Gaussian 16 GINC-BELVIS3 PAULAPLA Optimization etaconazole_RS CONF5 water EM64L-G16RevC.01 27-Aug-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-2615309/Gau-17522.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615309/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF5/opt-b #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_RS CONF5 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 1.7308 1.7283 1.389 1.424 1.4035 1.423 1.3365 1.4402 1.3348 1.3064 1.3103 1.3471 1.5327 1.5291 1.5343 1.5117 1.0976 1.0924 1.0919 1.0898 1.0872 1.3928 1.3916 1.5204 1.0937 1.093 1.0901 1.0913 1.0901 1.3865 1.3843 1.0806 1.3836 1.0809 1.3827 1.0808 1.0781 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 106.1139 107.6491 121.4049 109.6594 128.1505 102.3579 102.0052 105.4242 108.5504 112.789 108.6331 109.9763 111.2336 102.5068 110.4442 109.391 114.4048 110.2735 109.5706 104.473 108.4524 111.197 112.2643 111.9318 108.4592 111.1619 109.5266 107.8905 109.4054 110.7432 108.0455 123.2716 119.4382 117.1767 113.6098 109.1663 107.2089 110.5644 109.6029 106.3861 111.9007 111.3103 110.6563 107.7147 107.5124 107.5498 121.8047 116.3148 121.8723 122.2525 119.5372 118.2098 118.9449 120.3283 120.7254 118.7243 120.1971 121.0786 110.5007 123.2052 126.2802 119.1286 119.8487 121.0223 115.4641 121.4472 123.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -38.7531 -154.9971 81.268 31.5666 153.8672 -85.4562 29.4368 145.6243 -92.4217 -9.2561 -129.1655 111.6637 -171.5719 -0.9395 95.0894 -143.8929 -26.515 -73.6709 47.3468 164.7247 1.2263 179.9441 171.0511 -10.2311 0.3864 -179.1509 -0.9062 -179.5753 0.3144 179.8433 -171.6959 67.2153 -51.7715 74.1491 -46.9397 -165.9265 -47.0355 -168.1244 72.8888 47.8594 -136.128 165.2253 -18.7621 -74.3797 101.6329 -13.3448 103.9711 -133.775 -132.918 -15.6021 106.6518 103.0452 -139.6388 -17.385 64.2096 -59.6919 -174.5463 179.229 55.3275 -59.5269 -56.3597 179.7388 64.8844 -1.8053 177.1066 -177.902 1.0099 -176.8231 2.9041 -0.5702 179.157 -62.3167 58.2695 177.8051 60.8221 -178.5916 -59.056 177.788 -61.6258 57.9099 178.1868 -1.3819 -0.7815 179.6497 -0.0874 179.8526 -179.818 0.122 -179.6852 0.0804 -0.1182 179.6474 -179.8938 0.3422 0.1668 -179.5972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2066.3263555693 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= 2.12D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.98D-07 NBFU= 565 Berny optimization. local minimum Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00345 0.00446 0.00563 0.00618 0.00900 0.01514 0.01696 0.01878 0.02224 0.02255 0.02274 0.02287 0.02306 0.02308 0.02314 0.02653 0.02676 0.03136 0.03666 0.04058 0.04353 0.04528 0.04738 0.04943 0.05030 0.05502 0.05601 0.05635 0.05765 0.06113 0.06713 0.07805 0.08489 0.08909 0.09318 0.10656 0.11211 0.12186 0.12311 0.12969 0.15077 0.15792 0.15922 0.16000 0.16000 0.16002 0.16003 0.16030 0.16068 0.16245 0.19622 0.19928 0.21281 0.22196 0.22428 0.23222 0.23662 0.24113 0.24793 0.24992 0.25133 0.26582 0.27084 0.29492 0.29848 0.30526 0.31238 0.32562 0.33252 0.33956 0.34436 0.34478 0.34533 0.34594 0.34693 0.34801 0.34850 0.35024 0.35311 0.35857 0.35895 0.35974 0.36172 0.36322 0.37588 0.38390 0.39341 0.40977 0.42232 0.43694 0.44470 0.46029 0.48009 0.48585 0.49072 0.50578 0.53217 0.53676 0.57672 0.60621 0.65595 -1.64084121e-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 3.33612 3.32944 2.66219 2.74108 2.68897 2.73436 2.57672 2.74733 2.54103 2.49514 2.50664 2.57576 2.90328 2.90926 2.90777 2.86337 2.07075 2.06226 2.06298 2.05782 2.05342 2.64608 2.64170 2.88937 2.06973 2.06980 2.06587 2.06827 2.06571 2.63102 2.62739 2.04329 2.62436 2.04358 2.62309 2.04458 2.03662 2.03859 1.84280 1.87691 2.12385 1.91053 2.23678 1.79109 1.79222 1.83329 1.88254 1.96733 1.88660 1.92591 1.96198 1.78877 1.91669 1.88568 2.01315 1.92461 1.92686 1.82589 1.87855 1.91965 1.96144 1.95525 1.91927 1.94709 1.90707 1.88726 1.88628 1.92583 1.91015 2.16058 2.07654 2.04503 1.97249 1.89220 1.87230 1.93316 1.92176 1.86796 1.94046 1.93571 1.93411 1.88365 1.88333 1.88442 2.13326 2.02083 2.12891 2.13425 2.06906 2.07987 2.06975 2.10218 2.11122 2.06738 2.10563 2.11017 1.92634 2.14322 2.21355 2.07492 2.08736 2.12090 2.00440 2.12495 2.15381 -0.69288 -2.70206 1.40478 0.57925 2.72746 -1.45313 0.51556 2.52192 -1.60934 -0.14653 -2.23609 1.95630 -3.00429 -0.01597 1.67100 -2.52755 -0.44980 -1.28649 0.79814 2.87589 0.01931 -3.13494 2.99493 -0.15933 0.00793 -3.12590 -0.01338 3.14151 0.00312 3.13680 -3.08713 1.09915 -0.98885 1.22233 -0.87457 -2.96257 -0.90758 -3.00448 1.19071 0.87329 -2.31861 2.91681 -0.27508 -1.25893 1.83236 -0.25885 1.77417 -2.33781 -2.34076 -0.30773 1.86347 1.74535 -2.50480 -0.33360 1.13148 -1.01853 -3.03021 3.14128 0.99126 -1.02041 -0.94599 -3.09600 1.17551 -0.00862 3.11125 -3.10075 0.01912 -3.10767 0.02992 -0.01306 3.12452 -1.07248 1.02349 3.11621 1.05467 -3.13254 -1.03982 3.11734 -1.06988 1.02285 3.10848 -0.02483 -0.01271 3.13717 0.00079 3.14120 -3.13677 0.00364 -3.13662 -0.00044 -0.00335 3.13282 -3.14081 0.00624 0.00197 -3.13416 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 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0.00003 -0.00011 0.00002 -0.00005 0.00008 0.00009 -0.00007 0.00016 0.00002 -0.00016 0.00000 -0.00010 -0.00006 -0.00005 -0.00011 -0.00007 -0.00005 -0.00012 -0.00008 -0.00006 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 0.00002 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00005 0.00005 0.00005 0.00006 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00009 0.00003 0.00005 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00005 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00009 -0.00005 0.00001 0.00003 0.00001 0.00005 0.00009 0.00004 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00050 0.00056 0.00052 0.00054 0.00060 0.00056 -0.00006 0.00000 -0.00010 -0.00004 0.00010 -0.00004 0.00011 0.00004 -0.00013 0.00001 0.00005 -0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00000 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00004 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 3.33614 3.32946 2.66216 2.74109 2.68897 2.73436 2.57674 2.74735 2.54103 2.49512 2.50663 2.57577 2.90329 2.90928 2.90777 2.86337 2.07076 2.06226 2.06299 2.05782 2.05342 2.64608 2.64170 2.88936 2.06974 2.06981 2.06588 2.06828 2.06571 2.63103 2.62739 2.04329 2.62437 2.04358 2.62309 2.04458 2.03663 2.03859 1.84280 1.87690 2.12376 1.91056 2.23684 1.79106 1.79223 1.83329 1.88256 1.96734 1.88664 1.92590 1.96192 1.78876 1.91669 1.88568 2.01316 1.92461 1.92685 1.82588 1.87856 1.91966 1.96144 1.95527 1.91924 1.94710 1.90708 1.88722 1.88631 1.92583 1.91013 2.16057 2.07655 2.04503 1.97250 1.89220 1.87230 1.93316 1.92177 1.86795 1.94047 1.93571 1.93411 1.88365 1.88332 1.88441 2.13324 2.02084 2.12892 2.13425 2.06906 2.07986 2.06975 2.10218 2.11122 2.06739 2.10562 2.11018 1.92632 2.14325 2.21354 2.07492 2.08736 2.12089 2.00442 2.12494 2.15380 -0.69292 -2.70215 1.40473 0.57926 2.72749 -1.45312 0.51561 2.52200 -1.60929 -0.14656 -2.23612 1.95630 -3.00429 -0.01599 1.67151 -2.52699 -0.44928 -1.28595 0.79874 2.87646 0.01925 -3.13494 2.99482 -0.15937 0.00802 -3.12595 -0.01327 3.14155 0.00298 3.13681 -3.08709 1.09915 -0.98885 1.22235 -0.87460 -2.96260 -0.90754 -3.00449 1.19070 0.87326 -2.31866 2.91678 -0.27513 -1.25895 1.83232 -0.25884 1.77420 -2.33782 -2.34076 -0.30772 1.86345 1.74536 -2.50479 -0.33362 1.13149 -1.01852 -3.03018 3.14130 0.99129 -1.02037 -0.94597 -3.09598 1.17555 -0.00864 3.11123 -3.10075 0.01912 -3.10764 0.02995 -0.01305 3.12454 -1.07252 1.02345 3.11618 1.05464 -3.13257 -1.03985 3.11729 -1.06992 1.02280 3.10846 -0.02484 -0.01272 3.13717 0.00077 3.14119 -3.13679 0.00363 -3.13662 -0.00044 -0.00336 3.13282 -3.14079 0.00625 0.00198 -3.13416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001470 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.060478e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7654 1.7619 1.4088 1.4505 1.4229 1.447 1.3635 1.4538 1.3447 1.3204 1.3265 1.363 1.5363 1.5395 1.5387 1.5152 1.0958 1.0913 1.0917 1.0889 1.0866 1.4002 1.3979 1.529 1.0953 1.0953 1.0932 1.0945 1.0931 1.3923 1.3904 1.0813 1.3888 1.0814 1.3881 1.0819 1.0777 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 36 105.5849 107.5389 121.6877 109.4654 128.1583 102.6221 102.6868 105.0399 107.8617 112.7199 108.0943 110.3465 112.4129 102.4887 109.8181 108.0418 115.3447 110.272 110.4012 104.6156 107.6332 109.9877 112.3822 112.0276 109.9662 111.56 109.2668 108.1319 108.0757 110.3418 109.4437 123.7921 118.9769 117.1718 113.0156 108.4151 107.2746 110.762 110.1088 107.0264 111.18 110.9078 110.8163 107.9254 107.9068 107.9692 122.2268 115.7848 121.9776 122.2836 118.5485 119.1676 118.5882 120.4463 120.9638 118.4524 120.6436 120.904 110.3714 122.7972 126.8268 118.8842 119.5968 121.5183 114.8436 121.7505 123.4043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -39.6993 -154.8166 80.4877 33.1885 156.2719 -83.2584 29.5395 144.4951 -92.2083 -8.3954 -128.1184 112.088 -172.1334 -0.915 95.7414 -144.818 -25.7715 -73.7105 45.7301 164.7766 1.1063 -179.6191 171.5966 -9.1288 0.4543 -179.101 -0.7666 179.9951 0.1785 179.7255 -176.8796 62.9767 -56.657 70.0345 -50.1091 -169.7429 -52.0002 -172.1439 68.2224 50.0356 -132.8465 167.1209 -15.7612 -72.1312 104.9867 -14.8312 101.6526 -133.9466 -134.1155 -17.6316 106.7691 100.0015 -143.5147 -19.114 64.8289 -58.3577 -173.6182 179.9819 56.7953 -58.4652 -54.2014 -177.3879 67.3516 -0.4941 178.2615 -177.6601 1.0955 -178.0563 1.714 -0.7485 179.0219 -61.4487 58.6414 178.5458 60.4284 -179.4815 -59.5771 178.6104 -61.2994 58.6049 178.1027 -1.4226 -0.7283 179.7465 0.0453 179.9773 -179.7236 0.2084 -179.7148 -0.0254 -0.1921 179.4973 -179.9551 0.3577 0.