Gaussian 16 GINC-BELVIS17 PAULAPLA Optimization difenoconazole_RR CONF57 octanol EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512668/Gau-31422.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512668/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF57 #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 difenoconazole_RR CONF57 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 -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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7351 1.7321 1.3997 1.4261 1.3989 1.4172 1.3599 1.3687 1.3342 1.4392 1.336 1.3079 1.3101 1.3478 1.5408 1.5236 1.518 1.5154 1.0915 1.0903 1.0886 1.0955 1.0903 1.3926 1.3934 1.0914 1.0905 1.091 1.387 1.3821 1.0804 1.3867 1.0819 1.3866 1.0821 1.0792 1.0791 1.3889 1.3858 1.3852 1.0826 1.3865 1.0823 1.3866 1.0814 1.3853 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.9376 108.3683 120.5127 121.8373 109.7968 128.2085 102.6125 102.4623 107.1071 107.1584 112.4498 110.1103 108.6522 111.2727 101.124 112.0809 107.233 114.0806 111.7427 110.1076 111.8951 108.693 108.2198 109.7725 110.5582 107.5799 102.482 111.253 108.7294 111.8009 113.9311 108.5302 123.1812 120.0823 116.6923 112.2641 110.8936 109.879 108.1733 107.8132 107.6565 121.7916 115.9113 122.2892 122.2846 119.5122 118.1999 119.2099 119.5633 121.2254 119.4317 120.3649 120.2035 122.7819 117.1008 120.0657 110.1574 123.1063 126.7327 114.9688 121.7838 123.2466 121.7309 117.5911 120.603 119.6193 121.0401 119.3395 119.8177 120.1552 120.0257 119.6065 119.6777 120.7137 119.4507 119.7823 120.7649 119.504 119.5999 120.8959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -11.4503 -129.584 107.84 28.0832 -93.8219 145.2297 -12.0062 104.1873 -133.7142 28.7598 -90.859 149.6732 -29.4171 153.1963 -50.1145 133.0189 176.2404 0.4483 -81.0557 40.3348 156.8899 93.9036 -144.7059 -28.1508 -0.4616 -179.8152 -175.9113 4.7351 -0.3053 179.3801 0.2514 179.5758 0.0411 -179.6391 -176.8237 62.4107 -56.1187 67.015 -53.7507 -172.2801 -53.5188 -174.2844 67.1861 47.7624 -134.7403 166.1474 -16.3553 -72.4637 105.0335 -33.9358 85.2999 -151.1966 86.5623 -154.202 -30.6985 -147.7313 -28.4956 95.0079 66.1074 -55.0251 -173.9234 -48.0566 -169.1892 71.9126 -174.6193 64.2481 -54.6502 -0.0212 178.9105 -177.5973 1.3344 -179.3351 1.3361 -1.6795 178.9917 179.0443 -0.5353 0.0538 -179.5258 0.627 -179.4276 179.9642 -0.0904 -178.4859 -1.174 1.0865 178.3984 178.3072 0.8459 -1.6383 -179.0997 -177.3649 2.2749 -0.5915 179.0483 176.8155 -2.7533 -0.0882 -179.657 0.604 -179.9259 -179.042 0.4281 0.746 -179.7729 -179.6846 -0.2035 179.8606 0.0575 0.3961 -179.407 179.4616 -0.7355 -0.0143 179.7886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2764.0372589651 44 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= 712 RedAO= T EigKep= 1.28D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.55D-07 NBFU= 709 Berny optimization. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00414 0.00551 0.00594 0.00843 0.00965 0.01183 0.01611 0.01780 0.02088 0.02216 0.02245 0.02251 0.02254 0.02262 0.02264 0.02272 0.02275 0.02275 0.02276 0.02281 0.02292 0.02308 0.02384 0.02491 0.02634 0.02658 0.03174 0.03352 0.03659 0.03907 0.05054 0.05356 0.05439 0.05521 0.05717 0.05828 0.06123 0.06630 0.06904 0.07696 0.08737 0.09526 0.10209 0.11170 0.12002 0.12992 0.14818 0.15412 0.15850 0.15880 0.15944 0.15981 0.15998 0.16004 0.16006 0.16027 0.16035 0.16049 0.16124 0.17092 0.19172 0.19733 0.22018 0.22220 0.22492 0.23113 0.23258 0.23494 0.23691 0.24405 0.24724 0.24905 0.24991 0.25587 0.26205 0.27126 0.27626 0.28927 0.29769 0.30774 0.31305 0.32287 0.32878 0.34183 0.34614 0.34666 0.34725 0.34756 0.34766 0.34805 0.35174 0.35693 0.35731 0.35751 0.35827 0.35839 0.35871 0.35993 0.36102 0.36164 0.37682 0.39415 0.40079 0.40474 0.41437 0.43498 0.43509 0.43627 0.44410 0.45172 0.46859 0.47717 0.47905 0.48106 0.48178 0.48260 0.49028 0.50872 0.51841 0.53053 0.53950 0.54576 0.58623 0.61250 0.66404 -1.86111928e-07 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 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34540 3.33877 2.69300 2.74062 2.68340 2.71571 2.60210 2.62802 2.57046 2.74450 2.54422 2.49691 2.50341 2.57363 2.92551 2.89237 2.87710 2.87305 2.06204 2.05882 2.05580 2.06945 2.05947 2.64338 2.64845 2.06571 2.06496 2.06760 2.63217 2.61993 2.04298 2.63007 2.04298 2.63159 2.04684 2.03883 2.03998 2.63140 2.62530 2.62991 2.04736 2.63412 2.04695 2.63163 2.04587 2.62804 2.04593 1.89674 1.88210 2.09032 2.12973 1.91084 2.23935 1.79320 1.79545 1.86131 1.85082 1.96907 1.91850 1.89661 1.96445 1.76284 1.94199 1.85468 1.99807 1.95447 1.93937 1.96842 1.90011 1.88733 1.89001 1.91453 1.90259 1.78856 1.92622 1.88160 1.94928 1.99349 1.91919 2.16407 2.08305 2.03510 1.93606 1.92253 1.91829 1.89621 1.89678 1.89316 2.13233 2.01457 2.13623 2.13528 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-0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00005 -0.00003 0.00006 0.00003 0.00005 0.00003 3.34541 3.33878 2.69300 2.74062 2.68341 2.71572 2.60210 2.62803 2.57047 2.74450 2.54422 2.49690 2.50341 2.57363 2.92551 2.89237 2.87709 2.87305 2.06204 2.05882 2.05581 2.06945 2.05947 2.64339 2.64845 2.06571 2.06496 2.06760 2.63218 2.61993 2.04298 2.63007 2.04298 2.63159 2.04684 2.03883 2.03998 2.63140 2.62529 2.62991 2.04736 2.63412 2.04695 2.63163 2.04587 2.62804 2.04593 1.89673 1.88211 2.09028 2.12973 1.91084 2.23936 1.79321 1.79544 1.86131 1.85083 1.96910 1.91850 1.89661 1.96444 1.76283 1.94200 1.85467 1.99808 1.95448 1.93936 1.96841 1.90010 1.88734 1.89000 1.91454 1.90259 1.78856 1.92622 1.88160 1.94927 1.99351 1.91919 2.16408 2.08304 2.03509 1.93608 1.92254 1.91828 1.89621 1.89677 1.89316 2.13234 2.01456 2.13623 2.13528 2.06830 2.07958 2.07708 2.09581 2.11028 2.08189 2.11411 2.08718 2.14699 2.03500 2.10045 1.92412 2.14163 2.21743 2.00113 2.12675 2.15528 2.10267 2.06192 2.11694 2.08462 2.09397 2.10459 2.08581 2.08851 2.10887 2.07820 2.10072 2.10424 2.07724 2.10028 2.10566 2.07868 2.08098 2.12352 -0.17327 -2.21760 1.90761 0.49455 -1.63331 2.53657 -0.25252 1.74644 -2.37991 0.55118 -1.52690 2.65992 -0.33812 2.84502 -1.14291 2.05971 3.06910 0.00748 -1.40617 0.69195 2.75678 1.63930 -2.54576 -0.48094 -0.00838 3.13338 -3.06355 0.07821 -0.00437 3.13043 0.00528 -3.13649 -0.00043 -3.13511 -3.04613 1.13314 -0.94138 1.23143 -0.87249 -2.94701 -0.88524 -2.98916 1.21951 0.86827 -2.32231 2.92857 -0.26201 -1.22550 1.86710 -0.62491 1.43691 -2.65463 1.46321 -2.75815 -0.56651 -2.59220 -0.53038 1.66126 1.12432 -0.97582 -3.06082 -0.86047 -2.96061 1.23757 -3.09592 1.08712 -0.99788 -0.00924 3.12010 -3.10308 0.02626 -3.12051 0.02929 -0.02434 3.12546 3.12108 -0.01397 -0.00903 3.13911 0.00523 -3.13645 3.13856 -0.00312 -3.11001 -0.01147 0.02499 3.12353 3.11454 0.01332 -0.02697 -3.12819 -3.08553 0.05860 -0.00692 3.13721 3.08014 -0.05919 0.00010 -3.13923 0.00719 3.14131 -3.13696 -0.00284 0.00626 -3.13949 -3.13762 -0.00019 3.13894 -0.00081 0.00484 -3.13491 3.13747 -0.00597 0.00005 3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.001251 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.826055e-08 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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7703 1.7668 1.4251 1.4503 1.42 1.4371 1.377 1.3907 1.3602 1.4523 1.3463 1.3213 1.3247 1.3619 1.5481 1.5306 1.5225 1.5204 1.0912 1.0895 1.0879 1.0951 1.0898 1.3988 1.4015 1.0931 1.0927 1.0941 1.3929 1.3864 1.0811 1.3918 1.0811 1.3926 1.0831 1.0789 1.0795 1.3925 1.3892 1.3917 1.0834 1.3939 1.0832 1.3926 1.0826 1.3907 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.6752 107.8365 119.7666 122.0245 109.4833 128.3055 102.743 102.8715 106.6454 106.0443 112.8197 109.9222 108.668 112.5547 101.0032 111.2676 106.2653 114.4812 111.9829 111.1179 112.7819 108.8682 108.1363 108.2894 109.6946 109.0104 102.477 110.3644 107.8075 111.6855 114.2186 109.9618 123.992 119.3499 116.6025 110.9283 110.1531 109.9096 108.6449 108.6773 108.4702 122.1735 115.4264 122.3967 122.3425 118.5045 119.1513 119.0078 120.0811 120.9101 119.2835 121.1299 119.5867 123.0139 116.5963 120.3468 110.2436 122.7065 127.0499 114.6565 121.8538 123.4884 120.4763 118.1372 121.2915 119.4396 119.9762 120.584 119.5082 119.6626 120.8291 119.0725 120.3617 120.5644 119.0174 120.3372 120.645 119.1004 119.231 121.6685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -9.9196 -127.0516 109.306 28.3292 -93.5876 145.3279 -14.4742 100.057 -136.3639 31.5823 -87.4836 152.4034 -19.3791 163.0017 -65.4623 118.0351 175.8466 0.4273 -80.5668 39.6474 157.9532 93.9275 -145.8583 -27.5525 -0.4803 179.5298 -175.5304 4.4797 -0.2482 179.3605 0.304 -179.7066 -0.027 -179.6285 -174.5331 64.9209 -53.9406 70.5528 -49.9933 -168.8547 -50.7248 -171.2709 69.8677 49.7509 -133.0546 167.7975 -15.008 -70.2121 106.9824 -35.8026 82.3319 -152.0965 83.8377 -158.0278 -32.4562 -148.5205 -30.3859 95.1857 64.4183 -55.9102 -175.3723 -49.3021 -169.6306 70.9073 -177.3834 62.2881 -57.174 -0.5292 178.7702 -177.7943 1.5051 -178.7935 1.6767 -1.3948 179.0754 178.8259 -0.7988 -0.5175 179.8578 0.2993 -179.7052 179.8261 -0.1784 -178.1904 -0.6574 1.4311 178.9641 178.4502 0.7636 -1.5454 -179.232 -176.7899 3.356 -0.3992 179.7467 176.4812 -3.3906 0.0086 -179.8632 0.4122 179.9844 -179.7347 -0.1625 0.3583 -179.8805 -179.7715 -0.0102 179.8515 -0.0443 0.2802 -179.6156 179.7605 -0.3438 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0534527535 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.107597 0.000000 2.959437 10.331369 0.000000 4.504819 11.156271 2.251152 0.000000 5.061463 5.855808 6.395213 6.244643 0.000000 4.240789 11.196308 3.652429 2.946958 6.165471 0.000000 5.495350 12.202957 4.429272 3.073310 6.858863 1.334245 0.000000 5.556089 11.255141 5.651325 4.678919 5.969734 2.169690 2.239525 0.000000 3.146852 10.280341 1.399654 1.398851 5.688559 2.469671 3.195349 4.360892 0.000000 4.246422 11.033750 1.426121 2.289730 7.106774 4.615886 5.081986 6.602545 2.299665 0.000000 3.412386 11.002435 2.367630 2.411041 6.401682 1.439179 2.424316 3.568692 1.540832 3.447727 0.000000 5.110899 11.901926 2.274550 1.417215 7.356616 4.093127 4.169977 5.987807 2.283578 1.518026 3.240093 0.000000 2.737831 8.928096 2.430865 2.375168 4.166326 2.909113 3.745173 4.175602 1.523604 3.307711 2.529625 3.466724 0.000000 4.558432 10.237164 2.440333 3.092879 6.644364 5.605348 6.087964 7.378947 3.158361 1.515436 4.577757 2.545237 3.553630 0.000000 1.735113 7.801503 2.993069 3.685714 3.657820 3.683763 4.762354 4.718623 2.565723 4.078592 3.241019 4.611250 1.392553 4.158986 0.000000 3.999216 8.960655 3.594636 2.696203 3.610788 3.382717 3.837428 4.085008 2.528102 4.122187 3.485390 3.929996 1.393422 4.114968 2.371517 0.000000 2.652881 6.601899 4.328257 4.795527 2.411305 4.658044 5.662496 5.167210 3.846543 5.289051 4.497230 5.793352 2.434471 5.093939 1.387028 2.760509 0.000000 4.491213 7.955756 4.763905 4.068848 2.343049 4.420616 4.899471 4.591699 3.816639 5.316184 4.676469 5.253594 2.430833 5.049580 2.758415 1.382061 2.402555 0.000000 3.954982 6.693834 5.056017 4.941591 1.359881 4.970496 5.721235 5.114625 4.330969 5.805800 5.090936 6.053444 2.807856 5.471653 2.392526 2.390822 1.386730 1.386583 0.000000 4.304518 10.594854 4.559412 4.016972 5.589330 1.336010 2.184626 1.310088 3.378865 5.655818 2.496940 5.273406 3.248629 6.470681 3.662436 3.553563 4.310604 4.219751 4.563584 0.000000 6.104573 12.188722 5.512084 4.140331 6.706437 2.062266 1.307913 1.347806 4.195464 6.237554 3.449352 5.354870 4.355577 7.110865 5.227139 4.182738 5.866880 4.948190 5.746724 2.072437 0.000000 5.317711 4.488774 7.032810 7.232467 1.368680 7.199724 8.018854 7.109349 6.542693 7.764738 7.278032 8.232975 5.038268 7.178258 4.234279 4.727833 2.868145 3.567809 2.369087 6.609883 7.922590 0.000000 5.256453 3.987910 6.873348 