Gaussian 16 GINC-CADMIO PAULAPLA Optimization etaconazole_RR CONF47 water EM64L-G16RevC.01 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523672/Gau-1741.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523672/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF47/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 etaconazole_RR CONF47 water 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7325 1.7273 1.4001 1.426 1.3989 1.4168 1.3368 1.4383 1.3341 1.3068 1.3098 1.3469 1.5364 1.5255 1.5173 1.513 1.0983 1.0974 1.0885 1.0881 1.0883 1.3947 1.3916 1.5219 1.0935 1.0922 1.0913 1.0895 1.0912 1.3867 1.3846 1.0799 1.3835 1.081 1.3829 1.0808 1.078 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.9519 107.7689 122.2587 109.6329 127.4246 102.2813 101.8867 106.9179 109.062 109.7229 109.1509 111.8507 110.053 101.8044 110.6175 109.2826 115.087 110.3546 109.3986 102.8116 111.1507 108.5758 111.591 113.801 108.7848 110.8361 108.5257 108.7712 111.214 109.9033 107.4941 122.8786 119.9693 117.1287 111.3335 109.5077 109.13 110.2585 109.461 107.0464 112.0718 110.7812 111.2959 107.2571 107.683 107.5366 121.9931 116.1172 121.8888 122.2145 119.6033 118.1822 118.9736 120.2691 120.7573 118.8405 120.1084 121.051 110.6304 123.0701 126.2803 119.1314 119.9148 120.9537 115.5583 121.4154 123.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -1.7008 116.1966 -123.1884 20.2955 143.0761 -96.4212 -19.5907 -137.4299 100.5424 31.5173 -87.995 152.3835 -172.0529 -0.8806 88.4232 -149.1743 -32.5119 -81.0901 41.3124 157.9748 1.1027 179.5974 171.6975 -9.8077 0.4118 -179.0961 -0.7783 -179.2135 0.217 179.7161 -59.1195 -179.9435 61.1437 57.3626 -63.4614 177.6258 -179.5319 59.6441 -59.2687 168.7665 -13.0468 50.2883 -131.525 -71.2207 106.966 -30.9397 88.2663 -148.1567 -150.6125 -31.4065 92.1705 84.9962 -155.7978 -32.2208 177.6591 -60.151 56.725 -67.666 54.5239 171.3999 57.2255 179.4155 -63.7085 -1.3869 178.2518 -179.6219 0.0168 -178.3913 1.6088 -0.1024 179.8978 62.5076 -177.7387 -58.1463 -59.2473 60.5064 -179.9013 -176.7524 -56.9988 62.5936 179.659 -0.3794 0.0002 179.9618 0.1678 -179.8962 -179.8323 0.1036 -179.8133 0.0661 0.2253 -179.8953 179.7309 -0.1475 -0.2044 179.9172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2017.6453045024 36 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= 568 RedAO= T EigKep= 2.13D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.06D-07 NBFU= 565 Berny optimization. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00431 0.00495 0.00589 0.00885 0.01084 0.01273 0.01566 0.01890 0.02212 0.02245 0.02265 0.02285 0.02303 0.02304 0.02311 0.02648 0.02669 0.03513 0.03773 0.04094 0.04348 0.04597 0.04770 0.04982 0.05174 0.05459 0.05561 0.05629 0.05851 0.06478 0.06877 0.08194 0.08266 0.09104 0.09506 0.10438 0.11001 0.11127 0.12134 0.12802 0.14831 0.15791 0.15881 0.15995 0.16000 0.16001 0.16003 0.16006 0.16048 0.16486 0.18878 0.20499 0.21942 0.22268 0.22421 0.23140 0.24138 0.24445 0.24642 0.24889 0.25007 0.26347 0.28021 0.29361 0.29465 0.30233 0.31049 0.32485 0.33038 0.33866 0.33998 0.34428 0.34563 0.34666 0.34720 0.34880 0.34960 0.34985 0.35084 0.35867 0.35869 0.35908 0.36153 0.36252 0.37370 0.37754 0.39590 0.40472 0.40890 0.43752 0.45082 0.45589 0.47934 0.48478 0.49032 0.50505 0.52080 0.53702 0.55948 0.60410 0.63399 -7.93142646e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.33923 3.32915 2.68246 2.74310 2.68723 2.71842 2.57675 2.74410 2.54096 2.49542 2.50680 2.57654 2.91608 2.90257 2.87243 2.86640 2.07153 2.07080 2.05635 2.05489 2.05594 2.64882 2.64277 2.89325 2.06887 2.06745 2.06738 2.06485 2.06799 2.63185 2.62765 2.04216 2.62354 2.04342 2.62321 2.04476 2.03620 2.03867 1.91026 1.87169 2.13182 1.91005 2.23001 1.79099 1.79089 1.85951 1.90289 1.91519 1.90081 1.95069 1.93283 1.77167 1.91303 1.89013 2.02326 1.92354 1.93227 1.79007 1.92496 1.88313 1.94299 1.99103 1.92593 1.93962 1.89361 1.89259 1.92834 1.90383 1.90523 2.15803 2.08248 2.04258 1.95071 1.89422 1.89227 1.92939 1.92070 1.87447 1.94423 1.93081 1.93875 1.88122 1.88323 1.88321 2.13695 2.01661 2.12962 2.13509 2.07033 2.07776 2.07095 2.10181 2.11043 2.06885 2.10414 2.11018 1.92761 2.14223 2.21324 2.07499 2.08896 2.11923 2.00507 2.12487 2.15318 -0.05439 1.99441 -2.16912 0.40297 2.55153 -1.62194 -0.34795 -2.39813 1.74395 0.58932 -1.48171 2.69670 -3.00595 -0.01377 1.59862 -2.56113 -0.49382 -1.36445 0.75899 2.82630 0.01830 -3.13802 2.99977 -0.15656 0.00519 -3.12500 -0.01399 -3.14011 0.00529 3.13527 -0.97762 -3.08066 1.10813 1.04486 -1.05818 3.13060 -3.08651 1.09363 -1.00077 2.96524 -0.19247 0.90638 -2.25133 -1.21636 1.90912 -0.59256 1.46575 -2.62387 -2.66374 -0.60544 1.58813 1.40767 -2.81721 -0.62364 3.12893 -1.02200 1.00889 -1.16246 0.96979 3.00069 1.04492 -3.10601 -1.07512 -0.00708 3.13734 -3.13290 0.01153 -3.13506 0.01282 -0.00853 3.13935 1.08788 -3.10317 -1.01213 -1.02407 1.06807 -3.12408 -3.09177 -0.99964 1.09140 3.13699 -0.00507 -0.00725 3.13387 0.00135 -3.13793 3.13662 -0.00265 -3.14102 -0.00048 0.00104 3.14159 -3.13930 0.00335 -0.00003 -3.14056 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 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 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -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 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00008 -0.00006 -0.00009 -0.00006 -0.00002 -0.00009 -0.00001 0.00002 -0.00003 -0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00007 -0.00002 -0.00000 -0.00000 -0.00005 -0.00000 -0.00002 0.00002 0.00000 -0.00007 -0.00005 0.00007 0.00003 -0.00010 -0.00004 -0.00005 0.00009 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00006 -0.00004 -0.00001 -0.00000 0.00006 0.00002 0.00006 -0.00011 -0.00003 0.00001 0.00005 0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00005 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00007 -0.00003 -0.00004 -0.00014 -0.00014 -0.00007 0.00003 0.00005 0.00001 0.00020 0.00015 0.00010 -0.00019 -0.00018 -0.00019 -0.00006 -0.00004 -0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00003 -0.00006 0.00005 -0.00005 0.00005 0.00001 -0.00000 0.00009 -0.00003 0.00001 -0.00003 -0.00010 -0.00015 0.00005 -0.00002 -0.00007 0.00002 -0.00005 -0.00010 -0.00008 0.00009 -0.00008 0.00009 -0.00005 0.00011 0.00008 0.00003 0.00011 0.00008 0.00003 0.00011 0.00012 0.00007 0.00015 0.00005 0.00005 0.00005 0.00008 0.00009 0.00008 0.00006 0.00006 0.00005 0.00007 0.00017 -0.00009 0.00001 -0.00016 -0.00015 -0.00001 0.00001 -0.00007 -0.00008 -0.00008 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 0.00008 0.00008 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00003 -0.00003 -0.00000 0.00005 0.00000 -0.00008 0.00000 0.00003 -0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00023 -0.00020 -0.00025 0.00009 0.00009 0.00007 0.00028 0.00024 0.00022 -0.00023 -0.00024 -0.00023 -0.00017 -0.00025 -0.00003 -0.00006 -0.00000 0.00006 0.00003 0.00008 0.00039 0.00006 0.00031 -0.00001 0.00004 0.00013 -0.00034 0.00000 0.00018 0.00009 -0.00017 -0.00016 -0.00021 -0.00011 -0.00009 -0.00014 -0.00007 -0.00005 -0.00011 0.00003 0.00007 0.00000 0.00004 -0.00002 0.00002 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00010 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 3.33920 3.32912 2.68246 2.74307 2.68723 2.71840 2.57672 2.74408 2.54096 2.49542 2.50678 2.57652 2.91606 2.90253 2.87247 2.86641 2.07152 2.07079 2.05636 2.05489 2.05593 2.64883 2.64276 2.89325 2.06886 2.06745 2.06738 2.06484 2.06798 2.63186 2.62764 2.04217 2.62355 2.04342 2.62321 2.04476 2.03621 2.03867 1.91022 1.87172 2.13181 1.91008 2.22998 1.79096 1.79089 1.85956 1.90289 1.91511 1.90081 1.95072 1.93283 1.77169 1.91300 1.89014 2.02326 1.92354 1.93226 1.79010 1.92494 1.88312 1.94299 1.99102 1.92594 1.93957 1.89363 1.89258 1.92833 1.90385 1.90527 2.15805 2.08244 2.04259 1.95072 1.89421 1.89228 1.92939 1.92070 1.87447 1.94423 1.93081 1.93875 1.88122 1.88323 1.88322 2.13698 2.01661 2.12960 2.13509 2.07032 2.07776 2.07096 2.10180 2.11042 2.06885 2.10415 2.11018 1.92759 2.14223 2.21325 2.07499 2.08896 2.11923 2.00509 2.12485 2.15318 -0.05462 1.99421 -2.16936 0.40305 2.55162 -1.62187 -0.34768 -2.39788 1.74417 0.58910 -1.48195 2.69646 -3.00613 -0.01402 1.59860 -2.56118 -0.49382 -1.36439 0.75901 2.82638 0.01869 -3.13796 3.00008 -0.15657 0.00523 -3.12487 -0.01433 -3.14011 0.00547 3.13536 -0.97779 -3.08081 1.10792 1.04475 -1.05827 3.13046 -3.08658 1.09358 -1.00087 2.96527 -0.19240 0.90638 -2.25129 -1.21638 1.90914 -0.59249 1.46582 -2.62379 -2.66366 -0.60536 1.58822 1.40776 -2.81711 -0.62354 3.12891 -1.02203 1.00886 -1.16247 0.96978 3.00067 1.04491 -3.10603 -1.07514 -0.00707 3.13738 -3.13292 0.01153 -3.13510 0.01279 -0.00853 3.13936 1.08786 -3.10320 -1.01216 -1.02408 1.06805 -3.12410 -3.09179 -0.99966 1.09138 3.13701 -0.00506 -0.00726 3.13386 0.00135 -3.13794 3.13662 -0.00267 -3.14102 -0.00046 0.00105 -3.14158 -3.13930 0.00334 -0.00001 -3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.000773 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.668668e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.767 1.7617 1.4195 1.4516 1.422 1.4385 1.3636 1.4521 1.3446 1.3205 1.3265 1.3634 1.5431 1.536 1.52 1.5168 1.0962 1.0958 1.0882 1.0874 1.088 1.4017 1.3985 1.531 1.0948 1.094 1.094 1.0927 1.0943 1.3927 1.3905 1.0807 1.3883 1.0813 1.3881 1.082 1.0775 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.4496 107.2397 122.1443 109.438 127.7701 102.616 102.6104 106.5418 109.0274 109.7323 108.9082 111.7665 110.7433 101.509 109.6083 108.2965 115.924 110.2108 110.7111 102.5633 110.2919 107.8956 111.3249 114.0777 110.3477 111.132 108.4957 108.4377 110.4858 109.0817 109.1617 123.6458 119.3171 117.0311 111.7675 108.5309 108.4192 110.5459 110.0481 107.3993 111.3962 110.6275 111.082 107.7862 107.9012 107.9003 122.4383 115.5434 122.0181 122.3315 118.621 119.0466 118.6565 120.4246 120.9188 118.5366 120.5586 120.9046 110.444 122.7407 126.8092 118.888 119.6887 121.4232 114.8822 121.746 123.