Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization propiconazole_RR CONF20 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622269/Gau-20853.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622269/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF20/op #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 propiconazole_RR CONF20 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.729 1.7281 1.3939 1.4295 1.4007 1.4175 1.3358 1.4371 1.3336 1.3069 1.3094 1.3464 1.5319 1.5308 1.5364 1.5175 1.0939 1.0964 1.0886 1.5251 1.0929 1.0949 1.09 1.0888 1.3939 1.3932 1.5205 1.0943 1.0938 1.3881 1.3834 1.081 1.0905 1.0913 1.0914 1.3822 1.0809 1.3832 1.0807 1.0783 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.5682 105.9906 122.3349 109.742 127.8607 102.2411 101.9605 105.2887 110.2835 112.5113 105.6963 110.439 112.1814 103.2561 112.7842 106.9515 113.3333 110.9107 109.3286 103.9664 110.7882 108.5728 111.6637 113.3702 108.4008 111.4253 109.4513 109.7852 109.4027 109.7579 106.9102 113.8509 108.2645 108.3845 108.6806 109.5803 107.9153 125.0668 117.906 116.995 112.4481 110.1374 109.3288 109.0112 109.6408 106.0735 122.9279 115.4293 121.6378 122.5611 119.4182 118.0202 111.2969 111.2613 111.3894 107.5351 107.5876 107.5728 119.2926 120.0891 120.6173 118.602 120.253 121.1449 110.5289 122.9378 126.5177 119.1951 119.9116 120.8929 115.518 121.3546 123.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 30.2771 143.8574 -90.0658 -11.6302 111.0747 -128.7045 -37.3351 -154.0867 84.3635 29.1244 -90.9623 150.107 -177.6178 -0.2823 87.161 -151.8622 -35.0518 -89.6621 31.3147 148.1252 0.8399 179.4921 177.9882 -3.3596 -0.3594 -179.3693 -0.9694 -179.5619 0.841 179.8316 67.1166 -53.6276 -171.332 -179.5635 59.6923 -58.0121 -59.1457 -179.8898 62.4057 -35.6488 146.4849 -152.9753 29.1584 89.3964 -88.4699 -10.6986 108.7941 -128.4098 -133.0369 -13.5443 109.2519 103.5485 -136.9588 -14.1626 175.7423 54.6077 -62.4491 -67.3825 171.4829 54.426 56.8963 -64.2383 178.7048 178.6192 56.8224 -59.3537 -60.2179 177.9854 61.8093 56.7948 -65.002 178.8219 -0.3539 -179.4975 177.53 -1.6136 179.236 -1.0325 1.1958 -179.0726 178.9137 -61.1741 58.8483 -58.6516 61.2606 -178.7169 57.0636 176.9758 -63.0017 -178.2638 1.3748 0.9403 -179.4211 -0.0991 179.7638 -179.8342 0.0287 -179.9969 0.2288 0.3665 -179.4079 179.5886 -0.6387 -0.273 179.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 624 A 602 A 962 624 2226.7365456367 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.81D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.20D-07 NBFU= 599 Berny optimization. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00330 0.00438 0.00495 0.00579 0.00989 0.01032 0.01504 0.01867 0.01964 0.02200 0.02247 0.02292 0.02309 0.02312 0.02318 0.02365 0.02659 0.02679 0.03529 0.03648 0.03705 0.03798 0.04016 0.04383 0.04671 0.04885 0.04930 0.05067 0.05485 0.05566 0.05624 0.05691 0.06020 0.06916 0.08038 0.08300 0.08335 0.09723 0.10235 0.10972 0.11194 0.11757 0.12184 0.12190 0.13260 0.14502 0.15609 0.15929 0.15982 0.15996 0.16001 0.16003 0.16011 0.16041 0.16156 0.20121 0.20804 0.21625 0.21875 0.22334 0.22505 0.23283 0.24647 0.24919 0.25109 0.26270 0.26985 0.27289 0.28329 0.28979 0.29979 0.30412 0.31265 0.31778 0.32702 0.33724 0.34103 0.34348 0.34367 0.34389 0.34404 0.34528 0.34658 0.34693 0.34777 0.34858 0.34946 0.35000 0.35872 0.35904 0.35936 0.36170 0.36290 0.38120 0.39756 0.40444 0.41462 0.42765 0.43797 0.44768 0.46081 0.48087 0.48533 0.49420 0.50010 0.53553 0.55381 0.57402 0.60945 0.64781 -2.59804734e-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 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32959 3.33029 2.66875 2.75280 2.68223 2.72154 2.57490 2.74147 2.53990 2.49583 2.50536 2.57505 2.90458 2.91523 2.91189 2.87448 2.06437 2.06841 2.05597 2.89598 2.06839 2.07035 2.05850 2.05712 2.64617 2.64638 2.89081 2.07127 2.07175 2.63609 2.62439 2.04418 2.06708 2.06893 2.06896 2.62077 2.04346 2.62445 2.04465 2.03771 2.03855 1.89189 1.83864 2.13483 1.91153 2.23519 1.78978 1.79132 1.83144 1.91609 1.97342 1.83559 1.92577 1.97136 1.80128 1.94193 1.85107 1.99751 1.93723 1.92606 1.81524 1.91770 1.88155 1.94430 1.98345 1.91750 1.96101 1.89293 1.89981 1.91360 1.92237 1.87173 1.99096 1.88995 1.89300 1.87620 1.90136 1.91145 2.19530 2.04583 2.04168 1.95850 1.91500 1.90532 1.90956 1.91479 1.85795 2.14988 2.00844 2.12465 2.14023 2.06857 2.07435 1.94365 1.93647 1.93676 1.88225 1.88255 1.87961 2.07592 2.09863 2.10862 2.06487 2.10671 2.11160 1.92679 2.14172 2.21461 2.07648 2.08793 2.11877 2.00525 2.12422 2.15367 0.52727 2.49196 -1.57240 -0.17665 1.97352 -2.21478 -0.67725 -2.69839 1.45375 0.55226 -1.53069 2.66317 -3.09036 -0.00563 1.55598 -2.63919 -0.56628 -1.51752 0.57050 2.64341 0.01335 -3.13989 3.09389 -0.05935 -0.00377 -3.13445 -0.01447 3.13937 0.01147 -3.14124 1.15858 -0.93717 -3.00697 3.12058 1.02482 -1.04497 -1.06139 3.12604 1.05624 -0.62186 2.55032 -2.66682 0.50536 1.56750 -1.54350 -0.22894 1.83580 -2.27012 -2.34179 -0.27705 1.90022 1.74726 -2.47119 -0.29392 3.07034 0.95218 -1.07884 -1.17952 2.98551 0.95449 1.02045 -1.09771 -3.12873 -3.12965 1.02682 -1.00307 -1.02336 3.13310 1.10322 1.03237 -1.09435 -3.12424 -0.01737 -3.13552 3.09370 -0.02446 3.13305 -0.01794 0.01930 -3.13169 3.13697 -1.04937 1.03956 -1.01639 1.08044 -3.11381 1.01581 3.11264 -1.08161 -3.10694 0.02848 0.01299 -3.13477 -0.00261 3.13591 -3.13477 0.00375 -3.14106 0.00489 0.00674 -3.13050 3.13603 -0.00995 -0.00248 3.13473 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -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 -0.00001 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 0.00001 -0.00000 -0.00000 0.00001 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 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-0.00002 0.00000 0.00003 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00006 -0.00009 0.00004 0.00010 0.00006 0.00001 0.00005 0.00008 0.00002 0.00000 0.00002 0.00012 0.00014 0.00043 0.00047 0.00045 0.00040 0.00044 0.00042 -0.00001 -0.00007 0.00001 -0.00005 -0.00023 0.00001 -0.00012 -0.00005 0.00023 -0.00002 -0.00030 -0.00034 -0.00034 -0.00031 -0.00035 -0.00035 -0.00031 -0.00035 -0.00035 -0.00008 -0.00002 -0.00014 -0.00008 -0.00011 -0.00005 -0.00004 -0.00003 -0.00003 -0.00009 -0.00008 -0.00009 -0.00006 -0.00005 -0.00006 -0.00008 -0.00006 -0.00007 -0.00003 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00018 0.00004 0.00012 -0.00002 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00013 -0.00016 0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00005 0.00001 -0.00000 -0.00002 -0.00003 3.32960 3.33032 2.66873 2.75279 2.68223 2.72154 2.57489 2.74147 2.53989 2.49582 2.50535 2.57504 2.90459 2.91529 2.91189 2.87448 2.06438 2.06842 2.05597 2.89599 2.06839 2.07035 2.05850 2.05712 2.64618 2.64641 2.89081 2.07127 2.07175 2.63611 2.62439 2.04417 2.06708 2.06894 2.06896 2.62077 2.04346 2.62445 2.04465 2.03771 2.03855 1.89189 1.83863 2.13477 1.91154 2.23524 1.78976 1.79131 1.83146 1.91606 1.97346 1.83556 1.92579 1.97134 1.80128 1.94195 1.85105 1.99755 1.93722 1.92602 1.81524 1.91770 1.88155 1.94431 1.98346 1.91748 1.96099 1.89293 1.89984 1.91360 1.92237 1.87172 1.99097 1.88997 1.89296 1.87620 1.90137 1.91144 2.19531 2.04585 2.04164 1.95852 1.91500 1.90531 1.90956 1.91479 1.85794 2.14987 2.00842 2.12468 2.14023 2.06858 2.07434 1.94365 1.93647 1.93676 1.88225 1.88255 1.87961 2.07591 2.09861 2.10865 2.06489 2.10669 2.11160 1.92678 2.14174 2.21460 2.07650 2.08792 2.11876 2.00526 2.12420 2.15366 0.52725 2.49190 -1.57249 -0.17661 1.97362 -2.21472 -0.67724 -2.69835 1.45382 0.55227 -1.53069 2.66319 -3.09024 -0.00549 1.55641 -2.63872 -0.56583 -1.51711 0.57094 2.64383 0.01334 -3.13996 3.09390 -0.05940 -0.00400 -3.13445 -0.01459 3.13932 0.01170 -3.14126 1.15828 -0.93751 -3.00731 3.12027 1.02447 -1.04532 -1.06170 3.12569 1.05589 -0.62194 2.55030 -2.66696 0.50528 1.56739 -1.54355 -0.22898 1.83577 -2.27015 -2.34188 -0.27714 1.90013 1.74720 -2.47124 -0.29398 3.07026 0.95212 -1.07891 -1.17955 2.98549 0.95446 1.02040 -1.09775 -3.12878 -3.12965 1.02680 -1.00306 -1.02337 3.13308 1.10321 1.03234 -1.09439 -3.12426 -0.01719 -3.13548 3.09382 -0.02447 3.13302 -0.01797 0.01933 -3.13166 3.13696 -1.04938 1.03955 -1.01639 1.08045 -3.11381 1.01580 3.11264 -1.08162 -3.10707 0.02832 0.01299 -3.13481 -0.00262 3.13592 -3.13479 0.00376 -3.14105 0.00490 0.00678 -3.13045 3.13603 -0.00995 -0.00250 3.13470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001351 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.283602e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7619 1.7623 1.4122 1.4567 1.4194 1.4402 1.3626 1.4507 1.3441 1.3207 1.3258 1.3627 1.537 1.5427 1.5409 1.5211 1.0924 1.0946 1.088 1.5325 1.0945 1.0956 1.0893 1.0886 1.4003 1.4004 1.5298 1.0961 1.0963 1.395 1.3888 1.0817 1.0939 1.0948 1.0948 1.3869 1.0814 1.3888 1.082 1.0783 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3973 105.3463 122.3169 109.5224 128.067 102.5469 102.6349 104.9339 109.7841 113.0687 105.1714 110.3384 112.9507 103.2056 111.2642 106.0586 114.4489 110.9951 110.3551 104.0057 109.8759 107.8051 111.3999 113.6435 109.8647 112.3573 108.4568 108.851 109.6414 110.1439 107.2424 114.0739 108.286 108.461 107.4981 108.9398 109.5181 125.7816 117.2173 116.9794 112.2139 109.7215 109.1666 109.4099 109.7095 106.4528 123.1788 115.0751 121.7337 122.6259 118.5202 118.8517 111.3627 110.9515 110.9682 107.8449 107.8623 107.6938 118.9414 120.2428 120.8149 118.3085 120.7054 120.9859 110.3968 122.7113 126.8881 118.9736 119.6294 121.3966 114.8921 121.7087 123.396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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1.6317 0.7445 -179.6091 -0.1493 179.6744 -179.6091 0.2146 -179.9693 0.2801 0.3864 -179.3642 179.6811 -0.5699 -0.1421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0504731591 PCM SMD-Coulomb. 