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0453770822 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 5.326848 0.000000 2.957996 6.756950 0.000000 4.509398 6.642391 2.221718 0.000000 4.206126 6.332201 3.641527 2.975202 0.000000 4.061664 5.678913 4.425371 4.059100 1.336537 0.000000 6.019707 6.461789 5.574935 4.256402 2.173422 2.243753 0.000000 3.150038 6.047168 1.389016 1.403463 2.452965 3.296879 4.231351 0.000000 3.935881 6.975955 1.424043 2.338826 4.679757 5.523440 6.352508 2.248389 0.000000 4.921460 7.099250 2.308274 1.422985 4.352934 5.373474 5.642844 2.281575 1.534258 0.000000 3.468844 6.717765 2.373390 2.386062 1.440226 2.422120 3.568737 1.532659 3.570362 3.550005 0.000000 2.734348 4.520007 2.431608 2.402915 2.831805 3.113445 4.191426 1.529060 2.986838 3.102466 2.526774 0.000000 4.856194 8.355755 2.411885 3.563663 5.881599 6.792192 7.655906 3.556089 1.511745 2.560465 4.616547 4.450296 0.000000 4.608553 8.623420 2.992993 4.745593 6.615033 7.344114 8.557775 4.342990 2.537312 3.920846 5.267983 5.044722 1.520370 0.000000 1.730816 3.975037 3.001747 3.708618 3.595096 3.434280 5.011247 2.571905 3.687877 4.239935 3.257860 1.392815 4.994495 5.188697 0.000000 3.997834 3.977227 3.593651 2.725939 3.265075 3.473602 3.873850 2.523114 3.791574 3.424596 3.445312 1.391584 5.302871 6.090001 2.376331 0.000000 2.654371 2.688740 4.343601 4.820180 4.528361 4.056317 5.506741 3.848548 4.842626 5.308511 4.495501 2.429327 6.158130 6.287068 1.386483 2.761247 0.000000 4.496094 2.697752 4.778991 4.102952 4.262868 4.084400 4.475239 3.816035 4.927071 4.677548 4.632229 2.430836 6.417936 7.062912 2.767354 1.384336 2.407935 0.000000 5.423601 6.745206 4.491224 3.143905 1.334837 2.183698 1.310298 3.200430 5.274693 4.558364 2.496231 3.559508 6.491282 7.440361 4.558945 3.512317 5.350367 4.474488 0.000000 3.949589 1.728313 5.064453 4.961356 4.795233 4.335263 5.257660 4.319032 5.352545 5.474341 5.048752 2.791720 6.773955 7.132586 2.386086 2.380801 1.383574 1.382732 5.299898 0.000000 5.242519 5.770175 5.460461 4.632911 2.059181 1.306350 1.347094 4.190572 6.406480 5.998177 3.441445 3.886753 7.741065 8.431837 4.350583 3.786661 4.719950 4.191876 2.065388 4.636098 0.000000 3.731917 6.270715 2.066512 2.958500 5.132908 5.777689 6.698721 2.712913 1.097586 2.173855 4.162163 2.866467 2.145151 2.757851 3.327771 3.568513 4.273616 4.471986 5.761995 4.755433 6.635840 0.000000 5.796945 8.172545 2.953897 2.049955 4.909103 6.063754 6.148499 3.070477 2.194852 1.092421 4.066304 4.114809 2.618296 4.118451 5.261845 4.421738 6.378284 5.698160 4.982665 6.548314 6.651898 3.014990 0.000000 5.407070 6.741485 3.157785 2.083424 4.935623 5.842881 5.930086 2.977001 2.190327 1.091875 4.348313 3.331144 3.210632 4.515444 4.461684 3.270141 5.305125 4.342070 4.999762 5.240675 6.323881 2.342873 1.772263 0.000000 4.339387 7.763146 2.683675 2.539464 2.076313 3.240996 3.980200 2.155584 3.765456 3.606114 1.089777 3.456927 4.551314 5.309537 4.278305 4.287488 5.553564 5.557925 2.758201 6.079810 4.111294 4.576538 3.825817 4.537242 0.000000 2.858696 6.783922 2.584300 3.320231 2.053828 2.522630 4.204950 2.170555 3.967832 4.310282 1.087175 2.884549 4.886627 5.228679 3.140726 4.018803 4.372844 5.046111 3.319823 5.176564 3.755840 4.464457 4.863408 5.126600 1.761700 0.000000 5.350732 9.085410 2.657987 3.588042 5.796068 6.833630 7.583099 3.715858 2.137087 2.766005 4.495371 4.894494 1.093680 2.162361 5.560909 5.760424 6.822255 6.990576 6.339462 7.438399 7.768368 3.046994 2.461377 3.614843 4.175090 4.814064 0.000000 5.726458 8.702077 3.329441 4.041506 6.656471 7.593338 8.268959 4.300147 2.111363 2.767463 5.486819 5.060921 1.093041 2.149732 5.676133 5.702610 6.724980 6.752539 7.127351 7.193677 8.450501 2.468869 2.675743 3.110980 5.414785 5.861419 1.750818 0.000000 3.987588 8.535190 2.739290 4.785503 6.181155 6.829841 8.239239 4.121868 2.837837 4.264057 4.791372 4.869826 2.176315 1.090137 4.866939 6.074686 6.029873 7.056236 7.139111 7.020197 7.999542 3.150243 4.529677 4.999536 4.850943 4.561076 2.530448 3.070152 0.000000 4.470655 8.101330 3.381081 5.112137 6.976709 7.572432 8.852625 4.636370 2.798893 4.242095 5.717666 5.014124 2.169902 1.091318 4.979027 5.992881 5.899095 6.792770 7.826661 6.735510 8.643236 2.570466 4.630559 4.621497 5.939896 5.645692 3.075554 2.512800 1.761637 0.000000 5.614444 9.682124 3.980724 5.626611 7.557092 8.337138 9.511443 5.332862 3.476353 4.716446 6.176940 6.116259 2.160821 1.090102 6.273934 7.139158 7.363901 8.127215 8.350862 8.211110 9.430327 3.748275 4.712912 5.300728 6.091117 6.129877 2.500946 2.478922 1.758382 1.759755 0.000000 4.872290 4.818527 3.858823 2.344366 3.319265 3.811026 3.625416 2.704885 3.889945 3.092837 3.587450 2.141673 5.352854 6.366487 3.362212 1.080572 3.841665 2.120902 3.184981 3.352344 3.919306 3.853913 3.948275 2.847627 4.219257 4.389321 5.687428 5.649324 6.443313 6.381719 7.357588 0.000000 2.769670 2.837176 5.031584 5.792292 5.336297 4.721301 6.359819 4.716199 5.579808 6.225457 5.252109 3.404941 6.773616 6.678272 2.145774 3.842182 1.080948 3.388818 6.254922 2.147317 5.432455 4.956818 7.285846 6.254951 6.310390 4.938557 7.475604 7.370872 6.344716 6.204092 7.721047 4.922605 0.000000 5.576712 2.858944 5.687290 4.702450 4.927670 4.761443 4.699470 4.664911 5.706285 5.243481 5.455349 3.404153 7.186461 7.936552 3.848082 2.142333 3.391141 1.080795 4.874650 2.150110 4.594655 5.256439 6.197071 4.748502 6.312537 5.969549 7.743228 7.412036 8.007232 7.658090 8.978149 2.438806 4.287363 0.000000 6.024195 7.475066 4.548793 2.879468 2.126103 3.210726 2.133311 3.358231 5.148649 4.206930 2.830088 4.008714 6.248745 7.352630 5.180608 3.915672 6.068703 5.012803 1.078107 5.982526 3.122131 5.762216 4.422434 4.667414 2.737058 3.809307 5.982144 6.797225 7.151626 7.825595 8.188628 3.334968 7.025917 5.336762 0.000000 5.757794 5.622854 6.369598 5.629421 3.098143 2.083345 2.136496 5.128008 7.315944 6.959696 4.426568 4.612456 8.681480 9.301147 4.857804 4.412184 4.954744 4.505520 3.106973 4.776522 1.078650 7.447352 7.663826 7.213015 5.142502 4.601669 8.765253 9.388435 8.843758 9.441290 10.321649 4.644430 5.537936 4.805229 4.134446 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3242467 0.2256006 0.1715574 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382922 0.000000 3.055913 6.811409 0.000000 4.593090 6.697207 2.247164 0.000000 4.283008 6.537281 3.675620 2.953226 0.000000 4.181470 5.910402 4.518213 4.060942 1.363540 0.000000 6.163735 6.838859 5.630416 4.230878 2.193025 2.261309 0.000000 3.205106 6.098458 1.408769 1.422941 2.472963 3.346318 4.278678 0.000000 4.071087 6.992944 1.450515 2.363261 4.715162 5.613465 6.398109 2.277418 0.000000 5.044398 7.142833 2.331733 1.446960 4.360529 5.418701 5.644829 2.315036 1.538727 0.000000 3.481840 6.816823 2.381742 2.396470 1.453826 2.460786 3.602856 1.536347 3.597190 3.574114 0.000000 2.777375 4.560431 2.455615 2.432738 2.923521 3.222254 4.350280 1.539514 3.006611 3.142154 2.556186 0.000000 4.975561 8.351096 2.426976 3.608319 5.919340 6.888918 7.693573 3.592128 1.515229 2.580635 4.651788 4.467040 0.000000 4.696249 8.561677 2.999007 4.781680 6.660435 7.453502 8.613349 4.361970 2.538768 3.938350 5.297065 5.026420 1.528987 0.000000 1.765397 4.011406 3.048537 3.751590 3.701775 3.579601 5.202392 2.593976 3.740763 4.302741 3.284938 1.400248 5.033676 5.186314 0.000000 4.045895 4.014592 3.601080 2.736291 3.392263 3.600377 4.103035 2.531704 3.764041 3.422303 3.502176 1.397925 5.277938 6.030800 2.388024 0.000000 2.682055 2.719671 4.386174 4.862615 4.673409 4.243375 5.772765 3.874967 4.877015 5.361047 4.544067 2.442136 6.175305 6.254454 1.392278 2.776760 0.000000 4.543679 2.728858 4.793451 4.118685 4.424627 4.256286 4.784836 3.832858 4.898105 4.675630 4.703375 2.442025 6.381851 6.983872 2.780898 1.390354 2.422991 0.000000 5.527979 7.036900 4.512082 3.109206 1.344657 2.211182 1.326454 3.229524 5.289608 4.542974 2.517406 3.691509 6.498735 7.460757 4.705778 3.709756 5.553202 4.721493 0.000000 3.983453 1.761866 5.087491 4.986231 4.958349 4.528895 5.571787 4.336705 5.345671 5.493436 5.109903 2.798586 6.752047 7.060293 2.391130 2.387212 1.388753 1.388078 5.540012 0.000000 5.401921 6.121296 5.557990 4.631424 2.095103 1.320371 1.363036 4.254549 6.497025 6.037812 3.490596 