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -3.1165 114.2711 -124.2812 23.0883 146.1917 -92.9304 -19.9362 -137.4027 99.9207 33.7658 -84.8956 154.5093 -172.2283 -0.7888 91.5944 -146.7417 -28.2936 -78.177 43.4869 161.935 1.0486 -179.7955 171.874 -8.9701 0.2974 -179.0492 -0.8018 -179.915 0.303 179.6376 -56.0134 -176.5086 63.4911 59.8658 -60.6294 179.3704 -176.8443 62.6605 -57.3397 169.896 -11.0276 51.9318 -128.9918 -69.6921 109.3843 -33.951 83.9811 -150.3365 -152.6212 -34.689 90.9934 80.6537 -161.4141 -35.7317 179.2746 -58.5566 57.8053 -66.604 55.5648 171.9266 59.8697 -177.9614 -61.5996 -0.4059 179.7564 -179.5018 0.6605 -179.6258 0.7346 -0.489 179.8714 62.3311 -177.7985 -57.9909 -58.6747 61.1957 -178.9967 -177.1456 -57.2751 62.5324 179.7364 -0.2905 -0.4155 179.5576 0.0772 -179.7902 179.7153 -0.1521 -179.9672 -0.0274 0.0598 -180.0004 -179.8685 0.1921 -0.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0436290829 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324463 0.000000 4.515346 6.633693 0.000000 2.975326 6.724906 2.248776 0.000000 4.422462 8.127823 2.829921 2.814565 0.000000 5.676048 8.876706 3.042406 3.769156 1.336758 0.000000 5.927286 10.163380 4.387387 4.011444 2.174139 2.245112 0.000000 3.146598 6.045716 1.400088 1.398879 2.449753 3.245170 4.251498 0.000000 5.126635 7.616925 1.426018 2.294111 3.347114 3.473697 4.228984 2.314378 0.000000 4.207983 7.296871 2.284958 1.416801 3.657652 4.253337 4.452608 2.274615 1.517312 0.000000 3.382779 6.711499 2.392864 2.393219 1.438314 2.430658 3.564511 1.536392 3.365828 3.502085 0.000000 2.739989 4.520999 2.393493 2.423293 3.784604 4.583058 5.717659 1.525461 3.425372 3.206144 2.508942 0.000000 6.309747 7.933486 2.417079 3.633322 4.763376 4.656146 5.543570 3.557240 1.513025 2.556998 4.715990 4.295217 0.000000 7.262145 9.196474 3.764463 4.449794 5.676646 5.535682 5.943866 4.750619 2.506195 3.124391 5.868875 5.590143 1.521943 0.000000 1.732536 3.974393 3.705133 2.995444 4.524947 5.545842 6.383446 2.565610 4.582420 3.987183 3.203033 1.394744 5.510687 6.683799 0.000000 4.002355 3.978078 2.710632 3.567782 4.702825 5.210252 6.681453 2.526759 3.828417 3.972231 3.478525 1.391616 4.259509 5.681228 2.377397 0.000000 2.653238 2.687774 4.815584 4.326861 5.834281 6.796952 7.751629 3.844108 5.736966 5.173677 4.454029 2.431369 6.461641 7.665830 1.386665 2.762521 0.000000 4.497249 2.697827 4.089719 4.745376 5.974690 6.522131 8.000998 3.817858 5.145900 5.160851 4.658764 2.430677 5.418673 6.796416 2.766622 1.384629 2.407189 0.000000 4.633689 8.990594 3.731993 3.013278 1.334091 2.182913 1.309846 3.244719 3.820349 3.792916 2.486116 4.621116 5.286673 5.902355 5.153707 5.707721 6.517579 6.968685 0.000000 3.949714 1.727260 4.953440 5.036870 6.440771 7.203605 8.456571 4.318548 5.956710 5.656114 5.042699 2.793766 6.408395 7.701936 2.386528 2.382619 1.383496 1.382890 7.301154 0.000000 6.387714 10.027059 3.963482 4.310549 2.058574 1.306774 1.346904 4.164610 3.972122 4.636735 3.444123 5.616886 5.129250 5.684304 6.503974 6.347473 7.821265 7.689225 2.063160 8.328377 0.000000 5.663998 8.571994 2.067445 2.760527 3.001646 2.882313 3.406697 2.872088 1.098343 2.160539 3.486627 4.220810 2.144647 2.721240 5.339751 4.724638 6.580605 6.084547 3.299094 6.882091 3.098415 0.000000 4.305742 6.771502 2.792864 2.081714 4.615639 5.227151 5.545184 2.782580 2.175287 1.097373 4.214122 3.209406 2.664440 3.200258 3.877812 3.781104 4.861455 4.782539 4.829143 5.236991 5.701274 3.053339 0.000000 4.729257 8.255599 3.218271 2.043235 4.016778 4.598613 4.272314 3.173846 2.195499 1.088532 4.161562 4.200678 3.118206 3.188935 4.830321 5.049713 6.041899 6.219484 3.791431 6.635032 4.681567 2.405462 1.777199 0.000000 2.697811 6.588515 3.341280 2.699035 2.060857 3.253120 3.934238 2.180416 4.227442 4.031684 1.088071 2.762472 5.617787 6.711170 2.952676 3.918827 4.167410 4.908518 2.697724 4.994425 4.097055 4.374821 4.671625 4.596645 0.000000 4.040712 6.529205 2.660884 3.330509 2.064077 2.575856 4.217704 2.164071 3.886886 4.303633 1.088256 2.739792 5.049908 6.341753 3.531684 3.338877 4.577632 4.429413 3.311229 4.939174 3.794974 4.033000 4.926888 5.065336 1.755020 0.000000 6.128331 7.149325 2.672123 3.788543 5.330384 5.382551 6.363756 3.647142 2.142402 2.768516 4.996401 3.991248 1.093475 2.159741 5.139940 3.749872 5.911731 4.735607 5.929792 5.726591 5.999521 3.049927 2.450064 3.496358 5.817592 5.283847 0.000000 6.958975 8.247657 2.639419 4.352877 4.924499 4.545137 5.745731 3.985089 2.136666 3.475493 4.935588 4.714986 1.092228 2.148702 6.038944 4.475313 6.947791 5.622595 5.608087 6.756129 5.082524 2.487913 3.678815 4.063026 5.938058 5.060489 1.757519 0.000000 6.964929 9.143592 4.126577 4.260419 5.917294 5.996408 6.115837 4.845149 2.802812 2.848148 6.055341 5.620976 2.180727 1.091330 6.542856 5.865626 7.515272 6.924399 5.976838 7.672041 6.089878 3.116960 2.756237 2.694839 6.767893 6.669461 2.520571 3.071534 0.000000 8.166997 9.612001 4.570673 5.442945 6.662618 6.431632 6.959848 5.644442 3.455306 4.115044 6.801174 6.339094 2.163319 1.089499 7.456465 6.233811 8.328445 7.238214 6.955794 8.218660 6.608842 3.714705 4.016887 4.223834 7.674273 7.183171 2.508373 2.473700 1.755980 0.000000 7.660632 10.006833 4.067658 4.721067 5.497673 5.204332 5.408599 5.060129 2.757139 3.497282 5.954278 6.120793 2.170988 1.091154 7.233343 6.329484 8.323483 7.539443 5.596527 8.444695 5.132154 2.515776 3.861732 3.351979 6.818972 6.447325 3.073640 2.517612 1.762112 1.758988 0.000000 4.878241 4.818045 2.325509 3.833373 4.669165 4.903546 6.560736 2.714386 3.436908 3.973941 3.655757 2.141873 3.629482 5.120736 3.363431 1.079926 3.842275 2.120337 5.754023 3.352929 6.044041 4.295664 3.862988 5.054905 4.343940 3.401587 3.180446 3.637374 5.485637 5.586876 5.742951 0.000000 2.765110 2.837058 5.789083 5.017465 6.542310 7.599431 8.378669 4.709828 6.646021 5.930832 5.194258 3.406673 7.423889 8.558086 2.145347 3.843493 1.080986 3.388582 7.101721 2.147612 8.568801 7.457623 5.604019 6.701166 4.718592 5.377339 6.874321 7.965629 8.320041 9.242105 9.209371 4.923261 0.000000 5.577988 2.859409 4.686670 5.648086 6.760372 7.153500 8.782079 4.668287 5.715670 5.907526 5.501431 3.403497 5.744912 7.127113 3.847367 2.141664 3.390441 1.080797 7.823623 2.149968 8.348932 6.661184 5.478927 6.981095 5.848985 5.148215 4.992222 5.808500 7.347003 7.425686 7.911997 2.436882 4.287352 0.000000 4.054552 8.850240 4.230991 2.913528 2.124016 3.209345 2.132820 3.443956 4.283980 3.861240 2.811967 4.652457 5.782616 6.342085 4.906662 5.894360 6.254343 7.064680 1.078017 7.202932 3.119996 3.931463 4.808053 3.759449 2.643940 3.775292 6.311052 6.259122 6.238680 7.422231 6.125017 6.119291 6.701212 8.004473 0.000000 7.452805 10.909629 4.675648 5.263484 3.097513 2.083373 2.135668 5.088184 4.574727 5.411478 4.431702 6.530622 5.516317 5.936259 7.496992 7.138635 8.794991 8.486876 3.104681 9.220231 1.078613 3.600684 6.459393 5.402734 5.135752 4.651542 6.472696 5.317461 6.453974 6.766871 5.242877 6.712867 9.578904 9.065930 4.132329 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397171 0.1608848 0.1379269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380212 0.000000 4.598732 6.680351 0.000000 3.072674 6.780230 2.277399 0.000000 4.514418 8.229008 2.828649 2.864056 0.000000 5.785101 8.961053 3.093679 3.889027 1.363556 0.000000 6.108362 10.290014 4.360680 4.083658 2.194031 2.262267 0.000000 3.207608 6.098700 1.419499 1.422021 2.470940 3.312324 4.287328 0.000000 5.234837 7.681590 1.451584 2.308916 3.333690 3.548508 4.159379 2.343990 0.000000 4.333397 7.323015 2.301748 1.438528 3.705265 4.386587 4.500685 2.303047 1.520026 0.000000 3.414167 6.806965 2.413394 2.413615 1.452113 2.464729 3.600465 1.543122 3.381072 3.533652 0.000000 2.782860 4.563511 2.417944 2.449745 3.820801 4.637562 5.775831 1.535973 3.472223 3.231732 2.533652 0.000000 6.453842 8.022719 2.426041 3.669414 4.727252 4.675683 5.420798 3.596155 1.516832 2.574335 4.731045 4.366875 0.000000 7.416526 9.267105 3.793890 4.489281 5.670456 5.608248 5.845257 4.800173 2.523351 3.147160 5.900187 5.660476 1.531042 0.000000 1.767045 4.011911 3.743155 3.044731 4.586514 5.615251 6.496713 2.590305 4.646066 4.042688 3.232633 1.401693 5.606487 6.780472 0.000000 4.049955 4.016089 2.713628 3.579003 4.732599 5.246887 6.706574 2.533485 3.853907 3.959454 3.520697 1.398493 4.303639 5.717273 2.387949 0.000000 2.680382 2.719227 4.850793 4.370325 5.907811 6.867107 7.873137 3.872462 5.795848 5.212148 4.503773 2.444264 6.554229 7.752552 1.392717 2.776466 0.000000 4.544726 2.730024 4.097049 4.763398 6.021658 6.562858 8.047806 3.833737 5.173434 5.147694 4.716065 2.443204 5.465515 6.829265 2.780178 1.390490 2.421544 0.000000 4.788422 9.122286 3.690827 3.035463 1.344620 2.210790 1.326540 3.254969 3.724706 3.788765 2.511667 4.667235 5.168871 5.797881 5.253558 5.733962 6.631875 7.022238 0.000000 3.983155 1.761710 4.970098 5.061810 6.501642 7.255736 8.541338 4.337023 5.994488 5.659541 5.097867 2.801828 6.474273 