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4.647978 4.639199 2.428953 5.879879 1.388106 2.755316 6.192098 0.000000 4.497173 2.698806 4.810554 4.108087 4.972036 4.603167 6.516325 3.806605 5.165097 4.572494 5.260004 4.561863 2.435065 6.219490 2.771652 1.383419 6.775439 2.405607 0.000000 3.380979 7.643893 3.313962 4.552069 1.333573 2.183150 1.309355 3.364474 4.721061 5.389092 5.560127 2.489212 4.005060 6.998748 4.042993 5.150932 8.018780 5.199723 6.108587 0.000000 3.941157 1.728125 5.069695 4.949874 5.161226 4.626996 6.300770 4.324181 5.520487 5.282519 5.330928 5.092345 2.795697 6.384914 2.390571 2.378897 6.709300 1.382213 1.383187 6.116262 0.000000 3.497009 6.648652 4.613514 5.538484 2.057281 1.306850 1.346380 4.261976 6.019836 6.491195 6.610041 3.446169 4.192304 8.123052 3.876260 5.078008 8.951919 4.570882 5.634699 2.063449 5.402775 0.000000 4.591433 8.232523 2.037660 2.956853 4.848737 5.949086 6.140510 3.062057 1.093914 2.180997 2.144382 4.053663 4.128821 2.723548 4.725713 5.051505 4.152320 5.961615 6.229404 5.000911 6.603972 6.568801 0.000000 4.835177 6.205369 3.005949 2.077126 5.260668 5.896482 7.060248 2.777933 2.192283 1.096379 2.584907 4.191235 2.948482 2.965193 3.896520 3.040347 4.109059 4.689462 4.005505 6.059341 4.722432 6.897136 3.006736 0.000000 5.739621 7.856506 3.151835 2.043864 5.462414 6.393280 7.303732 3.148022 2.207358 1.088635 3.234114 4.209014 4.031099 3.373155 5.114391 4.292260 4.816658 6.146128 5.476688 6.115605 6.287242 7.370883 2.371853 1.772201 0.000000 3.387365 7.143063 2.674912 4.303114 5.329309 6.072188 6.105831 3.803266 2.145159 3.482424 1.092859 5.036763 4.045791 2.151189 3.893485 5.117358 2.773627 4.838681 5.885967 5.354528 5.748017 6.443922 2.497224 3.638391 4.153494 0.000000 3.325688 5.713240 2.739404 3.578434 5.213316 5.733231 6.393160 3.248465 2.150900 2.755666 1.094866 4.723073 2.998298 2.157208 3.001383 3.746525 2.753209 3.728198 4.366578 5.651713 4.340055 6.369076 3.052321 2.427803 3.627171 1.757598 0.000000 4.524042 7.825828 2.600724 2.566407 2.057965 3.259064 3.896407 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5.859612 2.513391 4.072395 3.378944 4.511479 3.346699 1.400406 5.545442 2.387723 0.000000 5.705054 7.887192 4.998812 5.839789 7.811920 8.509234 8.756757 5.825475 3.898968 4.554410 2.541900 7.274178 5.799745 1.529750 5.732904 6.409751 0.000000 2.670888 2.719732 4.373555 4.831461 4.557043 4.140627 5.423022 3.893667 4.989460 5.082082 4.726991 4.689527 2.441628 5.933912 1.394961 2.770169 6.257433 0.000000 4.543521 2.730299 4.851085 4.116888 5.054078 4.733331 6.624396 3.822115 5.208099 4.564506 5.343757 4.594638 2.446822 6.289468 2.785629 1.388767 6.897134 2.420519 0.000000 3.433426 7.772733 3.296694 4.570584 1.344059 2.210683 1.325779 3.373165 4.726781 5.406603 5.537358 2.513083 4.045947 6.995256 4.108694 5.205196 7.979639 5.288009 6.187003 0.000000 3.975302 1.762312 5.114712 4.966274 5.249882 4.761161 6.417927 4.342263 5.571388 5.277446 5.413456 5.131497 2.802729 6.444150 2.396172 2.384681 6.807230 1.386852 1.388798 6.203049 0.000000 3.566507 6.837047 4.661374 5.609121 2.093526 1.320735 1.362657 4.317425 6.099205 6.567536 6.676935 3.493277 4.283211 8.201477 3.988947 5.190136 9.004977 4.713863 5.776475 2.098776 5.552936 0.000000 4.693110 8.314825 2.048364 2.948812 4.852128 6.001284 6.145851 3.073659 1.092418 2.184949 2.159430 4.049258 4.161549 2.776641 4.786888 5.069038 4.196788 6.029255 6.259543 4.978877 6.650803 6.618626 0.000000 4.827551 6.171913 2.995619 2.084234 5.259387 5.935874 7.054748 2.758117 2.191634 1.094558 2.616370 4.181823 2.903699 3.040659 3.845496 2.992581 4.220730 4.634667 3.951123 6.036852 4.659910 6.930353 3.023960 0.000000 5.809552 7.854301 3.187538 2.053295 5.506378 6.473345 7.353700 3.174881 2.214215 1.087970 3.255605 4.242457 4.038646 3.427018 5.130029 4.269382 4.895258 6.149726 5.444302 6.147152 6.263952 7.452259 2.387079 1.786347 0.000000 3.458760 7.305397 2.650785 4.324205 5.324917 6.132555 6.073082 3.816600 2.136817 3.492837 1.094545 5.032749 4.105750 2.161984 3.978911 5.193422 2.773576 4.955964 5.991180 5.292934 5.866061 6.485048 2.491923 3.660746 4.164677 0.000000 3.317536 5.824012 2.713774 3.618865 5.221197 5.801571 6.370583 3.259705 2.142660 2.770514 1.095584 4.731305 3.036177 2.169151 3.024265 3.819704 2.785758 3.779607 4.456339 5.607235 4.415798 6.414653 3.055001 2.446289 3.641652 1.763302 0.000000 4.593157 7.888620 2.588073 2.545150 2.069505 3.292204 3.937997 2.134462 3.617661 3.663510 4.963237 1.089310 3.482859 6.153652 4.404659 4.253811 7.477079 5.688503 5.567934 2.686646 6.158626 4.131945 3.776918 4.497887 4.113462 5.201077 5.166980 0.000000 4.597684 6.665453 3.338730 2.576184 2.071173 2.599089 4.225349 2.152592 4.354688 3.970895 5.513094 1.088581 2.801443 6.741898 3.847056 3.125462 7.964128 4.862440 4.303628 3.315377 5.032420 3.819624 4.874400 4.457535 4.579129 5.916167 5.367068 1.778754 0.000000 5.764101 7.623245 4.141700 4.231050 7.006329 7.808919 8.414520 4.669957 2.774216 2.813291 2.164140 6.123896 4.886728 1.096068 5.341464 5.261725 2.157759 6.048627 5.982800 7.422974 6.325866 8.563820 3.107940 2.492811 2.913949 3.067324 2.519102 6.240376 6.660170 0.000000 5.834118 8.796149 4.084240 4.830176 7.065239 8.039278 8.174891 5.056238 2.755114 3.511649 2.157229 6.340271 5.597765 1.096323 5.920233 6.313757 2.161774 6.833188 7.184896 7.171120 7.398587 8.599089 2.543520 3.679422 3.532525 2.506363 3.067882 6.249316 7.090187 1.756120 0.000000 4.921639 4.862775 3.922097 2.370387 4.341253 4.495186 6.362422 2.656186 4.187204 3.158035 4.874685 3.344838 2.139598 5.761227 3.368417 1.081732 6.783276 3.851892 2.132756 5.565475 3.363199 5.743677 5.073062 2.869990 3.842082 5.666318 4.345920 4.090813 2.923366 5.327636 6.433259 0.000000 6.796108 8.700400 5.929135 6.580769 8.805206 9.537473 9.804772 6.728371 4.710579 5.211957 3.497008 8.183334 6.748885 2.180763 6.763017 7.252190 1.093850 7.246028 7.716819 8.985761 7.695902 10.067197 4.879264 4.856758 5.365198 3.778157 3.791967 8.326533 8.841871 2.500602 2.505092 7.536568 0.000000 5.470945 7.007854 5.177812 5.899839 7.804322 8.342820 8.770022 5.815646 4.221810 4.705620 2.804674 7.309885 5.502417 2.176362 5.315246 5.987161 1.094833 5.618668 6.273950 8.081711 6.082333 8.866377 4.756668 4.151074 5.191048 3.134459 2.601940 7.664724 7.915403 2.518333 3.077144 6.456128 1.768939 0.000000 5.546055 8.276262 5.134622 6.349643 7.860722 8.562983 8.541303 6.135346 4.212119 5.159677 2.800540 7.496814 6.148930 2.176581 5.901598 6.938070 1.094846 6.461443 7.437750 7.852397 7.199045 8.903084 4.409473 4.962779 5.567740 2.584491 3.140018 7.675935 8.286488 3.074352 2.523628 7.403571 1.769146 1.768042 0.000000 2.766836 2.860933 5.049889 5.800605 5.157429 4.644988 5.619567 4.770385 5.683125 5.968253 5.224393 5.507094 3.417267 6.414130 2.152845 3.851506 6.527224 1.081353 3.401172 5.692424 2.151545 4.947620 6.683229 5.527136 7.045339 5.271216 4.283024 6.484196 5.760582 6.652579 7.317223 4.933233 7.528875 5.840228 6.591837 0.000000 5.625097 2.881184 5.771273 4.720173 5.923707 5.561829 7.569276 4.665736 6.019144 5.170128 6.188035 5.363371 3.423574 6.986736 3.867594 2.152651 7.582751 3.402613 1.081982 7.122341 2.155611 6.655391 7.046856 4.483780 5.923180 6.919306 5.311797 6.295427 4.908862 6.542698 7.889661 2.463299 8.314747 6.921184 8.215753 4.297788 0.000000 3.876466 8.539506 3.138640 4.593242 2.129715 3.236875 2.153297 3.554750 4.439253 5.275179 5.324705 2.831677 4.519674 6.691140 4.684102 5.734647 7.734181 5.966373 6.830161 1.078311 6.908903 3.156456 4.461124 6.039745 5.893789 5.008757 5.604358 2.616865 3.773975 7.179256 6.708068 6.004489 8.691695 7.980905 7.560077 6.384048 7.770601 0.000000 4.117769 6.820472 5.632841 6.539188 3.133861 2.098986 2.153776 5.246384 7.046592 7.491667 7.509618 4.482150 4.987497 9.038584 4.514908 5.772464 9.740608 4.962770 6.141223 3.140289 5.763203 1.078753 7.619034 7.763780 8.412278 7.292840 7.151489 5.173605 4.679730 9.405793 9.496472 6.397195 10.817998 9.520693 9.612986 5.033082 6.971141 4.169548 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2381979 0.2312357 0.1544698 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= 618 615 618 618 618 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2191.9099084026 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485289745 