7.333375 2.408728 7.730743 8.598648 7.984276 6.639558 7.470807 7.561260 8.137885 5.221030 6.684857 4.361791 5.074662 3.153462 4.093998 2.962263 7.332951 8.692113 1.388924 0.000000 6.174719 3.987865 8.181118 8.404204 2.355995 8.009665 8.848896 7.641099 7.648269 9.015798 8.206637 9.468567 6.152084 8.506366 5.262277 5.863644 3.878063 4.675545 3.484208 7.234779 8.601320 1.385807 2.410255 0.000000 6.062398 2.699728 7.905233 8.580872 3.661762 8.945236 9.880107 9.209201 7.814408 8.506537 8.703223 9.306437 6.450425 7.663155 5.463807 6.420895 4.294251 5.474175 4.297292 8.514222 9.979954 2.397809 1.385163 2.779067 0.000000 6.884683 2.699866 9.073326 9.517948 3.629295 9.195146 10.105178 8.919983 8.695056 9.897658 9.277983 10.495656 7.231482 9.300119 6.214865 7.065359 4.859395 5.924548 4.676924 8.437827 9.906922 2.398666 2.782318 1.386484 2.411301 0.000000 6.821633 1.732070 8.938242 9.584775 4.123900 9.603979 10.559818 9.619764 8.756309 9.658519 9.488754 10.411661 7.347902 8.915970 6.288195 7.291897 5.017970 6.245995 4.991447 9.002255 10.521366 2.756708 2.395685 2.393726 1.386649 1.385255 0.000000 4.743787 11.708661 2.036574 3.206581 8.090503 5.300161 5.769281 7.387477 3.156515 1.091539 4.012109 2.173358 4.277710 2.150664 4.907647 5.187438 6.156688 6.377944 6.791224 6.395184 6.992001 8.672167 8.304023 9.905098 9.253828 10.721110 10.415119 0.000000 4.232606 12.015234 2.639064 2.626677 7.456899 2.065377 2.603652 4.191633 2.167838 3.447080 1.090294 3.065437 3.468587 4.801750 4.246908 4.363625 5.546341 5.634587 6.133843 3.282776 3.801169 8.338398 8.568382 9.289536 9.699000 10.350193 10.523651 3.781368 0.000000 2.750571 10.580673 2.600895 3.346266 6.409227 2.058160 3.267610 3.900919 2.176532 3.914483 1.088614 4.061745 2.839455 4.980499 3.062443 3.998923 4.301047 5.018210 5.141568 2.654770 4.097392 7.132922 7.396234 7.968666 8.432440 8.948603 9.145610 4.353669 1.758067 0.000000 5.611283 12.812366 2.756716 2.081856 8.246155 4.148105 4.099296 6.123127 2.816218 2.177080 3.280604 1.095481 4.212281 3.456969 5.321346 4.762661 6.583069 6.128503 6.919650 5.439890 5.370546 9.142953 9.099010 10.332951 10.258316 11.373489 11.328149 2.382253 2.743925 4.107953 0.000000 5.983143 12.259706 3.223762 2.046869 7.653344 4.904609 4.788378 6.618422 3.173498 2.199094 4.226933 1.090333 4.101333 2.680587 5.302378 4.259575 6.352600 5.493379 6.423973 6.043418 5.889068 8.558760 8.420061 9.842680 9.605834 10.878882 10.761926 2.790910 4.077096 5.095607 1.774290 0.000000 4.556289 9.708301 2.786019 2.862407 5.782836 5.367950 5.797028 6.914061 3.038697 2.177412 4.569972 2.750223 3.048202 1.091441 3.754290 3.300721 4.510447 4.127209 4.658473 6.110522 6.684755 6.402038 5.984833 7.754645 7.061093 8.616681 8.303173 3.072754 4.970028 5.051170 3.812217 2.742334 0.000000 4.189917 9.592593 2.682639 3.914976 6.590538 6.088092 6.752769 7.851421 3.628430 2.159712 4.973351 3.478723 3.828884 1.090465 4.064673 4.557987 4.916878 5.329413 5.478713 6.837089 7.741881 6.925203 6.280662 8.224602 7.115985 8.884792 8.382712 2.525399 5.278787 5.152509 4.303260 3.747401 1.767137 0.000000 5.631044 10.993439 3.371031 3.740044 7.511817 6.466389 6.803191 8.248924 4.080356 2.147337 5.458508 2.892989 4.561777 1.090950 5.233651 4.969538 6.118011 5.882370 6.394931 7.407116 7.860005 8.040367 7.477200 9.394949 8.417712 10.163853 9.716899 2.449781 5.543164 5.935918 3.704491 2.675401 1.763498 1.760950 0.000000 4.876108 9.933250 3.870186 2.319325 4.460236 3.414904 3.486828 4.111703 2.715908 4.128577 3.643690 3.560671 2.142901 4.210030 3.358490 1.080381 3.840674 2.118607 3.360032 3.805464 3.877130 5.648746 6.000337 6.777653 7.362469 8.012028 8.254889 5.197343 4.334368 4.394725 4.354427 3.709582 3.385388 4.876177 4.904311 0.000000 2.749770 5.796394 5.004238 5.764001 2.692799 5.447063 6.543100 5.881260 4.703970 6.028642 5.229136 6.687217 3.404037 5.799581 2.138932 3.842080 1.081872 3.390713 2.156144 4.987598 6.709179 2.643200 2.841607 3.428972 3.723866 4.199497 4.309248 6.800403 6.266357 4.838546 7.444954 7.291209 5.314079 5.446802 6.826255 4.922292 0.000000 5.573107 8.277957 5.675698 4.672531 2.565471 5.096964 5.348177 4.970880 4.671210 6.078851 5.516479 5.847726 3.406731 5.732960 3.840506 2.143147 3.384349 1.082114 2.145517 4.861133 5.238996 3.859680 4.482610 4.877374 5.852666 6.160733 6.561650 7.163342 6.420120 5.957605 6.728886 5.924278 4.726686 6.101544 6.448412 2.439679 4.289094 0.000000 3.676644 9.818811 4.627862 4.554293 5.205464 2.127109 3.211652 2.138261 3.631144 5.875911 2.825987 5.763425 3.262487 6.600120 3.241238 3.766453 3.766774 4.235885 4.239417 1.079191 3.130931 6.066678 6.788699 6.596928 7.876451 7.720958 8.285875 6.585517 3.730874 2.575295 6.000436 6.594207 6.266335 6.797350 7.610496 4.286014 4.260638 4.997408 0.000000 7.161688 12.985864 6.422983 4.825486 7.368413 3.102243 2.088510 2.139109 5.100088 7.014069 4.436531 5.977077 5.267083 7.860748 6.205515 4.906480 6.772936 5.592420 6.501796 3.114095 1.079100 8.640692 9.462303 9.289086 10.775328 10.628536 11.296444 7.768041 4.665672 5.142625 5.945820 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5.008647 9.192213 10.663722 3.377305 2.138085 3.860462 1.081403 3.392856 2.150346 9.215609 10.062550 8.845192 10.429422 9.726574 7.071013 6.940455 8.259473 7.845995 4.343438 6.516438 8.568409 11.482662 2.451056 4.942720 0.000000 7.698961 2.852863 10.007113 10.443190 4.494073 9.916835 10.826586 9.479441 9.592978 10.886945 10.074077 11.463021 8.135901 10.340230 7.100658 7.966740 5.753394 6.810467 5.579257 9.062393 10.538958 3.377811 3.863697 2.140370 3.393413 1.081386 2.149611 11.704769 11.153436 9.701424 12.313459 11.872415 9.662079 9.923606 11.220698 8.904938 5.053124 7.002984 8.308767 11.234041 4.946151 2.465172 4.289782 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 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2.415518 0.000000 3.990742 6.743180 5.103836 4.959690 1.376972 5.001764 5.711945 5.147558 4.347023 5.883845 5.137686 6.118065 2.817504 5.554438 2.399438 2.397937 1.391772 1.392576 0.000000 4.227997 10.368434 4.592278 4.114762 5.668523 1.346346 2.210091 1.324745 3.419207 5.720926 2.519116 5.343260 3.307504 6.548941 3.648613 3.693983 4.316966 4.350439 4.629857 0.000000 6.079019 11.976383 5.589166 4.253351 6.693893 2.094986 1.321307 1.361906 4.254776 6.340657 3.493950 5.463676 4.395830 7.210478 5.208055 4.265122 5.836360 4.994964 5.738866 2.100846 0.000000 5.313612 4.519604 7.122758 7.302052 1.390687 7.177211 7.968524 7.023191 6.584933 7.926231 7.306275 8.372363 5.071090 7.387611 4.238035 4.778363 2.854090 3.622667 2.394049 6.570488 7.835902 0.000000 5.408070 4.023939 7.138565 7.574201 2.416055 7.865725 8.716568 8.031678 6.853081 7.816619 7.754146 8.462426 5.408468 7.074947 4.519456 5.252227 3.263402 4.237156 3.067402 7.428306 8.760090 1.392478 0.000000 5.986870 4.025487 8.122142 8.329621 2.384581 7.765380 8.580244 7.303221 7.528068 9.052851 8.035514 9.469620 6.038059 8.633298 5.110634 5.800499 3.736488 4.651651 3.428691 6.951459 8.280005 1.389247 2.424568 0.000000 6.152977 2.730231 8.158126 8.816616 3.680312 9.012571 9.943460 9.161156 8.003389 8.870511 8.845174 9.642141 6.608177 8.102626 5.577328 6.583223 4.358534 5.608452 4.380432 8.515446 9.976409 2.404321 1.391687 2.798188 0.000000 6.675852 2.730457 9.039280 9.479865 3.661578 8.930974 9.829289 8.533568 8.595472 9.984746 9.099825 10.544160 7.139147 9.501223 6.073453 7.033451 4.729650 5.931589 4.644907 8.107979 9.561655 2.404298 2.799158 1.393917 2.430416 0.000000 6.733844 1.766803 9.037342 9.677917 4.142074 9.479209 10.432034 9.367875 8.788226 9.884668 9.448858 10.603146 7.367279 9.247252 6.255754 7.349312 4.967966 6.310892 5.007509 8.803205 10.320111 2.752802 2.399916 2.399522 1.392599 1.390700 0.000000 4.867343 11.987025 2.044615 3.230851 8.181096 5.330190 5.846172 7.452793 3.184317 1.091185 4.001026 2.180011 4.323433 2.167390 4.990591 5.216250 6.245596 6.424873 6.862329 6.428245 7.082934 8.826111 8.648060 9.929285 9.619797 10.794406 10.636240 0.000000 4.308236 12.003237 2.638341 2.590744 7.501076 2.078370 2.634839 4.229279 2.154582 3.410974 1.089482 2.977667 3.477724 4.767129 4.282055 4.365054 5.588373 5.646512 6.160320 3.308673 3.845114 8.363322 8.766044 9.119431 9.857641 10.180328 10.499934 3.741284 0.000000 2.779505 10.520893 2.569634 3.356751 6.520327 2.067937 3.304603 3.933535 2.171475 3.888652 1.087884 4.019004 2.882628 4.971454 3.115448 4.067396 4.379443 5.104151 5.228301 2.672361 4.141970 7.183691 7.596552 7.815556 8.567694 8.769923 9.096233 4.295226 1.772743 0.000000 5.658411 12.972005 2.744630 2.088014 8.283457 4.125612 4.131083 6.156932 2.799275 2.179316 3.196880 1.095105 4.217580 3.478605 5.340829 4.767250 6.609640 6.142784 6.940967 5.433289 5.429642 9.223430 9.374847 10.251393 10.536073 11.330258 11.441268 2.395412 2.592071 3.990242 0.000000 6.108900 12.604311 3.249855 2.052047 7.756641 4.954826 4.858006 6.742463 3.202084 2.206135 4.211289 1.089826 4.166595 2.709131 5.394308 4.309458 6.453515 5.560308 6.512662 6.133601 6.006805 8.748680 8.794869 9.913805 10.010616 11.013208 11.038024 2.801518 3.977895 5.061002 1.789375 0.000000 4.656427 10.102229 2.759648 2.817289 5.857017 5.389171 5.829540 6.992540 3.012280 2.166489 4.544789 2.752776 3.054219 1.093125 3.811536 3.283157 4.582164 4.143687 4.712281 6.167286 6.752033 6.595107 6.354655 7.872961 7.478755 8.812104 8.620612 3.076233 4.896470 5.015813 3.814712 2.781933 0.000000 4.355004 10.035059 2.682366 3.913810 6.714251 6.137372 6.822784 7.940875 3.648513 2.156453 4.987613 3.486853 3.881170 1.092731 4.181226 4.583367 5.046727 5.386380 5.580122 6.906146 7.833617 7.159238 6.692772 8.387383 7.584551 9.122776 8.748070 2.522155 5.258010 5.146515 4.310280 3.772788 1.775597 0.000000 5.792994 11.475151 3.392342 3.724855 7.604070 6.516462 6.870784 8.350330 4.101210 2.154420 5.464738 2.900961 4.606234 1.094128 5.335397 4.973553 6.226034 5.911289 6.470209 7.484537 7.958345 8.264672 7.885980 9.552322 8.900042 10.412519 10.102575 2.487026 5.499053 5.923031 3.742780 2.689164 1.777093 1.774466 0.000000 4.915695 10.061559 3.858797 2.280795 4.488087 3.512759 3.557833 4.310919 2.695336 4.112258 3.670544 3.555444 2.139889 4.170884 3.363649 1.081100 3.855023 2.133338 3.374924 3.983091 4.020025 5.718178 6.191857 6.741417 7.548420 8.010027 8.341775 5.181424 4.302659 4.440207 4.333165 3.713390 3.316965 4.846892 4.847233 0.000000 2.775337 5.697393 5.074852 5.805313 2.707022 5.442927 6.521660 5.819797 4.735094 6.141551 5.277953 6.772188 3.418333 5.927827 2.149056 3.854937 1.081099 3.399981 2.156769 4.963184 6.655965 2.581990 2.883536 3.244458 3.713246 4.007201 4.185613 6.906148 6.324646 4.923511 7.478312 7.400728 5.400130 5.601129 6.957340 4.936020 0.000000 5.620893 8.407199 5.711517 4.679389 2.560406 5.183854 5.381819 5.131001 4.687577 6.125881 5.574913 5.898087 3.424396 5.765385 3.853981 2.155919 3.392917 1.083139 2.145210 5.027375 5.316853 3.918496 4.596069 4.896777 5.975985 6.212476 6.647558 7.207799 6.433973 6.052286 6.752949 5.992298 4.738737 6.146415 6.462407 2.473052 4.291024 0.000000 3.564812 9.570010 4.636663 4.637826 5.344271 2.132236 3.236587 2.154362 3.659815 5.920525 2.840140 5.813207 3.331116 6.666548 3.238256 3.928062 3.805622 4.410596 4.356542 1.078901 3.159236 6.055889 6.891260 6.338619 7.868904 7.395290 8.078400 6.589232 3.752056 2.586664 5.966344 6.669871 6.317882 6.855070 7.676380 4.468211 4.262154 5.205719 0.000000 7.135321 12.750648 6.508220 4.941540 7.320995 3.136020 2.101605 2.154658 5.161103 7.128210 4.482667 6.101781 5.299574 7.967588 6.177438 4.971986 6.723718 5.614485 6.468128 3.142968 1.079513 8.526033 9.502430 8.941629 10.747513 10.258355 11.071492 7.876611 4.712586 5.188632 6.033677 6.509387 7.466098 8.666806 8.636490 4.569722 7.566194 5.753032 4.172973 