7.754923 2.391981 2.388431 1.388319 1.388145 7.387543 0.000000 6.549201 10.132981 3.987950 4.436288 2.095141 1.320520 1.363444 4.233734 3.999956 4.762878 3.491503 5.684974 5.087395 5.694957 6.606922 6.383220 7.924640 7.734393 2.099624 8.400177 0.000000 5.711654 8.615025 2.075537 2.729822 2.926600 2.937472 3.264035 2.857061 1.096207 2.159503 3.445179 4.228336 2.162993 2.778779 5.356781 4.731688 6.600492 6.096296 3.115177 6.893498 3.098491 0.000000 4.421310 6.738866 2.763451 2.088913 4.637625 5.320387 5.590087 2.769504 2.173191 1.095818 4.211835 3.186502 2.697762 3.254711 3.899211 3.702933 4.858909 4.702355 4.826225 5.184229 5.801320 3.060757 0.000000 4.846066 8.265945 3.247283 2.053172 4.090943 4.777693 4.365528 3.204837 2.200961 1.088176 4.201890 4.220676 3.129973 3.205806 4.876124 5.034343 6.068161 6.198443 3.808629 6.626475 4.867057 2.423673 1.792821 0.000000 2.705834 6.733086 3.355960 2.681236 2.071934 3.278851 3.977600 2.176735 4.218506 4.032247 1.087400 2.801151 5.623049 6.719102 3.000648 3.988937 4.251449 5.006412 2.733214 5.093014 4.143064 4.296142 4.652740 4.591977 0.000000 4.024374 6.601083 2.683901 3.346771 2.071616 2.580431 4.244506 2.159295 3.917398 4.333052 1.087955 2.737460 5.075071 6.386341 3.518505 3.371713 4.589361 4.474082 3.338275 4.969394 3.819069 4.022626 4.909255 5.108099 1.772771 0.000000 6.284568 7.223170 2.645354 3.828276 5.294501 5.383288 6.266611 3.672446 2.134223 2.781881 5.003375 4.051979 1.094798 2.172375 5.236781 3.765437 6.003155 4.756070 5.837365 5.780092 5.957884 3.054477 2.477744 3.506455 5.829158 5.286004 0.000000 7.078545 8.364612 2.637349 4.372551 4.835687 4.489274 5.541638 4.008114 2.132229 3.484560 4.923316 4.785672 1.094046 2.165516 6.127011 4.542380 7.044738 5.699535 5.433380 6.842517 4.946089 2.485908 3.703098 4.068342 5.921815 5.066377 1.764043 0.000000 7.118561 9.167699 4.143632 4.295101 5.938839 6.106106 6.086601 4.884874 2.811167 2.862909 6.088518 5.667237 2.182446 1.094013 6.621588 5.862822 7.574159 6.912255 5.916924 7.684967 6.164988 3.173181 2.805969 2.710011 6.774682 6.707516 2.521725 3.082041 0.000000 8.333813 9.690793 4.591501 5.489038 6.642927 6.474003 6.837290 5.693752 3.471593 4.142721 6.828441 6.415081 2.171804 1.092671 7.563049 6.273286 8.427092 7.275630 6.841393 8.281139 6.582852 3.768977 4.079543 4.246808 7.685726 7.220512 2.525358 2.492887 1.766663 0.000000 7.786942 10.082359 4.109209 4.740853 5.481758 5.287893 5.275815 5.104256 2.772764 3.508478 5.978422 6.185585 2.178761 1.094332 7.315408 6.375143 8.399878 7.583431 5.458433 8.498518 5.140617 2.578247 3.904113 3.356092 6.807070 6.497769 3.085100 2.533682 1.769298 1.768203 0.000000 4.917657 4.865312 2.293326 3.815105 4.663629 4.910413 6.526348 2.696706 3.427366 3.923198 3.678640 2.138105 3.631190 5.117808 3.368436 1.080667 3.857122 2.135520 5.725695 3.366257 6.032645 4.283129 3.746138 5.006839 4.391021 3.435331 3.136079 3.677642 5.440149 5.585438 5.760624 0.000000 2.782142 2.861838 5.828854 5.068023 6.626116 7.676980 8.527762 4.741689 6.710306 5.981154 5.244116 3.420402 7.524528 8.655131 2.152725 3.857791 1.081333 3.402628 7.240570 2.153939 8.689730 7.479613 5.621636 6.739076 4.802032 5.384335 6.978740 8.066529 8.393536 9.353240 9.291549 4.938449 0.000000 5.626555 2.880071 4.691490 5.662820 6.806060 7.189439 8.812978 4.686195 5.737456 5.882207 5.565971 3.419788 5.779218 7.143240 3.862211 2.152714 3.403221 1.082041 7.867403 2.154222 8.380360 6.677651 5.381205 6.947348 5.955779 5.209500 4.989438 5.886037 7.310645 7.443161 7.948734 2.465342 4.298847 0.000000 4.228943 9.002563 4.157467 2.864309 2.129840 3.236580 2.152570 3.423048 4.127323 3.775449 2.831624 4.689523 5.618632 6.168051 5.016164 5.914328 6.387017 7.122578 1.077513 7.303426 3.156317 3.680924 4.744165 3.665834 2.688438 3.808146 6.183911 6.054400 6.098052 7.247970 5.904939 6.078048 6.868369 8.051332 0.000000 7.614740 11.001409 4.718324 5.406848 3.135578 2.099226 2.154272 5.167516 4.639057 5.567911 4.480413 6.600741 5.500548 5.987810 7.597394 7.172862 8.891222 8.523939 3.141128 9.282416 1.078820 3.669226 6.588201 5.630344 5.179797 4.674576 6.446495 5.197825 6.575710 6.771982 5.309226 6.703872 9.691456 9.087204 4.169271 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4348901 0.1570345 0.1350570 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1995.5720622582 36 36 36 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 -0.0430612577 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.5822833250 36 36 36 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 -0.0435231481 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.3600992920 36 36 36 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 -0.0435110422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.2215281506 36 36 36 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 -0.0434994437 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.3586224189 36 36 36 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 -0.0435086070 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.5079088617 36 36 36 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 -0.0434898756 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.5584392918 36 36 36 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 -0.0434957002 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.4942602766 36 36 36 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 -0.0434950600 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.4434631328 36 36 36 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 -0.0434930388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.53D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44449142030 -1777.64418891648 -0.199697496178 -1777.90739434144 -0.263205424959 -1777.92197822551 -0.014583884066 -1777.93237981083 -0.010401585327 -1777.93272998947 -0.000350178640 -1777.93276882470 -0.000038835226 -1777.93277161606 -0.000002791357 -1777.93277188168 -0.000000265624 -1777.93277190947 -0.000000027784 -1777.93277191236 -0.000000002890 -1777.93277191275 -0.000000000390 -1777.93277191302 -0.000000000273 -1777.93277191285 0.000000000173 -1777.93277191295 -0.000000000100 -1777.93277191 15 1.772921798308e+03 -8.220634845158e+03 2.652173035756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. 7.82869899e-01 1.11805759e+00 3.93878357e-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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005758966 -0.010463021 0.010758748 0.009071499 0.012622355 0.000395879 -0.003120588 0.004612473 -0.014162851 0.003277626 -0.008499210 0.012023394 0.009944748 0.005095997 0.005900365 -0.003273268 0.006012108 -0.017464532 -0.007720814 -0.012217638 0.005060898 0.012772558 0.002767330 -0.005257769 -0.011104300 -0.002417623 0.003474376 -0.011062048 0.003109756 0.006871287 0.009297265 0.000906873 -0.001688306 -0.000274641 0.000624010 -0.000791653 -0.000785874 0.002435258 -0.001898447 -0.003919257 0.000134937 0.001922408 -0.000794799 0.004608830 -0.004338885 -0.003289779 0.001005787 -0.003916467 0.003852696 0.001001155 0.003349287 -0.001989399 0.003095962 -0.003528528 0.008826141 0.000283195 0.014241512 -0.004516370 -0.006491612 0.000108841 -0.013229065 -0.008898373 -0.009185922 0.002094621 -0.000328277 -0.000077349 0.001453826 0.000537252 -0.001421156 0.000348354 -0.001083499 -0.000232684 -0.001198933 0.000299420 0.001490720 -0.001807779 0.001494578 -0.000352803 0.001755230 0.000419223 0.000451659 0.000860756 -0.000737526 -0.001634078 0.001174250 -0.000018709 0.001846231 -0.001531654 0.001643033 -0.000845563 -0.000460273 -0.002187297 -0.000574614 -0.001047457 -0.001641853 0.000139976 0.000358475 0.000015140 0.000377653 0.000306909 0.001118240 -0.000422178 0.000314598 0.001335746 -0.000213467 -0.000342221 -0.000194021 -0.000405983 0.017464532 0.005441899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93747653071 -1777.93748038448 -0.000003853773 -1777.93748040888 -0.000000024397 -1777.93748042307 -0.000000014193 -1777.93748042529 -0.000000002221 -1777.93748042547 -0.000000000180 -1777.93748042543 0.000000000044 -1777.93748042544 -0.000000000007 -1777.93748043 8 1.772220996094e+03 -8.181751937417e+03 2.633187285949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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) PT47228.100S Wed Jul 14 17:05:57 2021 6.90010102e-01 1.20285000e+00 4.57479417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9374804 7.681E-9 1.136E-5 9.687915,-11.231256,1.543341,-9.9404383,-1.7744947,-3.5512222 C01 [X(C14H15Cl2N3O2)] -0.5291772 1.3002473 0.4019676 0.000008374 0.000009604 -0.000003404 -0.000002557 0.000004006 -0.000011578 -0.000002502 0.000022659 -0.000013276 -0.000001596 0.000014606 0.000015447 -0.000001871 -0.000038766 -0.000008921 -0.000015581 0.000015706 0.000016312 0.000047129 -0.000007229 -0.000014029 -0.000004198 -0.000018873 0.000008246 0.000018758 -0.000013858 -0.000005544 0.000006648 0.000002527 0.000014139 0.000015992 -0.000004358 -0.000010972 -0.000012101 -0.000011839 -0.000015304 -0.000003714 0.000004502 -0.000002505 -0.000003967 -0.000003331 0.000005112 -0.000002015 -0.000003625 -0.000003683 -0.000001496 -0.000002817 -0.000001053 0.000005187 0.000002370 -0.000000101 -0.000002766 0.000004411 -0.000003660 -0.000043721 0.000036643 0.000009304 -0.000009407 -0.000001740 -0.000014984 0.000005802 0.000008635 0.000026288 0.000000709 0.000001899 0.000002816 0.000003931 -0.000003840 0.000000199 0.000004829 -0.000005221 -0.000000606 -0.000001991 0.000005312 0.000004596 -0.000007137 -0.000004302 -0.000001559 -0.000000465 -0.000003735 0.000000336 -0.000003399 -0.000003040 0.000005046 0.000000544 -0.000000841 0.000002008 0.000003918 -0.000005513 0.000006364 0.000001312 0.000000862 0.000006675 -0.000005627 -0.000002905 -0.000005262 -0.000001107 0.000006120 -0.000011027 -0.000002374 -0.000001738 -0.000006281 0.000005129 0.000001813 0.000005444 0.000001328 -0.000004107 0.000005416 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CADMIO PAULAPLA Optimization etaconazole_RR CONF47 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF47 water 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/etaconazole_RR/water/CONF47/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.767 1.7617 1.4195 1.4516 1.422 1.4385 1.3636 1.4521 1.3446 1.3205 1.3265 1.3634 1.5431 1.536 1.52 1.5168 1.0962 1.0958 1.0882 1.0874 1.088 1.4017 1.3985 1.531 1.0948 1.094 1.094 1.0927 1.0943 1.3927 1.3905 1.0807 1.3883 1.0813 1.3881 1.082 1.0775 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.4496 107.2397 122.1443 109.438 127.7701 102.616 102.6104 106.5418 109.0274 109.7323 108.9082 111.7665 110.7433 101.509 109.6083 108.2965 115.924 110.2108 110.7111 102.5633 110.2919 107.8956 111.3249 114.0777 110.3477 111.132 108.4957 108.4377 110.4858 109.0817 109.1617 123.6458 119.3171 117.0311 111.7675 108.5309 108.4192 110.5459 110.0481 107.3993 111.3962 110.6275 111.082 107.7862 107.9012 107.9003 122.4383 115.5434 122.0181 122.3315 118.621 119.0466 118.6565 120.4246 120.9188 118.5366 120.5586 120.9046 110.444 122.7407 126.8092 118.888 119.6887 121.4232 114.8822 121.746 123.3683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -3.1165 114.2711 -124.2812 23.0883 146.1917 -92.9304 -19.9362 -137.4027 99.9207 33.7658 -84.8956 154.5093 -172.2283 -0.7888 91.5944 -146.7417 -28.2936 -78.177 43.4869 161.935 1.0486 -179.7955 171.874 -8.9701 0.2974 -179.0492 -0.8018 -179.915 0.303 179.6376 -56.0134 -176.5086 63.4911 59.8658 -60.6294 179.3704 -176.8443 62.6605 -57.3397 169.896 -11.0276 51.9318 -128.9918 -69.6921 109.3843 -33.951 83.9811 -150.3365 -152.6212 -34.689 90.9934 80.6537 -161.4141 -35.7317 179.2746 -58.5566 57.8053 -66.604 55.5648 171.9266 59.8697 -177.9614 -61.5996 -0.4059 179.7564 -179.5018 0.6605 -179.6258 0.7346 -0.489 179.8714 62.3311 -177.7985 -57.9909 -58.6747 61.1957 -178.9967 -177.1456 -57.2751 62.5324 179.7364 -0.2905 -0.4155 179.5576 0.0772 -179.7902 179.7153 -0.1521 -179.9672 -0.0274 0.0598 179.9996 -179.8685 0.1921 -0.0016 -179.9409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00249 0.00355 0.00393 0.00442 0.00486 0.00601 0.00802 0.00893 0.01311 0.01721 0.01788 0.02068 0.02396 0.02450 0.02545 0.02743 0.03001 0.03556 0.03680 0.03685 0.03855 0.03903 0.04234 0.04352 0.04499 0.04555 0.04723 0.05158 0.05383 0.05801 0.06068 0.06773 0.07136 0.07288 0.08318 0.09041 0.09227 0.09966 0.10233 0.10920 0.11160 0.11204 0.11627 0.11799 0.11995 0.12087 0.12264 0.13151 0.14090 0.14976 0.15378 0.15873 0.15975 0.17848 0.18310 0.19084 0.19553 0.20254 0.21128 0.21464 0.22018 0.22618 0.23374 0.24220 0.25052 0.25301 0.25455 0.26157 0.28357 0.28699 0.29732 0.30273 0.30769 0.31875 0.32720 0.32989 0.33038 0.33231 0.33259 0.33740 0.34243 0.34692 0.34786 0.35077 0.35240 0.36153 0.36194 0.36398 0.36580 0.37152 0.37608 0.38212 0.39318 0.39967 0.41848 0.42836 0.45373 0.46442 0.48788 0.50264 0.53152 0.54982 Angle between quadratic step and forces= 72.00 degrees. 1 2 0.00079517 0.00000030 0.00000019 0.00000004 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 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 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 3.33923 3.32915 2.68246 2.74310 2.68723 2.71842 2.57675 2.74410 2.54096 2.49542 2.50680 2.57654 2.91608 2.90257 2.87243 2.86640 2.07153 2.07080 2.05635 2.05489 2.05594 2.64882 2.64277 2.89325 2.06887 2.06745 2.06738 2.06485 2.06799 2.63185 2.62765 2.04216 2.62354 2.04342 2.62321 2.04476 2.03620 2.03867 1.91026 1.87169 2.13182 1.91005 2.23001 1.79099 1.79089 1.85951 1.90289 1.91519 1.90081 1.95069 1.93283 1.77167 1.91303 1.89013 2.02326 1.92354 1.93227 1.79007 1.92496 1.88313 1.94299 1.99103 1.92593 1.93962 1.89361 1.89259 1.92834 1.90383 1.90523 2.15803 2.08248 2.04258 1.95071 1.89422 1.89227 1.92939 1.92070 1.87447 1.94423 1.93081 1.93875 1.88122 1.88323 1.88321 2.13695 2.01661 2.12962 2.13509 2.07033 2.07776 2.07095 2.10181 2.11043 2.06885 2.10414 2.11018 1.92761 2.14223 2.21324 2.07499 2.08896 2.11923 2.00507 2.12487 2.15318 -0.05439 1.99441 -2.16912 0.40297 2.55153 -1.62194 -0.34795 -2.39813 1.74395 0.58932 -1.48171 2.69670 -3.00595 -0.01377 1.59862 -2.56113 -0.49382 -1.36445 0.75899 2.82630 0.01830 -3.13802 2.99977 -0.15656 0.00519 -3.12500 -0.01399 -3.14011 0.00529 3.13527 -0.97762 -3.08066 1.10813 1.04486 -1.05818 3.13060 -3.08651 1.09363 -1.00077 2.96524 -0.19247 0.90638 -2.25133 -1.21636 1.90912 -0.59256 1.46575 -2.62387 -2.66374 -0.60544 1.58813 1.40767 -2.81721 -0.62364 3.12893 -1.02200 1.00889 -1.16246 0.96979 3.00069 1.04492 -3.10601 -1.07512 -0.00708 3.13734 -3.13290 0.01153 -3.13506 0.01282 -0.00853 3.13935 1.08788 -3.10317 -1.01213 -1.02407 1.06807 -3.12408 -3.09177 -0.99964 1.09140 3.13699 -0.00507 -0.00725 3.13387 0.00135 -3.13793 3.13662 -0.00265 -3.14102 -0.00048 0.00104 3.14159 -3.13930 0.00335 -0.00003 -3.14056 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 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 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -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 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00008 0.00005 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 0.00000 -0.00009 0.00005 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00020 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00009 0.00008 -0.00014 -0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00011 -0.00005 0.00004 -0.00006 0.00011 -0.00003 -0.00004 0.00003 -0.00011 0.00003 -0.00006 0.00002 -0.00003 -0.00006 0.00005 0.00009 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00114 -0.00107 -0.00112 0.00052 0.00046 0.00042 0.00130 0.00117 0.00119 -0.00099 -0.00107 -0.00107 -0.00025 -0.00025 0.00006 -0.00004 0.00006 0.00005 -0.00005 0.00005 0.00038 0.00006 0.00039 0.00007 0.00003 0.00011 -0.00034 0.00001 0.00019 0.00011 -0.00016 -0.00010 -0.00020 -0.00002 0.00004 -0.00006 -0.00003 0.00003 -0.00007 -0.00007 -0.00000 -0.00009 -0.00002 -0.00007 -0.00000 0.00027 0.00032 0.00030 0.00035 0.00039 0.00038 0.00043 0.00048 0.00046 0.00005 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00000 0.00000 -0.00000 0.00008 0.00009 0.00002 0.00003 -0.00009 -0.00009 -0.00003 -0.00003 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00011 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00008 0.00005 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 0.00000 -0.00009 0.00005 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00020 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00009 0.00008 -0.00014 -0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00011 -0.00005 0.00004 -0.00006 0.00011 -0.00003 -0.00004 0.00003 -0.00011 0.00003 -0.00006 0.00002 -0.00003 -0.00006 0.00005 0.00009 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00114 -0.00107 -0.00112 0.00052 0.00046 0.00042 0.00130 0.00117 0.00119 -0.00099 -0.00107 -0.00107 -0.00025 -0.00025 0.00006 -0.00004 0.00006 0.00005 -0.00005 0.00005 0.00038 0.00006 0.00039 0.00007 0.00003 0.00011 -0.00034 0.00001 0.00019 0.00011 -0.00016 -0.00010 -0.00020 -0.00002 0.00004 -0.00006 -0.00003 0.00003 -0.00007 -0.00007 -0.00000 -0.00009 -0.00002 -0.00007 -0.00000 0.00027 0.00032 0.00030 0.00035 0.00039 0.00038 0.00043 0.00048 0.00046 0.00005 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00000 0.00000 -0.00000 0.00008 0.00009 0.00002 0.00003 -0.00009 -0.00009 -0.00003 -0.00003 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00011 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00004 0.00003 3.33922 3.32916 2.68245 2.74302 2.68728 2.71840 2.57670 2.74409 2.54093 2.49542 2.50677 2.57650 2.91608 2.90248 2.87249 2.86643 2.07151 2.07077 2.05636 2.05489 2.05593 2.64883 2.64277 2.89325 2.06886 2.06744 2.06738 2.06483 2.06798 2.63186 2.62764 2.04217 2.62354 2.04342 2.62320 2.04475 2.03621 2.03868 1.91023 1.87189 2.13180 1.91009 2.22999 1.79095 1.79090 1.85959 1.90296 1.91505 1.90079 1.95070 1.93283 1.77172 1.91295 1.89024 2.02321 1.92358 1.93222 1.79018 1.92493 1.88310 1.94302 1.99092 1.92596 1.93956 1.89363 1.89257 1.92828 1.90388 1.90532 2.15805 2.08246 2.04257 1.95073 1.89420 1.89227 1.92940 1.92069 1.87448 1.94424 1.93080 1.93875 1.88122 1.88323 1.88322 2.13699 2.01658 2.12961 2.13509 2.07033 2.07774 2.07094 2.10182 2.11042 2.06885 2.10416 2.11018 1.92758 2.14224 2.21325 2.07498 2.08895 2.11925 2.00508 2.12485 2.15319 -0.05553 1.99334 -2.17023 0.40349 2.55199 -1.62153 -0.34665 -2.39696 1.74514 0.58834 -1.48278 2.69562 -3.00620 -0.01401 1.59869 -2.56116 -0.49375 -1.36439 0.75894 2.82635 0.01869 -3.13796 3.00016 -0.15649 0.00522 -3.12489 -0.01433 -3.14010 0.00547 3.13538 -0.97778 -3.08076 1.10793 1.04483 -1.05815 3.13054 -3.08655 1.09366 -1.00084 2.96518 -0.19247 0.90629 -2.25136 -1.21642 1.90911 -0.59229 1.46607 -2.62357 -2.66340 -0.60504 1.58851 1.40810 -2.81673 -0.62318 3.12898 -1.02195 1.00894 -1.16243 0.96983 3.00072 1.04492 -3.10601 -1.07512 -0.00700 3.13744 -3.13288 0.01156 -3.13515 0.01273 -0.00857 3.13932 1.08778 -3.10328 -1.01225 -1.02416 1.06797 -3.12418 -3.09187 -0.99974 1.09129 3.13698 -0.00507 -0.00727 3.13386 0.00137 -3.13794 3.13664 -0.00267 -3.14103 -0.00047 0.00103 3.14158 -3.13929 0.00335 0.00001 -3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.003579 0.000795 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.802458e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1998.4434631328 36 36 36 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 -0.0434930388 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380212 0.000000 4.598732 6.680351 0.000000 3.072674 6.780230 2.277399 0.000000 4.514418 8.229008 2.828649 2.864056 0.000000 5.785101 8.961053 3.093679 3.889027 1.363556 0.000000 6.108362 10.290014 4.360680 4.083658 2.194031 2.262267 0.000000 3.207608 6.098700 1.419499 1.422021 2.470940 3.312324 4.287328 0.000000 5.234837 7.681590 1.451584 2.308916 3.333690 3.548508 4.159379 2.343990 0.000000 4.333397 7.323015 2.301748 1.438528 3.705265 4.386587 4.500685 2.303047 1.520026 0.000000 3.414167 6.806965 2.413394 2.413615 1.452113 2.464729 3.600465 1.543122 3.381072 3.533652 0.000000 2.782860 4.563511 2.417944 2.449745 3.820801 4.637562 5.775831 1.535973 3.472223 3.231732 2.533652 0.000000 6.453842 8.022719 2.426041 3.669414 4.727252 4.675683 5.420798 3.596155 1.516832 2.574335 4.731045 4.366875 0.000000 7.416526 9.267105 3.793890 4.489281 5.670456 5.608248 5.845257 4.800173 2.523351 3.147160 5.900187 5.660476 1.531042 0.000000 1.767045 4.011911 3.743155 3.044731 4.586514 5.615251 6.496713 2.590305 4.646066 4.042688 3.232633 1.401693 5.606487 6.780472 0.000000 4.049955 4.016089 2.713628 3.579003 4.732599 5.246887 6.706574 2.533485 3.853907 3.959454 3.520697 1.398493 4.303639 5.717273 2.387949 0.000000 2.680382 2.719227 4.850793 4.370325 5.907811 6.867107 7.873137 3.872462 5.795848 5.212148 4.503773 2.444264 6.554229 7.752552 1.392717 2.776466 0.000000 4.544726 2.730024 4.097049 4.763398 6.021658 6.562858 8.047806 3.833737 5.173434 5.147694 4.716065 2.443204 5.465515 6.829265 2.780178 1.390490 2.421544 0.000000 4.788422 9.122286 3.690827 3.035463 1.344620 2.210790 1.326540 3.254969 3.724706 3.788765 2.511667 4.667235 5.168871 5.797881 5.253558 5.733962 6.631875 7.022238 0.000000 3.983155 1.761710 4.970098 5.061810 6.501642 7.255736 8.541338 4.337023 5.994488 5.659541 5.097867 2.801828 6.474273 7.754923 2.391981 2.388431 1.388319 1.388145 7.387543 0.000000 6.549201 10.132981 3.987950 4.436288 2.095141 1.320520 1.363444 4.233734 3.999956 4.762878 3.491503 5.684974 5.087395 5.694957 6.606922 6.383220 7.924640 7.734393 2.099624 8.400177 0.000000 5.711654 8.615025 2.075537 2.729822 2.926600 2.937472 3.264035 2.857061 1.096207 2.159503 3.445179 4.228336 2.162993 2.778779 5.356781 4.731688 6.600492 6.096296 3.115177 6.893498 3.098491 0.000000 4.421310 6.738866 2.763451 2.088913 4.637625 5.320387 5.590087 2.769504 2.173191 1.095818 4.211835 3.186502 2.697762 3.254711 3.899211 3.702933 4.858909 4.702355 4.826225 5.184229 5.801320 3.060757 0.000000 4.846066 8.265945 3.247283 2.053172 4.090943 4.777693 4.365528 3.204837 2.200961 1.088176 4.201890 4.220676 3.129973 3.205806 4.876124 5.034343 6.068161 6.198443 3.808629 6.626475 4.867057 2.423673 1.792821 0.000000 2.705834 6.733086 3.355960 2.681236 2.071934 3.278851 3.977600 2.176735 4.218506 4.032247 1.087400 2.801151 5.623049 6.719102 3.000648 3.988937 4.251449 5.006412 2.733214 5.093014 4.143064 4.296142 4.652740 4.591977 0.000000 4.024374 6.601083 2.683901 3.346771 2.071616 2.580431 4.244506 2.159295 3.917398 4.333052 1.087955 2.737460 5.075071 6.386341 3.518505 3.371713 4.589361 4.474082 3.338275 4.969394 3.819069 4.022626 4.909255 5.108099 1.772771 0.000000 6.284568 7.223170 2.645354 3.828276 5.294501 5.383288 6.266611 3.672446 2.134223 2.781881 5.003375 4.051979 1.094798 2.172375 5.236781 3.765437 6.003155 4.756070 5.837365 5.780092 5.957884 3.054477 2.477744 3.506455 5.829158 5.286004 0.000000 7.078545 8.364612 2.637349 4.372551 4.835687 4.489274 5.541638 4.008114 2.132229 3.484560 4.923316 4.785672 1.094046 2.165516 6.127011 4.542380 7.044738 5.699535 5.433380 6.842517 4.946089 2.485908 3.703098 4.068342 5.921815 5.066377 1.764043 0.000000 7.118561 9.167699 4.143632 4.295101 5.938839 6.106106 6.086601 4.884874 2.811167 2.862909 6.088518 5.667237 2.182446 1.094013 6.621588 5.862822 7.574159 6.912255 5.916924 7.684967 6.164988 3.173181 2.805969 2.710011 6.774682 6.707516 2.521725 3.082041 0.000000 8.333813 9.690793 4.591501 5.489038 6.642927 6.474003 6.837290 5.693752 3.471593 4.142721 6.828441 6.415081 2.171804 1.092671 7.563049 6.273286 8.427092 7.275630 6.841393 8.281139 6.582852 3.768977 4.079543 4.246808 7.685726 7.220512 2.525358 2.492887 1.766663 0.000000 7.786942 10.082359 4.109209 4.740853 5.481758 5.287893 5.275815 5.104256 2.772764 3.508478 5.978422 6.185585 2.178761 1.094332 7.315408 6.375143 8.399878 7.583431 5.458433 8.498518 5.140617 2.578247 3.904113 3.356092 6.807070 6.497769 3.085100 2.533682 1.769298 1.768203 0.000000 4.917657 4.865312 2.293326 3.815105 4.663629 4.910413 6.526348 2.696706 3.427366 3.923198 3.678640 2.138105 3.631190 5.117808 3.368436 1.080667 3.857122 2.135520 5.725695 3.366257 6.032645 4.283129 3.746138 5.006839 4.391021 3.435331 3.136079 3.677642 5.440149 5.585438 5.760624 0.000000 2.782142 2.861838 5.828854 5.068023 6.626116 7.676980 8.527762 4.741689 6.710306 5.981154 5.244116 3.420402 7.524528 8.655131 2.152725 3.857791 1.081333 3.402628 7.240570 2.153939 8.689730 7.479613 5.621636 6.739076 4.802032 5.384335 6.978740 8.066529 8.393536 9.353240 9.291549 4.938449 0.000000 5.626555 2.880071 4.691490 5.662820 6.806060 7.189439 8.812978 4.686195 5.737456 5.882207 5.565971 3.419788 5.779218 7.143240 3.862211 2.152714 3.403221 1.082041 7.867403 2.154222 8.380360 6.677651 5.381205 6.947348 5.955779 5.209500 4.989438 5.886037 7.310645 7.443161 7.948734 2.465342 4.298847 0.000000 4.228943 9.002563 4.157467 2.864309 2.129840 3.236580 2.152570 3.423048 4.127323 3.775449 2.831624 4.689523 5.618632 6.168051 5.016164 5.914328 6.387017 7.122578 1.077513 7.303426 3.156317 3.680924 4.744165 3.665834 2.688438 3.808146 6.183911 6.054400 6.098052 7.247970 5.904939 6.078048 6.868369 8.051332 0.000000 7.614740 11.001409 4.718324 5.406848 3.135578 2.099226 2.154272 5.167516 4.639057 5.567911 4.480413 6.600741 5.500548 5.987810 7.597394 7.172862 8.891222 8.523939 3.141128 9.282416 1.078820 3.669226 6.588201 5.630344 5.179797 4.674576 6.446495 5.197825 6.575710 6.771982 5.309226 6.703872 9.691456 9.087204 4.169271 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4348901 0.1570345 0.1350570 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= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.53D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93748042544 -1777.93748043 1 1.772220996691e+03 -8.181751940319e+03 2.633187288254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.47D+02 6.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.19D+01 9.16D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.10D-01 4.85D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.80D-03 2.32D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.37D-06 2.64D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.51D-08 1.25D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.19D-11 3.88D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.45D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 688 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.948 5.251 268.933 -10.136 -45.332 261.500 371.789 5.937 284.311 -11.660 -57.513 284.760 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54541.500S Wed Jul 14 18:59:43 2021 6.90011425e-01 1.20284945e+00 4.57479870e-01 3.62948456e+02 5.25149192e+00 2.68932635e+02 -1.01362163e+01 -4.53318103e+01 2.61500325e+02 -0.0021 -0.0011 -0.0009 6.0416 7.3921 12.4916 28.9699 37.0659 42.7703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7795 37.0152 42.6115 58.4055 77.7635 90.9200 104.0878 131.5244 148.0505 168.2053 176.7316 189.0535 199.1382 243.8544 248.5285 282.9568 306.8810 321.3049 373.6231 386.0684 400.9486 422.0909 455.8196 465.1791 503.5814 537.3455 573.6489 631.0859 638.2707 669.6489 677.8043 689.0235 715.1632 744.9729 791.9515 802.5295 815.9496 838.3198 877.8254 886.0537 886.4378 896.9855 906.4308 912.3993 960.1839 976.2617 981.4126 986.4340 1020.6445 1026.7817 1031.5616 1060.5984 1069.8525 1080.1001 1116.0844 1125.5643 1151.7278 1164.9013 1165.0849 1183.2670 1205.0699 1228.0326 1238.0345 1249.4699 1284.9437 1286.2742 1288.1369 1307.7563 1331.7590 1337.9660 1352.4683 1383.9990 1392.6769 1393.8055 1405.0769 1409.9939 1427.4093 1459.2597 1474.5754 1480.5728 1486.8722 1491.3367 1493.7225 1496.5056 1538.8395 1590.8557 1618.0673 3020.9906 3024.1377 3029.3468 3033.8529 3066.2273 3088.9252 3094.7317 3116.2770 3140.3851 3174.0014 3205.2048 3217.2322 3222.9570 3260.8014 3278.9335 6.0263 5.8211 6.7574 5.5982 4.5367 5.6026 2.1320 3.4046 7.0743 5.9400 5.0590 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293.9497371|50.3880411|329.2541779|33.8750107|-28.5111059|270.1775013 0.000008367 0.000009609 -0.000003418 -0.000002558 0.000004009 -0.000011580 -0.000002498 0.000022657 -0.000013277 -0.000001597 0.000014611 0.000015432 -0.000001898 -0.000038791 -0.000008885 -0.000015558 0.000015700 0.000016347 0.000047099 -0.000007272 -0.000013994 -0.000004161 -0.000018873 0.000008263 0.000018737 -0.000013845 -0.000005541 0.000006644 0.000002526 0.000014136 0.000015979 -0.000004381 -0.000010973 -0.000012138 -0.000011854 -0.000015323 -0.000003709 0.000004497 -0.000002500 -0.000003968 -0.000003328 0.000005113 -0.000002001 -0.000003648 -0.000003656 -0.000001503 -0.000002830 -0.000001054 0.000005212 0.000002405 -0.000000105 -0.000002755 0.000004418 -0.000003653 -0.000043624 0.000036736 0.000009303 -0.000009402 -0.000001745 -0.000014977 0.000005773 0.000008650 0.000026199 0.000000712 0.000001901 0.000002816 0.000003931 -0.000003840 0.000000199 0.000004828 -0.000005221 -0.000000606 -0.000001998 0.000005315 0.000004590 -0.000007139 -0.000004304 -0.000001553 -0.000000465 -0.000003737 0.000000336 -0.000003398 -0.000003040 0.000005046 0.000000543 -0.000000841 0.000002004 0.000003920 -0.000005515 0.000006366 0.000001312 0.000000864 0.000006676 -0.000005633 -0.000002905 -0.000005267 -0.000001114 0.000006119 -0.000011032 -0.000002375 -0.000001738 -0.000006282 0.000005117 0.000001806 0.000005435 0.000001321 -0.000004117 0.000005417 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF47/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF47 water 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 1998.4434631328 36 36 36 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 -0.0434930388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380212 0.000000 4.598732 6.680351 0.000000 3.072674 6.780230 2.277399 0.000000 4.514418 8.229008 2.828649 2.864056 0.000000 5.785101 8.961053 3.093679 3.889027 1.363556 0.000000 6.108362 10.290014 4.360680 4.083658 2.194031 2.262267 0.000000 3.207608 6.098700 1.419499 1.422021 2.470940 3.312324 4.287328 0.000000 5.234837 7.681590 1.451584 2.308916 3.333690 3.548508 4.159379 2.343990 0.000000 4.333397 7.323015 2.301748 1.438528 3.705265 4.386587 4.500685 2.303047 1.520026 0.000000 3.414167 6.806965 2.413394 2.413615 1.452113 2.464729 3.600465 1.543122 3.381072 3.533652 0.000000 2.782860 4.563511 2.417944 2.449745 3.820801 4.637562 5.775831 1.535973 3.472223 3.231732 2.533652 0.000000 6.453842 8.022719 2.426041 3.669414 4.727252 4.675683 5.420798 3.596155 1.516832 2.574335 4.731045 4.366875 0.000000 7.416526 9.267105 3.793890 4.489281 5.670456 5.608248 5.845257 4.800173 2.523351 3.147160 5.900187 5.660476 1.531042 0.000000 1.767045 4.011911 3.743155 3.044731 4.586514 5.615251 6.496713 2.590305 4.646066 4.042688 3.232633 1.401693 5.606487 6.780472 0.000000 4.049955 4.016089 2.713628 3.579003 4.732599 5.246887 6.706574 2.533485 3.853907 3.959454 3.520697 1.398493 4.303639 5.717273 2.387949 0.000000 2.680382 2.719227 4.850793 4.370325 5.907811 6.867107 7.873137 3.872462 5.795848 5.212148 4.503773 2.444264 6.554229 7.752552 1.392717 2.776466 0.000000 4.544726 2.730024 4.097049 4.763398 6.021658 6.562858 8.047806 3.833737 5.173434 5.147694 4.716065 2.443204 5.465515 6.829265 2.780178 1.390490 2.421544 0.000000 4.788422 9.122286 3.690827 3.035463 1.344620 2.210790 1.326540 3.254969 3.724706 3.788765 2.511667 4.667235 5.168871 5.797881 5.253558 5.733962 6.631875 7.022238 0.000000 3.983155 1.761710 4.970098 5.061810 6.501642 7.255736 8.541338 4.337023 5.994488 5.659541 5.097867 2.801828 6.474273 7.754923 2.391981 2.388431 1.388319 1.388145 7.387543 0.000000 6.549201 10.132981 3.987950 4.436288 2.095141 1.320520 1.363444 4.233734 3.999956 4.762878 3.491503 5.684974 5.087395 5.694957 6.606922 6.383220 7.924640 7.734393 2.099624 8.400177 0.000000 5.711654 8.615025 2.075537 2.729822 2.926600 2.937472 3.264035 2.857061 1.096207 2.159503 3.445179 4.228336 2.162993 2.778779 5.356781 4.731688 6.600492 6.096296 3.115177 6.893498 3.098491 0.000000 4.421310 6.738866 2.763451 2.088913 4.637625 5.320387 5.590087 2.769504 2.173191 1.095818 4.211835 3.186502 2.697762 3.254711 3.899211 3.702933 4.858909 4.702355 4.826225 5.184229 5.801320 3.060757 0.000000 4.846066 8.265945 3.247283 2.053172 4.090943 4.777693 4.365528 3.204837 2.200961 1.088176 4.201890 4.220676 3.129973 3.205806 4.876124 5.034343 6.068161 6.198443 3.808629 6.626475 4.867057 2.423673 1.792821 0.000000 2.705834 6.733086 3.355960 2.681236 2.071934 3.278851 3.977600 2.176735 4.218506 4.032247 1.087400 2.801151 5.623049 6.719102 3.000648 3.988937 4.251449 5.006412 2.733214 5.093014 4.143064 4.296142 4.652740 4.591977 0.000000 4.024374 6.601083 2.683901 3.346771 2.071616 2.580431 4.244506 2.159295 3.917398 4.333052 1.087955 2.737460 5.075071 6.386341 3.518505 3.371713 4.589361 4.474082 3.338275 4.969394 3.819069 4.022626 4.909255 5.108099 1.772771 0.000000 6.284568 7.223170 2.645354 3.828276 5.294501 5.383288 6.266611 3.672446 2.134223 2.781881 5.003375 4.051979 1.094798 2.172375 5.236781 3.765437 6.003155 4.756070 5.837365 5.780092 5.957884 3.054477 2.477744 3.506455 5.829158 5.286004 0.000000 7.078545 8.364612 2.637349 4.372551 4.835687 4.489274 5.541638 4.008114 2.132229 3.484560 4.923316 4.785672 1.094046 2.165516 6.127011 4.542380 7.044738 5.699535 5.433380 6.842517 4.946089 2.485908 3.703098 4.068342 5.921815 5.066377 1.764043 0.000000 7.118561 9.167699 4.143632 4.295101 5.938839 6.106106 6.086601 4.884874 2.811167 2.862909 6.088518 5.667237 2.182446 1.094013 6.621588 5.862822 7.574159 6.912255 5.916924 7.684967 6.164988 3.173181 2.805969 2.710011 6.774682 6.707516 2.521725 3.082041 0.000000 8.333813 9.690793 4.591501 5.489038 6.642927 6.474003 6.837290 5.693752 3.471593 4.142721 6.828441 6.415081 2.171804 1.092671 7.563049 6.273286 8.427092 7.275630 6.841393 8.281139 6.582852 3.768977 4.079543 4.246808 7.685726 7.220512 2.525358 2.492887 1.766663 0.000000 7.786942 10.082359 4.109209 4.740853 5.481758 5.287893 5.275815 5.104256 2.772764 3.508478 5.978422 6.185585 2.178761 1.094332 7.315408 6.375143 8.399878 7.583431 5.458433 8.498518 5.140617 2.578247 3.904113 3.356092 6.807070 6.497769 3.085100 2.533682 1.769298 1.768203 0.000000 4.917657 4.865312 2.293326 3.815105 4.663629 4.910413 6.526348 2.696706 3.427366 3.923198 3.678640 2.138105 3.631190 5.117808 3.368436 1.080667 3.857122 2.135520 5.725695 3.366257 6.032645 4.283129 3.746138 5.006839 4.391021 3.435331 3.136079 3.677642 5.440149 5.585438 5.760624 0.000000 2.782142 2.861838 5.828854 5.068023 6.626116 7.676980 8.527762 4.741689 6.710306 5.981154 5.244116 3.420402 7.524528 8.655131 2.152725 3.857791 1.081333 3.402628 7.240570 2.153939 8.689730 7.479613 5.621636 6.739076 4.802032 5.384335 6.978740 8.066529 8.393536 9.353240 9.291549 4.938449 0.000000 5.626555 2.880071 4.691490 5.662820 6.806060 7.189439 8.812978 4.686195 5.737456 5.882207 5.565971 3.419788 5.779218 7.143240 3.862211 2.152714 3.403221 1.082041 7.867403 2.154222 8.380360 6.677651 5.381205 6.947348 5.955779 5.209500 4.989438 5.886037 7.310645 7.443161 7.948734 2.465342 4.298847 0.000000 4.228943 9.002563 4.157467 2.864309 2.129840 3.236580 2.152570 3.423048 4.127323 3.775449 2.831624 4.689523 5.618632 6.168051 5.016164 5.914328 6.387017 7.122578 1.077513 7.303426 3.156317 3.680924 4.744165 3.665834 2.688438 3.808146 6.183911 6.054400 6.098052 7.247970 5.904939 6.078048 6.868369 8.051332 0.000000 7.614740 11.001409 4.718324 5.406848 3.135578 2.099226 2.154272 5.167516 4.639057 5.567911 4.480413 6.600741 5.500548 5.987810 7.597394 7.172862 8.891222 8.523939 3.141128 9.282416 1.078820 3.669226 6.588201 5.630344 5.179797 4.674576 6.446495 5.197825 6.575710 6.771982 5.309226 6.703872 9.691456 9.087204 4.169271 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4348901 0.1570345 0.1350570 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= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.53D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93748042548 -1777.93748043 1 1.772220995583e+03 -8.181751938969e+03 2.633187288012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. PT473.300S Wed Jul 14 19:00:46 2021 GINC-CADMIO PAULAPLA 14-Jul-2021 0 Wavefunction etaconazole_RRCONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9374804 RMSD=5.045e-09 Dipole=-0.5291783,1.3002463,0.4019676 Quadrupole=9.6879125,-11.2312477,1.5433352,-9.9404312,-1.7744943,-3.5512212 PG=C01 [X(C14H15Cl2N3O2)] 0 2.2072654319 -0.4173286573 1.9037190427 0 3.2464460344 4.5196640482 0.034792657 0 -1.408395224 -0.1743074668 -0.9275840487 0 -0.7363740377 -0.8551927107 1.1391357766 0 -0.3745249588 -2.8072454308 -0.9251728855 0 -1.092717331 -3.0352842501 -2.0616071298 0 -1.6852520009 -4.498971414 -0.4416147919 0 -0.2615861464 -0.4659214022 -0.1435126452 0 -2.6055094922 -0.4527917252 -0.1552753652 0 -2.0786411794 -0.3538825382 1.2670836021 0 0.4935403832 -1.6524405442 -0.7784786428 0 0.6415006815 0.773992013 -0.0643886296 0 -3.6939658188 0.5351527923 -0.5294521974 0 -4.9883535394 0.2743255398 0.245544685 0 1.7425681312 0.8791420804 0.7966207401 0 0.3823718894 1.8643721832 -0.9008735871 0 2.5422136837 2.0187043871 0.8369492088 0 1.1636911326 3.0145068651 -0.8869790512 0 -0.7530776433 -3.6791060264 0.0259108583 0 2.2384309681 3.0755471568 -0.0105346988 0 -1.8564250466 -4.0569697771 -1.720017594 0 -2.9230816508 -1.4795822739 -0.3709561386 0 -2.064725595 0.6849586409 1.6155540842 0 -2.6048024564 -0.9852126096 1.9803176722 0 1.3436660937 -1.9359474758 -0.1625656154 0 0.8484752309 -1.361270978 -1.7648291878 0 -3.3267186374 1.5478862426 -0.3343037804 0 -3.878232466 0.4555507897 -1.6049273724 0 -4.840537442 0.397854765 1.3224637617 0 -5.7705621025 0.9707384165 -0.066045375 0 -5.3538591734 -0.7422203402 0.0706068451 0 -0.4591605275 1.809877898 -1.5766651687 0 3.3814447311 2.0749964483 1.5165112501 