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 624 A 602 A 602 962 624 89 89 2209.2470255847 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505945583 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 624 A 602 A 602 962 624 89 89 2197.2141427997 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0493684355 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 624 A 602 A 602 962 624 89 89 2194.3433003398 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489185261 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 624 A 602 A 602 962 624 89 89 2209.8419343326 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0504837053 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 624 A 602 A 602 962 624 89 89 2203.0159764013 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497530516 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 624 A 602 A 602 962 624 89 89 2204.0214700057 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498311463 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 624 A 602 A 602 962 624 89 89 2203.9093571717 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498400400 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 624 A 602 A 602 962 624 89 89 2203.8285677854 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498293894 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 624 A 602 A 602 962 624 89 89 2203.5983709394 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498078325 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 624 A 602 A 602 962 624 89 89 2203.3138689814 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497822976 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 624 A 602 A 602 962 624 89 89 2203.1662909170 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497713412 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 624 A 602 A 602 962 624 89 89 2203.3208832713 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497827442 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 624 A 602 A 602 962 624 89 89 2203.2940806765 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497800407 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 624 A 602 A 602 962 624 89 89 2203.2236831791 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497758295 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= 602 RedAO= T EigKep= 2.00D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.97D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 617 615 615 617 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72854068122 -1816.94523078224 -0.216690101016 -1817.23033908150 -0.285108299258 -1817.24558546866 -0.015246387160 -1817.25770375230 -0.012118283646 -1817.25809778586 -0.000394033558 -1817.25814425660 -0.000046470737 -1817.25814752371 -0.000003267110 -1817.25814778084 -0.000000257128 -1817.25814780314 -0.000000022308 -1817.25814780561 -0.000000002465 -1817.25814780599 -0.000000000383 -1817.25814780601 -0.000000000023 -1817.25814780610 -0.000000000081 -1817.25814780599 0.000000000111 -1817.25814781 15 1.812069095795e+03 -8.730537263741e+03 2.874517963691e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -2.50547027e+00 2.30275744e-02 1.60162472e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001222241 0.003964850 0.015237485 0.005087921 -0.014425098 -0.000460010 0.000909537 0.007685091 0.013298862 0.003585816 0.006990370 -0.014951452 -0.009367721 0.006902086 -0.005333667 0.009801313 -0.011999409 -0.010748253 0.004755532 0.002761978 0.014630844 0.012564812 -0.002863669 -0.000564038 -0.012366435 -0.001028830 -0.001123853 -0.012321071 -0.003613669 -0.003703735 0.000667210 -0.002172479 0.002103300 -0.001267258 0.005687112 -0.007012857 0.000464834 -0.001021454 -0.001143221 -0.002167989 0.000725216 -0.001613949 -0.000246607 -0.003016790 -0.005487457 -0.000195956 0.001174737 -0.005112181 -0.002032741 -0.002395998 0.001244481 0.001178252 -0.003427789 0.003819016 0.000288714 -0.000727473 -0.005050306 -0.011717890 0.011630053 0.001487768 -0.002558345 0.007299034 0.000638472 0.015033673 -0.007627401 0.008250929 0.001162002 0.000377227 0.000011930 0.001774088 -0.000064274 0.000979838 0.000635096 0.001067919 -0.000203164 0.000584905 0.001127733 0.001044090 0.001237055 0.000210055 -0.000682419 -0.002123834 -0.000976301 0.000939789 -0.000646677 -0.002115667 -0.000345027 0.000554411 -0.000052546 -0.001317904 -0.000638567 0.001690235 0.000609148 -0.000807001 0.001725936 0.000245461 -0.002359546 -0.000302933 -0.000660701 0.001584152 -0.001759524 -0.000610436 0.000335638 0.000555469 0.002385182 0.000138937 -0.000280140 0.000456650 0.000335904 -0.001006645 -0.000728668 -0.000836617 -0.000318857 -0.000795698 0.000196694 -0.000378154 0.000265749 0.015237485 0.005267646 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26282651480 -1817.26283165743 -0.000005142628 -1817.26283166776 -0.000000010333 -1817.26283171833 -0.000000050572 -1817.26283172022 -0.000000001889 -1817.26283172096 -0.000000000737 -1817.26283172081 0.000000000150 -1817.26283172078 0.000000000026 -1817.26283172 8 1.811349249253e+03 -8.682990491219e+03 2.851197913061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT148658.900S Wed Sep 8 21:12:55 2021 -2.56144519e+00 2.14870682e-01 1.67683849e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2628317 9.639E-9 6.141E-6 2.6266783,-0.4315066,-2.1951717,-5.3680157,-2.2410149,-5.9164243 C01 [X(C15H17Cl2N3O2)] -2.3968114 0.3819138 -1.8784023 -0.000001565 -0.000004193 0.000004765 0.000000392 -0.000007166 -0.000010091 0.000004086 0.000010288 -0.000006284 0.000007176 0.000012789 -0.000006605 -0.000004303 0.000008492 0.000024010 0.000013759 0.000004987 -0.000011650 0.000003966 0.000002273 -0.000004270 -0.000023805 0.000006517 0.000013993 0.000011494 -0.000009100 0.000001222 -0.000003376 0.000005331 0.000010815 0.000003562 0.000003353 0.000002188 -0.000001861 -0.000011155 0.000000481 0.000000063 -0.000002996 -0.000007179 -0.000002808 -0.000002573 0.000003622 0.000007811 0.000000962 -0.000007257 0.000002208 -0.000002982 -0.000007293 -0.000000285 0.000002767 -0.000000741 -0.000000993 -0.000010112 -0.000002013 -0.000004432 0.000004731 -0.000000904 0.000008730 -0.000010829 -0.000000940 -0.000004004 0.000001292 -0.000004229 -0.000016057 -0.000010242 -0.000004598 -0.000000906 0.000000817 0.000007288 -0.000002590 0.000001990 -0.000002499 -0.000000930 0.000002135 0.000000171 0.000001496 -0.000002096 0.000003389 -0.000003210 -0.000001348 0.000002149 0.000003688 0.000003108 0.000000150 0.000000165 -0.000000855 0.000001765 -0.000001360 0.000003087 0.000001012 -0.000000184 0.000002821 0.000003832 -0.000001985 0.000000677 -0.000000985 -0.000000980 0.000000321 0.000001913 0.000001108 -0.000001450 0.000000748 0.000001118 -0.000001634 0.000003338 0.000003316 0.000001748 -0.000003563 -0.000002182 0.000003749 -0.000006906 0.000001861 -0.000001609 0.000005060 0.000001817 -0.000003893 -0.000003908 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization propiconazole_RR CONF20 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF20 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF20/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7619 1.7623 1.4122 1.4567 1.4194 1.4402 1.3626 1.4507 1.3441 1.3207 1.3258 1.3627 1.537 1.5427 1.5409 1.5211 1.0924 1.0946 1.088 1.5325 1.0945 1.0956 1.0893 1.0886 1.4003 1.4004 1.5298 1.0961 1.0963 1.395 1.3888 1.0817 1.0939 1.0948 1.0948 1.3869 1.0814 1.3888 1.082 1.0783 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3973 105.3463 122.3169 109.5224 128.067 102.5469 102.6349 104.9339 109.7841 113.0687 105.1714 110.3384 112.9507 103.2056 111.2642 106.0586 114.4489 110.9951 110.3551 104.0057 109.8759 107.8051 111.3999 113.6435 109.8647 112.3573 108.4568 108.851 109.6414 110.1439 107.2424 114.0739 108.286 108.461 107.4981 108.9398 109.5181 125.7816 117.2173 116.9794 112.2139 109.7215 109.1666 109.4099 109.7095 106.4528 123.1788 115.0751 121.7337 122.6259 118.5202 118.8517 111.3627 110.9515 110.9682 107.8449 107.8623 107.6938 118.9414 120.2428 120.8149 118.3085 120.7054 120.9859 110.3968 122.7113 126.8881 118.9736 119.6294 121.3966 114.8921 121.7087 123.396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 30.2106 142.7789 -90.0921 -10.1212 113.0743 -126.8975 -38.8036 -154.6066 83.2937 31.642 -87.7018 152.5884 -177.0644 -0.3228 89.151 -151.2144 -32.4454 -86.9472 32.6874 151.4564 0.7649 -179.9024 177.2669 -3.4004 -0.216 -179.591 -0.8293 179.8728 0.6573 -179.9795 66.3818 -53.696 -172.2867 178.7958 58.7181 -59.8726 -60.8133 179.1089 60.5182 -35.6301 146.1226 -152.7976 28.9551 89.8111 -88.4362 -13.1172 105.1834 -130.0682 -134.1747 -15.874 108.8743 100.1106 -141.5887 -16.8403 175.9177 54.5561 -61.8129 -67.5812 171.0572 54.6882 58.4674 -62.8942 -179.2632 -179.3157 58.8322 -57.4715 -58.6344 179.5136 63.2098 59.1502 -62.7018 -179.0055 -0.9952 -179.6523 177.2558 -1.4013 179.5104 -1.0281 1.1059 -179.4326 179.7354 -60.1247 59.5623 -58.2349 61.9049 -178.4081 58.2015 178.3414 -61.9716 -178.0146 1.6317 0.7445 -179.6091 -0.1493 179.6744 -179.6091 0.2146 -179.9693 0.2801 0.3864 -179.3642 179.6811 -0.5699 -0.1421 179.6069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00229 0.00275 0.00292 0.00524 0.00815 0.01065 0.01107 0.01299 0.01562 0.01732 0.01784 0.02045 0.02427 0.02477 0.02497 0.02677 0.03009 0.03484 0.03660 0.03680 0.03715 0.03784 0.03884 0.03923 0.04331 0.04486 0.04542 0.04711 0.04799 0.04905 0.05163 0.05816 0.06567 0.06912 0.06924 0.07240 0.07314 0.08593 0.08716 0.09245 0.09936 0.10587 0.11027 0.11202 0.11304 0.11913 0.11996 0.12012 0.12364 0.12384 0.12693 0.13687 0.13799 0.14875 0.15289 0.15353 0.15756 0.17197 0.17625 0.18179 0.19018 0.19970 0.20756 0.21549 0.22087 0.22460 0.23396 0.23754 0.24351 0.25254 0.25342 0.25886 0.26208 0.27767 0.28597 0.29072 0.29889 0.30792 0.31878 0.32163 0.32606 0.32659 0.32832 0.33015 0.33172 0.33228 0.33551 0.33958 0.34177 0.34503 0.34903 0.35070 0.35586 0.36313 0.36470 0.36483 0.37022 0.37216 0.37512 0.38334 0.39801 0.41838 0.42257 0.42573 0.45868 0.46512 0.48842 0.50445 0.55029 0.58594 Angle between quadratic step and forces= 72.39 degrees. 