0.000000 5.243975 4.885294 6.572496 6.990126 2.652637 7.680506 8.485042 8.080599 6.375606 7.092104 7.445225 7.770819 4.995797 6.216741 4.266092 4.816652 3.204107 3.921111 2.970714 7.425543 8.662395 2.149496 1.083417 3.401370 2.155203 3.882485 3.388829 7.923975 8.399080 7.374476 8.734488 8.026102 5.486242 5.840535 6.960858 5.692312 3.081737 4.293118 6.984101 9.405423 0.000000 6.254000 4.889835 8.346490 8.368121 2.597614 7.493139 8.231029 6.744314 7.598755 9.332173 7.950679 9.603713 6.135379 9.047356 5.312121 5.818911 4.010799 4.673999 3.597448 6.554061 7.778338 2.143079 3.399521 1.083200 3.881238 2.159606 3.389674 10.236489 9.035306 7.764179 10.325351 10.066776 8.259809 8.900955 9.987510 6.701245 3.657927 4.841112 5.983178 8.372593 4.285086 0.000000 6.551835 2.868353 8.433050 9.236174 4.563251 9.677107 10.629161 10.003211 8.440305 9.042831 9.373205 9.930203 7.124696 8.158195 6.109114 7.168584 5.020739 6.287340 5.130604 9.283074 10.762628 3.389784 2.152207 3.880790 1.082627 3.409241 2.155164 9.724337 10.341335 9.082709 10.847766 10.262943 7.610449 7.542804 8.882944 8.108894 4.393030 6.672865 8.638396 11.558284 2.490154 4.963860 0.000000 7.398755 2.870966 9.892846 10.330671 4.535372 9.538689 10.436203 8.963865 9.411179 10.903597 9.791414 11.435299 7.976945 10.491725 6.892477 7.886718 5.580730 6.790037 5.524928 8.609585 10.071174 3.388971 3.881799 2.153983 3.410119 1.082657 2.154322 11.701504 10.876815 9.414140 12.179063 11.940214 9.814096 10.115578 11.425773 8.855744 4.825445 7.043465 7.859165 10.739908 4.965136 2.495875 4.301244 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3059305 0.0802571 0.0725998 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2733.3247979782 44 44 44 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 -0.0526158098 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 739 A 712 A 712 1142 739 105 105 2734.8359364986 44 44 44 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 -0.0528967194 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 739 A 712 A 712 1142 739 105 105 2741.9152866524 44 44 44 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 -0.0533211956 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 739 A 712 A 712 1142 739 105 105 2738.4570929407 44 44 44 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 -0.0530303007 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 739 A 712 A 712 1142 739 105 105 2741.5931136890 44 44 44 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 -0.0531387946 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 739 A 712 A 712 1142 739 105 105 2740.4493725770 44 44 44 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 -0.0530811221 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 739 A 712 A 712 1142 739 105 105 2740.5182923238 44 44 44 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 -0.0530813439 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 739 A 712 A 712 1142 739 105 105 2740.1720975950 44 44 44 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 -0.0530473721 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 739 A 712 A 712 1142 739 105 105 2740.0773149199 44 44 44 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 -0.0530236424 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 739 A 712 A 712 1142 739 105 105 2739.9865930171 44 44 44 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 -0.0530077403 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 739 A 712 A 712 1142 739 105 105 2740.0354471011 44 44 44 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 -0.0529967505 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 739 A 712 A 712 1142 739 105 105 2740.1603457002 44 44 44 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 -0.0529996701 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 739 A 712 A 712 1142 739 105 105 2740.2342102019 44 44 44 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 -0.0529888961 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 739 A 712 A 712 1142 739 105 105 2740.3664863063 44 44 44 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 -0.0529753449 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 739 A 712 A 712 1142 739 105 105 2740.5833562870 44 44 44 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 -0.0529605920 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 739 A 712 A 712 1142 739 105 105 2740.7189201389 44 44 44 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 -0.0529648614 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 739 A 712 A 712 1142 739 105 105 2741.1843902341 44 44 44 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 -0.0530097525 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 739 A 712 A 712 1142 739 105 105 2742.0109524468 44 44 44 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 -0.0530367721 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 739 A 712 A 712 1142 739 105 105 2741.4769782731 44 44 44 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 -0.0529979585 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 739 A 712 A 712 1142 739 105 105 2741.4706662657 44 44 44 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 -0.0530040670 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 739 A 712 A 712 1142 739 105 105 2741.6389163187 44 44 44 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 -0.0530142103 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 739 A 712 A 712 1142 739 105 105 2741.5470139336 44 44 44 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 -0.0530086651 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 739 A 712 A 712 1142 739 105 105 2741.5241602656 44 44 44 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 -0.0530072879 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= 712 RedAO= T EigKep= 1.18D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.00D-07 NBFU= 709 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37540209609 -2044.62737625057 -0.251974154478 -2044.93301232127 -0.305636070701 -2044.95494776274 -0.021935441463 -2044.96713470523 -0.012186942491 -2044.96755074891 -0.000416043685 -2044.96762215725 -0.000071408339 -2044.96762511935 -0.000002962101 -2044.96762540639 -0.000000287039 -2044.96762545744 -0.000000051052 -2044.96762546023 -0.000000002785 -2044.96762546061 -0.000000000378 -2044.96762546049 0.000000000114 -2044.96762546079 -0.000000000299 -2044.96762546068 0.000000000110 -2044.96762546 15 2.039014779413e+03 -1.033671932034e+04 3.488757411039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.90189797e-01 -1.90241831e+00 -2.94435845e-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 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 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 -0.000395905 -0.002860717 0.015465574 -0.012516001 -0.006954998 0.005627558 -0.001073284 -0.005176849 0.014536493 0.002910332 0.006199909 -0.013154549 -0.002036639 0.007793577 -0.009563375 -0.002865704 -0.007358898 0.009623240 0.016921041 -0.002899588 -0.008012686 -0.007952758 0.012570296 -0.003937069 -0.008228295 0.009457973 0.001822627 0.006540729 -0.009747291 -0.003643646 0.003917996 -0.001948969 0.008553857 0.010816479 -0.006834032 -0.001783346 0.000036535 -0.000686592 -0.001204775 -0.002994759 -0.003430819 -0.002398201 -0.001449939 0.002037981 -0.006025654 0.002768260 0.000948179 -0.004328261 -0.003679089 -0.000274532 0.003597312 0.000587543 0.001442367 -0.004455387 0.007097888 -0.001735724 0.001779656 -0.012497700 -0.003333405 0.011940309 0.004857484 0.012203358 -0.012698629 -0.005962408 -0.003041033 0.003802440 0.003089250 -0.003807172 -0.001650467 -0.000926849 0.004544929 -0.001034120 0.001000198 -0.004966499 0.000329175 -0.003688148 0.003634978 0.001027057 0.006184169 0.003507544 -0.002924932 -0.000150129 0.000713506 0.001014772 0.000220685 -0.001877998 -0.002158326 -0.001067949 -0.001017078 -0.000891038 -0.000488503 0.001519551 0.001362694 -0.001220317 0.000148313 -0.000683000 -0.000327906 0.002474334 -0.000178938 -0.000801825 0.000068446 0.002169452 0.001960834 -0.001239465 -0.000918280 0.001873918 -0.000360100 0.000798118 -0.000413590 -0.000057748 -0.001004423 -0.001551560 0.000146857 -0.000482566 0.000281061 -0.001136134 -0.000036895 0.000321901 0.000273123 -0.000409749 0.001303509 0.001323161 -0.000213278 0.001406016 0.000740929 -0.000453854 -0.000613829 -0.001101221 0.000329707 -0.001192742 0.000097550 0.000465403 0.016921041 0.005183194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97309932564 -2044.97310137252 -0.000002046877 -2044.97310137920 -0.000000006680 -2044.97310139550 -0.000000016295 -2044.97310139574 -0.000000000246 -2044.97310139627 -0.000000000527 -2044.97310139603 0.000000000237 -2044.97310139588 0.000000000154 -2044.97310140 8 2.038179459124e+03 -1.029123438295e+04 3.466614471307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 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) PT296937.200S Tue Jul 13 12:20:46 2021 5.51831530e-01 -1.93355905e+00 -3.02771867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9731014 5.524E-9 1.394E-5 3.342773,-4.3777131,1.0349401,-16.9687518,2.1179547,5.3642472 C01 [X(C19H17Cl2N3O3)] 0.890991 -1.8270614 -0.0531151 0.000005432 -0.000009355 -0.000020735 0.000014226 0.000009654 -0.000009223 -0.000010717 -0.000004023 -0.000008933 0.000006077 0.000011231 -0.000002136 -0.000012258 0.000000488 -0.000006453 0.000000324 -0.000030721 -0.000041258 0.000041690 -0.000003685 0.000053057 -0.000009585 -0.000014471 0.000019849 0.000006974 0.000000525 -0.000003120 0.000000627 -0.000014905 0.000013199 0.000011517 -0.000014215 0.000015630 0.000003947 0.000018508 -0.000007331 -0.000013560 -0.000001511 -0.000038073 -0.000006272 -0.000020308 -0.000029195 -0.000015235 -0.000000313 0.000033540 0.000012546 -0.000001055 0.000026961 0.000024126 -0.000009266 0.000004393 -0.000031332 0.000015595 -0.000008699 0.000012586 0.000004425 0.000005232 -0.000015979 0.000026571 0.000043605 -0.000001326 0.000003067 -0.000028326 0.000008678 0.000008697 0.000006012 -0.000018091 -0.000000107 0.000005705 -0.000005145 0.000008662 0.000003571 0.000014519 0.000014762 -0.000004103 0.000014093 0.000009685 0.000000082 -0.000024615 -0.000010734 0.000011478 0.000001649 0.000001790 -0.000010210 0.000004380 -0.000008156 -0.000008492 0.000002469 -0.000006598 -0.000006242 -0.000005940 -0.000005175 -0.000005952 -0.000009402 -0.000003689 -0.000004906 -0.000000602 0.000006867 -0.000004649 -0.000002297 0.000002365 -0.000009104 -0.000004255 0.000000943 -0.000008044 -0.000001920 -0.000000514 0.000001730 0.000002373 0.000002886 0.000001651 0.000000548 0.000006866 0.000003175 0.000003697 -0.000008419 0.000008301 0.000002808 -0.000001840 0.000012461 0.000000160 0.000006492 -0.000006119 0.000002507 0.000003117 0.000006262 -0.000006951 0.000003455 -0.000007682 -0.000002471 0.000002410 0.000003092 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS17 PAULAPLA Optimization difenoconazole_RR CONF57 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF57 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 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 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/difenoconazole_RR/octanol/CONF57/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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7703 1.7668 1.4251 1.4503 1.42 1.4371 1.377 1.3907 1.3602 1.4523 1.3463 1.3213 1.3247 1.3619 1.5481 1.5306 1.5225 1.5204 1.0912 1.0895 1.0879 1.0951 1.0898 1.3988 1.4015 1.0931 1.0927 1.0941 1.3929 1.3864 1.0811 1.3918 1.0811 1.3926 1.0831 1.0789 1.0795 1.3925 1.3892 1.3917 1.0834 1.3939 1.0832 1.3926 1.0826 1.3907 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -9.9196 -127.0516 