0 0.9350817254 3.8428487917 -1.5445498273 0 -0.3231403516 -3.6867684152 1.0139037033 0 -2.5503289346 -4.5041426386 -2.4145580358 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF47/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 etaconazole_RR CONF47 water 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 1998.4434631328 36 36 36 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 -0.0434930388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380212 0.000000 4.598732 6.680351 0.000000 3.072674 6.780230 2.277399 0.000000 4.514418 8.229008 2.828649 2.864056 0.000000 5.785101 8.961053 3.093679 3.889027 1.363556 0.000000 6.108362 10.290014 4.360680 4.083658 2.194031 2.262267 0.000000 3.207608 6.098700 1.419499 1.422021 2.470940 3.312324 4.287328 0.000000 5.234837 7.681590 1.451584 2.308916 3.333690 3.548508 4.159379 2.343990 0.000000 4.333397 7.323015 2.301748 1.438528 3.705265 4.386587 4.500685 2.303047 1.520026 0.000000 3.414167 6.806965 2.413394 2.413615 1.452113 2.464729 3.600465 1.543122 3.381072 3.533652 0.000000 2.782860 4.563511 2.417944 2.449745 3.820801 4.637562 5.775831 1.535973 3.472223 3.231732 2.533652 0.000000 6.453842 8.022719 2.426041 3.669414 4.727252 4.675683 5.420798 3.596155 1.516832 2.574335 4.731045 4.366875 0.000000 7.416526 9.267105 3.793890 4.489281 5.670456 5.608248 5.845257 4.800173 2.523351 3.147160 5.900187 5.660476 1.531042 0.000000 1.767045 4.011911 3.743155 3.044731 4.586514 5.615251 6.496713 2.590305 4.646066 4.042688 3.232633 1.401693 5.606487 6.780472 0.000000 4.049955 4.016089 2.713628 3.579003 4.732599 5.246887 6.706574 2.533485 3.853907 3.959454 3.520697 1.398493 4.303639 5.717273 2.387949 0.000000 2.680382 2.719227 4.850793 4.370325 5.907811 6.867107 7.873137 3.872462 5.795848 5.212148 4.503773 2.444264 6.554229 7.752552 1.392717 2.776466 0.000000 4.544726 2.730024 4.097049 4.763398 6.021658 6.562858 8.047806 3.833737 5.173434 5.147694 4.716065 2.443204 5.465515 6.829265 2.780178 1.390490 2.421544 0.000000 4.788422 9.122286 3.690827 3.035463 1.344620 2.210790 1.326540 3.254969 3.724706 3.788765 2.511667 4.667235 5.168871 5.797881 5.253558 5.733962 6.631875 7.022238 0.000000 3.983155 1.761710 4.970098 5.061810 6.501642 7.255736 8.541338 4.337023 5.994488 5.659541 5.097867 2.801828 6.474273 7.754923 2.391981 2.388431 1.388319 1.388145 7.387543 0.000000 6.549201 10.132981 3.987950 4.436288 2.095141 1.320520 1.363444 4.233734 3.999956 4.762878 3.491503 5.684974 5.087395 5.694957 6.606922 6.383220 7.924640 7.734393 2.099624 8.400177 0.000000 5.711654 8.615025 2.075537 2.729822 2.926600 2.937472 3.264035 2.857061 1.096207 2.159503 3.445179 4.228336 2.162993 2.778779 5.356781 4.731688 6.600492 6.096296 3.115177 6.893498 3.098491 0.000000 4.421310 6.738866 2.763451 2.088913 4.637625 5.320387 5.590087 2.769504 2.173191 1.095818 4.211835 3.186502 2.697762 3.254711 3.899211 3.702933 4.858909 4.702355 4.826225 5.184229 5.801320 3.060757 0.000000 4.846066 8.265945 3.247283 2.053172 4.090943 4.777693 4.365528 3.204837 2.200961 1.088176 4.201890 4.220676 3.129973 3.205806 4.876124 5.034343 6.068161 6.198443 3.808629 6.626475 4.867057 2.423673 1.792821 0.000000 2.705834 6.733086 3.355960 2.681236 2.071934 3.278851 3.977600 2.176735 4.218506 4.032247 1.087400 2.801151 5.623049 6.719102 3.000648 3.988937 4.251449 5.006412 2.733214 5.093014 4.143064 4.296142 4.652740 4.591977 0.000000 4.024374 6.601083 2.683901 3.346771 2.071616 2.580431 4.244506 2.159295 3.917398 4.333052 1.087955 2.737460 5.075071 6.386341 3.518505 3.371713 4.589361 4.474082 3.338275 4.969394 3.819069 4.022626 4.909255 5.108099 1.772771 0.000000 6.284568 7.223170 2.645354 3.828276 5.294501 5.383288 6.266611 3.672446 2.134223 2.781881 5.003375 4.051979 1.094798 2.172375 5.236781 3.765437 6.003155 4.756070 5.837365 5.780092 5.957884 3.054477 2.477744 3.506455 5.829158 5.286004 0.000000 7.078545 8.364612 2.637349 4.372551 4.835687 4.489274 5.541638 4.008114 2.132229 3.484560 4.923316 4.785672 1.094046 2.165516 6.127011 4.542380 7.044738 5.699535 5.433380 6.842517 4.946089 2.485908 3.703098 4.068342 5.921815 5.066377 1.764043 0.000000 7.118561 9.167699 4.143632 4.295101 5.938839 6.106106 6.086601 4.884874 2.811167 2.862909 6.088518 5.667237 2.182446 1.094013 6.621588 5.862822 7.574159 6.912255 5.916924 7.684967 6.164988 3.173181 2.805969 2.710011 6.774682 6.707516 2.521725 3.082041 0.000000 8.333813 9.690793 4.591501 5.489038 6.642927 6.474003 6.837290 5.693752 3.471593 4.142721 6.828441 6.415081 2.171804 1.092671 7.563049 6.273286 8.427092 7.275630 6.841393 8.281139 6.582852 3.768977 4.079543 4.246808 7.685726 7.220512 2.525358 2.492887 1.766663 0.000000 7.786942 10.082359 4.109209 4.740853 5.481758 5.287893 5.275815 5.104256 2.772764 3.508478 5.978422 6.185585 2.178761 1.094332 7.315408 6.375143 8.399878 7.583431 5.458433 8.498518 5.140617 2.578247 3.904113 3.356092 6.807070 6.497769 3.085100 2.533682 1.769298 1.768203 0.000000 4.917657 4.865312 2.293326 3.815105 4.663629 4.910413 6.526348 2.696706 3.427366 3.923198 3.678640 2.138105 3.631190 5.117808 3.368436 1.080667 3.857122 2.135520 5.725695 3.366257 6.032645 4.283129 3.746138 5.006839 4.391021 3.435331 3.136079 3.677642 5.440149 5.585438 5.760624 0.000000 2.782142 2.861838 5.828854 5.068023 6.626116 7.676980 8.527762 4.741689 6.710306 5.981154 5.244116 3.420402 7.524528 8.655131 2.152725 3.857791 1.081333 3.402628 7.240570 2.153939 8.689730 7.479613 5.621636 6.739076 4.802032 5.384335 6.978740 8.066529 8.393536 9.353240 9.291549 4.938449 0.000000 5.626555 2.880071 4.691490 5.662820 6.806060 7.189439 8.812978 4.686195 5.737456 5.882207 5.565971 3.419788 5.779218 7.143240 3.862211 2.152714 3.403221 1.082041 7.867403 2.154222 8.380360 6.677651 5.381205 6.947348 5.955779 5.209500 4.989438 5.886037 7.310645 7.443161 7.948734 2.465342 4.298847 0.000000 4.228943 9.002563 4.157467 2.864309 2.129840 3.236580 2.152570 3.423048 4.127323 3.775449 2.831624 4.689523 5.618632 6.168051 5.016164 5.914328 6.387017 7.122578 1.077513 7.303426 3.156317 3.680924 4.744165 3.665834 2.688438 3.808146 6.183911 6.054400 6.098052 7.247970 5.904939 6.078048 6.868369 8.051332 0.000000 7.614740 11.001409 4.718324 5.406848 3.135578 2.099226 2.154272 5.167516 4.639057 5.567911 4.480413 6.600741 5.500548 5.987810 7.597394 7.172862 8.891222 8.523939 3.141128 9.282416 1.078820 3.669226 6.588201 5.630344 5.179797 4.674576 6.446495 5.197825 6.575710 6.771982 5.309226 6.703872 9.691456 9.087204 4.169271 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4348901 0.1570345 0.1350570 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= 568 RedAO= T EigKep= 2.23D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.53D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93748042548 -1777.93748043 1 1.772220995583e+03 -8.181751938969e+03 2.633187288012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0198 246.99 0.0034 0.000 83 86 0.14109 84 86 -0.40255 84 87 0.11571 85 86 0.14680 85 87 0.52361 -1777.75300787 2 Singlet-A 5.4713 226.61 0.1500 0.000 83 86 -0.26557 84 87 0.21591 85 86 0.58424 85 87 -0.14150 3 Singlet-A 5.5768 222.32 0.0135 0.000 82 86 0.26184 83 86 0.49437 84 86 0.28970 84 87 0.23483 85 86 0.18833 4 Singlet-A 5.6818 218.21 0.0449 0.000 82 87 0.23509 83 87 0.54962 84 86 -0.10331 84 87 0.29302 85 86 -0.10933 85 87 -0.12480 5 Singlet-A 5.7569 215.37 0.0009 0.000 85 88 0.54044 85 89 0.42034 6 Singlet-A 5.8697 211.23 0.0147 0.000 81 86 -0.25803 82 86 0.57562 83 86 -0.25860 83 87 0.12316 7 Singlet-A 5.9887 207.03 0.0975 0.000 81 87 -0.15558 82 87 0.52943 83 86 -0.12840 83 87 -0.21638 84 86 0.20238 84 87 0.11647 85 87 0.22670 8 Singlet-A 6.0195 205.97 0.0012 0.000 82 87 0.12541 83 88 -0.13966 83 89 -0.12321 84 88 0.50466 84 89 0.39529 9 Singlet-A 6.0686 204.30 0.6332 0.000 81 86 0.31002 81 87 0.12847 83 86 -0.15172 83 87 0.25586 84 86 0.32728 84 87 -0.19836 85 86 0.12054 85 87 0.27456 85 89 0.13443 10 Singlet-A 6.1258 202.40 0.2251 0.000 81 86 -0.10260 81 87 0.20252 82 87 -0.27675 83 86 -0.17349 83 87 -0.11700 84 86 0.18801 84 87 0.41210 85 86 -0.20778 85 87 0.15561 85 89 -0.11854 PT24703.500S Wed Jul 14 19:52:18 2021 GINC-CADMIO PAULAPLA 14-Jul-2021 0 Electronic spectrum etaconazole_RR CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9374804 RMSD=5.333e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 2.2072654319 -0.4173286573 1.9037190427 0 3.2464460344 4.5196640482 0.034792657 0 -1.408395224 -0.1743074668 -0.9275840487 0 -0.7363740377 -0.8551927107 1.1391357766 0 -0.3745249588 -2.8072454308 -0.9251728855 0 -1.092717331 -3.0352842501 -2.0616071298 0 -1.6852520009 -4.498971414 -0.4416147919 0 -0.2615861464 -0.4659214022 -0.1435126452 0 -2.6055094922 -0.4527917252 -0.1552753652 0 -2.0786411794 -0.3538825382 1.2670836021 0 0.4935403832 -1.6524405442 -0.7784786428 0 0.6415006815 0.773992013 -0.0643886296 0 -3.6939658188 0.5351527923 -0.5294521974 0 -4.9883535394 0.2743255398 0.245544685 0 1.7425681312 0.8791420804 0.7966207401 0 0.3823718894 1.8643721832 -0.9008735871 0 2.5422136837 2.0187043871 0.8369492088 0 1.1636911326 3.0145068651 -0.8869790512 0 -0.7530776433 -3.6791060264 0.0259108583 0 2.2384309681 3.0755471568 -0.0105346988 0 -1.8564250466 -4.0569697771 -1.720017594 0 -2.9230816508 -1.4795822739 -0.3709561386 0 -2.064725595 0.6849586409 1.6155540842 0 -2.6048024564 -0.9852126096 1.9803176722 0 1.3436660937 -1.9359474758 -0.1625656154 0 0.8484752309 -1.361270978 -1.7648291878 0 -3.3267186374 