1 2 0.00021875 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32959 3.33029 2.66875 2.75280 2.68223 2.72154 2.57490 2.74147 2.53990 2.49583 2.50536 2.57505 2.90458 2.91523 2.91189 2.87448 2.06437 2.06841 2.05597 2.89598 2.06839 2.07035 2.05850 2.05712 2.64617 2.64638 2.89081 2.07127 2.07175 2.63609 2.62439 2.04418 2.06708 2.06893 2.06896 2.62077 2.04346 2.62445 2.04465 2.03771 2.03855 1.89189 1.83864 2.13483 1.91153 2.23519 1.78978 1.79132 1.83144 1.91609 1.97342 1.83559 1.92577 1.97136 1.80128 1.94193 1.85107 1.99751 1.93723 1.92606 1.81524 1.91770 1.88155 1.94430 1.98345 1.91750 1.96101 1.89293 1.89981 1.91360 1.92237 1.87173 1.99096 1.88995 1.89300 1.87620 1.90136 1.91145 2.19530 2.04583 2.04168 1.95850 1.91500 1.90532 1.90956 1.91479 1.85795 2.14988 2.00844 2.12465 2.14023 2.06857 2.07435 1.94365 1.93647 1.93676 1.88225 1.88255 1.87961 2.07592 2.09863 2.10862 2.06487 2.10671 2.11160 1.92679 2.14172 2.21461 2.07648 2.08793 2.11877 2.00525 2.12422 2.15367 0.52727 2.49196 -1.57240 -0.17665 1.97352 -2.21478 -0.67725 -2.69839 1.45375 0.55226 -1.53069 2.66317 -3.09036 -0.00563 1.55598 -2.63919 -0.56628 -1.51752 0.57050 2.64341 0.01335 -3.13989 3.09389 -0.05935 -0.00377 -3.13445 -0.01447 3.13937 0.01147 -3.14124 1.15858 -0.93717 -3.00697 3.12058 1.02482 -1.04497 -1.06139 3.12604 1.05624 -0.62186 2.55032 -2.66682 0.50536 1.56750 -1.54350 -0.22894 1.83580 -2.27012 -2.34179 -0.27705 1.90022 1.74726 -2.47119 -0.29392 3.07034 0.95218 -1.07884 -1.17952 2.98551 0.95449 1.02045 -1.09771 -3.12873 -3.12965 1.02682 -1.00307 -1.02336 3.13310 1.10322 1.03237 -1.09435 -3.12424 -0.01737 -3.13552 3.09370 -0.02446 3.13305 -0.01794 0.01930 -3.13169 3.13697 -1.04937 1.03956 -1.01639 1.08044 -3.11381 1.01581 3.11264 -1.08161 -3.10694 0.02848 0.01299 -3.13477 -0.00261 3.13591 -3.13477 0.00375 -3.14106 0.00489 0.00674 -3.13050 3.13603 -0.00995 -0.00248 3.13473 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 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 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0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00007 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00004 -0.00010 0.00001 0.00009 -0.00002 -0.00001 0.00001 -0.00001 0.00008 -0.00002 0.00001 -0.00007 0.00000 0.00007 -0.00003 0.00004 0.00000 -0.00007 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00000 0.00006 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00003 -0.00001 -0.00002 -0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00016 0.00014 0.00010 -0.00017 -0.00009 -0.00016 -0.00006 -0.00005 0.00005 -0.00006 -0.00009 -0.00004 0.00004 0.00007 0.00045 0.00053 0.00049 0.00041 0.00049 0.00045 -0.00003 -0.00004 0.00000 -0.00001 -0.00010 0.00000 -0.00003 -0.00002 0.00008 -0.00002 -0.00023 -0.00031 -0.00030 -0.00023 -0.00031 -0.00029 -0.00028 -0.00035 -0.00034 -0.00016 -0.00002 -0.00023 -0.00010 -0.00016 -0.00003 0.00013 0.00014 0.00013 0.00003 0.00003 0.00003 0.00010 0.00010 0.00010 -0.00013 -0.00010 -0.00013 -0.00006 -0.00003 -0.00005 -0.00009 -0.00006 -0.00009 0.00005 0.00003 0.00006 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00030 0.00017 0.00017 0.00004 -0.00012 -0.00013 0.00000 -0.00000 0.00008 0.00009 0.00008 0.00009 0.00009 0.00008 0.00008 0.00009 0.00008 -0.00016 -0.00022 -0.00005 -0.00010 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00006 0.00007 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00007 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00004 -0.00010 0.00001 0.00009 -0.00002 -0.00001 0.00001 -0.00001 0.00008 -0.00002 0.00001 -0.00007 0.00000 0.00007 -0.00003 0.00004 0.00000 -0.00007 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00000 0.00006 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00003 -0.00001 -0.00002 -0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00016 0.00014 0.00010 -0.00017 -0.00009 -0.00016 -0.00006 -0.00005 0.00005 -0.00006 -0.00009 -0.00004 0.00004 0.00007 0.00045 0.00053 0.00049 0.00041 0.00049 0.00045 -0.00003 -0.00004 0.00000 -0.00001 -0.00010 0.00000 -0.00003 -0.00002 0.00008 -0.00002 -0.00023 -0.00031 -0.00030 -0.00023 -0.00031 -0.00029 -0.00028 -0.00035 -0.00034 -0.00016 -0.00002 -0.00023 -0.00010 -0.00016 -0.00003 0.00013 0.00014 0.00013 0.00003 0.00003 0.00003 0.00010 0.00010 0.00010 -0.00013 -0.00010 -0.00013 -0.00006 -0.00003 -0.00005 -0.00009 -0.00006 -0.00009 0.00005 0.00003 0.00006 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00030 0.00017 0.00017 0.00004 -0.00012 -0.00013 0.00000 -0.00000 0.00008 0.00009 0.00008 0.00009 0.00009 0.00008 0.00008 0.00009 0.00008 -0.00016 -0.00022 -0.00005 -0.00010 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00006 0.00007 0.00004 0.00003 -0.00001 -0.00002 3.32962 3.33032 2.66870 2.75278 2.68224 2.72157 2.57491 2.74147 2.53988 2.49581 2.50535 2.57504 2.90458 2.91530 2.91190 2.87448 2.06438 2.06842 2.05597 2.89600 2.06839 2.07035 2.05850 2.05712 2.64618 2.64640 2.89080 2.07127 2.07176 2.63611 2.62439 2.04417 2.06708 2.06894 2.06896 2.62077 2.04346 2.62445 2.04465 2.03771 2.03855 1.89187 1.83860 2.13473 1.91154 2.23528 1.78976 1.79131 1.83146 1.91609 1.97350 1.83556 1.92578 1.97129 1.80128 1.94199 1.85104 1.99755 1.93723 1.92599 1.81525 1.91769 1.88154 1.94432 1.98348 1.91747 1.96097 1.89293 1.89987 1.91360 1.92236 1.87173 1.99099 1.88998 1.89295 1.87623 1.90134 1.91143 2.19530 2.04586 2.04164 1.95851 1.91499 1.90531 1.90957 1.91480 1.85794 2.14987 2.00841 2.12469 2.14023 2.06858 2.07434 1.94365 1.93647 1.93676 1.88225 1.88255 1.87960 2.07591 2.09861 2.10865 2.06490 2.10668 2.11160 1.92679 2.14173 2.21460 2.07650 2.08792 2.11875 2.00526 2.12421 2.15366 0.52743 2.49210 -1.57231 -0.17682 1.97343 -2.21494 -0.67731 -2.69844 1.45380 0.55219 -1.53077 2.66313 -3.09032 -0.00556 1.55643 -2.63866 -0.56579 -1.51710 0.57099 2.64387 0.01332 -3.13992 3.09389 -0.05935 -0.00387 -3.13445 -0.01450 3.13935 0.01155 -3.14125 1.15835 -0.93748 -3.00726 3.12034 1.02452 -1.04527 -1.06167 3.12569 1.05590 -0.62203 2.55030 -2.66705 0.50527 1.56734 -1.54353 -0.22881 1.83594 -2.26999 -2.34176 -0.27702 1.90024 1.74736 -2.47109 -0.29382 3.07021 0.95208 -1.07897 -1.17957 2.98548 0.95443 1.02036 -1.09777 -3.12882 -3.12960 1.02685 -1.00301 -1.02334 3.13311 1.10325 1.03237 -1.09436 -3.12423 -0.01707 -3.13535 3.09386 -0.02442 3.13293 -0.01807 0.01930 -3.13169 3.13706 -1.04929 1.03964 -1.01630 1.08054 -3.11372 1.01589 3.11273 -1.08153 -3.10711 0.02826 0.01295 -3.13487 -0.00264 3.13592 -3.13480 0.00376 -3.14106 0.00490 0.00680 -3.13043 3.13606 -0.00992 -0.00249 3.13472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001038 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.383557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7619 1.7623 1.4122 1.4567 1.4194 1.4402 1.3626 1.4507 1.3441 1.3207 1.3258 1.3627 1.537 1.5427 1.5409 1.5211 1.0924 1.0946 1.088 1.5325 1.0945 1.0956 1.0893 1.0886 1.4003 1.4004 1.5298 1.0961 1.0963 1.395 1.3888 1.0817 1.0939 1.0948 1.0948 1.3869 1.0814 1.3888 1.082 1.0783 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3973 105.3463 122.3169 109.5224 128.067 102.5469 102.6349 104.9339 109.7841 113.0687 105.1714 110.3384 112.9507 103.2056 111.2642 106.0586 114.4489 110.9951 110.3551 104.0057 109.8759 107.8051 111.3999 113.6435 109.8647 112.3573 108.4568 108.851 109.6414 110.1439 107.2424 114.0739 108.286 108.461 107.4981 108.9398 109.5181 125.7816 117.2173 116.9794 112.2139 109.7215 109.1666 109.4099 109.7095 106.4528 123.1788 115.0751 121.7337 122.6259 118.5202 118.8517 111.3627 110.9515 110.9682 107.8449 107.8623 107.6938 118.9414 120.2428 120.8149 118.3085 120.7054 120.9859 110.3968 122.7113 126.8881 118.9736 119.6294 121.3966 114.8921 121.7087 123.396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 30.2106 142.7789 -90.0921 -10.1212 113.0743 -126.8975 -38.8036 -154.6066 83.2937 31.642 -87.7018 152.5884 -177.0644 -0.3228 89.151 -151.2144 -32.4454 -86.9472 32.6874 151.4564 0.7649 -179.9024 177.2669 -3.4004 -0.216 -179.591 -0.8293 179.8728 0.6573 -179.9795 66.3818 -53.696 -172.2867 178.7958 58.7181 -59.8726 -60.8133 179.1089 60.5182 -35.6301 146.1226 -152.7976 28.9551 89.8111 -88.4362 -13.1172 105.1834 -130.0682 -134.1747 -15.874 108.8743 100.1106 -141.5887 -16.8403 175.9177 54.5561 -61.8129 -67.5812 171.0572 54.6882 58.4674 -62.8942 -179.2632 -179.3157 58.8322 -57.4715 -58.6344 179.5136 63.2098 59.1502 -62.7018 -179.0055 -0.9952 -179.6523 177.2558 -1.4013 179.5104 -1.0281 1.1059 -179.4326 179.7354 -60.1247 59.5623 -58.2349 61.9049 -178.4081 58.2015 178.3414 -61.9716 -178.0146 1.6317 0.7445 -179.6091 -0.1493 179.6744 -179.6091 0.2146 -179.9693 0.2801 0.3864 -179.3642 179.6811 -0.5699 -0.1421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2203.2236831791 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497758295 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.369215 0.000000 2.965602 6.840354 0.000000 4.588500 6.672243 2.245484 0.000000 3.352109 6.859382 2.984203 3.675674 0.000000 3.465979 6.182507 4.012300 4.523558 1.362579 0.000000 3.606771 7.809847 4.382512 5.710287 2.192318 2.261904 0.000000 3.274218 6.104310 1.412244 1.419375 2.507236 3.334953 4.417755 0.000000 3.935147 7.226191 1.456717 2.350036 4.400460 5.396613 5.820087 2.327016 0.000000 4.770244 6.908456 2.349892 1.440176 4.724242 5.605166 6.538547 2.273919 1.540908 0.000000 3.761489 6.887155 2.458253 3.593355 5.312302 6.112694 6.425490 3.364038 1.521107 2.574557 0.000000 3.880353 6.842839 2.413787 2.349258 1.450722 2.464697 3.602403 1.537040 3.592944 3.564293 4.756517 0.000000 2.786693 4.564990 2.466089 2.432393 3.064654 3.283218 4.739786 1.542672 3.172424 3.002022 3.621251 2.567399 0.000000 5.241401 7.773396 3.823497 4.492403 6.760125 7.594718 7.928683 4.640753 2.536863 3.158699 1.532485 6.057658 4.906710 0.000000 1.761942 4.016458 3.012519 3.728348 3.408893 3.333874 4.474235 2.620451 3.795560 4.045687 3.777608 3.471209 1.400291 5.150167 0.000000 4.050661 4.013228 3.662588 2.754141 4.044697 4.040442 5.859612 2.513391 4.072395 3.378944 4.511479 3.346699 1.400406 5.545442 2.387723 0.000000 5.705054 7.887192 4.998812 5.839789 7.811920 8.509234 8.756757 5.825475 3.898968 4.554410 2.541900 7.274178 5.799745 1.529750 5.732904 6.409751 0.000000 2.670888 2.719732 4.373555 4.831461 4.557043 4.140627 5.423022 3.893667 4.989460 5.082082 4.726991 4.689527 2.441628 5.933912 1.394961 2.770169 6.257433 0.000000 4.543521 2.730299 4.851085 4.116888 5.054078 4.733331 6.624396 3.822115 5.208099 4.564506 5.343757 4.594638 2.446822 6.289468 2.785629 1.388767 6.897134 2.420519 0.000000 3.433426 7.772733 3.296694 4.570584 1.344059 2.210683 1.325779 3.373165 4.726781 5.406603 5.537358 2.513083 4.045947 6.995256 4.108694 5.205196 7.979639 5.288009 6.187003 0.000000 3.975302 1.762312 5.114712 4.966274 5.249882 4.761161 6.417927 4.342263 5.571388 5.277446 5.413456 5.131497 2.802729 6.444150 2.396172 2.384681 6.807230 1.386852 1.388798 6.203049 0.000000 3.566507 6.837047 4.661374 5.609121 2.093526 1.320735 1.362657 4.317425 6.099205 6.567536 6.676935 3.493277 4.283211 8.201477 3.988947 5.190136 9.004977 4.713863 5.776475 2.098776 5.552936 0.000000 4.693110 8.314825 2.048364 2.948812 4.852128 6.001284 6.145851 3.073659 1.092418 2.184949 2.159430 4.049258 4.161549 2.776641 4.786888 5.069038 4.196788 6.029255 6.259543 4.978877 6.650803 6.618626 0.000000 4.827551 6.171913 2.995619 2.084234 5.259387 5.935874 7.054748 2.758117 2.191634 1.094558 2.616370 4.181823 2.903699 3.040659 3.845496 2.992581 4.220730 4.634667 3.951123 6.036852 4.659910 6.930353 3.023960 0.000000 5.809552 7.854301 3.187538 2.053295 5.506378 6.473345 7.353700 3.174881 2.214215 1.087970 3.255605 4.242457 4.038646 3.427018 5.130029 4.269382 4.895258 6.149726 5.444302 6.147152 6.263952 7.452259 2.387079 1.786347 0.000000 3.458760 7.305397 2.650785 4.324205 5.324917 6.132555 6.073082 3.816600 2.136817 3.492837 1.094545 5.032749 4.105750 2.161984 3.978911 5.193422 2.773576 4.955964 5.991180 5.292934 5.866061 6.485048 2.491923 3.660746 4.164677 0.000000 3.317536 5.824012 2.713774 3.618865 5.221197 5.801571 6.370583 3.259705 2.142660 2.770514 1.095584 4.731305 3.036177 2.169151 3.024265 3.819704 2.785758 3.779607 4.456339 5.607235 4.415798 6.414653 3.055001 2.446289 3.641652 1.763302 0.000000 4.593157 7.888620 2.588073 2.545150 2.069505 3.292204 3.937997 2.134462 3.617661 3.663510 4.963237 1.089310 3.482859 6.153652 4.404659 4.253811 7.477079 5.688503 5.567934 2.686646 6.158626 4.131945 3.776918 4.497887 4.113462 5.201077 5.166980 0.000000 4.597684 6.665453 3.338730 2.576184 2.071173 2.599089 4.225349 2.152592 4.354688 3.970895 5.513094 1.088581 2.801443 6.741898 3.847056 3.125462 7.964128 4.862440 4.303628 3.315377 5.032420 3.819624 4.874400 4.457535 4.579129 5.916167 5.367068 1.778754 0.000000 5.764101 7.623245 4.141700 4.231050 7.006329 7.808919 8.414520 4.669957 2.774216 2.813291 2.164140 6.123896 4.886728 1.096068 5.341464 5.261725 2.157759 6.048627 5.982800 7.422974 6.325866 8.563820 3.107940 2.492811 2.913949 3.067324 2.519102 6.240376 6.660170 0.000000 5.834118 8.796149 4.084240 4.830176 7.065239 8.039278 8.174891 5.056238 2.755114 3.511649 2.157229 6.340271 5.597765 1.096323 5.920233 6.313757 2.161774 6.833188 7.184896 7.171120 7.398587 8.599089 2.543520 3.679422 3.532525 2.506363 3.067882 6.249316 7.090187 1.756120 0.000000 4.921639 4.862775 3.922097 2.370387 4.341253 4.495186 6.362422 2.656186 4.187204 3.158035 4.874685 3.344838 2.139598 5.761227 3.368417 1.081732 6.783276 3.851892 2.132756 5.565475 3.363199 5.743677 5.073062 2.869990 3.842082 5.666318 4.345920 4.090813 2.923366 5.327636 6.433259 0.000000 6.796108 8.700400 5.929135 6.580769 8.805206 9.537473 9.804772 6.728371 4.710579 5.211957 3.497008 8.183334 6.748885 2.180763 6.763017 7.252190 1.093850 7.246028 7.716819 8.985761 7.695902 10.067197 4.879264 4.856758 5.365198 3.778157 3.791967 8.326533 8.841871 2.500602 2.505092 7.536568 0.000000 5.470945 7.007854 5.177812 5.899839 7.804322 8.342820 8.770022 5.815646 4.221810 4.705620 2.804674 7.309885 5.502417 2.176362 5.315246 5.987161 1.094833 5.618668 6.273950 8.081711 6.082333 8.866377 4.756668 4.151074 5.191048 3.134459 2.601940 7.664724 7.915403 2.518333 3.077144 6.456128 1.768939 0.000000 5.546055 8.276262 5.134622 6.349643 7.860722 8.562983 8.541303 6.135346 4.212119 5.159677 2.800540 7.496814 6.148930 2.176581 5.901598 6.938070 1.094846 6.461443 7.437750 7.852397 7.199045 8.903084 4.409473 4.962779 5.567740 2.584491 3.140018 7.675935 8.286488 3.074352 2.523628 7.403571 1.769146 1.768042 0.000000 2.766836 2.860933 5.049889 5.800605 5.157429 4.644988 5.619567 4.770385 5.683125 5.968253 5.224393 5.507094 3.417267 6.414130 2.152845 3.851506 6.527224 1.081353 3.401172 5.692424 2.151545 4.947620 6.683229 5.527136 7.045339 5.271216 4.283024 6.484196 5.760582 6.652579 7.317223 4.933233 7.528875 5.840228 6.591837 0.000000 5.625097 2.881184 5.771273 4.720173 5.923707 5.561829 7.569276 4.665736 6.019144 5.170128 6.188035 5.363371 3.423574 6.986736 3.867594 2.152651 7.582751 3.402613 1.081982 7.122341 2.155611 6.655391 7.046856 4.483780 5.923180 6.919306 5.311797 6.295427 4.908862 6.542698 7.889661 2.463299 8.314747 6.921184 8.215753 4.297788 0.000000 3.876466 8.539506 3.138640 4.593242 2.129715 3.236875 2.153297 3.554750 4.439253 5.275179 5.324705 2.831677 4.519674 6.691140 4.684102 5.734647 7.734181 5.966373 6.830161 1.078311 6.908903 3.156456 4.461124 6.039745 5.893789 5.008757 5.604358 2.616865 3.773975 7.179256 6.708068 6.004489 8.691695 7.980905 7.560077 6.384048 7.770601 0.000000 4.117769 6.820472 5.632841 6.539188 3.133861 2.098986 2.153776 5.246384 7.046592 7.491667 7.509618 4.482150 4.987497 9.038584 4.514908 5.772464 9.740608 4.962770 6.141223 3.140289 5.763203 1.078753 7.619034 7.763780 8.412278 7.292840 7.151489 5.173605 4.679730 9.405793 9.496472 6.397195 10.817998 9.520693 9.612986 5.033082 6.971141 4.169548 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2381979 0.2312357 0.1544698 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.00D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.97D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 617 615 615 617 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26283172081 -1817.26283172 1 1.811349249708e+03 -8.682990480500e+03 2.851197901887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 12043 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= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.15D+02 5.40D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 3.83D+01 1.11D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.23D-01 5.29D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.38D-03 3.25D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.11D-06 1.79D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 9.24D-09 7.57D-06. 