4.633832 4.469307 3.335743 4.992295 3.803419 4.046047 4.902744 5.102637 4.925202 5.310709 1.773868 0.000000 7.853033 10.041834 4.045170 4.839410 5.502769 5.246866 5.492163 5.110040 2.772058 3.657785 2.160907 5.972383 6.176636 1.096665 7.332955 6.320519 2.164161 8.402084 7.523094 5.634392 8.466724 5.225368 2.522623 4.080410 3.585516 2.521048 3.072588 6.853379 6.413094 0.000000 8.421270 9.654559 4.524188 5.618143 6.642357 6.406574 7.024393 5.704001 3.477628 4.334608 2.138557 6.802734 6.413157 1.095123 7.595612 6.213745 2.149089 8.443708 7.209813 6.997211 8.254760 6.640229 3.713578 4.338765 4.515999 2.374622 2.535395 7.711489 7.101850 1.751985 0.000000 4.916635 4.867593 2.294743 3.826201 4.658831 4.923708 6.582294 2.692529 3.420262 3.934680 3.584351 3.648705 2.137228 5.104335 3.368633 1.081215 5.839441 3.857433 2.137451 5.759387 3.368018 6.084412 4.273352 3.777987 5.017406 3.467352 3.179524 4.345012 3.387724 5.672600 5.480451 0.000000 6.833803 9.375595 4.443708 4.114994 5.911721 6.228444 6.016118 4.951917 3.054036 2.737127 2.931332 6.108618 5.790196 2.194104 6.582529 6.206266 1.093054 7.587179 7.261063 5.778107 7.873770 6.255909 3.260619 2.803069 2.245409 3.936373 3.223450 6.698193 6.834167 2.515449 3.075463 5.937641 0.000000 7.345294 8.801763 4.764550 4.890303 6.894195 7.155833 7.391121 5.434229 3.606543 3.478169 2.822845 6.806900 5.893858 2.179864 6.724270 5.945294 1.095188 7.477635 6.779411 7.040002 7.486584 7.424913 4.182891 3.026773 3.467764 3.767179 2.586708 7.455011 7.365049 3.080384 2.539116 5.610879 1.768395 0.000000 8.494355 10.465159 5.621143 5.751886 7.315274 7.393771 7.306933 6.397163 4.249348 4.333597 3.524110 7.565860 7.166279 2.174056 8.065531 7.327989 1.094377 8.970259 8.306735 7.257775 9.063097 7.368783 4.396692 4.269847 3.980314 4.305194 3.781056 8.264707 8.167246 2.524165 2.448231 6.886451 1.759866 1.767426 0.000000 2.785158 2.861170 5.824937 5.058618 6.630252 7.696310 8.523023 4.743770 6.675337 5.927332 7.450627 5.262759 3.420265 8.718318 2.153346 3.857782 8.693596 1.081566 3.402414 7.230174 2.153521 8.705333 7.472108 5.532650 6.682304 7.871553 6.900603 4.803287 5.441933 9.309262 9.389703 4.938991 8.312987 8.249700 9.747324 0.000000 5.627849 2.880155 4.692615 5.673617 6.805519 7.210653 8.857187 4.685831 5.715163 5.875292 5.704384 5.547495 3.420135 7.117727 3.863466 2.153064 7.620821 3.403283 1.082327 7.890315 2.154333 8.428967 6.661215 5.380179 6.941762 5.653722 4.974171 5.910359 5.191361 7.863196 7.341589 2.468431 7.780284 7.100133 8.642195 4.298565 0.000000 4.188735 8.987035 4.215994 2.897215 2.131507 3.236437 2.154502 3.452338 4.250830 3.862507 5.758232 2.840732 4.696607 6.424773 4.999987 5.928544 6.639787 6.366339 7.126952 1.078259 7.293502 3.160162 3.843600 4.808807 3.761951 6.162702 6.297830 2.693856 3.811211 6.130316 7.460637 6.103041 5.827322 7.136649 7.434128 6.837894 8.060855 0.000000 7.613570 11.046513 4.800714 5.424072 3.136391 2.101408 2.155657 5.204444 4.787099 5.658621 5.696086 4.480896 6.640847 