1.5478862426 -0.3343037804 0 -3.878232466 0.4555507897 -1.6049273724 0 -4.840537442 0.397854765 1.3224637617 0 -5.7705621025 0.9707384165 -0.066045375 0 -5.3538591734 -0.7422203402 0.0706068451 0 -0.4591605275 1.809877898 -1.5766651687 0 3.3814447311 2.0749964483 1.5165112501 0 0.9350817254 3.8428487917 -1.5445498273 0 -0.3231403516 -3.6867684152 1.0139037033 0 -2.5503289346 -4.5041426386 -2.4145580358 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF47/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF47 water 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1096 A 970 A 970 1417 1096 85 85 1998.4434631328 36 36 36 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 -0.0434930388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380212 0.000000 4.598732 6.680351 0.000000 3.072674 6.780230 2.277399 0.000000 4.514418 8.229008 2.828649 2.864056 0.000000 5.785101 8.961053 3.093679 3.889027 1.363556 0.000000 6.108362 10.290014 4.360680 4.083658 2.194031 2.262267 0.000000 3.207608 6.098700 1.419499 1.422021 2.470940 3.312324 4.287328 0.000000 5.234837 7.681590 1.451584 2.308916 3.333690 3.548508 4.159379 2.343990 0.000000 4.333397 7.323015 2.301748 1.438528 3.705265 4.386587 4.500685 2.303047 1.520026 0.000000 3.414167 6.806965 2.413394 2.413615 1.452113 2.464729 3.600465 1.543122 3.381072 3.533652 0.000000 2.782860 4.563511 2.417944 2.449745 3.820801 4.637562 5.775831 1.535973 3.472223 3.231732 2.533652 0.000000 6.453842 8.022719 2.426041 3.669414 4.727252 4.675683 5.420798 3.596155 1.516832 2.574335 4.731045 4.366875 0.000000 7.416526 9.267105 3.793890 4.489281 5.670456 5.608248 5.845257 4.800173 2.523351 3.147160 5.900187 5.660476 1.531042 0.000000 1.767045 4.011911 3.743155 3.044731 4.586514 5.615251 6.496713 2.590305 4.646066 4.042688 3.232633 1.401693 5.606487 6.780472 0.000000 4.049955 4.016089 2.713628 3.579003 4.732599 5.246887 6.706574 2.533485 3.853907 3.959454 3.520697 1.398493 4.303639 5.717273 2.387949 0.000000 2.680382 2.719227 4.850793 4.370325 5.907811 6.867107 7.873137 3.872462 5.795848 5.212148 4.503773 2.444264 6.554229 7.752552 1.392717 2.776466 0.000000 4.544726 2.730024 4.097049 4.763398 6.021658 6.562858 8.047806 3.833737 5.173434 5.147694 4.716065 2.443204 5.465515 6.829265 2.780178 1.390490 2.421544 0.000000 4.788422 9.122286 3.690827 3.035463 1.344620 2.210790 1.326540 3.254969 3.724706 3.788765 2.511667 4.667235 5.168871 5.797881 5.253558 5.733962 6.631875 7.022238 0.000000 3.983155 1.761710 4.970098 5.061810 6.501642 7.255736 8.541338 4.337023 5.994488 5.659541 5.097867 2.801828 6.474273 7.754923 2.391981 2.388431 1.388319 1.388145 7.387543 0.000000 6.549201 10.132981 3.987950 4.436288 2.095141 1.320520 1.363444 4.233734 3.999956 4.762878 3.491503 5.684974 5.087395 5.694957 6.606922 6.383220 7.924640 7.734393 2.099624 8.400177 0.000000 5.711654 8.615025 2.075537 2.729822 2.926600 2.937472 3.264035 2.857061 1.096207 2.159503 3.445179 4.228336 2.162993 2.778779 5.356781 4.731688 6.600492 6.096296 3.115177 6.893498 3.098491 0.000000 4.421310 6.738866 2.763451 2.088913 4.637625 5.320387 5.590087 2.769504 2.173191 1.095818 4.211835 3.186502 2.697762 3.254711 3.899211 3.702933 4.858909 4.702355 4.826225 5.184229 5.801320 3.060757 0.000000 4.846066 8.265945 3.247283 2.053172 4.090943 4.777693 4.365528 3.204837 2.200961 1.088176 4.201890 4.220676 3.129973 3.205806 4.876124 5.034343 6.068161 6.198443 3.808629 6.626475 4.867057 2.423673 1.792821 0.000000 2.705834 6.733086 3.355960 2.681236 2.071934 3.278851 3.977600 2.176735 4.218506 4.032247 1.087400 2.801151 5.623049 6.719102 3.000648 3.988937 4.251449 5.006412 2.733214 5.093014 4.143064 4.296142 4.652740 4.591977 0.000000 4.024374 6.601083 2.683901 3.346771 2.071616 2.580431 4.244506 2.159295 3.917398 4.333052 1.087955 2.737460 5.075071 6.386341 3.518505 3.371713 4.589361 4.474082 3.338275 4.969394 3.819069 4.022626 4.909255 5.108099 1.772771 0.000000 6.284568 7.223170 2.645354 3.828276 5.294501 5.383288 6.266611 3.672446 2.134223 2.781881 5.003375 4.051979 1.094798 2.172375 5.236781 3.765437 6.003155 4.756070 5.837365 5.780092 5.957884 3.054477 2.477744 3.506455 5.829158 5.286004 0.000000 7.078545 8.364612 2.637349 4.372551 4.835687 4.489274 5.541638 4.008114 2.132229 3.484560 4.923316 4.785672 1.094046 2.165516 6.127011 4.542380 7.044738 5.699535 5.433380 6.842517 4.946089 2.485908 3.703098 4.068342 5.921815 5.066377 1.764043 0.000000 7.118561 9.167699 4.143632 4.295101 5.938839 6.106106 6.086601 4.884874 2.811167 2.862909 6.088518 5.667237 2.182446 1.094013 6.621588 5.862822 7.574159 6.912255 5.916924 7.684967 6.164988 3.173181 2.805969 2.710011 6.774682 6.707516 2.521725 3.082041 0.000000 8.333813 9.690793 4.591501 5.489038 6.642927 6.474003 6.837290 5.693752 3.471593 4.142721 6.828441 6.415081 2.171804 1.092671 7.563049 6.273286 8.427092 7.275630 6.841393 8.281139 6.582852 3.768977 4.079543 4.246808 7.685726 7.220512 2.525358 2.492887 1.766663 0.000000 7.786942 10.082359 4.109209 4.740853 5.481758 5.287893 5.275815 5.104256 2.772764 3.508478 5.978422 6.185585 2.178761 1.094332 7.315408 6.375143 8.399878 7.583431 5.458433 8.498518 5.140617 2.578247 3.904113 3.356092 6.807070 6.497769 3.085100 2.533682 1.769298 1.768203 0.000000 4.917657 4.865312 2.293326 3.815105 4.663629 4.910413 6.526348 2.696706 3.427366 3.923198 3.678640 2.138105 3.631190 5.117808 3.368436 1.080667 3.857122 2.135520 5.725695 3.366257 6.032645 4.283129 3.746138 5.006839 4.391021 3.435331 3.136079 3.677642 5.440149 5.585438 5.760624 0.000000 2.782142 2.861838 5.828854 5.068023 6.626116 7.676980 8.527762 4.741689 6.710306 5.981154 5.244116 3.420402 7.524528 8.655131 2.152725 3.857791 1.081333 3.402628 7.240570 2.153939 8.689730 7.479613 5.621636 6.739076 4.802032 5.384335 6.978740 8.066529 8.393536 9.353240 9.291549 4.938449 0.000000 5.626555 2.880071 4.691490 5.662820 6.806060 7.189439 8.812978 4.686195 5.737456 5.882207 5.565971 3.419788 5.779218 7.143240 3.862211 2.152714 3.403221 1.082041 7.867403 2.154222 8.380360 6.677651 5.381205 6.947348 5.955779 5.209500 4.989438 5.886037 7.310645 7.443161 7.948734 2.465342 4.298847 0.000000 4.228943 9.002563 4.157467 2.864309 2.129840 3.236580 2.152570 3.423048 4.127323 3.775449 2.831624 4.689523 5.618632 6.168051 5.016164 5.914328 6.387017 7.122578 1.077513 7.303426 3.156317 3.680924 4.744165 3.665834 2.688438 3.808146 6.183911 6.054400 6.098052 7.247970 5.904939 6.078048 6.868369 8.051332 0.000000 7.614740 11.001409 4.718324 5.406848 3.135578 2.099226 2.154272 5.167516 4.639057 5.567911 4.480413 6.600741 5.500548 5.987810 7.597394 7.172862 8.891222 8.523939 3.141128 9.282416 1.078820 3.669226 6.588201 5.630344 5.179797 4.674576 6.446495 5.197825 6.575710 6.771982 5.309226 6.703872 9.691456 9.087204 4.169271 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4348901 0.1570345 0.1350570 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= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.89D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94160039609 -1778.00527497322 -0.063674577128 -1778.00520267585 0.000072297365 -1778.00573140908 -0.000528733230 -1778.00576566748 -0.000034258399 -1778.00576971731 -0.000004049833 -1778.00577016837 -0.000000451060 -1778.00577020182 -0.000000033443 -1778.00577020705 -0.000000005231 -1778.00577020709 -0.000000000048 -1778.00577020716 -0.000000000066 -1778.00577020721 -0.000000000050 -1778.00577021 12 1.771905389034e+03 -8.181862608878e+03 2.633545274688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837829746 LenY= 1836627434 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. PT23323.700S Wed Jul 14 20:40:56 2021 GINC-CADMIO PAULAPLA 14-Jul-2021 0 Single Point etaconazole_RR CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0057702 RMSD=5.787e-09 Dipole=-0.506976,1.2713842,0.3913741 Quadrupole=9.3450842,-11.1142954,1.7692112,-9.9747333,-1.7674193,-3.5420238 PG=C01 [X(C14H15Cl2N3O2)] 0 2.2072654319 -0.4173286573 1.9037190427 0 3.2464460344 4.5196640482 0.034792657 0 -1.408395224 -0.1743074668 -0.9275840487 0 -0.7363740377 -0.8551927107 1.1391357766 0 -0.3745249588 -2.8072454308 -0.9251728855 0 -1.092717331 -3.0352842501 -2.0616071298 0 -1.6852520009 -4.498971414 -0.4416147919 0 -0.2615861464 -0.4659214022 -0.1435126452 0 -2.6055094922 -0.4527917252 -0.1552753652 0 -2.0786411794 -0.3538825382 1.2670836021 0 0.4935403832 -1.6524405442 -0.7784786428 0 0.6415006815 0.773992013 -0.0643886296 0 -3.6939658188 0.5351527923 -0.5294521974 0 -4.9883535394 0.2743255398 0.245544685 0 1.7425681312 0.8791420804 0.7966207401 0 0.3823718894 1.8643721832 -0.9008735871 0 2.5422136837 2.0187043871 0.8369492088 0 1.1636911326 3.0145068651 -0.8869790512 0 -0.7530776433 -3.6791060264 0.0259108583 0 2.2384309681 3.0755471568 -0.0105346988 0 -1.8564250466 -4.0569697771 -1.720017594 0 -2.9230816508 -1.4795822739 -0.3709561386 0 -2.064725595 0.6849586409 1.6155540842 0 -2.6048024564 -0.9852126096 1.9803176722 0 1.3436660937 -1.9359474758 -0.1625656154 0 0.8484752309 -1.361270978 -1.7648291878 0 -3.3267186374 1.5478862426 -0.3343037804 0 -3.878232466 0.4555507897 -1.6049273724 0 -4.840537442 0.397854765 1.3224637617 0 -5.7705621025 0.9707384165 -0.066045375 0 -5.3538591734 -0.7422203402 0.0706068451 0 -0.4591605275 1.809877898 -1.5766651687 0 3.3814447311 2.0749964483 1.5165112501 0 0.9350817254 3.8428487917 -1.5445498273 0 -0.3231403516 -3.6867684152 1.0139037033 0 -2.5503289346 -4.5041426386 -2.4145580358