49 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.47D-11 3.78D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 1.85D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 9.50D-15 Solved reduced A of dimension 742 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.984 35.491 338.849 -22.754 18.856 318.704 286.998 42.322 355.584 -25.529 25.914 348.719 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103582.100S Wed Sep 8 22:25:13 2021 -2.56144438e+00 2.14871844e-01 1.67683943e+00 2.82984492e+02 3.54910113e+01 3.38849197e+02 -2.27537143e+01 1.88563600e+01 3.18704078e+02 -8.0341 -0.0018 -0.0016 -0.0014 2.7159 4.6740 22.4097 26.5891 43.5697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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-0.000000185 0.000002824 0.000003833 -0.000001986 0.000000678 -0.000000979 -0.000000982 0.000000321 0.000001911 0.000001109 -0.000001450 0.000000748 0.000001118 -0.000001633 0.000003341 0.000003318 0.000001745 -0.000003541 -0.000002186 0.000003756 -0.000006899 0.000001838 -0.000001593 0.000005062 0.000001817 -0.000003893 -0.000003910 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF20 #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 propiconazole_RR CONF20 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2203.2236831791 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497758295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.369215 0.000000 2.965602 6.840354 0.000000 4.588500 6.672243 2.245484 0.000000 3.352109 6.859382 2.984203 3.675674 0.000000 3.465979 6.182507 4.012300 4.523558 1.362579 0.000000 3.606771 7.809847 4.382512 5.710287 2.192318 2.261904 0.000000 3.274218 6.104310 1.412244 1.419375 2.507236 3.334953 4.417755 0.000000 3.935147 7.226191 1.456717 2.350036 4.400460 5.396613 5.820087 2.327016 0.000000 4.770244 6.908456 2.349892 1.440176 4.724242 5.605166 6.538547 2.273919 1.540908 0.000000 3.761489 6.887155 2.458253 3.593355 5.312302 6.112694 6.425490 3.364038 1.521107 2.574557 0.000000 3.880353 6.842839 2.413787 2.349258 1.450722 2.464697 3.602403 1.537040 3.592944 3.564293 4.756517 0.000000 2.786693 4.564990 2.466089 2.432393 3.064654 3.283218 4.739786 1.542672 3.172424 3.002022 3.621251 2.567399 0.000000 5.241401 7.773396 3.823497 4.492403 6.760125 7.594718 7.928683 4.640753 2.536863 3.158699 1.532485 6.057658 4.906710 0.000000 1.761942 4.016458 3.012519 3.728348 3.408893 3.333874 4.474235 2.620451 3.795560 4.045687 3.777608 3.471209 1.400291 5.150167 0.000000 4.050661 4.013228 3.662588 2.754141 4.044697 4.040442 5.859612 2.513391 4.072395 3.378944 4.511479 3.346699 1.400406 5.545442 2.387723 0.000000 5.705054 7.887192 4.998812 5.839789 7.811920 8.509234 8.756757 5.825475 3.898968 4.554410 2.541900 7.274178 5.799745 1.529750 5.732904 6.409751 0.000000 2.670888 2.719732 4.373555 4.831461 4.557043 4.140627 5.423022 3.893667 4.989460 5.082082 4.726991 4.689527 2.441628 5.933912 1.394961 2.770169 6.257433 0.000000 4.543521 2.730299 4.851085 4.116888 5.054078 4.733331 6.624396 3.822115 5.208099 4.564506 5.343757 4.594638 2.446822 6.289468 2.785629 1.388767 6.897134 2.420519 0.000000 3.433426 7.772733 3.296694 4.570584 1.344059 2.210683 1.325779 3.373165 4.726781 5.406603 5.537358 2.513083 4.045947 6.995256 4.108694 5.205196 7.979639 5.288009 6.187003 0.000000 3.975302 1.762312 5.114712 4.966274 5.249882 4.761161 6.417927 4.342263 5.571388 5.277446 5.413456 5.131497 2.802729 6.444150 2.396172 2.384681 6.807230 1.386852 1.388798 6.203049 0.000000 3.566507 6.837047 4.661374 5.609121 2.093526 1.320735 1.362657 4.317425 6.099205 6.567536 6.676935 3.493277 4.283211 8.201477 3.988947 5.190136 9.004977 4.713863 5.776475 2.098776 5.552936 0.000000 4.693110 8.314825 2.048364 2.948812 4.852128 6.001284 6.145851 3.073659 1.092418 2.184949 2.159430 4.049258 4.161549 2.776641 4.786888 5.069038 4.196788 6.029255 6.259543 4.978877 6.650803 6.618626 0.000000 4.827551 6.171913 2.995619 2.084234 5.259387 5.935874 7.054748 2.758117 2.191634 1.094558 2.616370 4.181823 2.903699 3.040659 3.845496 2.992581 4.220730 4.634667 3.951123 6.036852 4.659910 6.930353 3.023960 0.000000 5.809552 7.854301 3.187538 2.053295 5.506378 6.473345 7.353700 3.174881 2.214215 1.087970 3.255605 4.242457 4.038646 3.427018 5.130029 4.269382 4.895258 6.149726 5.444302 6.147152 6.263952 7.452259 2.387079 1.786347 0.000000 3.458760 7.305397 2.650785 4.324205 5.324917 6.132555 6.073082 3.816600 2.136817 3.492837 1.094545 5.032749 4.105750 2.161984 3.978911 5.193422 2.773576 4.955964 5.991180 5.292934 5.866061 6.485048 2.491923 3.660746 4.164677 0.000000 3.317536 5.824012 2.713774 3.618865 5.221197 5.801571 6.370583 3.259705 2.142660 2.770514 1.095584 4.731305 3.036177 2.169151 3.024265 3.819704 2.785758 3.779607 4.456339 5.607235 4.415798 6.414653 3.055001 2.446289 3.641652 1.763302 0.000000 4.593157 7.888620 2.588073 2.545150 2.069505 3.292204 3.937997 2.134462 3.617661 3.663510 4.963237 1.089310 3.482859 6.153652 4.404659 4.253811 7.477079 5.688503 5.567934 2.686646 6.158626 4.131945 3.776918 4.497887 4.113462 5.201077 5.166980 0.000000 4.597684 6.665453 3.338730 2.576184 2.071173 2.599089 4.225349 2.152592 4.354688 3.970895 5.513094 1.088581 2.801443 6.741898 3.847056 3.125462 7.964128 4.862440 4.303628 3.315377 5.032420 3.819624 4.874400 4.457535 4.579129 5.916167 5.367068 1.778754 0.000000 5.764101 7.623245 4.141700 4.231050 7.006329 7.808919 8.414520 4.669957 2.774216 2.813291 2.164140 6.123896 4.886728 1.096068 5.341464 5.261725 2.157759 6.048627 5.982800 7.422974 6.325866 8.563820 3.107940 2.492811 2.913949 3.067324 2.519102 6.240376 6.660170 0.000000 5.834118 8.796149 4.084240 4.830176 7.065239 8.039278 8.174891 5.056238 2.755114 3.511649 2.157229 6.340271 5.597765 1.096323 5.920233 6.313757 2.161774 6.833188 7.184896 7.171120 7.398587 8.599089 2.543520 3.679422 3.532525 2.506363 3.067882 6.249316 7.090187 1.756120 0.000000 4.921639 4.862775 3.922097 2.370387 4.341253 4.495186 6.362422 2.656186 4.187204 3.158035 4.874685 3.344838 2.139598 5.761227 3.368417 1.081732 6.783276 3.851892 2.132756 5.565475 3.363199 5.743677 5.073062 2.869990 3.842082 5.666318 4.345920 4.090813 2.923366 5.327636 6.433259 0.000000 6.796108 8.700400 5.929135 6.580769 8.805206 9.537473 9.804772 6.728371 4.710579 5.211957 3.497008 8.183334 6.748885 2.180763 6.763017 7.252190 1.093850 7.246028 7.716819 8.985761 7.695902 10.067197 4.879264 4.856758 5.365198 3.778157 3.791967 8.326533 8.841871 2.500602 2.505092 7.536568 0.000000 5.470945 7.007854 5.177812 5.899839 7.804322 8.342820 8.770022 5.815646 4.221810 4.705620 2.804674 7.309885 5.502417 2.176362 5.315246 5.987161 1.094833 5.618668 6.273950 8.081711 6.082333 8.866377 4.756668 4.151074 5.191048 3.134459 2.601940 7.664724 7.915403 2.518333 3.077144 6.456128 1.768939 0.000000 5.546055 8.276262 5.134622 6.349643 7.860722 8.562983 8.541303 6.135346 4.212119 5.159677 2.800540 7.496814 6.148930 2.176581 5.901598 6.938070 1.094846 6.461443 7.437750 7.852397 7.199045 8.903084 4.409473 4.962779 5.567740 2.584491 3.140018 7.675935 8.286488 3.074352 2.523628 7.403571 1.769146 1.768042 0.000000 2.766836 2.860933 5.049889 5.800605 5.157429 4.644988 5.619567 4.770385 5.683125 5.968253 5.224393 5.507094 3.417267 6.414130 2.152845 3.851506 6.527224 1.081353 3.401172 5.692424 2.151545 4.947620 6.683229 5.527136 7.045339 5.271216 4.283024 6.484196 5.760582 6.652579 7.317223 4.933233 7.528875 5.840228 6.591837 0.000000 5.625097 2.881184 5.771273 4.720173 5.923707 5.561829 7.569276 4.665736 6.019144 5.170128 6.188035 5.363371 3.423574 6.986736 3.867594 2.152651 7.582751 3.402613 1.081982 7.122341 2.155611 6.655391 7.046856 4.483780 5.923180 6.919306 5.311797 6.295427 4.908862 6.542698 7.889661 2.463299 8.314747 6.921184 8.215753 4.297788 0.000000 3.876466 8.539506 3.138640 4.593242 2.129715 3.236875 2.153297 3.554750 4.439253 5.275179 5.324705 2.831677 4.519674 6.691140 4.684102 5.734647 7.734181 5.966373 6.830161 1.078311 6.908903 3.156456 4.461124 6.039745 5.893789 5.008757 5.604358 2.616865 3.773975 7.179256 6.708068 6.004489 8.691695 7.980905 7.560077 6.384048 7.770601 0.000000 4.117769 6.820472 5.632841 6.539188 3.133861 2.098986 2.153776 5.246384 7.046592 7.491667 7.509618 4.482150 4.987497 9.038584 4.514908 5.772464 9.740608 4.962770 6.141223 3.140289 5.763203 1.078753 7.619034 7.763780 8.412278 7.292840 7.151489 5.173605 4.679730 9.405793 9.496472 6.397195 10.817998 9.520693 9.612986 5.033082 6.971141 4.169548 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2381979 0.2312357 0.1544698 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.00D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.97D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 617 615 615 617 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26283172098 -1817.26283172094 0.000000000040 -1817.26283172079 0.000000000148 -1817.26283172 3 1.811349249678e+03 -8.682990483111e+03 2.851197904529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT2106.700S Wed Sep 8 22:26:51 2021 GINC-DEPAZ06 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2628317 RMSD=5.836e-10 Dipole=-2.3968111,0.3819135,-1.8784027 Quadrupole=2.6266785,-0.4315085,-2.1951701,-5.3680151,-2.2410141,-5.9164233 PG=C01 [X(C15H17Cl2N3O2)] 0 0.2682355077 -0.2374186185 1.993259497 0 1.7392536402 -4.4388808078 -1.0087889776 0 -1.1796548525 1.628280935 0.1994994466 0 -0.9827501845 1.5655693479 -2.0364552027 0 1.7276445443 2.286711577 0.339317672 0 2.8246990404 1.4812123374 0.4046089611 0 2.5130224679 2.5607091315 2.3677074674 0 -0.2674410617 1.3235357509 -0.8346325212 0 -2.5268592661 1.3477049745 -0.2783509306 0 -2.32089336 1.0964652943 -1.784622341 0 -3.1477856545 0.1814225004 0.4753091152 0 0.8788986012 2.3474475658 -0.835644783 0 0.2298227594 -0.1361530611 -0.791327693 0 -4.6016534327 -0.0717789421 0.062190804 0 0.4749818169 -0.8835589231 0.3671608326 0 0.4928827484 -0.7598196964 -2.0172869466 0 -5.2280919365 -1.2345226513 0.8340310673 0 0.9319449916 -2.2002155124 0.3078626709 0 0.9539325818 -2.0666176135 -2.1088661577 0 1.5568043463 2.9093667117 1.5181346889 0 1.1627251731 -2.7752719081 -0.9328661907 0 3.2540248323 1.6805348697 1.63761017 0 -3.1036562711 2.259839566 -0.1089604854 0 -2.3932584078 0.0311716992 -2.0253916997 0 -2.9977207803 1.665542088 -2.4184481105 0 -3.1022843819 0.3979529728 1.5472568333 0 -2.543849976 -0.7155592798 0.2992688948 0 0.4317978938 3.3396255083 -0.8833867906 0 1.4974280358 2.1844832679 -1.7164812112 0 -4.6497572542 -0.2802281126 -1.0127970846 0 -5.1870392777 0.8402009461 0.2281401365 0 0.3211274213 -0.2018710131 -2.9279665981 0 -6.266276204 -1.3999953213 0.5318704467 0 -4.6756172153 -2.1633961374 0.6590311062 0 -5.2188592867 -1.0397951196 1.9113818543 0 1.10738966 -2.7573409149 1.21789269 0 1.1421445066 -2.5197766647 -3.0731833393 0 0.7476908207 3.5981974221 1.7014408497 0 4.1326461761 1.1844388207 2.0192123217 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF20 #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 propiconazole_RR CONF20 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2203.2236831791 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497758295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.369215 0.000000 2.965602 6.840354 0.000000 4.588500 6.672243 2.245484 0.000000 3.352109 6.859382 2.984203 3.675674 0.000000 3.465979 6.182507 4.012300 4.523558 1.362579 0.000000 3.606771 7.809847 4.382512 5.710287 2.192318 2.261904 0.000000 3.274218 6.104310 1.412244 1.419375 2.507236 3.334953 4.417755 0.000000 3.935147 7.226191 1.456717 2.350036 4.400460 5.396613 5.820087 2.327016 0.000000 4.770244 6.908456 2.349892 1.440176 4.724242 5.605166 6.538547 2.273919 1.540908 0.000000 3.761489 6.887155 2.458253 3.593355 5.312302 6.112694 6.425490 3.364038 1.521107 2.574557 0.000000 3.880353 6.842839 2.413787 2.349258 1.450722 2.464697 3.602403 1.537040 3.592944 3.564293 4.756517 0.000000 2.786693 4.564990 2.466089 2.432393 3.064654 3.283218 4.739786 1.542672 3.172424 3.002022 3.621251 2.567399 0.000000 5.241401 7.773396 3.823497 4.492403 6.760125 7.594718 7.928683 4.640753 2.536863 3.158699 1.532485 6.057658 4.906710 0.000000 1.761942 4.016458 3.012519 3.728348 3.408893 3.333874 4.474235 2.620451 3.795560 4.045687 3.777608 3.471209 1.400291 5.150167 0.000000 4.050661 4.013228 3.662588 2.754141 4.044697 4.040442 5.859612 2.513391 4.072395 3.378944 4.511479 3.346699 1.400406 5.545442 2.387723 0.000000 5.705054 7.887192 4.998812 5.839789 7.811920 8.509234 8.756757 5.825475 3.898968 4.554410 2.541900 7.274178 5.799745 1.529750 5.732904 6.409751 0.000000 2.670888 2.719732 4.373555 4.831461 4.557043 4.140627 5.423022 3.893667 4.989460 5.082082 4.726991 4.689527 2.441628 5.933912 1.394961 2.770169 6.257433 0.000000 4.543521 2.730299 4.851085 4.116888 5.054078 4.733331 6.624396 3.822115 5.208099 4.564506 5.343757 4.594638 2.446822 6.289468 2.785629 1.388767 6.897134 2.420519 0.000000 3.433426 7.772733 3.296694 4.570584 1.344059 2.210683 1.325779 3.373165 4.726781 5.406603 5.537358 2.513083 4.045947 6.995256 4.108694 5.205196 7.979639 5.288009 6.187003 0.000000 3.975302 1.762312 5.114712 4.966274 5.249882 4.761161 6.417927 4.342263 5.571388 5.277446 5.413456 5.131497 2.802729 6.444150 2.396172 2.384681 6.807230 1.386852 1.388798 6.203049 0.000000 3.566507 6.837047 4.661374 5.609121 2.093526 1.320735 1.362657 4.317425 6.099205 6.567536 6.676935 3.493277 4.283211 8.201477 3.988947 5.190136 9.004977 4.713863 5.776475 2.098776 5.552936 0.000000 4.693110 8.314825 2.048364 2.948812 4.852128 6.001284 6.145851 3.073659 1.092418 2.184949 2.159430 4.049258 4.161549 2.776641 4.786888 5.069038 4.196788 6.029255 6.259543 4.978877 6.650803 6.618626 0.000000 4.827551 6.171913 2.995619 2.084234 5.259387 5.935874 7.054748 2.758117 2.191634 1.094558 2.616370 4.181823 2.903699 3.040659 3.845496 2.992581 4.220730 4.634667 3.951123 6.036852 4.659910 6.930353 3.023960 0.000000 5.809552 7.854301 3.187538 2.053295 5.506378 6.473345 7.353700 3.174881 2.214215 1.087970 3.255605 4.242457 4.038646 3.427018 5.130029 4.269382 4.895258 6.149726 5.444302 6.147152 6.263952 7.452259 2.387079 1.786347 0.000000 3.458760 7.305397 2.650785 4.324205 5.324917 6.132555 6.073082 3.816600 2.136817 3.492837 1.094545 5.032749 4.105750 2.161984 3.978911 5.193422 2.773576 4.955964 5.991180 5.292934 5.866061 6.485048 2.491923 3.660746 4.164677 0.000000 3.317536 5.824012 2.713774 3.618865 5.221197 5.801571 6.370583 3.259705 2.142660 2.770514 1.095584 4.731305 3.036177 2.169151 3.024265 3.819704 2.785758 3.779607 4.456339 5.607235 4.415798 6.414653 3.055001 2.446289 3.641652 1.763302 0.000000 4.593157 7.888620 2.588073 2.545150 2.069505 3.292204 3.937997 2.134462 3.617661 3.663510 4.963237 1.089310 3.482859 6.153652 4.404659 4.253811 7.477079 5.688503 5.567934 2.686646 6.158626 4.131945 3.776918 4.497887 4.113462 5.201077 5.166980 0.000000 4.597684 6.665453 3.338730 2.576184 2.071173 2.599089 4.225349 2.152592 4.354688 3.970895 5.513094 1.088581 2.801443 6.741898 3.847056 3.125462 7.964128 4.862440 4.303628 3.315377 5.032420 3.819624 4.874400 4.457535 4.579129 5.916167 5.367068 1.778754 0.000000 5.764101 7.623245 4.141700 4.231050 7.006329 7.808919 8.414520 4.669957 2.774216 2.813291 2.164140 6.123896 4.886728 1.096068 5.341464 5.261725 2.157759 6.048627 5.982800 7.422974 6.325866 8.563820 3.107940 2.492811 2.913949 3.067324 2.519102 6.240376 6.660170 0.000000 5.834118 8.796149 4.084240 4.830176 7.065239 8.039278 8.174891 5.056238 2.755114 3.511649 2.157229 6.340271 5.597765 1.096323 5.920233 6.313757 2.161774 6.833188 7.184896 7.171120 7.398587 8.599089 2.543520 3.679422 3.532525 2.506363 3.067882 6.249316 7.090187 1.756120 0.000000 4.921639 4.862775 3.922097 2.370387 4.341253 4.495186 6.362422 2.656186 4.187204 3.158035 4.874685 3.344838 2.139598 5.761227 3.368417 1.081732 6.783276 3.851892 2.132756 5.565475 3.363199 5.743677 5.073062 2.869990 3.842082 5.666318 4.345920 4.090813 2.923366 5.327636 6.433259 0.000000 6.796108 8.700400 5.929135 6.580769 8.805206 9.537473 9.804772 6.728371 4.710579 5.211957 3.497008 8.183334 6.748885 2.180763 6.763017 7.252190 1.093850 7.246028 7.716819 8.985761 7.695902 10.067197 4.879264 4.856758 5.365198 3.778157 3.791967 8.326533 8.841871 2.500602 2.505092 7.536568 0.000000 5.470945 7.007854 5.177812 5.899839 7.804322 8.342820 8.770022 5.815646 4.221810 4.705620 2.804674 7.309885 5.502417 2.176362 5.315246 5.987161 1.094833 5.618668 6.273950 8.081711 6.082333 8.866377 4.756668 4.151074 5.191048 3.134459 2.601940 7.664724 7.915403 2.518333 3.077144 6.456128 1.768939 0.000000 5.546055 8.276262 5.134622 6.349643 7.860722 8.562983 8.541303 6.135346 4.212119 5.159677 2.800540 7.496814 6.148930 2.176581 5.901598 6.938070 1.094846 6.461443 7.437750 7.852397 7.199045 8.903084 4.409473 4.962779 5.567740 2.584491 3.140018 7.675935 8.286488 3.074352 2.523628 7.403571 1.769146 1.768042 0.000000 2.766836 2.860933 5.049889 5.800605 5.157429 4.644988 5.619567 4.770385 5.683125 5.968253 5.224393 5.507094 3.417267 6.414130 2.152845 3.851506 6.527224 1.081353 3.401172 5.692424 2.151545 4.947620 6.683229 5.527136 7.045339 5.271216 4.283024 6.484196 5.760582 6.652579 7.317223 4.933233 7.528875 5.840228 6.591837 0.000000 5.625097 2.881184 5.771273 4.720173 5.923707 5.561829 7.569276 4.665736 6.019144 5.170128 6.188035 5.363371 3.423574 6.986736 3.867594 2.152651 7.582751 3.402613 1.081982 7.122341 2.155611 6.655391 7.046856 4.483780 5.923180 6.919306 5.311797 6.295427 4.908862 6.542698 7.889661 2.463299 8.314747 6.921184 8.215753 4.297788 0.000000 3.876466 8.539506 3.138640 4.593242 2.129715 3.236875 2.153297 3.554750 4.439253 5.275179 5.324705 2.831677 4.519674 6.691140 4.684102 5.734647 7.734181 5.966373 6.830161 1.078311 6.908903 3.156456 4.461124 6.039745 5.893789 5.008757 5.604358 2.616865 3.773975 7.179256 6.708068 6.004489 8.691695 7.980905 7.560077 6.384048 7.770601 0.000000 4.117769 6.820472 5.632841 6.539188 3.133861 2.098986 2.153776 5.246384 7.046592 7.491667 7.509618 4.482150 4.987497 9.038584 4.514908 5.772464 9.740608 4.962770 6.141223 3.140289 5.763203 1.078753 7.619034 7.763780 8.412278 7.292840 7.151489 5.173605 4.679730 9.405793 9.496472 6.397195 10.817998 9.520693 9.612986 5.033082 6.971141 4.169548 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2381979 0.2312357 0.1544698 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.00D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.97D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 