4.041472 7.831804 8.540551 4.549484 3.983199 4.988443 4.464463 2.100358 4.934709 0.000000 3.851393 6.237331 2.071065 2.954883 5.148770 5.845748 6.743688 2.701278 1.095796 2.176432 4.155088 2.837457 2.157377 2.751274 3.343392 3.484184 4.267301 4.384568 5.772769 4.697094 6.716690 0.000000 5.901611 8.217444 2.957146 2.059441 4.874686 6.069411 6.089128 3.087492 2.199419 1.091299 4.065500 4.145153 2.652297 4.156264 5.312984 4.422987 6.424197 5.700732 4.908983 6.567049 6.640167 3.031517 0.000000 5.536319 6.768558 3.183529 2.089342 4.938702 5.875715 5.933068 2.999652 2.195332 1.091682 4.365008 3.363055 3.231450 4.528663 4.523000 3.245636 5.354080 4.316137 4.989020 5.246923 6.355864 2.352395 1.787824 0.000000 4.321572 7.859287 2.631980 2.543567 2.084272 3.278786 4.003517 2.141109 3.742693 3.599145 1.088949 3.474725 4.535506 5.290191 4.286879 4.345039 5.587439 5.630441 2.765425 6.134918 4.154936 4.528715 3.793646 4.530318 0.000000 2.823141 6.829514 2.615095 3.336233 2.068242 2.558499 4.238886 2.168356 4.016993 4.348726 1.086624 2.871059 4.953698 5.291134 3.119557 4.030299 4.370020 5.067447 3.342199 5.185674 3.802688 4.468093 4.887315 5.149767 1.776046 0.000000 5.430401 9.094237 2.644001 3.634557 5.809597 6.902515 7.588427 3.742491 2.131669 2.789409 4.515731 4.908659 1.095256 2.173628 5.586376 5.750969 6.834335 6.973417 6.318847 7.425806 7.826616 3.049436 2.499997 3.643265 4.147522 4.868604 0.000000 5.865432 8.695494 3.351447 4.083457 6.688617 7.683296 8.296437 4.338984 2.116894 2.784256 5.521342 5.085849 1.095293 2.165410 5.728730 5.675869 6.753255 6.711593 7.126476 7.174253 8.532668 2.502157 2.713139 3.134441 5.399648 5.925878 1.761187 0.000000 4.021243 8.455133 2.713320 4.798161 6.209279 6.922681 8.280782 4.110972 2.820878 4.263262 4.797596 4.818014 2.177324 1.093211 4.823644 5.995409 5.962890 6.960704 7.144908 6.924559 8.092735 3.111756 4.546441 4.992226 4.813038 4.604390 2.530589 3.079882 0.000000 4.581946 8.003848 3.395789 5.131036 7.025005 7.687076 8.917871 4.645961 2.795779 4.244629 5.743114 4.980020 2.174877 1.094484 4.970945 5.902473 5.851577 6.676384 7.853395 6.633296 8.761471 2.558636 4.655560 4.615817 5.917877 5.701977 3.084531 2.522983 1.769045 0.000000 5.686690 9.617463 3.984073 5.674809 7.600135 8.443870 9.561233 5.357576 3.483890 4.746054 6.206809 6.104455 2.172704 1.093124 6.270743 7.089981 7.329483 8.054744 8.366571 8.140486 9.534799 3.755392 4.767526 5.330248 6.073222 6.192947 2.519796 2.503894 1.767736 1.769467 0.000000 4.911290 4.865789 3.836862 2.319070 3.409572 3.889428 3.812200 2.690161 3.825706 3.047229 3.627783 2.137299 5.299518 6.287997 3.367991 1.081263 3.858004 2.137186 3.353887 3.366712 4.058294 3.740721 3.913909 2.771692 4.270452 4.392054 5.655951 5.589597 6.350027 6.270214 7.292060 0.000000 2.786995 2.863107 5.082407 5.838858 5.476403 4.908675 6.623687 4.745080 5.630065 6.288107 5.295460 3.418594 6.804620 6.659831 2.152625 3.858160 1.081416 3.404065 6.450997 2.154868 5.702789 4.975186 7.340802 6.317360 6.336115 4.932684 7.494783 7.416163 6.289475 6.179417 7.696162 4.939394 0.000000 5.625292 2.877957 5.698491 4.716376 5.097930 4.929909 5.037886 4.684914 5.662835 5.228585 5.537988 3.419249 7.135090 7.841668 3.862823 2.153404 3.404268 1.081945 5.144540 2.154075 4.873123 5.153065 6.190973 4.701107 6.404501 6.002069 7.719255 7.348868 7.902283 7.518086 8.890070 2.468826 4.299776 0.000000 6.101138 7.743872 4.527946 2.835677 2.130626 3.237376 2.152848 3.370676 5.120602 4.161448 2.841216 4.121278 6.208580 7.324183 5.299048 4.101852 6.240784 5.243132 1.077735 6.196326 3.157187 5.736046 4.313671 4.635562 2.733693 3.822548 5.917187 6.748515 7.110579 7.801908 8.155553 3.514851 7.189663 5.601440 0.000000 5.942553 6.034076 6.483888 5.629297 3.135517 2.099100 2.154222 5.197295 7.422400 7.005929 4.478185 4.772093 8.789269 9.432561 5.078601 4.607512 5.262873 4.796955 3.141833 5.117387 1.078776 7.548041 7.657161 7.250554 5.188466 4.653696 8.836639 9.487303 8.960611 9.586408 10.448403 4.776356 5.860116 5.102818 4.170073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3007587 0.2258596 0.1672192 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= 585 585 585 585 585 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 2038.0515495273 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 -0.0441355275 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 2039.4728438056 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 -0.0445736945 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 2041.8612981800 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 -0.0446372329 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 2040.1313206382 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 -0.0445379108 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 2039.9784029533 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 -0.0444889646 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 2040.4588766477 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 -0.0445238582 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 2040.5105007133 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 -0.0445299704 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 2040.4641861020 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 -0.0445262649 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 2040.4087945031 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 -0.0445209922 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 2040.3679944905 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 -0.0445161449 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 2040.3228910472 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 -0.0445089193 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 2040.2645836031 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 -0.0444973706 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 2040.2503418687 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 -0.0444948992 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 2040.2684304484 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 -0.0444966318 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= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.92D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44501914409 -1777.64384241094 -0.198823266853 -1777.90686645957 -0.263024048625 -1777.92044837800 -0.013581918439 -1777.93177255927 -0.011324181263 -1777.93221144392 -0.000438884652 -1777.93225430740 -0.000042863486 -1777.93225745316 -0.000003145751 -1777.93225769187 -0.000000238716 -1777.93225771613 -0.000000024256 -1777.93225771828 -0.000000002156 -1777.93225771845 -0.000000000170 -1777.93225771851 -0.000000000059 -1777.93225771862 -0.000000000104 -1777.93225772 14 1.772920139081e+03 -8.318626948675e+03 2.701487819840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. 2.25459433e+00 -5.54990411e-01 -1.30221817e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 -0.005503600 0.001620342 -0.014782670 0.013973367 -0.005693123 -0.000791935 -0.008219975 0.002888154 -0.013536361 0.000495029 0.009872921 0.012808155 -0.012786228 -0.000761899 0.001599183 0.007763128 -0.002283482 -0.017015640 0.008567501 0.005700728 0.010994801 0.010173163 0.006424641 -0.003876510 -0.005039569 -0.010881004 0.005282388 -0.007014302 -0.009621358 0.006673608 -0.007420504 0.001695864 -0.005139347 0.000848091 -0.001320059 0.000961546 -0.002653659 -0.000698732 0.001132745 -0.000728938 -0.001342591 -0.003084026 0.003197772 -0.001434443 0.005096526 -0.000755899 0.000419285 0.005294082 0.002382421 -0.001834739 -0.004324744 0.001526838 -0.000035346 0.004881676 -0.013038001 0.000081902 0.009818672 -0.006960261 0.002841671 0.000052262 0.017805588 0.005124134 -0.000977514 0.001072427 0.001363906 -0.000787117 -0.000032888 0.001187752 -0.000717613 0.002146405 0.000171812 -0.000094722 -0.000348200 -0.001837678 0.001573742 0.000587531 -0.001789972 -0.000062123 0.000384561 0.001922293 0.000047264 0.000043419 -0.001218083 0.001410763 0.000947584 0.002107800 -0.000844489 0.001736181 -0.001607315 0.000039371 -0.002173850 -0.000589399 -0.000376476 -0.001751908 0.000785993 -0.000264412 0.000140692 -0.000067687 -0.000525451 0.000964384 -0.000345001 0.000517331 -0.000752218 -0.000939017 -0.000857168 0.000423919 0.000091730 -0.000125793 0.017805588 0.005456111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93696734495 -1777.93697036723 -0.000003022284 -1777.93697038647 -0.000000019234 -1777.93697040672 -0.000000020249 -1777.93697040975 -0.000000003039 -1777.93697041007 -0.000000000311 -1777.93697041019 -0.000000000124 -1777.93697041009 0.000000000096 -1777.93697041 8 1.772222506654e+03 -8.266005273219e+03 2.675615293535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT104539.100S Fri Aug 27 17:14:07 2021 2.25169138e+00 -7.80827414e-01 -1.37215887e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9369704 7.695E-9 5.873E-6 5.8167703,-4.3242557,-1.4925147,-0.5285516,-5.7696001,-6.8659725 