109.306 28.3292 -93.5876 145.3279 -14.4742 100.057 -136.3639 31.5823 -87.4836 152.4034 -19.3791 163.0017 -65.4623 118.0351 175.8466 0.4273 -80.5668 39.6474 157.9532 93.9275 -145.8583 -27.5525 -0.4803 179.5298 -175.5304 4.4797 -0.2482 179.3605 0.304 -179.7066 -0.027 -179.6285 -174.5331 64.9209 -53.9406 70.5528 -49.9933 -168.8547 -50.7248 -171.2709 69.8677 49.7509 -133.0546 167.7975 -15.008 -70.2121 106.9824 -35.8026 82.3319 -152.0965 83.8377 -158.0278 -32.4562 -148.5205 -30.3859 95.1857 64.4183 -55.9102 -175.3723 -49.3021 -169.6306 70.9073 -177.3834 62.2881 -57.174 -0.5292 178.7702 -177.7943 1.5051 -178.7935 1.6767 -1.3948 179.0754 178.8259 -0.7988 -0.5175 179.8578 0.2993 -179.7052 179.8261 -0.1784 -178.1904 -0.6574 1.4311 178.9641 178.4502 0.7636 -1.5454 -179.232 -176.7899 3.356 -0.3992 179.7467 176.4812 -3.3906 0.0086 -179.8632 0.4122 179.9844 -179.7347 -0.1625 0.3583 -179.8805 -179.7715 -0.0102 179.8515 -0.0443 0.2802 -179.6156 179.7605 -0.3438 0.0001 179.8957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00207 0.00271 0.00287 0.00583 0.00628 0.00860 0.01030 0.01289 0.01643 0.01698 0.01744 0.01809 0.01836 0.02017 0.02079 0.02140 0.02311 0.02339 0.02517 0.02528 0.02638 0.02729 0.02867 0.02938 0.03015 0.03096 0.03428 0.03662 0.03959 0.04240 0.04285 0.04391 0.04461 0.05068 0.05779 0.05781 0.06054 0.06161 0.06593 0.07306 0.08202 0.08853 0.09128 0.09742 0.10683 0.10784 0.10962 0.11005 0.11178 0.11594 0.11610 0.11709 0.11801 0.12155 0.12327 0.12335 0.12403 0.14574 0.14785 0.15372 0.15401 0.15701 0.17394 0.17529 0.18152 0.19037 0.19318 0.19541 0.19949 0.20264 0.20914 0.21462 0.22076 0.22942 0.23156 0.23889 0.24332 0.24740 0.25135 0.25401 0.25930 0.27871 0.28135 0.28916 0.29788 0.30185 0.30511 0.31045 0.32909 0.33312 0.33478 0.33519 0.33907 0.34160 0.34299 0.34487 0.34804 0.34996 0.35723 0.35905 0.35968 0.36125 0.36199 0.36235 0.36477 0.36524 0.36876 0.37226 0.38514 0.38637 0.40461 0.40777 0.41362 0.43218 0.44514 0.44595 0.45823 0.46546 0.46753 0.48282 0.49680 0.50978 0.51647 0.52426 0.55479 Angle between quadratic step and forces= 72.56 degrees. 1 2 3 0.00213476 0.00000158 0.00000000 0.00000083 0.00000006 0.00000006 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 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34540 3.33877 2.69300 2.74062 2.68340 2.71571 2.60210 2.62802 2.57046 2.74450 2.54422 2.49691 2.50341 2.57363 2.92551 2.89237 2.87710 2.87305 2.06204 2.05882 2.05580 2.06945 2.05947 2.64338 2.64845 2.06571 2.06496 2.06760 2.63217 2.61993 2.04298 2.63007 2.04298 2.63159 2.04684 2.03883 2.03998 2.63140 2.62530 2.62991 2.04736 2.63412 2.04695 2.63163 2.04587 2.62804 2.04593 1.89674 1.88210 2.09032 2.12973 1.91084 2.23935 1.79320 1.79545 1.86131 1.85082 1.96907 1.91850 1.89661 1.96445 1.76284 1.94199 1.85468 1.99807 1.95447 1.93937 1.96842 1.90011 1.88733 1.89001 1.91453 1.90259 1.78856 1.92622 1.88160 1.94928 1.99349 1.91919 2.16407 2.08305 2.03510 1.93606 1.92253 1.91829 1.89621 1.89678 1.89316 2.13233 2.01457 2.13623 2.13528 2.06829 2.07958 2.07708 2.09581 2.11028 2.08189 2.11412 2.08718 2.14700 2.03499 2.10045 1.92411 2.14163 2.21744 2.00113 2.12675 2.15528 2.10271 2.06188 2.11694 2.08461 2.09398 2.10459 2.08581 2.08851 2.10887 2.07821 2.10071 2.10425 2.07725 2.10028 2.10565 2.07869 2.08097 2.12352 -0.17313 -2.21747 1.90775 0.49444 -1.63341 2.53645 -0.25262 1.74632 -2.38000 0.55121 -1.52688 2.65994 -0.33823 2.84492 -1.14253 2.06010 3.06910 0.00746 -1.40616 0.69198 2.75680 1.63934 -2.54571 -0.48088 -0.00838 3.13339 -3.06358 0.07819 -0.00433 3.13043 0.00531 -3.13647 -0.00047 -3.13511 -3.04618 1.13308 -0.94144 1.23138 -0.87255 -2.94707 -0.88531 -2.98924 1.21942 0.86832 -2.32224 2.92862 -0.26194 -1.22543 1.86720 -0.62487 1.43696 -2.65458 1.46324 -2.75811 -0.56647 -2.59217 -0.53033 1.66130 1.12431 -0.97582 -3.06082 -0.86048 -2.96061 1.23757 -3.09593 1.08713 -0.99787 -0.00924 3.12013 -3.10310 0.02627 -3.12054 0.02926 -0.02434 3.12546 3.12110 -0.01394 -0.00903 3.13911 0.00522 -3.13645 3.13856 -0.00311 -3.11001 -0.01147 0.02498 3.12351 3.11454 0.01333 -0.02697 -3.12819 -3.08557 0.05857 -0.00697 3.13717 3.08018 -0.05918 0.00015 -3.13920 0.00719 3.14132 -3.13696 -0.00284 0.00625 -3.13951 -3.13760 -0.00018 3.13900 -0.00077 0.00489 -3.13488 3.13741 -0.00600 0.00000 3.13977 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00011 -0.00010 0.00005 0.00001 -0.00010 -0.00006 0.00001 -0.00008 -0.00005 -0.00001 0.00006 0.00004 -0.00002 0.00005 0.00003 -0.00002 0.00008 0.00003 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00006 -0.00008 0.00001 -0.00000 -0.00002 -0.00003 0.00005 -0.00000 0.00004 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00012 -0.00015 0.00033 -0.00008 0.00004 0.00003 0.00000 0.00003 0.00006 0.00005 -0.00008 -0.00012 0.00003 0.00005 0.00010 -0.00015 0.00007 -0.00007 -0.00007 0.00011 -0.00017 -0.00007 0.00010 -0.00003 0.00012 0.00006 0.00001 0.00004 -0.00002 0.00003 -0.00009 0.00003 -0.00007 0.00001 0.00005 -0.00016 -0.00005 0.00007 0.00000 0.00011 0.00004 -0.00003 0.00009 -0.00006 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00013 -0.00015 0.00002 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00002 0.00018 -0.00017 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00006 0.00173 0.00181 0.00176 -0.00125 -0.00116 -0.00126 -0.00153 -0.00149 -0.00149 0.00075 0.00069 0.00064 0.00004 0.00010 0.00171 0.00210 -0.00035 -0.00033 -0.00097 -0.00116 -0.00107 -0.00099 -0.00118 -0.00109 0.00031 0.00005 0.00034 0.00007 0.00025 0.00010 -0.00014 0.00013 -0.00008 0.00008 -0.00054 -0.00032 -0.00045 -0.00057 -0.00036 -0.00048 -0.00056 -0.00035 -0.00047 0.00054 0.00025 0.00059 0.00030 0.00049 0.00020 0.00028 0.00035 0.00034 0.00014 0.00020 0.00020 0.00017 0.00024 0.00024 0.00004 0.00018 0.00012 0.00005 0.00018 0.00012 0.00010 0.00024 0.00018 -0.00068 -0.00052 -0.00040 -0.00023 0.00042 0.00039 0.00015 0.00012 0.00028 0.00038 0.00012 0.00022 0.00004 0.00000 0.00007 0.00003 0.00015 0.00008 0.00005 -0.00002 -0.00022 -0.00016 -0.00018 -0.00012 0.00033 0.00025 -0.00007 -0.00015 -0.00034 -0.00023 0.00004 0.00016 0.00006 -0.00010 0.00014 -0.00002 -0.00000 0.00013 -0.00011 0.00002 -0.00006 -0.00002 0.00011 0.00014 0.00002 -0.00001 -0.00011 -0.00014 -0.00011 -0.00010 0.00005 0.00001 -0.00010 -0.00006 0.00001 -0.00008 -0.00005 -0.00001 0.00006 0.00004 -0.00002 0.00005 0.00003 -0.00002 0.00008 0.00003 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00006 -0.00008 0.00001 -0.00000 -0.00002 -0.00003 0.00005 -0.00000 0.00004 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00012 -0.00015 0.00033 -0.00008 0.00004 0.00003 0.00000 0.00003 0.00006 0.00005 -0.00008 -0.00012 0.00003 0.00005 0.00010 -0.00015 0.00007 -0.00007 -0.00007 0.00011 -0.00017 -0.00007 0.00010 -0.00003 0.00012 0.00006 0.00001 0.00004 -0.00002 0.00003 -0.00009 0.00003 -0.00007 0.00001 0.00005 -0.00016 -0.00005 0.00007 0.00000 0.00011 0.00004 -0.00003 0.00009 -0.00006 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00013 -0.00015 0.00002 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00002 0.00018 -0.00017 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00006 0.00173 0.00181 0.00176 -0.00125 -0.00116 -0.00126 -0.00153 -0.00149 -0.00149 0.00075 0.00069 0.00064 0.00004 0.00010 0.00171 0.00210 -0.00035 -0.00033 -0.00097 -0.00116 -0.00107 -0.00099 -0.00118 -0.00109 0.00031 0.00005 0.00034 0.00007 0.00025 0.00010 -0.00014 0.00013 -0.00008 0.00008 -0.00054 -0.00032 -0.00045 -0.00057 -0.00036 -0.00048 -0.00056 -0.00035 -0.00047 0.00054 0.00025 0.00059 0.00030 0.00049 0.00020 0.00028 0.00035 0.00034 0.00014 0.00020 0.00020 0.00017 0.00024 0.00024 0.00004 0.00017 0.00012 0.00005 0.00018 0.00012 0.00010 0.00024 0.00018 -0.00068 -0.00052 -0.00040 -0.00023 0.00042 0.00039 0.00015 0.00012 0.00028 0.00038 0.00012 0.00022 0.00004 0.00000 0.00007 0.00003 0.00015 0.00008 0.00005 -0.00002 -0.00022 -0.00016 -0.00018 -0.00012 0.00033 0.00025 -0.00007 -0.00015 -0.00034 -0.00023 0.00004 0.00016 0.00006 -0.00010 0.00014 -0.00002 -0.00000 0.00013 -0.00011 0.00002 -0.00006 -0.00002 0.00011 0.00014 0.00002 -0.00001 -0.00011 -0.00014 3.34529 3.33868 2.69305 2.74062 2.68330 2.71565 2.60211 2.62793 2.57042 2.74449 2.54429 2.49695 2.50339 2.57368 2.92554 2.89235 2.87718 2.87308 2.06204 2.05882 2.05577 2.06943 2.05946 2.64345 2.64836 2.06571 2.06496 2.06759 2.63214 2.61998 2.04298 2.63011 2.04298 2.63155 2.04683 2.03883 2.03997 2.63141 2.62531 2.62987 2.04736 2.63410 2.04695 2.63164 2.04587 2.62806 2.04593 1.89686 1.88195 2.09065 2.12965 1.91088 2.23939 1.79321 1.79548 1.86137 1.85088 1.96900 1.91838 1.89665 1.96450 1.76294 1.94184 1.85475 1.99801 1.95440 1.93948 1.96825 1.90004 1.88743 1.88998 1.91465 1.90265 1.78857 1.92626 1.88158 1.94931 1.99340 1.91922 2.16400 2.08306 2.03514 1.93591 1.92248 1.91835 1.89621 1.89688 1.89320 2.13230 2.01466 2.13617 2.13528 2.06829 2.07958 2.07710 2.09580 2.11027 2.08186 2.11411 2.08721 2.14712 2.03484 2.10047 1.92407 2.14163 2.21749 2.00110 2.12676 2.15530 2.10288 2.06172 2.11691 2.08462 2.09397 2.10459 2.08582 2.08847 2.10889 2.07825 2.10070 2.10421 2.07727 2.10029 2.10561 2.07872 2.08100 2.12346 -0.17140 -2.21565 1.90951 0.49319 -1.63457 2.53520 -0.25415 1.74483 -2.38149 0.55196 -1.52619 2.66058 -0.33819 2.84502 -1.14082 2.06220 3.06875 0.00713 -1.40712 0.69082 2.75573 1.63835 -2.54689 -0.48198 -0.00807 3.13343 -3.06325 0.07826 -0.00408 3.13054 0.00516 -3.13634 -0.00055 -3.13503 -3.04671 1.13276 -0.94189 1.23081 -0.87291 -2.94755 -0.88588 -2.98959 1.21895 0.86886 -2.32199 2.92921 -0.26164 -1.22494 1.86739 -0.62460 1.43731 -2.65424 1.46338 -2.75790 -0.56627 -2.59200 -0.53009 1.66154 1.12435 -0.97564 -3.06071 -0.86044 -2.96043 1.23769 -3.09582 1.08737 -0.99770 -0.00992 3.11961 -3.10349 0.02604 -3.12011 0.02966 -0.02420 3.12557 3.12138 -0.01356 -0.00891 3.13933 0.00526 -3.13644 3.13863 -0.00308 -3.10986 -0.01139 0.02502 3.12349 3.11433 0.01317 -0.02715 -3.12831 -3.08523 0.05883 -0.00704 3.13702 3.07983 -0.05941 0.00019 -3.13905 0.00726 3.14122 -3.13682 -0.00286 0.00625 -3.13938 -3.13772 -0.00016 3.13894 -0.00079 0.00500 -3.13474 3.13744 -0.00601 -0.00011 3.13963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.010877 0.002135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215843e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2741.5241602656 44 44 44 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 -0.0530072879 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.018137 0.000000 3.053916 10.463683 0.000000 4.587344 11.292416 2.281781 0.000000 5.111647 5.908691 6.461239 6.273641 0.000000 4.221147 11.065118 3.686672 3.019195 6.208995 0.000000 5.506213 12.078710 4.500518 3.157104 6.851064 1.360231 0.000000 5.481464 10.972991 5.706695 4.795704 6.006038 2.191316 2.258774 0.000000 3.205440 10.341007 1.425074 1.419993 5.720829 2.499430 3.243109 4.413687 0.000000 4.385635 11.315826 1.450272 2.308386 7.201863 4.666676 5.164553 6.693985 2.336168 0.000000 3.451883 10.967539 2.376337 2.431287 6.466223 1.452326 2.460615 3.603450 1.548114 3.454638 0.000000 5.216742 12.147109 2.294374 1.437094 7.435825 4.137285 4.245688 6.089658 2.309055 1.522496 3.222781 0.000000 2.779914 8.976487 2.462796 2.397996 4.192718 2.944740 3.772788 4.228847 1.530576 3.365289 2.560672 3.516873 0.000000 4.711460 10.645207 2.452410 3.087544 6.744839 5.658714 6.160253 7.479644 3.179838 1.520352 4.588579 2.558883 3.603286 0.000000 1.770310 7.790645 3.051539 3.723161 3.683316 3.679733 4.757142 4.691491 2.587146 4.174490 3.273190 4.683114 1.398818 4.262265 0.000000 4.047694 9.055320 3.616990 2.695761 3.629865 3.460628 3.880219 4.219336 2.531732 4.155757 3.529886 3.965906 1.401498 4.132284 2.382573 0.000000 2.681707 6.577868 4.388203 4.830075 2.433390 4.665035 5.649144 5.142632 