6.128393 7.622753 7.228273 7.093542 8.920896 8.578642 3.144419 9.326107 1.079474 3.834364 6.693308 5.711387 5.441082 6.659713 5.170638 4.656194 5.379077 6.813413 6.768126 6.744794 7.897808 7.657340 9.714248 9.150405 4.173960 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361147 0.1498598 0.1228203 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= 4.78D-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= 1126 1126 1126 1126 1126 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27511072184 -1817.34088888979 -0.065778167949 -1817.34079651403 0.000092375757 -1817.34135466774 -0.000558153710 -1817.34139143716 -0.000036769417 -1817.34139582995 -0.000004392793 -1817.34139632954 -0.000000499586 -1817.34139636540 -0.000000035859 -1817.34139637083 -0.000000005432 -1817.34139637094 -0.000000000111 -1817.34139637111 -0.000000000167 -1817.34139637122 -0.000000000114 -1817.34139637 12 1.811017967239e+03 -8.551598948421e+03 2.785415281138e+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. PT52800.700S Tue Sep 14 06:28:51 2021 GINC-DUBNIO PAULAPLA 14-Sep-2021 0 Single Point propiconazole_RRCONF194 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3413964 RMSD=5.828e-09 Dipole=-1.1008416,-0.9244182,-0.153171 Quadrupole=12.233415,-14.5925514,2.3591364,-3.3176797,-1.8662905,-3.3392 PG=C01 [X(C15H17Cl2N3O2)] 0 2.0548651958 -0.6887945742 -2.2337927288 0 1.1697717536 -5.5882815466 -0.1890884223 0 -0.804982897 0.6597040898 1.0990824647 0 -0.2085013398 0.9930112894 -1.0681896141 0 1.2662912594 2.5864694891 0.7701938064 0 0.9024219506 3.1308639854 1.9628178293 0 0.8911583528 4.7015660058 0.3401137956 0 0.2283251273 0.428152152 0.1567036358 0 -1.8923777176 1.3863867793 0.4671068016 0 -1.6410000473 1.0845492843 -1.0050131233 0 -3.2030662429 0.9096524226 1.0754362267 0 1.5040421811 1.1625880917 0.6180370411 0 0.4871985112 -1.0815345398 0.0313368657 0 -4.4329270533 1.7500267353 0.7017532113 0 1.2711261643 -1.6552109771 -0.9790985478 0 -0.0655310401 -1.9494357519 0.9786782431 0 -4.902706055 1.6071421973 -0.7493743033 0 1.4822032593 -3.0299933349 -1.0570837645 0 0.131532058 -3.3249282202 0.9309127903 0 1.2460835485 3.5369052925 -0.1827988886 0 0.9054566732 -3.8491042555 -0.0957042354 0 0.6926803737 4.3978067633 1.6536021031 0 -1.7453190785 2.4547382993 0.6634769466 0 -2.0969415644 0.1348044416 -1.3065711904 0 -1.945997638 1.8801540963 -1.6816906353 0 -3.0740284337 0.9383636735 2.162197477 0 -3.3605122408 -0.1395886362 0.7994565747 0 2.3068607371 1.0195885882 -0.1022065507 0 1.8138331439 0.7640814561 1.5825034013 0 -4.2300214335 2.8048127493 0.922951966 0 -5.2513057337 1.4518429968 1.3655591071 0 -0.6712896555 -1.5306024732 1.770298032 0 -4.1770271267 2.0073004932 -1.4621365836 0 -5.0788828205 0.5567017376 -1.0042728417 0 -5.840813598 2.1484447893 -0.9062383955 0 2.0836745865 -3.4476557232 -1.8530588976 0 -0.3122345274 -3.9710088864 1.6772930108 0 1.4916893504 3.3344289939 -1.2130045306 0 0.3949300086 5.1237580053 2.3949540227