C01 [X(C14H15Cl2N3O2)] -2.1387801 -1.5014483 0.8566785 -0.000000018 0.000003439 0.000001751 -0.000003847 -0.000000205 0.000002104 0.000005202 0.000012469 -0.000001083 0.000002741 0.000000127 -0.000009122 -0.000005873 0.000004057 0.000020020 0.000012734 -0.000001204 -0.000011122 0.000002669 -0.000008909 0.000014363 -0.000025300 0.000001087 0.000007437 -0.000006935 -0.000004624 0.000003258 0.000004128 -0.000002450 -0.000007480 0.000015735 -0.000005870 -0.000005306 0.000013493 -0.000005270 -0.000001062 0.000004600 -0.000003046 -0.000010481 0.000002034 0.000005056 0.000002974 -0.000001736 0.000000841 -0.000003118 -0.000002650 -0.000000257 0.000001720 -0.000000756 0.000000663 0.000005402 -0.000004298 0.000000489 0.000004048 -0.000007222 0.000001371 0.000004176 0.000012397 -0.000006522 -0.000003284 -0.000005865 0.000003397 -0.000007022 0.000000466 -0.000000323 -0.000002893 -0.000003452 -0.000001804 0.000000420 -0.000004390 -0.000002916 0.000001469 0.000000204 0.000005966 -0.000002827 0.000001542 0.000000407 0.000001104 -0.000002942 0.000002397 -0.000002595 -0.000002409 0.000001156 -0.000002090 0.000001819 0.000003795 -0.000005731 0.000001290 0.000000717 -0.000005632 -0.000001446 0.000002386 -0.000005976 -0.000001804 -0.000002564 0.000002267 0.000000975 0.000000965 -0.000000055 -0.000002125 -0.000001591 0.000003183 -0.000000062 -0.000000940 0.000004962 0.000001104 -0.000002290 0.000006222 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-BELVIS3 PAULAPLA Optimization etaconazole_RS CONF5 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_RS CONF5 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_RS/water/CONF5/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 1.7654 1.7619 1.4088 1.4505 1.4229 1.447 1.3635 1.4538 1.3447 1.3204 1.3265 1.363 1.5363 1.5395 1.5387 1.5152 1.0958 1.0913 1.0917 1.0889 1.0866 1.4002 1.3979 1.529 1.0953 1.0953 1.0932 1.0945 1.0931 1.3923 1.3904 1.0813 1.3888 1.0814 1.3881 1.0819 1.0777 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 36 105.5849 107.5389 121.6877 109.4654 128.1583 102.6221 102.6868 105.0399 107.8617 112.7199 108.0943 110.3465 112.4129 102.4887 109.8181 108.0418 115.3447 110.272 110.4012 104.6156 107.6332 109.9877 112.3822 112.0276 109.9662 111.56 109.2668 108.1319 108.0757 110.3418 109.4437 123.7921 118.9769 117.1718 113.0156 108.4151 107.2746 110.762 110.1088 107.0264 111.18 110.9078 110.8163 107.9254 107.9068 107.9692 122.2268 115.7848 121.9776 122.2836 118.5485 119.1676 118.5882 120.4463 120.9638 118.4524 120.6436 120.904 110.3714 122.7972 126.8268 118.8842 119.5968 121.5183 114.8436 121.7505 123.4043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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-172.1439 68.2224 50.0356 -132.8465 167.1209 -15.7612 -72.1312 104.9867 -14.8312 101.6526 -133.9466 -134.1155 -17.6316 106.7691 100.0015 -143.5147 -19.114 64.8289 -58.3577 -173.6182 179.9819 56.7953 -58.4652 -54.2014 -177.3879 67.3516 -0.4941 178.2615 -177.6601 1.0955 -178.0563 1.714 -0.7485 179.0219 -61.4487 58.6414 178.5458 60.4284 -179.4815 -59.5771 178.6104 -61.2994 58.6049 178.1027 -1.4226 -0.7283 179.7465 0.0453 179.9773 -179.7236 0.2084 -179.7148 -0.0254 -0.1921 179.4973 -179.9551 0.3577 0.1131 -179.5741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00245 0.00341 0.00396 0.00437 0.00808 0.00849 0.01080 0.01192 0.01737 0.01761 0.02059 0.02380 0.02396 0.02484 0.02694 0.02992 0.03407 0.03544 0.03703 0.03722 0.03810 0.04241 0.04473 0.04512 0.04601 0.04818 0.04949 0.05204 0.05770 0.05941 0.06952 0.07208 0.07262 0.07981 0.08416 0.09367 0.10141 0.10588 0.10945 0.11121 0.11208 0.11744 0.11897 0.12001 0.12049 0.12230 0.13270 0.13878 0.14446 0.15256 0.15383 0.15748 0.17444 0.18122 0.19170 0.19865 0.20500 0.21025 0.21732 0.22315 0.22954 0.23148 0.24044 0.24456 0.25225 0.25315 0.26134 0.28322 0.28570 0.28784 0.29905 0.31016 0.31710 0.32649 0.33042 0.33152 0.33276 0.33322 0.33588 0.33805 0.34222 0.34646 0.34845 0.35392 0.36187 0.36352 0.36441 0.36678 0.37188 0.37561 0.37894 0.38685 0.39916 0.42011 0.42758 0.45309 0.46398 0.48941 0.50321 0.52537 0.55032 Angle between quadratic step and forces= 71.94 degrees. 1 2 0.00043830 0.00000016 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33612 3.32944 2.66219 2.74108 2.68897 2.73436 2.57672 2.74733 2.54103 2.49514 2.50664 2.57576 2.90328 2.90926 2.90777 2.86337 2.07075 2.06226 2.06298 2.05782 2.05342 2.64608 2.64170 2.88937 2.06973 2.06980 2.06587 2.06827 2.06571 2.63102 2.62739 2.04329 2.62436 2.04358 2.62309 2.04458 2.03662 2.03859 1.84280 1.87691 2.12385 1.91053 2.23678 1.79109 1.79222 1.83329 1.88254 1.96733 1.88660 1.92591 1.96198 1.78877 1.91669 1.88568 2.01315 1.92461 1.92686 1.82589 1.87855 1.91965 1.96144 1.95525 1.91927 1.94709 1.90707 1.88726 1.88628 1.92583 1.91015 2.16058 2.07654 2.04503 1.97249 1.89220 1.87230 1.93316 1.92176 1.86796 1.94046 1.93571 1.93411 1.88365 1.88333 1.88442 2.13326 2.02083 2.12891 2.13425 2.06906 2.07987 2.06975 2.10218 2.11122 2.06738 2.10563 2.11017 1.92634 2.14322 2.21355 2.07492 2.08736 2.12090 2.00440 2.12495 2.15381 -0.69288 -2.70206 1.40478 0.57925 2.72746 -1.45313 0.51556 2.52192 -1.60934 -0.14653 -2.23609 1.95630 -3.00429 -0.01597 1.67100 -2.52755 -0.44980 -1.28649 0.79814 2.87589 0.01931 -3.13494 2.99493 -0.15933 0.00793 -3.12590 -0.01338 3.14151 0.00312 3.13680 -3.08713 1.09915 -0.98885 1.22233 -0.87457 -2.96257 -0.90758 -3.00448 1.19071 0.87329 -2.31861 2.91681 -0.27508 -1.25893 1.83236 -0.25885 1.77417 -2.33781 -2.34076 -0.30773 1.86347 1.74535 -2.50480 -0.33360 1.13148 -1.01853 -3.03021 3.14128 0.99126 -1.02041 -0.94599 -3.09600 1.17551 -0.00862 3.11125 -3.10075 0.01912 -3.10767 0.02992 -0.01306 3.12452 -1.07248 1.02349 3.11621 1.05467 -3.13254 -1.03982 3.11734 -1.06988 1.02285 3.10848 -0.02483 -0.01271 3.13717 0.00079 3.14120 -3.13677 0.00364 -3.13662 -0.00044 -0.00335 3.13282 -3.14081 0.00624 0.00197 -3.13416 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00004 -0.00004 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00003 -0.00009 0.00001 0.00008 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00008 -0.00001 -0.00011 -0.00002 0.00001 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00005 0.00008 -0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00016 -0.00026 -0.00016 0.00005 0.00008 0.00007 0.00020 0.00027 0.00018 -0.00015 -0.00016 -0.00013 -0.00000 -0.00001 0.00086 0.00099 0.00094 0.00087 0.00101 0.00096 -0.00003 0.00003 -0.00006 -0.00000 0.00005 -0.00003 0.00006 -0.00001 -0.00006 0.00001 0.00016 0.00004 0.00007 0.00011 -0.00000 0.00002 0.00014 0.00003 0.00005 -0.00011 -0.00017 -0.00011 -0.00017 -0.00009 -0.00016 0.00006 0.00006 0.00003 0.00004 0.00004 0.00001 0.00003 0.00002 -0.00000 0.00004 0.00003 0.00006 0.00005 0.00004 0.00006 0.00006 0.00005 0.00008 -0.00005 -0.00005 0.00001 0.00001 0.00007 0.00008 0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00004 -0.00004 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00003 -0.00009 0.00001 0.00008 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00008 -0.00001 -0.00011 -0.00002 0.00001 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00005 0.00008 -0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00016 -0.00026 -0.00016 0.00005 0.00008 0.00007 0.00020 0.00027 0.00018 -0.00015 -0.00016 -0.00013 -0.00000 -0.00001 0.00086 0.00099 0.00094 0.00087 0.00101 0.00096 -0.00003 0.00003 -0.00006 -0.00000 0.00005 -0.00003 0.00006 -0.00001 -0.00006 0.00001 0.00016 0.00004 0.00007 0.00011 -0.00000 0.00002 0.00014 0.00003 0.00005 -0.00011 -0.00017 -0.00011 -0.00017 -0.00009 -0.00016 0.00006 0.00006 0.00003 0.00004 0.00004 0.00001 0.00003 0.00002 -0.00000 0.00004 0.00003 0.00006 0.00005 0.00004 0.00006 0.00006 0.00005 0.00008 -0.00005 -0.00005 0.00001 0.00001 0.00007 0.00008 0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 3.33611 3.32942 2.66215 2.74112 2.68893 2.73438 2.57676 2.74735 2.54104 2.49513 2.50664 2.57578 2.90327 2.90934 2.90777 2.86335 2.07076 2.06226 2.06299 2.05783 2.05342 2.64608 2.64170 2.88935 2.06974 2.06981 2.06588 2.06828 2.06571 2.63103 2.62739 2.04329 2.62437 2.04358 2.62311 2.04458 2.03662 2.03859 1.84276 1.87687 2.12376 1.91054 2.23686 1.79108 1.79223 1.83328 1.88258 1.96736 1.88668 1.92590 1.96186 1.78875 1.91670 1.88566 2.01318 1.92461 1.92686 1.82588 1.87855 1.91967 1.96145 1.95527 1.91924 1.94710 1.90711 1.88721 1.88635 1.92578 1.91011 2.16058 2.07653 2.04504 1.97249 1.89221 1.87229 1.93316 1.92178 1.86794 1.94046 1.93572 1.93411 1.88364 1.88332 1.88441 2.13325 2.02084 2.12890 2.13425 2.06907 2.07986 2.06977 2.10217 2.11122 2.06739 2.10561 2.11018 1.92634 2.14324 2.21353 2.07493 2.08737 2.12087 2.00441 2.12495 2.15380 -0.69304 -2.70231 1.40462 0.57930 2.72754 -1.45307 0.51576 2.52219 -1.60916 -0.14668 -2.23624 1.95618 -3.00430 -0.01598 1.67186 -2.52656 -0.44886 -1.28562 0.79915 2.87685 0.01928 -3.13492 2.99487 -0.15933 0.00797 -3.12593 -0.01333 3.14150 0.00305 3.13681 -3.08698 