3.870757 5.387585 4.541584 5.870150 2.446352 5.203765 1.392886 2.773938 0.000000 4.538368 8.058922 4.798832 4.073435 2.356329 4.485398 4.916285 4.704682 3.827309 5.367919 4.726080 5.301777 2.442397 5.092873 2.770880 1.386408 2.415518 0.000000 3.990742 6.743180 5.103836 4.959690 1.376972 5.001764 5.711945 5.147558 4.347023 5.883845 5.137686 6.118065 2.817504 5.554438 2.399438 2.397937 1.391772 1.392576 0.000000 4.227997 10.368434 4.592278 4.114762 5.668523 1.346346 2.210091 1.324745 3.419207 5.720926 2.519116 5.343260 3.307504 6.548941 3.648613 3.693983 4.316966 4.350439 4.629857 0.000000 6.079019 11.976383 5.589166 4.253351 6.693893 2.094986 1.321307 1.361906 4.254776 6.340657 3.493950 5.463676 4.395830 7.210478 5.208055 4.265122 5.836360 4.994964 5.738866 2.100846 0.000000 5.313612 4.519604 7.122758 7.302052 1.390687 7.177211 7.968524 7.023191 6.584933 7.926231 7.306275 8.372363 5.071090 7.387611 4.238035 4.778363 2.854090 3.622667 2.394049 6.570488 7.835902 0.000000 5.408070 4.023939 7.138565 7.574201 2.416055 7.865725 8.716568 8.031678 6.853081 7.816619 7.754146 8.462426 5.408468 7.074947 4.519456 5.252227 3.263402 4.237156 3.067402 7.428306 8.760090 1.392478 0.000000 5.986870 4.025487 8.122142 8.329621 2.384581 7.765380 8.580244 7.303221 7.528068 9.052851 8.035514 9.469620 6.038059 8.633298 5.110634 5.800499 3.736488 4.651651 3.428691 6.951459 8.280005 1.389247 2.424568 0.000000 6.152977 2.730231 8.158126 8.816616 3.680312 9.012571 9.943460 9.161156 8.003389 8.870511 8.845174 9.642141 6.608177 8.102626 5.577328 6.583223 4.358534 5.608452 4.380432 8.515446 9.976409 2.404321 1.391687 2.798188 0.000000 6.675852 2.730457 9.039280 9.479865 3.661578 8.930974 9.829289 8.533568 8.595472 9.984746 9.099825 10.544160 7.139147 9.501223 6.073453 7.033451 4.729650 5.931589 4.644907 8.107979 9.561655 2.404298 2.799158 1.393917 2.430416 0.000000 6.733844 1.766803 9.037342 9.677917 4.142074 9.479209 10.432034 9.367875 8.788226 9.884668 9.448858 10.603146 7.367279 9.247252 6.255754 7.349312 4.967966 6.310892 5.007509 8.803205 10.320111 2.752802 2.399916 2.399522 1.392599 1.390700 0.000000 4.867343 11.987025 2.044615 3.230851 8.181096 5.330190 5.846172 7.452793 3.184317 1.091185 4.001026 2.180011 4.323433 2.167390 4.990591 5.216250 6.245596 6.424873 6.862329 6.428245 7.082934 8.826111 8.648060 9.929285 9.619797 10.794406 10.636240 0.000000 4.308236 12.003237 2.638341 2.590744 7.501076 2.078370 2.634839 4.229279 2.154582 3.410974 1.089482 2.977667 3.477724 4.767129 4.282055 4.365054 5.588373 5.646512 6.160320 3.308673 3.845114 8.363322 8.766044 9.119431 9.857641 10.180328 10.499934 3.741284 0.000000 2.779505 10.520893 2.569634 3.356751 6.520327 2.067937 3.304603 3.933535 2.171475 3.888652 1.087884 4.019004 2.882628 4.971454 3.115448 4.067396 4.379443 5.104151 5.228301 2.672361 4.141970 7.183691 7.596552 7.815556 8.567694 8.769923 9.096233 4.295226 1.772743 0.000000 5.658411 12.972005 2.744630 2.088014 8.283457 4.125612 4.131083 6.156932 2.799275 2.179316 3.196880 1.095105 4.217580 3.478605 5.340829 4.767250 6.609640 6.142784 6.940967 5.433289 5.429642 9.223430 9.374847 10.251393 10.536073 11.330258 11.441268 2.395412 2.592071 3.990242 0.000000 6.108900 12.604311 3.249855 2.052047 7.756641 4.954826 4.858006 6.742463 3.202084 2.206135 4.211289 1.089826 4.166595 2.709131 5.394308 4.309458 6.453515 5.560308 6.512662 6.133601 6.006805 8.748680 8.794869 9.913805 10.010616 11.013208 11.038024 2.801518 3.977895 5.061002 1.789375 0.000000 4.656427 10.102229 2.759648 2.817289 5.857017 5.389171 5.829540 6.992540 3.012280 2.166489 4.544789 2.752776 3.054219 1.093125 3.811536 3.283157 4.582164 4.143687 4.712281 6.167286 6.752033 6.595107 6.354655 7.872961 7.478755 8.812104 8.620612 3.076233 4.896470 5.015813 3.814712 2.781933 0.000000 4.355004 10.035059 2.682366 3.913810 6.714251 6.137372 6.822784 7.940875 3.648513 2.156453 4.987613 3.486853 3.881170 1.092731 4.181226 4.583367 5.046727 5.386380 5.580122 6.906146 7.833617 7.159238 6.692772 8.387383 7.584551 9.122776 8.748070 2.522155 5.258010 5.146515 4.310280 3.772788 1.775597 0.000000 5.792994 11.475151 3.392342 3.724855 7.604070 6.516462 6.870784 8.350330 4.101210 2.154420 5.464738 2.900961 4.606234 1.094128 5.335397 4.973553 6.226034 5.911289 6.470209 7.484537 7.958345 8.264672 7.885980 9.552322 8.900042 10.412519 10.102575 2.487026 5.499053 5.923031 3.742780 2.689164 1.777093 1.774466 0.000000 4.915695 10.061559 3.858797 2.280795 4.488087 3.512759 3.557833 4.310919 2.695336 4.112258 3.670544 3.555444 2.139889 4.170884 3.363649 1.081100 3.855023 2.133338 3.374924 3.983091 4.020025 5.718178 6.191857 6.741417 7.548420 8.010027 8.341775 5.181424 4.302659 4.440207 4.333165 3.713390 3.316965 4.846892 4.847233 0.000000 2.775337 5.697393 5.074852 5.805313 2.707022 5.442927 6.521660 5.819797 4.735094 6.141551 5.277953 6.772188 3.418333 5.927827 2.149056 3.854937 1.081099 3.399981 2.156769 4.963184 6.655965 2.581990 2.883536 3.244458 3.713246 4.007201 4.185613 6.906148 6.324646 4.923511 7.478312 7.400728 5.400130 5.601129 6.957340 4.936020 0.000000 5.620893 8.407199 5.711517 4.679389 2.560406 5.183854 5.381819 5.131001 4.687577 6.125881 5.574913 5.898087 3.424396 5.765385 3.853981 2.155919 3.392917 1.083139 2.145210 5.027375 5.316853 3.918496 4.596069 4.896777 5.975985 6.212476 6.647558 7.207799 6.433973 6.052286 6.752949 5.992298 4.738737 6.146415 6.462407 2.473052 4.291024 0.000000 3.564812 9.570010 4.636663 4.637826 5.344271 2.132236 3.236587 2.154362 3.659815 5.920525 2.840140 5.813207 3.331116 6.666548 3.238256 3.928062 3.805622 4.410596 4.356542 1.078901 3.159236 6.055889 6.891260 6.338619 7.868904 7.395290 8.078400 6.589232 3.752056 2.586664 5.966344 6.669871 6.317882 6.855070 7.676380 4.468211 4.262154 5.205719 0.000000 7.135321 12.750648 6.508220 4.941540 7.320995 3.136020 2.101605 2.154658 5.161103 7.128210 4.482667 6.101781 5.299574 7.967588 6.177438 4.971986 6.723718 5.614485 6.468128 3.142968 1.079513 8.526033 9.502430 8.941629 10.747513 10.258355 11.071492 7.876611 4.712586 5.188632 6.033677 6.509387 7.466098 8.666806 8.636490 4.569722 7.566194 5.753032 4.172973 0.000000 5.243975 4.885294 6.572496 6.990126 2.652637 7.680506 8.485042 8.080599 6.375606 7.092104 7.445225 7.770819 4.995797 6.216741 4.266092 4.816652 3.204107 3.921111 2.970714 7.425543 8.662395 2.149496 1.083417 3.401370 2.155203 3.882485 3.388829 7.923975 8.399080 7.374476 8.734488 8.026102 5.486242 5.840535 6.960858 5.692312 3.081737 4.293118 6.984101 9.405423 0.000000 6.254000 4.889835 8.346490 8.368121 2.597614 7.493139 8.231029 6.744314 7.598755 9.332173 7.950679 9.603713 6.135379 9.047356 5.312121 5.818911 4.010799 4.673999 3.597448 6.554061 7.778338 2.143079 3.399521 1.083200 3.881238 2.159606 3.389674 10.236489 9.035306 7.764179 10.325351 10.066776 8.259809 8.900955 9.987510 6.701245 3.657927 4.841112 5.983178 8.372593 4.285086 0.000000 6.551835 2.868353 8.433050 9.236174 4.563251 9.677107 10.629161 10.003211 8.440305 9.042831 9.373205 9.930203 7.124696 8.158195 6.109114 7.168584 5.020739 6.287340 5.130604 9.283074 10.762628 3.389784 2.152207 3.880790 1.082627 3.409241 2.155164 9.724337 10.341335 9.082709 10.847766 10.262943 7.610449 7.542804 8.882944 8.108894 4.393030 6.672865 8.638396 11.558284 2.490154 4.963860 0.000000 7.398755 2.870966 9.892846 10.330671 4.535372 9.538689 10.436203 8.963865 9.411179 10.903597 9.791414 11.435299 7.976945 10.491725 6.892477 7.886718 5.580730 6.790037 5.524928 8.609585 10.071174 3.388971 3.881799 2.153983 3.410119 1.082657 2.154322 11.701504 10.876815 9.414140 12.179063 11.940214 9.814096 10.115578 11.425773 8.855744 4.825445 7.043465 7.859165 10.739908 4.965136 2.495875 4.301244 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3059305 0.0802571 0.0725998 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= 712 RedAO= T EigKep= 1.18D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.00D-07 NBFU= 709 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97310139591 -2044.97310139586 0.000000000054 -2044.97310140 2 2.038179458754e+03 -1.029123438513e+04 3.466614473858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13666 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.20D+02 7.88D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.50D+01 1.05D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.31D-01 4.99D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.98D-03 3.64D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 5.76D-06 2.38D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.16D-08 1.08D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 1.79D-11 2.95D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.30D-14 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.385 -13.488 344.692 -41.418 -23.410 318.802 460.607 -17.655 391.511 -53.049 -35.413 382.992 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157667.200S Tue Jul 13 15:05:08 2021 5.51831751e-01 -1.93355897e+00 -3.02771905e-01 4.35384563e+02 -1.34882466e+01 3.44692026e+02 -4.14182305e+01 -2.34097745e+01 3.18801828e+02 -12.0534 -0.0018 -0.0013 -0.0004 1.8167 4.2629 5.5791 23.6919 32.4877 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF57 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 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 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 739 A 712 A 712 1142 739 105 105 2741.5241602656 44 44 44 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 -0.0530072879 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.018137 0.000000 3.053916 10.463683 0.000000 4.587344 11.292416 2.281781 0.000000 5.111647 5.908691 6.461239 6.273641 0.000000 4.221147 11.065118 3.686672 3.019195 6.208995 0.000000 5.506213 12.078710 4.500518 3.157104 6.851064 1.360231 0.000000 5.481464 10.972991 5.706695 4.795704 6.006038 2.191316 2.258774 0.000000 3.205440 10.341007 1.425074 1.419993 5.720829 2.499430 3.243109 4.413687 0.000000 4.385635 11.315826 1.450272 2.308386 7.201863 4.666676 5.164553 6.693985 2.336168 0.000000 3.451883 10.967539 2.376337 2.431287 6.466223 1.452326 2.460615 3.603450 1.548114 3.454638 0.000000 5.216742 12.147109 2.294374 1.437094 7.435825 4.137285 4.245688 6.089658 2.309055 1.522496 3.222781 0.000000 2.779914 8.976487 2.462796 2.397996 4.192718 2.944740 3.772788 4.228847 1.530576 3.365289 2.560672 3.516873 0.000000 4.711460 10.645207 2.452410 3.087544 6.744839 5.658714 6.160253 7.479644 3.179838 1.520352 4.588579 2.558883 3.603286 0.000000 1.770310 7.790645 3.051539 3.723161 3.683316 3.679733 4.757142 4.691491 2.587146 4.174490 3.273190 4.683114 1.398818 4.262265 0.000000 4.047694 9.055320 3.616990 2.695761 3.629865 3.460628 3.880219 4.219336 2.531732 4.155757 3.529886 3.965906 1.401498 4.132284 2.382573 0.000000 2.681707 6.577868 4.388203 4.830075 2.433390 4.665035 5.649144 5.142632 3.870757 5.387585 4.541584 5.870150 2.446352 5.203765 1.392886 2.773938 0.000000 4.538368 8.058922 4.798832 4.073435 2.356329 4.485398 4.916285 4.704682 3.827309 5.367919 4.726080 5.301777 2.442397 5.092873 2.770880 1.386408 2.415518 0.000000 3.990742 6.743180 5.103836 4.959690 1.376972 5.001764 5.711945 5.147558 4.347023 5.883845 5.137686 6.118065 2.817504 5.554438 2.399438 2.397937 1.391772 1.392576 0.000000 4.227997 10.368434 4.592278 4.114762 5.668523 1.346346 2.210091 1.324745 3.419207 5.720926 2.519116 5.343260 3.307504 6.548941 3.648613 3.693983 4.316966 4.350439 4.629857 0.000000 6.079019 11.976383 5.589166 4.253351 6.693893 2.094986 1.321307 1.361906 4.254776 6.340657 3.493950 5.463676 4.395830 7.210478 5.208055 4.265122 5.836360 4.994964 5.738866 2.100846 0.000000 5.313612 4.519604 7.122758 7.302052 1.390687 7.177211 7.968524 7.023191 6.584933 7.926231 7.306275 8.372363 5.071090 