1.09919 -0.98878 1.22244 -0.87457 -2.96255 -0.90743 -3.00445 1.19076 0.87318 -2.31878 2.91670 -0.27526 -1.25902 1.83220 -0.25879 1.77423 -2.33778 -2.34071 -0.30769 1.86348 1.74538 -2.50478 -0.33360 1.13152 -1.01850 -3.03015 3.14132 0.99130 -1.02035 -0.94593 -3.09595 1.17559 -0.00868 3.11120 -3.10074 0.01913 -3.10760 0.02999 -0.01305 3.12454 -1.07245 1.02351 3.11624 1.05472 -3.13250 -1.03977 3.11736 -1.06986 1.02287 3.10845 -0.02484 -0.01273 3.13716 0.00077 3.14118 -3.13680 0.00361 -3.13661 -0.00043 -0.00336 3.13282 -3.14079 0.00625 0.00199 -3.13415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002588 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.466877e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2040.2684304484 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 -0.0444966318 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382922 0.000000 3.055913 6.811409 0.000000 4.593090 6.697207 2.247164 0.000000 4.283008 6.537281 3.675620 2.953226 0.000000 4.181470 5.910402 4.518213 4.060942 1.363540 0.000000 6.163735 6.838859 5.630416 4.230878 2.193025 2.261309 0.000000 3.205106 6.098458 1.408769 1.422941 2.472963 3.346318 4.278678 0.000000 4.071087 6.992944 1.450515 2.363261 4.715162 5.613465 6.398109 2.277418 0.000000 5.044398 7.142833 2.331733 1.446960 4.360529 5.418701 5.644829 2.315036 1.538727 0.000000 3.481840 6.816823 2.381742 2.396470 1.453826 2.460786 3.602856 1.536347 3.597190 3.574114 0.000000 2.777375 4.560431 2.455615 2.432738 2.923521 3.222254 4.350280 1.539514 3.006611 3.142154 2.556186 0.000000 4.975561 8.351096 2.426976 3.608319 5.919340 6.888918 7.693573 3.592128 1.515229 2.580635 4.651788 4.467040 0.000000 4.696249 8.561677 2.999007 4.781680 6.660435 7.453502 8.613349 4.361970 2.538768 3.938350 5.297065 5.026420 1.528987 0.000000 1.765397 4.011406 3.048537 3.751590 3.701775 3.579601 5.202392 2.593976 3.740763 4.302741 3.284938 1.400248 5.033676 5.186314 0.000000 4.045895 4.014592 3.601080 2.736291 3.392263 3.600377 4.103035 2.531704 3.764041 3.422303 3.502176 1.397925 5.277938 6.030800 2.388024 0.000000 2.682055 2.719671 4.386174 4.862615 4.673409 4.243375 5.772765 3.874967 4.877015 5.361047 4.544067 2.442136 6.175305 6.254454 1.392278 2.776760 0.000000 4.543679 2.728858 4.793451 4.118685 4.424627 4.256286 4.784836 3.832858 4.898105 4.675630 4.703375 2.442025 6.381851 6.983872 2.780898 1.390354 2.422991 0.000000 5.527979 7.036900 4.512082 3.109206 1.344657 2.211182 1.326454 3.229524 5.289608 4.542974 2.517406 3.691509 6.498735 7.460757 4.705778 3.709756 5.553202 4.721493 0.000000 3.983453 1.761866 5.087491 4.986231 4.958349 4.528895 5.571787 4.336705 5.345671 5.493436 5.109903 2.798586 6.752047 7.060293 2.391130 2.387212 1.388753 1.388078 5.540012 0.000000 5.401921 6.121296 5.557990 4.631424 2.095103 1.320371 1.363036 4.254549 6.497025 6.037812 3.490596 4.041472 7.831804 8.540551 4.549484 3.983199 4.988443 4.464463 2.100358 4.934709 0.000000 3.851393 6.237331 2.071065 2.954883 5.148770 5.845748 6.743688 2.701278 1.095796 2.176432 4.155088 2.837457 2.157377 2.751274 3.343392 3.484184 4.267301 4.384568 5.772769 4.697094 6.716690 0.000000 5.901611 8.217444 2.957146 2.059441 4.874686 6.069411 6.089128 3.087492 2.199419 1.091299 4.065500 4.145153 2.652297 4.156264 5.312984 4.422987 6.424197 5.700732 4.908983 6.567049 6.640167 3.031517 0.000000 5.536319 6.768558 3.183529 2.089342 4.938702 5.875715 5.933068 2.999652 2.195332 1.091682 4.365008 3.363055 3.231450 4.528663 4.523000 3.245636 5.354080 4.316137 4.989020 5.246923 6.355864 2.352395 1.787824 0.000000 4.321572 7.859287 2.631980 2.543567 2.084272 3.278786 4.003517 2.141109 3.742693 3.599145 1.088949 3.474725 4.535506 5.290191 4.286879 4.345039 5.587439 5.630441 2.765425 6.134918 4.154936 4.528715 3.793646 4.530318 0.000000 2.823141 6.829514 2.615095 3.336233 2.068242 2.558499 4.238886 2.168356 4.016993 4.348726 1.086624 2.871059 4.953698 5.291134 3.119557 4.030299 4.370020 5.067447 3.342199 5.185674 3.802688 4.468093 4.887315 5.149767 1.776046 0.000000 5.430401 9.094237 2.644001 3.634557 5.809597 6.902515 7.588427 3.742491 2.131669 2.789409 4.515731 4.908659 1.095256 2.173628 5.586376 5.750969 6.834335 6.973417 6.318847 7.425806 7.826616 3.049436 2.499997 3.643265 4.147522 4.868604 0.000000 5.865432 8.695494 3.351447 4.083457 6.688617 7.683296 8.296437 4.338984 2.116894 2.784256 5.521342 5.085849 1.095293 2.165410 5.728730 5.675869 6.753255 6.711593 7.126476 7.174253 8.532668 2.502157 2.713139 3.134441 5.399648 5.925878 1.761187 0.000000 4.021243 8.455133 2.713320 4.798161 6.209279 6.922681 8.280782 4.110972 2.820878 4.263262 4.797596 4.818014 2.177324 1.093211 4.823644 5.995409 5.962890 6.960704 7.144908 6.924559 8.092735 3.111756 4.546441 4.992226 4.813038 4.604390 2.530589 3.079882 0.000000 4.581946 8.003848 3.395789 5.131036 7.025005 7.687076 8.917871 4.645961 2.795779 4.244629 5.743114 4.980020 2.174877 1.094484 4.970945 5.902473 5.851577 6.676384 7.853395 6.633296 8.761471 2.558636 4.655560 4.615817 5.917877 5.701977 3.084531 2.522983 1.769045 0.000000 5.686690 9.617463 3.984073 5.674809 7.600135 8.443870 9.561233 5.357576 3.483890 4.746054 6.206809 6.104455 2.172704 1.093124 6.270743 7.089981 7.329483 8.054744 8.366571 8.140486 9.534799 3.755392 4.767526 5.330248 6.073222 6.192947 2.519796 2.503894 1.767736 1.769467 0.000000 4.911290 4.865789 3.836862 2.319070 3.409572 3.889428 3.812200 2.690161 3.825706 3.047229 3.627783 2.137299 5.299518 6.287997 3.367991 1.081263 3.858004 2.137186 3.353887 3.366712 4.058294 3.740721 3.913909 2.771692 4.270452 4.392054 5.655951 5.589597 6.350027 6.270214 7.292060 0.000000 2.786995 2.863107 5.082407 5.838858 5.476403 4.908675 6.623687 4.745080 5.630065 6.288107 5.295460 3.418594 6.804620 6.659831 2.152625 3.858160 1.081416 3.404065 6.450997 2.154868 5.702789 4.975186 7.340802 6.317360 6.336115 4.932684 7.494783 7.416163 6.289475 6.179417 7.696162 4.939394 0.000000 5.625292 2.877957 5.698491 4.716376 5.097930 4.929909 5.037886 4.684914 5.662835 5.228585 5.537988 3.419249 7.135090 7.841668 3.862823 2.153404 3.404268 1.081945 5.144540 2.154075 4.873123 5.153065 6.190973 4.701107 6.404501 6.002069 7.719255 7.348868 7.902283 7.518086 8.890070 2.468826 4.299776 0.000000 6.101138 7.743872 4.527946 2.835677 2.130626 3.237376 2.152848 3.370676 5.120602 4.161448 2.841216 4.121278 6.208580 7.324183 5.299048 4.101852 6.240784 5.243132 1.077735 6.196326 3.157187 5.736046 4.313671 4.635562 2.733693 3.822548 5.917187 6.748515 7.110579 7.801908 8.155553 3.514851 7.189663 5.601440 0.000000 5.942553 6.034076 6.483888 5.629297 3.135517 2.099100 2.154222 5.197295 7.422400 7.005929 4.478185 4.772093 8.789269 9.432561 5.078601 4.607512 5.262873 4.796955 3.141833 5.117387 1.078776 7.548041 7.657161 7.250554 5.188466 4.653696 8.836639 9.487303 8.960611 9.586408 10.448403 4.776356 5.860116 5.102818 4.170073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3007587 0.2258596 0.1672192 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= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.92D-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= 585 584 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93697041011 -1777.93697041 1 1.772222506476e+03 -8.266005280398e+03 2.675615300891e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= 2.14D+02 5.52D+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= 3.43D+01 1.04D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.59D-01 4.24D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.55D-03 3.45D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.22D-06 2.11D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.29D-08 9.55D-06. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.90D-11 2.96D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.45D-14 9.