7.387611 4.238035 4.778363 2.854090 3.622667 2.394049 6.570488 7.835902 0.000000 5.408070 4.023939 7.138565 7.574201 2.416055 7.865725 8.716568 8.031678 6.853081 7.816619 7.754146 8.462426 5.408468 7.074947 4.519456 5.252227 3.263402 4.237156 3.067402 7.428306 8.760090 1.392478 0.000000 5.986870 4.025487 8.122142 8.329621 2.384581 7.765380 8.580244 7.303221 7.528068 9.052851 8.035514 9.469620 6.038059 8.633298 5.110634 5.800499 3.736488 4.651651 3.428691 6.951459 8.280005 1.389247 2.424568 0.000000 6.152977 2.730231 8.158126 8.816616 3.680312 9.012571 9.943460 9.161156 8.003389 8.870511 8.845174 9.642141 6.608177 8.102626 5.577328 6.583223 4.358534 5.608452 4.380432 8.515446 9.976409 2.404321 1.391687 2.798188 0.000000 6.675852 2.730457 9.039280 9.479865 3.661578 8.930974 9.829289 8.533568 8.595472 9.984746 9.099825 10.544160 7.139147 9.501223 6.073453 7.033451 4.729650 5.931589 4.644907 8.107979 9.561655 2.404298 2.799158 1.393917 2.430416 0.000000 6.733844 1.766803 9.037342 9.677917 4.142074 9.479209 10.432034 9.367875 8.788226 9.884668 9.448858 10.603146 7.367279 9.247252 6.255754 7.349312 4.967966 6.310892 5.007509 8.803205 10.320111 2.752802 2.399916 2.399522 1.392599 1.390700 0.000000 4.867343 11.987025 2.044615 3.230851 8.181096 5.330190 5.846172 7.452793 3.184317 1.091185 4.001026 2.180011 4.323433 2.167390 4.990591 5.216250 6.245596 6.424873 6.862329 6.428245 7.082934 8.826111 8.648060 9.929285 9.619797 10.794406 10.636240 0.000000 4.308236 12.003237 2.638341 2.590744 7.501076 2.078370 2.634839 4.229279 2.154582 3.410974 1.089482 2.977667 3.477724 4.767129 4.282055 4.365054 5.588373 5.646512 6.160320 3.308673 3.845114 8.363322 8.766044 9.119431 9.857641 10.180328 10.499934 3.741284 0.000000 2.779505 10.520893 2.569634 3.356751 6.520327 2.067937 3.304603 3.933535 2.171475 3.888652 1.087884 4.019004 2.882628 4.971454 3.115448 4.067396 4.379443 5.104151 5.228301 2.672361 4.141970 7.183691 7.596552 7.815556 8.567694 8.769923 9.096233 4.295226 1.772743 0.000000 5.658411 12.972005 2.744630 2.088014 8.283457 4.125612 4.131083 6.156932 2.799275 2.179316 3.196880 1.095105 4.217580 3.478605 5.340829 4.767250 6.609640 6.142784 6.940967 5.433289 5.429642 9.223430 9.374847 10.251393 10.536073 11.330258 11.441268 2.395412 2.592071 3.990242 0.000000 6.108900 12.604311 3.249855 2.052047 7.756641 4.954826 4.858006 6.742463 3.202084 2.206135 4.211289 1.089826 4.166595 2.709131 5.394308 4.309458 6.453515 5.560308 6.512662 6.133601 6.006805 8.748680 8.794869 9.913805 10.010616 11.013208 11.038024 2.801518 3.977895 5.061002 1.789375 0.000000 4.656427 10.102229 2.759648 2.817289 5.857017 5.389171 5.829540 6.992540 3.012280 2.166489 4.544789 2.752776 3.054219 1.093125 3.811536 3.283157 4.582164 4.143687 4.712281 6.167286 6.752033 6.595107 6.354655 7.872961 7.478755 8.812104 8.620612 3.076233 4.896470 5.015813 3.814712 2.781933 0.000000 4.355004 10.035059 2.682366 3.913810 6.714251 6.137372 6.822784 7.940875 3.648513 2.156453 4.987613 3.486853 3.881170 1.092731 4.181226 4.583367 5.046727 5.386380 5.580122 6.906146 7.833617 7.159238 6.692772 8.387383 7.584551 9.122776 8.748070 2.522155 5.258010 5.146515 4.310280 3.772788 1.775597 0.000000 5.792994 11.475151 3.392342 3.724855 7.604070 6.516462 6.870784 8.350330 4.101210 2.154420 5.464738 2.900961 4.606234 1.094128 5.335397 4.973553 6.226034 5.911289 6.470209 7.484537 7.958345 8.264672 7.885980 9.552322 8.900042 10.412519 10.102575 2.487026 5.499053 5.923031 3.742780 2.689164 1.777093 1.774466 0.000000 4.915695 10.061559 3.858797 2.280795 4.488087 3.512759 3.557833 4.310919 2.695336 4.112258 3.670544 3.555444 2.139889 4.170884 3.363649 1.081100 3.855023 2.133338 3.374924 3.983091 4.020025 5.718178 6.191857 6.741417 7.548420 8.010027 8.341775 5.181424 4.302659 4.440207 4.333165 3.713390 3.316965 4.846892 4.847233 0.000000 2.775337 5.697393 5.074852 5.805313 2.707022 5.442927 6.521660 5.819797 4.735094 6.141551 5.277953 6.772188 3.418333 5.927827 2.149056 3.854937 1.081099 3.399981 2.156769 4.963184 6.655965 2.581990 2.883536 3.244458 3.713246 4.007201 4.185613 6.906148 6.324646 4.923511 7.478312 7.400728 5.400130 5.601129 6.957340 4.936020 0.000000 5.620893 8.407199 5.711517 4.679389 2.560406 5.183854 5.381819 5.131001 4.687577 6.125881 5.574913 5.898087 3.424396 5.765385 3.853981 2.155919 3.392917 1.083139 2.145210 5.027375 5.316853 3.918496 4.596069 4.896777 5.975985 6.212476 6.647558 7.207799 6.433973 6.052286 6.752949 5.992298 4.738737 6.146415 6.462407 2.473052 4.291024 0.000000 3.564812 9.570010 4.636663 4.637826 5.344271 2.132236 3.236587 2.154362 3.659815 5.920525 2.840140 5.813207 3.331116 6.666548 3.238256 3.928062 3.805622 4.410596 4.356542 1.078901 3.159236 6.055889 6.891260 6.338619 7.868904 7.395290 8.078400 6.589232 3.752056 2.586664 5.966344 6.669871 6.317882 6.855070 7.676380 4.468211 4.262154 5.205719 0.000000 7.135321 12.750648 6.508220 4.941540 7.320995 3.136020 2.101605 2.154658 5.161103 7.128210 4.482667 6.101781 5.299574 7.967588 6.177438 4.971986 6.723718 5.614485 6.468128 3.142968 1.079513 8.526033 9.502430 8.941629 10.747513 10.258355 11.071492 7.876611 4.712586 5.188632 6.033677 6.509387 7.466098 8.666806 8.636490 4.569722 7.566194 5.753032 4.172973 0.000000 5.243975 4.885294 6.572496 6.990126 2.652637 7.680506 8.485042 8.080599 6.375606 7.092104 7.445225 7.770819 4.995797 6.216741 4.266092 4.816652 3.204107 3.921111 2.970714 7.425543 8.662395 2.149496 1.083417 3.401370 2.155203 3.882485 3.388829 7.923975 8.399080 7.374476 8.734488 8.026102 5.486242 5.840535 6.960858 5.692312 3.081737 4.293118 6.984101 9.405423 0.000000 6.254000 4.889835 8.346490 8.368121 2.597614 7.493139 8.231029 6.744314 7.598755 9.332173 7.950679 9.603713 6.135379 9.047356 5.312121 5.818911 4.010799 4.673999 3.597448 6.554061 7.778338 2.143079 3.399521 1.083200 3.881238 2.159606 3.389674 10.236489 9.035306 7.764179 10.325351 10.066776 8.259809 8.900955 9.987510 6.701245 3.657927 4.841112 5.983178 8.372593 4.285086 0.000000 6.551835 2.868353 8.433050 9.236174 4.563251 9.677107 10.629161 10.003211 8.440305 9.042831 9.373205 9.930203 7.124696 8.158195 6.109114 7.168584 5.020739 6.287340 5.130604 9.283074 10.762628 3.389784 2.152207 3.880790 1.082627 3.409241 2.155164 9.724337 10.341335 9.082709 10.847766 10.262943 7.610449 7.542804 8.882944 8.108894 4.393030 6.672865 8.638396 11.558284 2.490154 4.963860 0.000000 7.398755 2.870966 9.892846 10.330671 4.535372 9.538689 10.436203 8.963865 9.411179 10.903597 9.791414 11.435299 7.976945 10.491725 6.892477 7.886718 5.580730 6.790037 5.524928 8.609585 10.071174 3.388971 3.881799 2.153983 3.410119 1.082657 2.154322 11.701504 10.876815 9.414140 12.179063 11.940214 9.814096 10.115578 11.425773 8.855744 4.825445 7.043465 7.859165 10.739908 4.965136 2.495875 4.301244 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3059305 0.0802571 0.0725998 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= 712 RedAO= T EigKep= 1.18D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.00D-07 NBFU= 709 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97310139588 -2044.97310140 1 2.038179458741e+03 -1.029123438539e+04 3.466614474134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 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. PT1276.200S Tue Jul 13 15:06:32 2021 GINC-BELVIS17 PAULAPLA 13-Jul-2021 0 Wavefunction difenoconazole_RR CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9731014 RMSD=3.427e-09 Dipole=0.8909913,-1.8270614,-0.0531152 Quadrupole=3.3427735,-4.3777161,1.0349426,-16.9687534,2.1179553,5.3642472 PG=C01 [X(C19H17Cl2N3O3)] 0 0.6686831968 -0.5180503151 2.3434555035 0 -7.1253639747 -1.7159188199 0.8913995098 0 3.3276206909 -1.26731887 1.0415151409 0 3.9217187373 -0.17719296 -0.8729554394 0 -2.2667440045 0.3698549019 -1.7460215174 0 3.1476224022 2.3797548333 0.5335757193 0 3.9403002898 2.9465311823 -0.4154531345 0 2.0747185789 4.1811481607 -0.1033893245 0 3.0696660399 -0.1035012347 0.2606033487 0 4.1644439978 -2.1672416911 0.2713501543 0 3.4708409422 1.1024594615 1.1445569241 0 4.916545963 -1.180747701 -0.6113532942 0 1.6192385505 -0.021445677 -0.2212566436 0 3.3274177113 -3.1827047232 -0.4900241513 0 0.507809299 -0.1825803567 0.6126820494 0 1.3575721832 0.2877910755 -1.5629342749 0 -0.7992107737 -0.076370095 0.1430564793 0 0.068362158 0.402177952 -2.0599048133 0 -1.0118054664 0.2108055256 -1.2020695534 0 2.0402660998 3.1274846806 0.6988298277 0 3.2559697478 4.0222754163 -0.7623228467 0 -3.3772891995 -0.1370956585 -1.0799131084 0 -3.5341018279 -1.5105051579 -0.912131586 0 -4.3524814522 0.7574807116 -0.6571350411 0 -4.6859134173 -1.9979514123 -0.301788697 0 -5.5117893558 0.2742176785 -0.0525970102 0 -5.6610183442 -1.0976340336 0.120031237 0 4.8240760937 -2.6595055118 0.9877628174 0 4.5454559958 1.0567449321 1.3180037828 0 2.9547982675 1.044091383 2.1004782239 0 5.7727972412 -0.7414335556 -0.0887717858 0 5.2358226568 -1.5911873746 -1.5691229485 0 2.7015695506 -2.6900733641 -1.2387232084 0 2.6809901908 -3.7307426994 0.1997925617 0 3.9808254661 -3.899535945 -0.9963120352 0 2.1945572824 0.4339902705 -2.2314089302 0 -1.6309915824 -0.2102156242 0.8205532224 0 -0.1113049003 0.6374291678 -3.1018104402 0 1.260315419 2.8676703783 1.3975439299 0 3.6209108804 4.7143818153 -1.5060661925 0 -2.7617440219 -2.1892364954 -1.2535681103 0 -4.204140962 1.8205376174 -0.8028300599 0 -4.8233807262 -3.0629382842 -0.1639971785 0 -6.2812963871 0.959233438 0.2802078076 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF57 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 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 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 739 A 712 A 712 1142 739 105 105 2741.5241602656 44 44 44 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 -0.0530072879 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.018137 0.000000 3.053916 10.463683 0.000000 4.587344 11.292416 2.281781 0.000000 5.111647 5.908691 6.461239 6.273641 0.000000 4.221147 11.065118 3.686672 3.019195 6.208995 0.000000 5.506213 12.078710 4.500518 3.157104 6.851064 1.360231 0.000000 5.481464 10.972991 5.706695 4.795704 6.006038 2.191316 2.258774 0.000000 3.205440 10.341007 1.425074 1.419993 5.720829 2.499430 3.243109 4.413687 0.000000 4.385635 11.315826 1.450272 2.308386 7.201863 4.666676 5.164553 6.693985 2.336168 0.000000 3.451883 10.967539 2.376337 2.431287 6.466223 1.452326 2.460615 3.603450 1.548114 3.454638 0.000000 5.216742 12.147109 2.294374 1.437094 7.435825 4.137285 4.245688 6.089658 2.309055 1.522496 3.222781 0.000000 2.779914 8.976487 2.462796 2.397996 4.192718 2.944740 3.772788 4.228847 1.530576 3.365289 2.560672 3.516873 0.000000 4.711460 10.645207 2.452410 3.087544 6.744839 5.658714 6.160253 7.479644 3.179838 1.520352 4.588579 2.558883 3.603286 0.000000 1.770310 7.790645 3.051539 3.723161 3.683316 3.679733 4.757142 4.691491 2.587146 4.174490 3.273190 4.683114 1.398818 4.262265 0.000000 4.047694 9.055320 3.616990 2.695761 3.629865 3.460628 3.880219 4.219336 2.531732 4.155757 3.529886 3.965906 1.401498 4.132284 2.382573 0.000000 2.681707 6.577868 4.388203 4.830075 2.433390 4.665035 5.649144 5.142632 3.870757 5.387585 4.541584 5.870150 2.446352 5.203765 1.392886 2.773938 0.000000 4.538368 8.058922 4.798832 4.073435 2.356329 4.485398 4.916285 4.704682 3.827309 5.367919 4.726080 5.301777 2.442397 5.092873 2.770880 1.386408 2.415518 0.000000 3.990742 6.743180 5.103836 4.959690 1.376972 5.001764 5.711945 5.147558 4.347023 5.883845 5.137686 6.118065 2.817504 5.554438 2.399438 2.397937 1.391772 1.392576 0.000000 4.227997 10.368434 4.592278 4.114762 5.668523 1.346346 2.210091 1.324745 3.419207 5.720926 2.519116 5.343260 3.307504 6.548941 3.648613 3.693983 4.316966 4.350439 4.629857 0.000000 