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 693 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.501 22.648 267.175 17.993 -32.274 290.224 342.733 27.042 279.035 23.879 -40.629 318.588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80977.100S Fri Aug 27 18:10:29 2021 2.25169281e+00 -7.80826927e-01 -1.37215881e+00 3.30500827e+02 2.26478880e+01 2.67174705e+02 1.79930480e+01 -3.22740560e+01 2.90224037e+02 -8.6423 -5.8028 -0.0003 0.0010 0.0016 5.6664 24.0431 29.0970 36.6435 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 23.8409 29.0749 36.5469 47.7356 58.9743 70.8388 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0.000001820 0.000003796 -0.000005730 0.000001291 0.000000716 -0.000005631 -0.000001446 0.000002387 -0.000005974 -0.000001795 -0.000002569 0.000002265 0.000000985 0.000000960 -0.000000059 -0.000002111 -0.000001596 0.000003200 -0.000000034 -0.000000939 0.000004940 0.000001106 -0.000002289 0.000006222 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 27-Aug-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_RS/water/CONF5/op #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_RS CONF5 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 2040.2684304484 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 -0.0444966318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382922 0.000000 3.055913 6.811409 0.000000 4.593090 6.697207 2.247164 0.000000 4.283008 6.537281 3.675620 2.953226 0.000000 4.181470 5.910402 4.518213 4.060942 1.363540 0.000000 6.163735 6.838859 5.630416 4.230878 2.193025 2.261309 0.000000 3.205106 6.098458 1.408769 1.422941 2.472963 3.346318 4.278678 0.000000 4.071087 6.992944 1.450515 2.363261 4.715162 5.613465 6.398109 2.277418 0.000000 5.044398 7.142833 2.331733 1.446960 4.360529 5.418701 5.644829 2.315036 1.538727 0.000000 3.481840 6.816823 2.381742 2.396470 1.453826 2.460786 3.602856 1.536347 3.597190 3.574114 0.000000 2.777375 4.560431 2.455615 2.432738 2.923521 3.222254 4.350280 1.539514 3.006611 3.142154 2.556186 0.000000 4.975561 8.351096 2.426976 3.608319 5.919340 6.888918 7.693573 3.592128 1.515229 2.580635 4.651788 4.467040 0.000000 4.696249 8.561677 2.999007 4.781680 6.660435 7.453502 8.613349 4.361970 2.538768 3.938350 5.297065 5.026420 1.528987 0.000000 1.765397 4.011406 3.048537 3.751590 3.701775 3.579601 5.202392 2.593976 3.740763 4.302741 3.284938 1.400248 5.033676 5.186314 0.000000 4.045895 4.014592 3.601080 2.736291 3.392263 3.600377 4.103035 2.531704 3.764041 3.422303 3.502176 1.397925 5.277938 6.030800 2.388024 0.000000 2.682055 2.719671 4.386174 4.862615 4.673409 4.243375 5.772765 3.874967 4.877015 5.361047 4.544067 2.442136 6.175305 6.254454 1.392278 2.776760 0.000000 4.543679 2.728858 4.793451 4.118685 4.424627 4.256286 4.784836 3.832858 4.898105 4.675630 4.703375 2.442025 6.381851 6.983872 2.780898 1.390354 2.422991 0.000000 5.527979 7.036900 4.512082 3.109206 1.344657 2.211182 1.326454 3.229524 5.289608 4.542974 2.517406 3.691509 6.498735 7.460757 4.705778 3.709756 5.553202 4.721493 0.000000 3.983453 1.761866 5.087491 4.986231 4.958349 4.528895 5.571787 4.336705 5.345671 5.493436 5.109903 2.798586 6.752047 7.060293 2.391130 2.387212 1.388753 1.388078 5.540012 0.000000 5.401921 6.121296 5.557990 4.631424 2.095103 1.320371 1.363036 4.254549 6.497025 6.037812 3.490596 4.041472 7.831804 8.540551 4.549484 3.983199 4.988443 4.464463 2.100358 4.934709 0.000000 3.851393 6.237331 2.071065 2.954883 5.148770 5.845748 6.743688 2.701278 1.095796 2.176432 4.155088 2.837457 2.157377 2.751274 3.343392 3.484184 4.267301 4.384568 5.772769 4.697094 6.716690 0.000000 5.901611 8.217444 2.957146 2.059441 4.874686 6.069411 6.089128 3.087492 2.199419 1.091299 4.065500 4.145153 2.652297 4.156264 5.312984 4.422987 6.424197 5.700732 4.908983 6.567049 6.640167 3.031517 0.000000 5.536319 6.768558 3.183529 2.089342 4.938702 5.875715 5.933068 2.999652 2.195332 1.091682 4.365008 3.363055 3.231450 4.528663 4.523000 3.245636 5.354080 4.316137 4.989020 5.246923 6.355864 2.352395 1.787824 0.000000 4.321572 7.859287 2.631980 2.543567 2.084272 3.278786 4.003517 2.141109 3.742693 3.599145 1.088949 3.474725 4.535506 5.290191 4.286879 4.345039 5.587439 5.630441 2.765425 6.134918 4.154936 4.528715 3.793646 4.530318 0.000000 2.823141 6.829514 2.615095 3.336233 2.068242 2.558499 4.238886 2.168356 4.016993 4.348726 1.086624 2.871059 4.953698 5.291134 3.119557 4.030299 4.370020 5.067447 3.342199 5.185674 3.802688 4.468093 4.887315 5.149767 1.776046 0.000000 5.430401 9.094237 2.644001 3.634557 5.809597 6.902515 7.588427 3.742491 2.131669 2.789409 4.515731 4.908659 1.095256 2.173628 5.586376 5.750969 6.834335 6.973417 6.318847 7.425806 7.826616 3.049436 2.499997 3.643265 4.147522 4.868604 0.000000 5.865432 8.695494 3.351447 4.083457 6.688617 7.683296 8.296437 4.338984 2.116894 2.784256 5.521342 5.085849 1.095293 2.165410 5.728730 5.675869 6.753255 6.711593 7.126476 7.174253 8.532668 2.502157 2.713139 3.134441 5.399648 5.925878 1.761187 0.000000 4.021243 8.455133 2.713320 4.798161 6.209279 6.922681 8.280782 4.110972 2.820878 4.263262 4.797596 4.818014 2.177324 1.093211 4.823644 5.995409 5.962890 6.960704 7.144908 6.924559 8.092735 3.111756 4.546441 4.992226 4.813038 4.604390 2.530589 3.079882 0.000000 4.581946 8.003848 3.395789 5.131036 7.025005 7.687076 8.917871 4.645961 2.795779 4.244629 5.743114 4.980020 2.174877 1.094484 4.970945 5.902473 5.851577 6.676384 7.853395 6.633296 8.761471 2.558636 4.655560 4.615817 5.917877 5.701977 3.084531 2.522983 1.769045 0.000000 5.686690 9.617463 3.984073 5.674809 7.600135 8.443870 9.561233 5.357576 3.483890 4.746054 6.206809 6.104455 2.172704 1.093124 6.270743 7.089981 7.329483 8.054744 8.366571 8.140486 9.534799 3.755392 4.767526 5.330248 6.073222 6.192947 2.519796 2.503894 1.767736 1.769467 0.000000 4.911290 4.865789 3.836862 2.319070 3.409572 3.889428 3.812200 2.690161 3.825706 3.047229 3.627783 2.137299 5.299518 6.287997 3.367991 1.081263 3.858004 2.137186 3.353887 3.366712 4.058294 3.740721 3.913909 2.771692 4.270452 4.392054 5.655951 5.589597 6.350027 6.270214 7.292060 0.000000 2.786995 2.863107 5.082407 5.838858 5.476403 4.908675 6.623687 4.745080 5.630065 6.288107 5.295460 3.418594 6.804620 6.659831 2.152625 3.858160 1.081416 3.404065 6.450997 2.154868 5.702789 4.975186 7.340802 6.317360 6.336115 4.932684 7.494783 7.416163 6.289475 6.179417 7.696162 4.939394 0.000000 5.625292 2.877957 5.698491 4.716376 5.097930 4.929909 5.037886 4.684914 5.662835 5.228585 5.537988 3.419249 7.135090 7.841668 3.862823 2.153404 3.404268 1.081945 5.144540 2.154075 4.873123 5.153065 6.190973 4.701107 6.404501 6.002069 7.719255 7.348868 7.902283 7.518086 8.890070 2.468826 4.299776 0.000000 6.101138 7.743872 4.527946 2.835677 2.130626 3.237376 2.152848 3.370676 5.120602 4.161448 2.841216 4.121278 6.208580 7.324183 5.299048 4.101852 6.240784 5.243132 1.077735 6.196326 3.157187 5.736046 4.313671 4.635562 2.733693 3.822548 5.917187 6.748515 7.110579 7.801908 8.155553 3.514851 7.189663 5.601440 0.000000 5.942553 6.034076 6.483888 5.629297 3.135517 2.099100 2.154222 5.197295 7.422400 7.005929 4.478185 4.772093 8.789269 9.432561 5.078601 4.607512 5.262873 4.796955 3.141833 5.117387 1.078776 7.548041 7.657161 7.250554 5.188466 4.653696 8.836639 9.487303 8.960611 9.586408 10.448403 4.776356 5.860116 5.102818 4.170073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3007587 0.2258596 0.1672192 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= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.92D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93697041023 -1777.93697041026 -0.000000000027 -1777.93697041 2 1.772222506461e+03 -8.266005282800e+03 2.675615303309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT1299.800S Fri Aug 27 18:11:27 2021 GINC-BELVIS3 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RSCONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9369704 RMSD=7.955e-09 Dipole=-2.1387807,-1.5014482,0.8566785 Quadrupole=5.8167694,-4.3242541,-1.4925153,-0.5285522,-5.7696013,-6.8659713 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.1971046363 -0.367585754 -2.663041459 0 4.2061513608 -2.1818121747 -0.1539050418 0 -2.3211971345 -0.2608849506 -0.4686279797 0 -1.7282255107 0.3774613262 1.6027586463 0 -0.2035937766 2.6105161936 0.4151111369 0 1.0039185155 2.7857812695 -0.193524978 0 1.0768559801 3.5265769524 1.9417551022 0 -1.303418987 0.4021301838 0.2449326598 0 -2.7206072088 -1.3763610385 0.3681388673 0 -2.5301541116 -0.81274228 1.7872023835 0 -1.2783500602 1.8660103689 -0.2206729147 0 0.0674686009 -0.2833517355 0.1004194682 0 -4.1342599032 -1.7978724171 0.0219708835 0 -4.2629311207 -2.3487042752 -1.3985323281 0 0.6295715247 -0.6491429445 -1.1287798653 0 0.8355288174 -0.5098764035 1.246266594 0 1.8890635494 -1.2357624003 -1.2181909742 0 2.0991973122 -1.0870960331 1.1910887064 0 -0.1320628049 3.044393355 1.685834403 0 2.6082871556 -1.4469521943 -0.0491093325 0 1.7295544457 3.3410676764 0.7596222681 0 -2.021643774 -2.2013430516 0.1903108922 0 -3.473574413 -0.5082740455 2.2434816398 0 -2.009838867 -1.5157259737 2.4405448787 0 -2.2331774194 2.3199386244 0.0402167979 0 -1.1351854332 1.9177832053 -1.2965792873 0 -4.796911557 -0.937864162 0.1664124013 0 -4.4340044245 -2.5595141865 0.7497908069 0 -3.9910927305 -1.5937824441 -2.1410336564 0 -3.6084148302 -3.2139902098 -1.5426978103 0 -5.2895296332 -2.6649364272 -1.6010495109 0 0.4295947682 -0.2209764259 2.2058930562 0 2.2977297196 -1.5122587699 -2.1804808333 0 2.6710159324 -1.2499761053 2.0950232584 0 -0.9672326447 3.0004438389 2.3655932784 0 2.7568973371 3.6272895156 0.5971392102 Gaussian 16 27-Aug-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_RS/water/CONF5/op #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_RS CONF5 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 2040.2684304484 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 -0.0444966318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382922 0.000000 3.055913 6.811409 0.000000 4.593090 6.697207 2.247164 0.000000 4.283008 6.537281 3.675620 2.953226 0.000000 4.181470 5.910402 4.518213 4.060942 1.363540 0.000000 6.163735 6.838859 5.630416 4.230878 2.193025 2.261309 0.000000 3.205106 6.098458 1.408769 1.422941 2.472963 3.346318 4.278678 0.000000 4.071087 6.992944 1.450515 2.363261 4.715162 5.613465 6.398109 2.277418 0.000000 5.044398 7.142833 2.331733 1.446960 4.360529 5.418701 5.644829 2.315036 1.538727 0.000000 3.481840 6.816823 2.381742 2.396470 1.453826 2.460786 3.602856 1.536347 3.597190 3.574114 0.000000 2.777375 4.560431 2.455615 2.432738 2.923521 3.222254 4.350280 1.539514 3.006611 3.142154 2.556186 0.000000 4.975561 8.351096 2.426976 3.608319 5.919340 6.888918 7.693573 3.592128 1.515229 2.580635 4.651788 4.467040 0.000000 4.696249 8.561677 2.999007 4.781680 6.660435 7.453502 8.613349 4.361970 2.538768 3.938350 5.297065 5.026420 1.528987 0.000000 1.765397 4.011406 3.048537 3.751590 3.701775 3.579601 5.202392 2.593976 3.740763 4.302741 3.284938 1.400248 5.033676 5.186314 0.000000 4.045895 4.014592 3.601080 2.736291 3.392263 3.600377 4.103035 2.531704 3.764041 3.422303 3.502176 1.397925 5.277938 6.030800 2.388024 0.000000 2.682055 2.719671 4.386174 4.862615 4.673409 4.243375 5.772765 3.874967 4.877015 5.361047 4.544067 2.442136 6.175305 6.254454 1.392278 2.776760 0.000000 4.543679 2.728858 4.793451 4.118685 4.424627 4.256286 4.784836 3.832858 4.898105 4.675630 4.703375 2.442025 6.381851 6.983872 2.780898 1.390354 2.422991 0.000000 5.527979 7.036900 4.512082 3.109206 1.344657 2.211182 1.326454 3.229524 5.289608 4.542974 2.517406 3.691509 6.498735 7.460757 4.705778 3.709756 5.553202 4.721493 0.000000 3.983453 1.761866 5.087491 4.986231 4.958349 4.528895 5.571787 4.336705 5.345671 5.493436 5.109903 2.798586 6.752047 7.060293 2.391130 2.387212 1.388753 1.388078 5.540012 0.000000 5.401921 6.121296 5.557990 4.631424 2.095103 1.320371 1.363036 4.254549 6.497025 6.037812 3.490596 4.041472 7.831804 8.540551 4.549484 3.983199 4.988443 4.464463 2.100358 4.934709 0.000000 3.851393 6.237331 2.071065 2.954883 5.148770 5.845748 6.743688 2.701278 1.095796 2.176432 4.155088 2.837457 2.157377 2.751274 3.343392 3.484184 4.267301 4.384568 5.772769 4.697094 6.716690 0.000000 5.901611 8.217444 2.957146 2.059441 4.874686 6.069411 6.089128 3.087492 2.199419 1.091299 4.065500 4.145153 2.652297 4.156264 5.312984 4.422987 6.424197 5.700732 4.908983 6.567049 6.640167 3.031517 0.000000 5.536319 6.768558 3.183529 2.089342 4.938702 5.875715 5.933068 2.999652 2.195332 1.091682 4.365008 3.363055 3.231450 4.528663 4.523000 3.245636 5.354080 4.316137 4.989020 5.246923 6.355864 2.352395 1.787824 0.000000 4.321572 7.859287 2.631980 2.543567 2.084272 3.278786 4.003517 2.141109 3.742693 3.599145 1.088949 3.474725 4.535506 5.290191 4.286879 4.345039 5.587439 5.630441 2.765425 6.134918 4.154936 4.528715 3.793646 4.530318 0.000000 2.823141 6.829514 2.615095 3.336233 2.068242 2.558499 4.238886 2.168356 4.016993 4.348726 1.086624 2.871059 4.953698 5.291134 3.119557 4.030299 4.370020 5.067447 3.342199 5.185674 3.802688 4.468093 4.887315 5.149767 1.776046 0.000000 5.430401 9.094237 2.644001 3.634557 5.809597 6.902515 7.588427 3.742491 2.131669 2.789409 4.515731 4.908659 1.095256 2.173628 5.586376 5.750969 6.834335 6.973417 6.318847 7.425806 7.826616 3.049436 2.499997 3.643265 4.147522 4.868604 0.000000 5.865432 8.695494 3.351447 4.083457 6.688617 7.683296 8.296437 4.338984 2.116894 2.784256 5.521342 5.085849 1.095293 2.165410 5.728730 5.675869 6.753255 6.711593 7.126476 7.174253 8.532668 2.502157 2.713139 3.134441 5.399648 5.925878 1.761187 0.000000 4.021243 8.455133 2.713320 4.798161 6.209279 6.922681 8.280782 4.110972 2.820878 4.263262 4.797596 4.818014 2.177324 1.093211 4.823644 5.995409 5.962890 6.960704 7.144908 6.924559 8.092735 3.111756 4.546441 4.992226 4.813038 4.604390 2.530589 3.079882 0.000000 4.581946 8.003848 3.395789 5.131036 7.025005 7.687076 8.917871 4.645961 2.795779 4.244629 5.743114 4.980020 2.174877 1.094484 4.970945 5.902473 5.851577 6.676384 7.853395 6.633296 8.761471 2.558636 4.655560 4.615817 5.917877 5.701977 3.084531 2.522983 1.769045 0.000000 5.686690 9.617463 3.984073 5.674809 7.600135 8.443870 9.561233 5.357576 3.483890 4.746054 6.206809 6.104455 2.172704 1.093124 6.270743 7.089981 7.329483 8.054744 8.366571 8.140486 9.534799 3.755392 4.767526 5.330248 6.073222 6.192947 2.519796 2.503894 1.767736 1.769467 0.000000 4.911290 4.865789 3.836862 2.319070 3.409572 3.889428 3.812200 2.690161 3.825706 3.047229 3.627783 2.137299 5.299518 6.287997 3.367991 1.081263 3.858004 2.137186 3.353887 3.366712 4.058294 3.740721 3.913909 2.771692 4.270452 4.392054 5.655951 5.589597 6.350027 6.270214 7.292060 0.000000 2.786995 2.863107 5.082407 5.838858 5.476403 4.908675 6.623687 4.745080 5.630065 6.288107 5.295460 3.418594 6.804620 6.659831 2.152625 3.858160 1.081416 3.404065 6.450997 2.154868 5.702789 4.975186 7.340802 6.317360 6.336115 4.932684 7.494783 7.416163 6.289475 6.179417 7.696162 4.939394 0.000000 5.625292 2.877957 5.698491 4.716376 5.097930 4.929909 5.037886 4.684914 5.662835 5.228585 5.537988 3.419249 7.135090 7.841668 3.862823 2.153404 3.404268 1.081945 5.144540 2.154075 4.873123 5.153065 6.190973 4.701107 6.404501 6.002069 7.719255 7.348868 7.902283 7.518086 8.890070 2.468826 4.299776 0.000000 6.101138 7.743872 4.527946 2.835677 2.130626 3.237376 2.152848 3.370676 5.120602 4.161448 2.841216 4.121278 6.208580 7.324183 5.299048 4.101852 6.240784 5.243132 1.077735 6.196326 3.157187 5.736046 4.313671 4.635562 2.733693 3.822548 5.917187 6.748515 7.110579 7.801908 8.155553 3.514851 7.189663 5.601440 0.000000 5.942553 6.034076 6.483888 5.629297 3.135517 2.099100 2.154222 5.197295 7.422400 7.005929 4.478185 4.772093 8.789269 9.432561 5.078601 4.607512 5.262873 4.796955 3.141833 5.117387 1.078776 7.548041 7.657161 7.250554 5.188466 4.653696 8.836639 9.487303 8.960611 9.586408 10.448403 4.776356 5.860116 5.102818 4.170073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3007587 0.2258596 0.1672192 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= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.92D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93697041024 -1777.93697041028 -0.000000000047 -1777.93697041 2 1.772222506461e+03 -8.266005282800e+03 2.675615303309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 5.0210 246.93 0.0022 0.000 84 86 -0.43256 85 86 -0.11048 85 87 0.53808 -1777.75245221 2 Singlet-A 5.4941 225.67 0.0952 0.000 83 86 -0.19543 84 87 0.26844 85 86 0.60643 3 Singlet-A 5.6735 218.53 0.0091 0.000 81 86 -0.15004 83 86 0.64174 84 87 0.18177 85 86 0.12173 4 Singlet-A 5.7524 215.54 0.0178 0.000 81 87 -0.11489 83 87 0.66204 84 86 -0.10523 85 87 -0.12977 5 Singlet-A 5.7689 214.92 0.0036 0.000 85 88 0.29372 85 89 0.61974 6 Singlet-A 5.8816 210.80 0.0106 0.000 81 86 -0.16712 82 86 0.66550 84 86 -0.10372 7 Singlet-A 5.9941 206.84 0.0814 0.000 81 86 0.46691 82 86 0.15376 82 87 -0.35678 84 86 0.15336 84 87 0.21786 85 87 0.11676 8 Singlet-A 6.0190 205.99 0.0210 0.000 85 88 0.61988 85 89 -0.29560 9 Singlet-A 6.0306 205.59 0.0303 0.000 81 86 0.32764 81 87 -0.21783 82 86 0.14695 82 87 0.50008 84 86 0.13345 84 87 -0.13783 85 87 0.10224 10 Singlet-A 6.0326 205.52 0.0070 0.000 81 86 -0.15108 84 88 0.26623 84 89 0.60697 PT36372.900S Fri Aug 27 18:36:52 2021 GINC-BELVIS3 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9369704 RMSD=7.957e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.1971046363 -0.367585754 -2.663041459 0 4.2061513608 -2.1818121747 -0.1539050418 0 -2.3211971345 -0.2608849506 -0.4686279797 0 -1.7282255107 0.3774613262 1.6027586463 0 -0.2035937766 2.6105161936 0.4151111369 0 1.0039185155 2.7857812695 -0.193524978 0 1.0768559801 3.5265769524 1.9417551022 0 -1.303418987 0.4021301838 0.2449326598 0 -2.7206072088 -1.3763610385 0.3681388673 0 -2.5301541116 -0.81274228 1.7872023835 0 -1.2783500602 1.8660103689 -0.2206729147 0 0.0674686009 -0.2833517355 0.1004194682 0 -4.1342599032 -1.7978724171 0.0219708835 0 -4.2629311207 -2.3487042752 -1.3985323281 0 0.6295715247 -0.6491429445 -1.1287798653 0 0.8355288174 -0.5098764035 1.246266594 0 1.8890635494 -1.2357624003 -1.2181909742 0 2.0991973122 -1.0870960331 1.1910887064 0 -0.1320628049 3.044393355 1.685834403 0 2.6082871556 -1.4469521943 -0.0491093325 0 1.7295544457 3.3410676764 0.7596222681 0 -2.021643774 -2.2013430516 0.1903108922 0 -3.473574413 -0.5082740455 2.2434816398 0 -2.009838867 -1.5157259737 2.4405448787 0 -2.2331774194 2.3199386244 0.0402167979 0 -1.1351854332 1.9177832053 -1.2965792873 0 -4.796911557 -0.937864162 0.1664124013 0 -4.4340044245 -2.5595141865 0.7497908069 0 -3.9910927305 -1.5937824441 -2.1410336564 0 -3.6084148302 -3.2139902098 -1.5426978103 0 -5.2895296332 -2.6649364272 -1.6010495109 0 0.4295947682 -0.2209764259 2.2058930562 0 2.2977297196 -1.5122587699 -2.1804808333 0 2.6710159324 -1.2499761053 2.0950232584 0 -0.9672326447 3.0004438389 2.3655932784 0 2.7568973371 3.6272895156 0.5971392102 Gaussian 16 27-Aug-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_RS/water/CONF5/op #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_RS CONF5 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 2040.2684304484 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 -0.0444966318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382922 0.000000 3.055913 6.811409 0.000000 4.593090 6.697207 2.247164 0.000000 4.283008 6.537281 3.675620 2.953226 0.000000 4.181470 5.910402 4.518213 4.060942 1.363540 0.000000 6.163735 6.838859 5.630416 4.230878 2.193025 2.261309 0.000000 3.205106 6.098458 1.408769 1.422941 2.472963 3.346318 4.278678 0.000000 4.071087 6.992944 1.450515 2.363261 4.715162 5.613465 6.398109 2.277418 0.000000 5.044398 7.142833 2.331733 1.446960 4.360529 5.418701 5.644829 2.315036 1.538727 0.000000 3.481840 6.816823 2.381742 2.396470 1.453826 2.460786 3.602856 1.536347 3.597190 3.574114 0.000000 2.777375 4.560431 2.455615 2.432738 2.923521 3.222254 4.350280 1.539514 3.006611 3.142154 2.556186 0.000000 4.975561 8.351096 2.426976 3.608319 5.919340 6.888918 7.693573 3.592128 1.515229 2.580635 4.651788 4.467040 0.000000 4.696249 8.561677 2.999007 4.781680 6.660435 7.453502 8.613349 4.361970 2.538768 3.938350 5.297065 5.026420 1.528987 0.000000 1.765397 4.011406 3.048537 3.751590 3.701775 3.579601 5.202392 2.593976 3.740763 4.302741 3.284938 1.400248 5.033676 5.186314 0.000000 4.045895 4.014592 3.601080 2.736291 3.392263 3.600377 4.103035 2.531704 3.764041 3.422303 3.502176 1.397925 5.277938 6.030800 2.388024 0.000000 2.682055 2.719671 4.386174 4.862615 4.673409 4.243375 5.772765 3.874967 4.877015 5.361047 4.544067 2.442136 6.175305 6.254454 1.392278 2.776760 0.000000 4.543679 2.728858 4.793451 4.118685 4.424627 4.256286 4.784836 3.832858 4.898105 4.675630 4.703375 2.442025 6.381851 6.983872 2.780898 1.390354 2.422991 0.000000 5.527979 7.036900 4.512082 3.109206 1.344657 2.211182 1.326454 3.229524 5.289608 4.542974 2.517406 3.691509 6.498735 7.460757 4.705778 3.709756 5.553202 4.721493 0.000000 3.983453 1.761866 5.087491 4.986231 4.958349 4.528895 5.571787 4.336705 5.345671 5.493436 5.109903 2.798586 6.752047 7.060293 2.391130 2.387212 1.388753 1.388078 5.540012 0.000000 5.401921 6.121296 5.557990 4.631424 2.095103 1.320371 1.363036 4.254549 6.497025 6.037812 3.490596 4.041472 7.831804 8.540551 4.549484 3.983199 4.988443 4.464463 2.100358 4.934709 0.000000 3.851393 6.237331 2.071065 2.954883 5.148770 5.845748 6.743688 2.701278 1.095796 2.176432 4.155088 2.837457 2.157377 2.751274 3.343392 3.484184 4.267301 4.384568 5.772769 4.697094 6.716690 0.000000 5.901611 8.217444 2.957146 2.059441 4.874686 6.069411 6.089128 3.087492 2.199419 1.091299 4.065500 4.145153 2.652297 4.156264 5.312984 4.422987 6.424197 5.700732 4.908983 6.567049 6.640167 3.031517 0.000000 5.536319 6.768558 3.183529 2.089342 4.938702 5.875715 5.933068 2.999652 2.195332 1.091682 4.365008 3.363055 3.231450 4.528663 4.523000 3.245636 5.354080 4.316137 4.989020 5.246923 6.355864 2.352395 1.787824 0.000000 4.321572 7.859287 2.631980 2.543567 2.084272 3.278786 4.003517 2.141109 3.742693 3.599145 1.088949 3.474725 4.535506 5.290191 4.286879 4.345039 5.587439 5.630441 2.765425 6.134918 4.154936 4.528715 3.793646 4.530318 0.000000 2.823141 6.829514 2.615095 3.336233 2.068242 2.558499 4.238886 2.168356 4.016993 4.348726 1.086624 2.871059 4.953698 5.291134 3.119557 4.030299 4.370020 5.067447 3.342199 5.185674 3.802688 4.468093 4.887315 5.149767 1.776046 0.000000 5.430401 9.094237 2.644001 3.634557 5.809597 6.902515 7.588427 3.742491 2.131669 2.789409 4.515731 4.908659 1.095256 2.173628 5.586376 5.750969 6.834335 6.973417 6.318847 7.425806 7.826616 3.049436 2.499997 3.643265 4.147522 4.868604 0.000000 5.865432 8.695494 3.351447 4.083457 6.688617 7.683296 8.296437 4.338984 2.116894 2.784256 5.521342 5.085849 1.095293 2.165410 5.728730 5.675869 6.753255 6.711593 7.126476 7.174253 8.532668 2.502157 2.713139 3.134441 5.399648 5.925878 1.761187 0.000000 4.021243 8.455133 2.713320 4.798161 6.209279 6.922681 8.280782 4.110972 2.820878 4.263262 4.797596 4.818014 2.177324 1.093211 4.823644 5.995409 5.962890 6.960704 7.144908 6.924559 8.092735 3.111756 4.546441 4.992226 4.813038 4.604390 2.530589 3.079882 0.000000 4.581946 8.003848 3.395789 5.131036 7.025005 7.687076 8.917871 4.645961 2.795779 4.244629 5.743114 4.980020 2.174877 1.094484 4.970945 5.902473 5.851577 6.676384 7.853395 6.633296 8.761471 2.558636 4.655560 4.615817 5.917877 5.701977 3.084531 2.522983 1.769045 0.000000 5.686690 9.617463 3.984073 5.674809 7.600135 8.443870 9.561233 5.357576 3.483890 4.746054 6.206809 6.104455 2.172704 1.093124 6.270743 7.089981 7.329483 8.054744 8.366571 8.140486 9.534799 3.755392 4.767526 5.330248 6.073222 6.192947 2.519796 2.503894 1.767736 1.769467 0.000000 4.911290 4.865789 3.836862 2.319070 3.409572 3.889428 3.812200 2.690161 3.825706 3.047229 3.627783 2.137299 5.299518 6.287997 3.367991 1.081263 3.858004 2.137186 3.353887 3.366712 4.058294 3.740721 3.913909 2.771692 4.270452 4.392054 5.655951 5.589597 6.350027 6.270214 7.292060 0.000000 2.786995 2.863107 5.082407 5.838858 5.476403 4.908675 6.623687 4.745080 5.630065 6.288107 5.295460 3.418594 6.804620 6.659831 2.152625 3.858160 1.081416 3.404065 6.450997 2.154868 5.702789 4.975186 7.340802 6.317360 6.336115 4.932684 7.494783 7.416163 6.289475 6.179417 7.696162 4.939394 0.000000 5.625292 2.877957 5.698491 4.716376 5.097930 4.929909 5.037886 4.684914 5.662835 5.228585 5.537988 3.419249 7.135090 7.841668 3.862823 2.153404 3.404268 1.081945 5.144540 2.154075 4.873123 5.153065 6.190973 4.701107 6.404501 6.002069 7.719255 7.348868 7.902283 7.518086 8.890070 2.468826 4.299776 0.000000 6.101138 7.743872 4.527946 2.835677 2.130626 3.237376 2.152848 3.370676 5.120602 4.161448 2.841216 4.121278 6.208580 7.324183 5.299048 4.101852 6.240784 5.243132 1.077735 6.196326 3.157187 5.736046 4.313671 4.635562 2.733693 3.822548 5.917187 6.748515 7.110579 7.801908 8.155553 3.514851 7.189663 5.601440 0.000000 5.942553 6.034076 6.483888 5.629297 3.135517 2.099100 2.154222 5.197295 7.422400 7.005929 4.478185 4.772093 8.789269 9.432561 5.078601 4.607512 5.262873 4.796955 3.141833 5.117387 1.078776 7.548041 7.657161 7.250554 5.188466 4.653696 8.836639 9.487303 8.960611 9.586408 10.448403 4.776356 5.860116 5.102818 4.170073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3007587 0.2258596 0.1672192 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= 1.01D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.53D-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= 1083 1083 1083 1083 1083 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94105754990 -1778.00482130700 -0.063763757106 -1778.00474987938 0.000071427625 -1778.00527169206 -0.000521812678 -1778.00530689553 -0.000035203480 -1778.00531096812 -0.000004072586 -1778.00531152838 -0.000000560262 -1778.00531156626 -0.000000037882 -1778.00531157167 -0.000000005407 -1778.00531157185 -0.000000000175 -1778.00531157203 -0.000000000181 -1778.00531157190 0.000000000123 -1778.00531157 12 1.771912578483e+03 -8.266113234806e+03 2.675964842131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT35030.100S Fri Aug 27 19:01:17 2021 GINC-BELVIS3 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RS CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0053116 RMSD=6.695e-09 Dipole=-2.1332225,-1.4547379,0.8437171 Quadrupole=5.6025925,-4.1613403,-1.4412522,-0.578878,-5.6347107,-6.7011239 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.1971046363 -0.367585754 -2.663041459 0 4.2061513608 -2.1818121747 -0.1539050418 0 -2.3211971345 -0.2608849506 -0.4686279797 0 -1.7282255107 0.3774613262 1.6027586463 0 -0.2035937766 2.6105161936 0.4151111369 0 1.0039185155 2.7857812695 -0.193524978 0 1.0768559801 3.5265769524 1.9417551022 0 -1.303418987 0.4021301838 0.2449326598 0 -2.7206072088 -1.3763610385 0.3681388673 0 -2.5301541116 -0.81274228 1.7872023835 0 -1.2783500602 1.8660103689 -0.2206729147 0 0.0674686009 -0.2833517355 0.1004194682 0 -4.1342599032 -1.7978724171 0.0219708835 0 -4.2629311207 -2.3487042752 -1.3985323281 0 0.6295715247 -0.6491429445 -1.1287798653 0 0.8355288174 -0.5098764035 1.246266594 0 1.8890635494 -1.2357624003 -1.2181909742 0 2.0991973122 -1.0870960331 1.1910887064 0 -0.1320628049 3.044393355 1.685834403 0 2.6082871556 -1.4469521943 -0.0491093325 0 1.7295544457 3.3410676764 0.7596222681 0 -2.021643774 -2.2013430516 0.1903108922 0 -3.473574413 -0.5082740455 2.2434816398 0 -2.009838867 -1.5157259737 2.4405448787 0 -2.2331774194 2.3199386244 0.0402167979 0 -1.1351854332 1.9177832053 -1.2965792873 0 -4.796911557 -0.937864162 0.1664124013 0 -4.4340044245 -2.5595141865 0.7497908069 0 -3.9910927305 -1.5937824441 -2.1410336564 0 -3.6084148302 -3.2139902098 -1.5426978103 0 -5.2895296332 -2.6649364272 -1.6010495109 0 0.4295947682 -0.2209764259 2.2058930562 0 2.2977297196 -1.5122587699 -2.1804808333 0 2.6710159324 -1.2499761053 2.0950232584 0 -0.9672326447 3.0004438389 2.3655932784 0 2.7568973371 3.6272895156 0.5971392102