6.079019 11.976383 5.589166 4.253351 6.693893 2.094986 1.321307 1.361906 4.254776 6.340657 3.493950 5.463676 4.395830 7.210478 5.208055 4.265122 5.836360 4.994964 5.738866 2.100846 0.000000 5.313612 4.519604 7.122758 7.302052 1.390687 7.177211 7.968524 7.023191 6.584933 7.926231 7.306275 8.372363 5.071090 7.387611 4.238035 4.778363 2.854090 3.622667 2.394049 6.570488 7.835902 0.000000 5.408070 4.023939 7.138565 7.574201 2.416055 7.865725 8.716568 8.031678 6.853081 7.816619 7.754146 8.462426 5.408468 7.074947 4.519456 5.252227 3.263402 4.237156 3.067402 7.428306 8.760090 1.392478 0.000000 5.986870 4.025487 8.122142 8.329621 2.384581 7.765380 8.580244 7.303221 7.528068 9.052851 8.035514 9.469620 6.038059 8.633298 5.110634 5.800499 3.736488 4.651651 3.428691 6.951459 8.280005 1.389247 2.424568 0.000000 6.152977 2.730231 8.158126 8.816616 3.680312 9.012571 9.943460 9.161156 8.003389 8.870511 8.845174 9.642141 6.608177 8.102626 5.577328 6.583223 4.358534 5.608452 4.380432 8.515446 9.976409 2.404321 1.391687 2.798188 0.000000 6.675852 2.730457 9.039280 9.479865 3.661578 8.930974 9.829289 8.533568 8.595472 9.984746 9.099825 10.544160 7.139147 9.501223 6.073453 7.033451 4.729650 5.931589 4.644907 8.107979 9.561655 2.404298 2.799158 1.393917 2.430416 0.000000 6.733844 1.766803 9.037342 9.677917 4.142074 9.479209 10.432034 9.367875 8.788226 9.884668 9.448858 10.603146 7.367279 9.247252 6.255754 7.349312 4.967966 6.310892 5.007509 8.803205 10.320111 2.752802 2.399916 2.399522 1.392599 1.390700 0.000000 4.867343 11.987025 2.044615 3.230851 8.181096 5.330190 5.846172 7.452793 3.184317 1.091185 4.001026 2.180011 4.323433 2.167390 4.990591 5.216250 6.245596 6.424873 6.862329 6.428245 7.082934 8.826111 8.648060 9.929285 9.619797 10.794406 10.636240 0.000000 4.308236 12.003237 2.638341 2.590744 7.501076 2.078370 2.634839 4.229279 2.154582 3.410974 1.089482 2.977667 3.477724 4.767129 4.282055 4.365054 5.588373 5.646512 6.160320 3.308673 3.845114 8.363322 8.766044 9.119431 9.857641 10.180328 10.499934 3.741284 0.000000 2.779505 10.520893 2.569634 3.356751 6.520327 2.067937 3.304603 3.933535 2.171475 3.888652 1.087884 4.019004 2.882628 4.971454 3.115448 4.067396 4.379443 5.104151 5.228301 2.672361 4.141970 7.183691 7.596552 7.815556 8.567694 8.769923 9.096233 4.295226 1.772743 0.000000 5.658411 12.972005 2.744630 2.088014 8.283457 4.125612 4.131083 6.156932 2.799275 2.179316 3.196880 1.095105 4.217580 3.478605 5.340829 4.767250 6.609640 6.142784 6.940967 5.433289 5.429642 9.223430 9.374847 10.251393 10.536073 11.330258 11.441268 2.395412 2.592071 3.990242 0.000000 6.108900 12.604311 3.249855 2.052047 7.756641 4.954826 4.858006 6.742463 3.202084 2.206135 4.211289 1.089826 4.166595 2.709131 5.394308 4.309458 6.453515 5.560308 6.512662 6.133601 6.006805 8.748680 8.794869 9.913805 10.010616 11.013208 11.038024 2.801518 3.977895 5.061002 1.789375 0.000000 4.656427 10.102229 2.759648 2.817289 5.857017 5.389171 5.829540 6.992540 3.012280 2.166489 4.544789 2.752776 3.054219 1.093125 3.811536 3.283157 4.582164 4.143687 4.712281 6.167286 6.752033 6.595107 6.354655 7.872961 7.478755 8.812104 8.620612 3.076233 4.896470 5.015813 3.814712 2.781933 0.000000 4.355004 10.035059 2.682366 3.913810 6.714251 6.137372 6.822784 7.940875 3.648513 2.156453 4.987613 3.486853 3.881170 1.092731 4.181226 4.583367 5.046727 5.386380 5.580122 6.906146 7.833617 7.159238 6.692772 8.387383 7.584551 9.122776 8.748070 2.522155 5.258010 5.146515 4.310280 3.772788 1.775597 0.000000 5.792994 11.475151 3.392342 3.724855 7.604070 6.516462 6.870784 8.350330 4.101210 2.154420 5.464738 2.900961 4.606234 1.094128 5.335397 4.973553 6.226034 5.911289 6.470209 7.484537 7.958345 8.264672 7.885980 9.552322 8.900042 10.412519 10.102575 2.487026 5.499053 5.923031 3.742780 2.689164 1.777093 1.774466 0.000000 4.915695 10.061559 3.858797 2.280795 4.488087 3.512759 3.557833 4.310919 2.695336 4.112258 3.670544 3.555444 2.139889 4.170884 3.363649 1.081100 3.855023 2.133338 3.374924 3.983091 4.020025 5.718178 6.191857 6.741417 7.548420 8.010027 8.341775 5.181424 4.302659 4.440207 4.333165 3.713390 3.316965 4.846892 4.847233 0.000000 2.775337 5.697393 5.074852 5.805313 2.707022 5.442927 6.521660 5.819797 4.735094 6.141551 5.277953 6.772188 3.418333 5.927827 2.149056 3.854937 1.081099 3.399981 2.156769 4.963184 6.655965 2.581990 2.883536 3.244458 3.713246 4.007201 4.185613 6.906148 6.324646 4.923511 7.478312 7.400728 5.400130 5.601129 6.957340 4.936020 0.000000 5.620893 8.407199 5.711517 4.679389 2.560406 5.183854 5.381819 5.131001 4.687577 6.125881 5.574913 5.898087 3.424396 5.765385 3.853981 2.155919 3.392917 1.083139 2.145210 5.027375 5.316853 3.918496 4.596069 4.896777 5.975985 6.212476 6.647558 7.207799 6.433973 6.052286 6.752949 5.992298 4.738737 6.146415 6.462407 2.473052 4.291024 0.000000 3.564812 9.570010 4.636663 4.637826 5.344271 2.132236 3.236587 2.154362 3.659815 5.920525 2.840140 5.813207 3.331116 6.666548 3.238256 3.928062 3.805622 4.410596 4.356542 1.078901 3.159236 6.055889 6.891260 6.338619 7.868904 7.395290 8.078400 6.589232 3.752056 2.586664 5.966344 6.669871 6.317882 6.855070 7.676380 4.468211 4.262154 5.205719 0.000000 7.135321 12.750648 6.508220 4.941540 7.320995 3.136020 2.101605 2.154658 5.161103 7.128210 4.482667 6.101781 5.299574 7.967588 6.177438 4.971986 6.723718 5.614485 6.468128 3.142968 1.079513 8.526033 9.502430 8.941629 10.747513 10.258355 11.071492 7.876611 4.712586 5.188632 6.033677 6.509387 7.466098 8.666806 8.636490 4.569722 7.566194 5.753032 4.172973 0.000000 5.243975 4.885294 6.572496 6.990126 2.652637 7.680506 8.485042 8.080599 6.375606 7.092104 7.445225 7.770819 4.995797 6.216741 4.266092 4.816652 3.204107 3.921111 2.970714 7.425543 8.662395 2.149496 1.083417 3.401370 2.155203 3.882485 3.388829 7.923975 8.399080 7.374476 8.734488 8.026102 5.486242 5.840535 6.960858 5.692312 3.081737 4.293118 6.984101 9.405423 0.000000 6.254000 4.889835 8.346490 8.368121 2.597614 7.493139 8.231029 6.744314 7.598755 9.332173 7.950679 9.603713 6.135379 9.047356 5.312121 5.818911 4.010799 4.673999 3.597448 6.554061 7.778338 2.143079 3.399521 1.083200 3.881238 2.159606 3.389674 10.236489 9.035306 7.764179 10.325351 10.066776 8.259809 8.900955 9.987510 6.701245 3.657927 4.841112 5.983178 8.372593 4.285086 0.000000 6.551835 2.868353 8.433050 9.236174 4.563251 9.677107 10.629161 10.003211 8.440305 9.042831 9.373205 9.930203 7.124696 8.158195 6.109114 7.168584 5.020739 6.287340 5.130604 9.283074 10.762628 3.389784 2.152207 3.880790 1.082627 3.409241 2.155164 9.724337 10.341335 9.082709 10.847766 10.262943 7.610449 7.542804 8.882944 8.108894 4.393030 6.672865 8.638396 11.558284 2.490154 4.963860 0.000000 7.398755 2.870966 9.892846 10.330671 4.535372 9.538689 10.436203 8.963865 9.411179 10.903597 9.791414 11.435299 7.976945 10.491725 6.892477 7.886718 5.580730 6.790037 5.524928 8.609585 10.071174 3.388971 3.881799 2.153983 3.410119 1.082657 2.154322 11.701504 10.876815 9.414140 12.179063 11.940214 9.814096 10.115578 11.425773 8.855744 4.825445 7.043465 7.859165 10.739908 4.965136 2.495875 4.301244 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3059305 0.0802571 0.0725998 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= 712 RedAO= T EigKep= 1.18D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.00D-07 NBFU= 709 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97310139588 -2044.97310140 1 2.038179458741e+03 -1.029123438539e+04 3.466614474134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6930 264.19 0.0302 0.000 105 106 0.65907 -2044.80063718 2 Singlet-A 4.9632 249.81 0.1945 0.000 101 107 -0.12133 103 106 -0.12737 104 106 0.14845 105 107 0.57361 105 108 0.26794 3 Singlet-A 5.0515 245.44 0.1313 0.000 101 107 -0.17373 103 109 -0.10193 104 106 0.20313 104 109 -0.13142 105 107 -0.37176 105 108 0.46507 4 Singlet-A 5.2491 236.20 0.0249 0.000 101 107 -0.11394 104 106 0.55028 105 108 -0.32468 105 109 0.16243 5 Singlet-A 5.3800 230.46 0.0241 0.000 103 106 0.25972 104 107 0.25350 105 108 0.11407 105 109 0.55921 6 Singlet-A 5.4825 226.15 0.0657 0.000 102 106 0.18974 102 108 0.11930 103 106 0.54148 103 108 0.17247 104 106 0.10944 104 107 -0.21105 104 108 -0.13466 105 109 -0.13776 7 Singlet-A 5.5127 224.91 0.0424 0.000 101 107 0.11467 102 106 0.17552 102 107 -0.15259 102 108 0.19267 103 106 0.13756 103 107 0.22450 104 106 0.11847 104 107 0.27381 104 108 0.38411 105 106 -0.16197 105 108 -0.14917 8 Singlet-A 5.5916 221.73 0.1394 0.000 102 106 0.46755 103 106 -0.11403 103 107 -0.16733 103 108 0.17613 104 106 -0.19498 104 107 0.12313 105 110 0.31014 9 Singlet-A 5.6169 220.73 0.0257 0.000 102 106 -0.24809 103 107 0.11562 104 110 0.13119 105 110 0.59380 10 Singlet-A 5.6841 218.12 0.0049 0.000 101 106 -0.14778 102 106 0.14726 102 107 0.22433 102 109 -0.17234 103 107 0.36332 103 108 0.15914 103 109 -0.21314 104 107 -0.30623 104 108 0.13894 105 109 0.17329 PT68738.400S Tue Jul 13 16:18:18 2021 GINC-BELVIS17 PAULAPLA 13-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9731014 RMSD=4.576e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.6686831968 -0.5180503151 2.3434555035 0 -7.1253639747 -1.7159188199 0.8913995098 0 3.3276206909 -1.26731887 1.0415151409 0 3.9217187373 -0.17719296 -0.8729554394 0 -2.2667440045 0.3698549019 -1.7460215174 0 3.1476224022 2.3797548333 0.5335757193 0 3.9403002898 2.9465311823 -0.4154531345 0 2.0747185789 4.1811481607 -0.1033893245 0 3.0696660399 -0.1035012347 0.2606033487 0 4.1644439978 -2.1672416911 0.2713501543 0 3.4708409422 1.1024594615 1.1445569241 0 4.916545963 -1.180747701 -0.6113532942 0 1.6192385505 -0.021445677 -0.2212566436 0 3.3274177113 -3.1827047232 -0.4900241513 0 0.507809299 -0.1825803567 0.6126820494 0 1.3575721832 0.2877910755 -1.5629342749 0 -0.7992107737 -0.076370095 0.1430564793 0 0.068362158 0.402177952 -2.0599048133 0 -1.0118054664 0.2108055256 -1.2020695534 0 2.0402660998 3.1274846806 0.6988298277 0 3.2559697478 4.0222754163 -0.7623228467 0 -3.3772891995 -0.1370956585 -1.0799131084 0 -3.5341018279 -1.5105051579 -0.912131586 0 -4.3524814522 0.7574807116 -0.6571350411 0 -4.6859134173 -1.9979514123 -0.301788697 0 -5.5117893558 0.2742176785 -0.0525970102 0 -5.6610183442 -1.0976340336 0.120031237 0 4.8240760937 -2.6595055118 0.9877628174 0 4.5454559958 1.0567449321 1.3180037828 0 2.9547982675 1.044091383 2.1004782239 0 5.7727972412 -0.7414335556 -0.0887717858 0 5.2358226568 -1.5911873746 -1.5691229485 0 2.7015695506 -2.6900733641 -1.2387232084 0 2.6809901908 -3.7307426994 0.1997925617 0 3.9808254661 -3.899535945 -0.9963120352 0 2.1945572824 0.4339902705 -2.2314089302 0 -1.6309915824 -0.2102156242 0.8205532224 0 -0.1113049003 0.6374291678 -3.1018104402 0 1.260315419 2.8676703783 1.3975439299 0 3.6209108804 4.7143818153 -1.5060661925 0 -2.7617440219 -2.1892364954 -1.2535681103 0 -4.204140962 1.8205376174 -0.8028300599 0 -4.8233807262 -3.0629382842 -0.1639971785 0 -6.2812963871 0.959233438 0.2802078076 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF57 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 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 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 1384 A 1222 A 1222 1787 1384 105 105 2741.5241602656 44 44 44 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 -0.0530072879 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.018137 0.000000 3.053916 10.463683 0.000000 4.587344 11.292416 2.281781 0.000000 5.111647 5.908691 6.461239 6.273641 0.000000 4.221147 11.065118 3.686672 3.019195 6.208995 0.000000 5.506213 12.078710 4.500518 3.157104 6.851064 1.360231 0.000000 5.481464 10.972991 5.706695 4.795704 6.006038 2.191316 2.258774 0.000000 3.205440 10.341007 1.425074 1.419993 5.720829 2.499430 3.243109 4.413687 0.000000 4.385635 11.315826 1.450272 2.308386 7.201863 4.666676 5.164553 6.693985 2.336168 0.000000 3.451883 10.967539 2.376337 2.431287 6.466223 1.452326 2.460615 3.603450 1.548114 3.454638 0.000000 5.216742 12.147109 2.294374 1.437094 7.435825 4.137285 4.245688 6.089658 2.309055 1.522496 3.222781 0.000000 2.779914 8.976487 2.462796 2.397996 4.192718 2.944740 3.772788 4.228847 1.530576 3.365289 2.560672 3.516873 0.000000 4.711460 10.645207 2.452410 3.087544 6.744839 5.658714 6.160253 7.479644 3.179838 1.520352 4.588579 2.558883 3.603286 0.000000 1.770310 7.790645 3.051539 3.723161 3.683316 3.679733 4.757142 4.691491 2.587146 4.174490 3.273190 4.683114 1.398818 4.262265 0.000000 4.047694 9.055320 3.616990 2.695761 3.629865 3.460628 3.880219 4.219336 2.531732 4.155757 3.529886 3.965906 1.401498 4.132284 2.382573 0.000000 2.681707 6.577868 4.388203 4.830075 2.433390 4.665035 5.649144 5.142632 3.870757 5.387585 4.541584 5.870150 2.446352 5.203765 1.392886 2.773938 0.000000 4.538368 8.058922 4.798832 4.073435 2.356329 4.485398 4.916285 4.704682 3.827309 5.367919 4.726080 5.301777 2.442397 5.092873 2.770880 1.386408 2.415518 0.000000 3.990742 6.743180 5.103836 4.959690 1.376972 5.001764 5.711945 5.147558 4.347023 5.883845 5.137686 6.118065 2.817504 5.554438 2.399438 2.397937 1.391772 1.392576 0.000000 4.227997 10.368434 4.592278 4.114762 5.668523 1.346346 2.210091 1.324745 3.419207 5.720926 2.519116 5.343260 3.307504 6.548941 3.648613 3.693983 4.316966 4.350439 4.629857 0.000000 6.079019 11.976383 5.589166 4.253351 6.693893 2.094986 1.321307 1.361906 4.254776 6.340657 3.493950 5.463676 4.395830 7.210478 5.208055 4.265122 5.836360 4.994964 5.738866 2.100846 0.000000 5.313612 4.519604 7.122758 7.302052 1.390687 7.177211 7.968524 7.023191 6.584933 7.926231 7.306275 8.372363 5.071090 7.387611 4.238035 4.778363 2.854090 3.622667 2.394049 6.570488 7.835902 0.000000 5.408070 4.023939 7.138565 7.574201 2.416055 7.865725 8.716568 8.031678 6.853081 7.816619 7.754146 8.462426 5.408468 7.074947 4.519456 5.252227 3.263402 4.237156 3.067402 7.428306 8.760090 1.392478 0.000000 5.986870 4.025487 8.122142 8.329621 2.384581 7.765380 8.580244 7.303221 7.528068 9.052851 8.035514 9.469620 6.038059 8.633298 5.110634 5.800499 3.736488 4.651651 3.428691 6.951459 8.280005 1.389247 2.424568 0.000000 6.152977 2.730231 8.158126 8.816616 3.680312 9.012571 9.943460 9.161156 8.003389 8.870511 8.845174 9.642141 6.608177 8.102626 5.577328 6.583223 4.358534 5.608452 4.380432 8.515446 9.976409 2.404321 1.391687 2.798188 0.000000 6.675852 2.730457 9.039280 9.479865 3.661578 8.930974 9.829289 8.533568 8.595472 9.984746 9.099825 10.544160 7.139147 9.501223 6.073453 7.033451 4.729650 5.931589 4.644907 8.107979 9.561655 2.404298 2.799158 1.393917 2.430416 0.000000 6.733844 1.766803 9.037342 9.677917 4.142074 9.479209 10.432034 9.367875 8.788226 9.884668 9.448858 10.603146 7.367279 9.247252 6.255754 7.349312 4.967966 6.310892 5.007509 8.803205 10.320111 2.752802 2.399916 2.399522 1.392599 1.390700 0.000000 4.867343 11.987025 2.044615 3.230851 8.181096 5.330190 5.846172 7.452793 3.184317 1.091185 4.001026 2.180011 4.323433 2.167390 4.990591 5.216250 6.245596 6.424873 6.862329 6.428245 7.082934 8.826111 8.648060 9.929285 9.619797 10.794406 10.636240 0.000000 4.308236 12.003237 2.638341 2.590744 7.501076 2.078370 2.634839 4.229279 2.154582 3.410974 1.089482 2.977667 3.477724 4.767129 4.282055 4.365054 5.588373 5.646512 6.160320 3.308673 3.845114 8.363322 8.766044 9.119431 9.857641 10.180328 10.499934 3.741284 0.000000 2.779505 10.520893 2.569634 3.356751 6.520327 2.067937 3.304603 3.933535 2.171475 3.888652 1.087884 4.019004 2.882628 4.971454 3.115448 4.067396 4.379443 5.104151 5.228301 2.672361 4.141970 7.183691 7.596552 7.815556 8.567694 8.769923 9.096233 4.295226 1.772743 0.000000 5.658411 12.972005 2.744630 2.088014 8.283457 4.125612 4.131083 6.156932 2.799275 2.179316 3.196880 1.095105 4.217580 3.478605 5.340829 4.767250 6.609640 6.142784 6.940967 5.433289 5.429642 9.223430 9.374847 10.251393 10.536073 11.330258 11.441268 2.395412 2.592071 3.990242 0.000000 6.108900 12.604311 3.249855 2.052047 7.756641 4.954826 4.858006 6.742463 3.202084 2.206135 4.211289 1.089826 4.166595 2.709131 5.394308 4.309458 6.453515 5.560308 6.512662 6.133601 6.006805 8.748680 8.794869 9.913805 10.010616 11.013208 11.038024 2.801518 3.977895 5.061002 1.789375 0.000000 4.656427 10.102229 2.759648 2.817289 5.857017 5.389171 5.829540 6.992540 3.012280 2.166489 4.544789 2.752776 3.054219 1.093125 3.811536 3.283157 4.582164 4.143687 4.712281 6.167286 6.752033 6.595107 6.354655 7.872961 7.478755 8.812104 8.620612 3.076233 4.896470 5.015813 3.814712 2.781933 0.000000 4.355004 10.035059 2.682366 3.913810 6.714251 6.137372 6.822784 7.940875 3.648513 2.156453 4.987613 3.486853 3.881170 1.092731 4.181226 4.583367 5.046727 5.386380 5.580122 6.906146 7.833617 7.159238 6.692772 8.387383 7.584551 9.122776 8.748070 2.522155 5.258010 5.146515 4.310280 3.772788 1.775597 0.000000 5.792994 11.475151 3.392342 3.724855 7.604070 6.516462 6.870784 8.350330 4.101210 2.154420 5.464738 2.900961 4.606234 1.094128 5.335397 4.973553 6.226034 5.911289 6.470209 7.484537 7.958345 8.264672 7.885980 9.552322 8.900042 10.412519 10.102575 2.487026 5.499053 5.923031 3.742780 2.689164 1.777093 1.774466 0.000000 4.915695 10.061559 3.858797 2.280795 4.488087 3.512759 3.557833 4.310919 2.695336 4.112258 3.670544 3.555444 2.139889 4.170884 3.363649 1.081100 3.855023 2.133338 3.374924 3.983091 4.020025 5.718178 6.191857 6.741417 7.548420 8.010027 8.341775 5.181424 4.302659 4.440207 4.333165 3.713390 3.316965 4.846892 4.847233 0.000000 2.775337 5.697393 5.074852 5.805313 2.707022 5.442927 6.521660 5.819797 4.735094 6.141551 5.277953 6.772188 3.418333 5.927827 2.149056 3.854937 1.081099 3.399981 2.156769 4.963184 6.655965 2.581990 2.883536 3.244458 3.713246 4.007201 4.185613 6.906148 6.324646 4.923511 7.478312 7.400728 5.400130 5.601129 6.957340 4.936020 0.000000 5.620893 8.407199 5.711517 4.679389 2.560406 5.183854 5.381819 5.131001 4.687577 6.125881 5.574913 5.898087 3.424396 5.765385 3.853981 2.155919 3.392917 1.083139 2.145210 5.027375 5.316853 3.918496 4.596069 4.896777 5.975985 6.212476 6.647558 7.207799 6.433973 6.052286 6.752949 5.992298 4.738737 6.146415 6.462407 2.473052 4.291024 0.000000 3.564812 9.570010 4.636663 4.637826 5.344271 2.132236 3.236587 2.154362 3.659815 5.920525 2.840140 5.813207 3.331116 6.666548 3.238256 3.928062 3.805622 4.410596 4.356542 1.078901 3.159236 6.055889 6.891260 6.338619 7.868904 7.395290 8.078400 6.589232 3.752056 2.586664 5.966344 6.669871 6.317882 6.855070 7.676380 4.468211 4.262154 5.205719 0.000000 7.135321 12.750648 6.508220 4.941540 7.320995 3.136020 2.101605 2.154658 5.161103 7.128210 4.482667 6.101781 5.299574 7.967588 6.177438 4.971986 6.723718 5.614485 6.468128 3.142968 1.079513 8.526033 9.502430 8.941629 10.747513 10.258355 11.071492 7.876611 4.712586 5.188632 6.033677 6.509387 7.466098 8.666806 8.636490 4.569722 7.566194 5.753032 4.172973 0.000000 5.243975 4.885294 6.572496 6.990126 2.652637 7.680506 8.485042 8.080599 6.375606 7.092104 7.445225 7.770819 4.995797 6.216741 4.266092 4.816652 3.204107 3.921111 2.970714 7.425543 8.662395 2.149496 1.083417 3.401370 2.155203 3.882485 3.388829 7.923975 8.399080 7.374476 8.734488 8.026102 5.486242 5.840535 6.960858 5.692312 3.081737 4.293118 6.984101 9.405423 0.000000 6.254000 4.889835 8.346490 8.368121 2.597614 7.493139 8.231029 6.744314 7.598755 9.332173 7.950679 9.603713 6.135379 9.047356 5.312121 5.818911 4.010799 4.673999 3.597448 6.554061 7.778338 2.143079 3.399521 1.083200 3.881238 2.159606 3.389674 10.236489 9.035306 7.764179 10.325351 10.066776 8.259809 8.900955 9.987510 6.701245 3.657927 4.841112 5.983178 8.372593 4.285086 0.000000 6.551835 2.868353 8.433050 9.236174 4.563251 9.677107 10.629161 10.003211 8.440305 9.042831 9.373205 9.930203 7.124696 8.158195 6.109114 7.168584 5.020739 6.287340 5.130604 9.283074 10.762628 3.389784 2.152207 3.880790 1.082627 3.409241 2.155164 9.724337 10.341335 9.082709 10.847766 10.262943 7.610449 7.542804 8.882944 8.108894 4.393030 6.672865 8.638396 11.558284 2.490154 4.963860 0.000000 7.398755 2.870966 9.892846 10.330671 4.535372 9.538689 10.436203 8.963865 9.411179 10.903597 9.791414 11.435299 7.976945 10.491725 6.892477 7.886718 5.580730 6.790037 5.524928 8.609585 10.071174 3.388971 3.881799 2.153983 3.410119 1.082657 2.154322 11.701504 10.876815 9.414140 12.179063 11.940214 9.814096 10.115578 11.425773 8.855744 4.825445 7.043465 7.859165 10.739908 4.965136 2.495875 4.301244 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3059305 0.0802571 0.0725998 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= 1222 RedAO= T EigKep= 1.13D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.14D-07 NBFU= 1217 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= 1343 1343 1343 1343 1343 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97794679492 -2045.06134800157 -0.083401206643 -2045.06126700815 0.000080993419 -2045.06188880149 -0.000621793338 -2045.06194360811 -0.000054806627 -2045.06195080681 -0.000007198696 -2045.06195144863 -0.000000641821 -2045.06195149471 -0.000000046081 -2045.06195150164 -0.000000006925 -2045.06195150229 -0.000000000652 -2045.06195150208 0.000000000209 -2045.06195150241 -0.000000000332 -2045.06195150 12 2.037766952069e+03 -1.029137048350e+04 3.467074228809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771008134 LenY= 3769091294 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. PT57616.900S Tue Jul 13 17:18:25 2021 GINC-BELVIS17 PAULAPLA 13-Jul-2021 0 Single Point difenoconazole_RR CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0619515 RMSD=4.442e-09 Dipole=0.8672765,-1.7756243,-0.0833793 Quadrupole=2.8412556,-4.260426,1.4191704,-16.7375272,2.4350671,5.1945069 PG=C01 [X(C19H17Cl2N3O3)] 0 0.6686831968 -0.5180503151 2.3434555035 0 -7.1253639747 -1.7159188199 0.8913995098 0 3.3276206909 -1.26731887 1.0415151409 0 3.9217187373 -0.17719296 -0.8729554394 0 -2.2667440045 0.3698549019 -1.7460215174 0 3.1476224022 2.3797548333 0.5335757193 0 3.9403002898 2.9465311823 -0.4154531345 0 2.0747185789 4.1811481607 -0.1033893245 0 3.0696660399 -0.1035012347 0.2606033487 0 4.1644439978 -2.1672416911 0.2713501543 0 3.4708409422 1.1024594615 1.1445569241 0 4.916545963 -1.180747701 -0.6113532942 0 1.6192385505 -0.021445677 -0.2212566436 0 3.3274177113 -3.1827047232 -0.4900241513 0 0.507809299 -0.1825803567 0.6126820494 0 1.3575721832 0.2877910755 -1.5629342749 0 -0.7992107737 -0.076370095 0.1430564793 0 0.068362158 0.402177952 -2.0599048133 0 -1.0118054664 0.2108055256 -1.2020695534 0 2.0402660998 3.1274846806 0.6988298277 0 3.2559697478 4.0222754163 -0.7623228467 0 -3.3772891995 -0.1370956585 -1.0799131084 0 -3.5341018279 -1.5105051579 -0.912131586 0 -4.3524814522 0.7574807116 -0.6571350411 0 -4.6859134173 -1.9979514123 -0.301788697 0 -5.5117893558 0.2742176785 -0.0525970102 0 -5.6610183442 -1.0976340336 0.120031237 0 4.8240760937 -2.6595055118 0.9877628174 0 4.5454559958 1.0567449321 1.3180037828 0 2.9547982675 1.044091383 2.1004782239 0 5.7727972412 -0.7414335556 -0.0887717858 0 5.2358226568 -1.5911873746 -1.5691229485 0 2.7015695506 -2.6900733641 -1.2387232084 0 2.6809901908 -3.7307426994 0.1997925617 0 3.9808254661 -3.899535945 -0.9963120352 0 2.1945572824 0.4339902705 -2.2314089302 0 -1.6309915824 -0.2102156242 0.8205532224 0 -0.1113049003 0.6374291678 -3.1018104402 0 1.260315419 2.8676703783 1.3975439299 0 3.6209108804 4.7143818153 -1.5060661925 0 -2.7617440219 -2.1892364954 -1.2535681103 0 -4.204140962 1.8205376174 -0.8028300599 0 -4.8233807262 -3.0629382842 -0.1639971785 0 -6.2812963871 0.959233438 0.2802078076