617 615 615 617 617 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26283172097 -1817.26283172080 0.000000000175 -1817.26283172071 0.000000000093 -1817.26283172 3 1.811349249678e+03 -8.682990483111e+03 2.851197904529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9744 249.24 0.0067 0.000 88 90 0.32234 88 91 0.26059 89 90 0.40129 89 91 -0.39341 -1817.08002418 2 Singlet-A 5.4592 227.11 0.0846 0.000 87 90 0.13508 88 90 -0.25772 88 91 0.18523 89 90 0.47583 89 91 0.38064 3 Singlet-A 5.5301 224.20 0.0075 0.000 86 90 0.12647 87 90 0.64226 87 91 0.11528 88 90 0.21695 4 Singlet-A 5.6681 218.74 0.0090 0.000 86 91 0.10913 87 90 -0.12042 87 91 0.63776 88 91 0.22035 5 Singlet-A 5.7575 215.35 0.0006 0.000 89 92 -0.36583 89 93 0.58528 6 Singlet-A 5.8451 212.12 0.0777 0.000 86 90 0.58939 87 90 -0.11794 87 91 -0.15332 88 90 0.12483 88 91 0.20965 89 91 0.18506 7 Singlet-A 5.9064 209.91 0.0574 0.000 86 91 0.52643 87 91 -0.14836 88 90 -0.27190 88 91 0.22968 89 91 -0.22182 8 Singlet-A 5.9633 207.91 0.1130 0.000 86 90 -0.17421 88 91 0.15729 89 92 0.53096 89 93 0.33608 9 Singlet-A 6.0182 206.02 0.0229 0.000 88 92 -0.32761 88 93 0.56880 10 Singlet-A 6.0740 204.12 0.0656 0.000 85 90 0.64368 88 90 -0.12951 89 91 -0.11477 PT47475.500S Wed Sep 8 23:00:05 2021 GINC-DEPAZ06 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2628317 RMSD=5.990e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 0.2682355077 -0.2374186185 1.993259497 0 1.7392536402 -4.4388808078 -1.0087889776 0 -1.1796548525 1.628280935 0.1994994466 0 -0.9827501845 1.5655693479 -2.0364552027 0 1.7276445443 2.286711577 0.339317672 0 2.8246990404 1.4812123374 0.4046089611 0 2.5130224679 2.5607091315 2.3677074674 0 -0.2674410617 1.3235357509 -0.8346325212 0 -2.5268592661 1.3477049745 -0.2783509306 0 -2.32089336 1.0964652943 -1.784622341 0 -3.1477856545 0.1814225004 0.4753091152 0 0.8788986012 2.3474475658 -0.835644783 0 0.2298227594 -0.1361530611 -0.791327693 0 -4.6016534327 -0.0717789421 0.062190804 0 0.4749818169 -0.8835589231 0.3671608326 0 0.4928827484 -0.7598196964 -2.0172869466 0 -5.2280919365 -1.2345226513 0.8340310673 0 0.9319449916 -2.2002155124 0.3078626709 0 0.9539325818 -2.0666176135 -2.1088661577 0 1.5568043463 2.9093667117 1.5181346889 0 1.1627251731 -2.7752719081 -0.9328661907 0 3.2540248323 1.6805348697 1.63761017 0 -3.1036562711 2.259839566 -0.1089604854 0 -2.3932584078 0.0311716992 -2.0253916997 0 -2.9977207803 1.665542088 -2.4184481105 0 -3.1022843819 0.3979529728 1.5472568333 0 -2.543849976 -0.7155592798 0.2992688948 0 0.4317978938 3.3396255083 -0.8833867906 0 1.4974280358 2.1844832679 -1.7164812112 0 -4.6497572542 -0.2802281126 -1.0127970846 0 -5.1870392777 0.8402009461 0.2281401365 0 0.3211274213 -0.2018710131 -2.9279665981 0 -6.266276204 -1.3999953213 0.5318704467 0 -4.6756172153 -2.1633961374 0.6590311062 0 -5.2188592867 -1.0397951196 1.9113818543 0 1.10738966 -2.7573409149 1.21789269 0 1.1421445066 -2.5197766647 -3.0731833393 0 0.7476908207 3.5981974221 1.7014408497 0 4.1326461761 1.1844388207 2.0192123217 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF20 #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 propiconazole_RR CONF20 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2203.2236831791 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497758295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.369215 0.000000 2.965602 6.840354 0.000000 4.588500 6.672243 2.245484 0.000000 3.352109 6.859382 2.984203 3.675674 0.000000 3.465979 6.182507 4.012300 4.523558 1.362579 0.000000 3.606771 7.809847 4.382512 5.710287 2.192318 2.261904 0.000000 3.274218 6.104310 1.412244 1.419375 2.507236 3.334953 4.417755 0.000000 3.935147 7.226191 1.456717 2.350036 4.400460 5.396613 5.820087 2.327016 0.000000 4.770244 6.908456 2.349892 1.440176 4.724242 5.605166 6.538547 2.273919 1.540908 0.000000 3.761489 6.887155 2.458253 3.593355 5.312302 6.112694 6.425490 3.364038 1.521107 2.574557 0.000000 3.880353 6.842839 2.413787 2.349258 1.450722 2.464697 3.602403 1.537040 3.592944 3.564293 4.756517 0.000000 2.786693 4.564990 2.466089 2.432393 3.064654 3.283218 4.739786 1.542672 3.172424 3.002022 3.621251 2.567399 0.000000 5.241401 7.773396 3.823497 4.492403 6.760125 7.594718 7.928683 4.640753 2.536863 3.158699 1.532485 6.057658 4.906710 0.000000 1.761942 4.016458 3.012519 3.728348 3.408893 3.333874 4.474235 2.620451 3.795560 4.045687 3.777608 3.471209 1.400291 5.150167 0.000000 4.050661 4.013228 3.662588 2.754141 4.044697 4.040442 5.859612 2.513391 4.072395 3.378944 4.511479 3.346699 1.400406 5.545442 2.387723 0.000000 5.705054 7.887192 4.998812 5.839789 7.811920 8.509234 8.756757 5.825475 3.898968 4.554410 2.541900 7.274178 5.799745 1.529750 5.732904 6.409751 0.000000 2.670888 2.719732 4.373555 4.831461 4.557043 4.140627 5.423022 3.893667 4.989460 5.082082 4.726991 4.689527 2.441628 5.933912 1.394961 2.770169 6.257433 0.000000 4.543521 2.730299 4.851085 4.116888 5.054078 4.733331 6.624396 3.822115 5.208099 4.564506 5.343757 4.594638 2.446822 6.289468 2.785629 1.388767 6.897134 2.420519 0.000000 3.433426 7.772733 3.296694 4.570584 1.344059 2.210683 1.325779 3.373165 4.726781 5.406603 5.537358 2.513083 4.045947 6.995256 4.108694 5.205196 7.979639 5.288009 6.187003 0.000000 3.975302 1.762312 5.114712 4.966274 5.249882 4.761161 6.417927 4.342263 5.571388 5.277446 5.413456 5.131497 2.802729 6.444150 2.396172 2.384681 6.807230 1.386852 1.388798 6.203049 0.000000 3.566507 6.837047 4.661374 5.609121 2.093526 1.320735 1.362657 4.317425 6.099205 6.567536 6.676935 3.493277 4.283211 8.201477 3.988947 5.190136 9.004977 4.713863 5.776475 2.098776 5.552936 0.000000 4.693110 8.314825 2.048364 2.948812 4.852128 6.001284 6.145851 3.073659 1.092418 2.184949 2.159430 4.049258 4.161549 2.776641 4.786888 5.069038 4.196788 6.029255 6.259543 4.978877 6.650803 6.618626 0.000000 4.827551 6.171913 2.995619 2.084234 5.259387 5.935874 7.054748 2.758117 2.191634 1.094558 2.616370 4.181823 2.903699 3.040659 3.845496 2.992581 4.220730 4.634667 3.951123 6.036852 4.659910 6.930353 3.023960 0.000000 5.809552 7.854301 3.187538 2.053295 5.506378 6.473345 7.353700 3.174881 2.214215 1.087970 3.255605 4.242457 4.038646 3.427018 5.130029 4.269382 4.895258 6.149726 5.444302 6.147152 6.263952 7.452259 2.387079 1.786347 0.000000 3.458760 7.305397 2.650785 4.324205 5.324917 6.132555 6.073082 3.816600 2.136817 3.492837 1.094545 5.032749 4.105750 2.161984 3.978911 5.193422 2.773576 4.955964 5.991180 5.292934 5.866061 6.485048 2.491923 3.660746 4.164677 0.000000 3.317536 5.824012 2.713774 3.618865 5.221197 5.801571 6.370583 3.259705 2.142660 2.770514 1.095584 4.731305 3.036177 2.169151 3.024265 3.819704 2.785758 3.779607 4.456339 5.607235 4.415798 6.414653 3.055001 2.446289 3.641652 1.763302 0.000000 4.593157 7.888620 2.588073 2.545150 2.069505 3.292204 3.937997 2.134462 3.617661 3.663510 4.963237 1.089310 3.482859 6.153652 4.404659 4.253811 7.477079 5.688503 5.567934 2.686646 6.158626 4.131945 3.776918 4.497887 4.113462 5.201077 5.166980 0.000000 4.597684 6.665453 3.338730 2.576184 2.071173 2.599089 4.225349 2.152592 4.354688 3.970895 5.513094 1.088581 2.801443 6.741898 3.847056 3.125462 7.964128 4.862440 4.303628 3.315377 5.032420 3.819624 4.874400 4.457535 4.579129 5.916167 5.367068 1.778754 0.000000 5.764101 7.623245 4.141700 4.231050 7.006329 7.808919 8.414520 4.669957 2.774216 2.813291 2.164140 6.123896 4.886728 1.096068 5.341464 5.261725 2.157759 6.048627 5.982800 7.422974 6.325866 8.563820 3.107940 2.492811 2.913949 3.067324 2.519102 6.240376 6.660170 0.000000 5.834118 8.796149 4.084240 4.830176 7.065239 8.039278 8.174891 5.056238 2.755114 3.511649 2.157229 6.340271 5.597765 1.096323 5.920233 6.313757 2.161774 6.833188 7.184896 7.171120 7.398587 8.599089 2.543520 3.679422 3.532525 2.506363 3.067882 6.249316 7.090187 1.756120 0.000000 4.921639 4.862775 3.922097 2.370387 4.341253 4.495186 6.362422 2.656186 4.187204 3.158035 4.874685 3.344838 2.139598 5.761227 3.368417 1.081732 6.783276 3.851892 2.132756 5.565475 3.363199 5.743677 5.073062 2.869990 3.842082 5.666318 4.345920 4.090813 2.923366 5.327636 6.433259 0.000000 6.796108 8.700400 5.929135 6.580769 8.805206 9.537473 9.804772 6.728371 4.710579 5.211957 3.497008 8.183334 6.748885 2.180763 6.763017 7.252190 1.093850 7.246028 7.716819 8.985761 7.695902 10.067197 4.879264 4.856758 5.365198 3.778157 3.791967 8.326533 8.841871 2.500602 2.505092 7.536568 0.000000 5.470945 7.007854 5.177812 5.899839 7.804322 8.342820 8.770022 5.815646 4.221810 4.705620 2.804674 7.309885 5.502417 2.176362 5.315246 5.987161 1.094833 5.618668 6.273950 8.081711 6.082333 8.866377 4.756668 4.151074 5.191048 3.134459 2.601940 7.664724 7.915403 2.518333 3.077144 6.456128 1.768939 0.000000 5.546055 8.276262 5.134622 6.349643 7.860722 8.562983 8.541303 6.135346 4.212119 5.159677 2.800540 7.496814 6.148930 2.176581 5.901598 6.938070 1.094846 6.461443 7.437750 7.852397 7.199045 8.903084 4.409473 4.962779 5.567740 2.584491 3.140018 7.675935 8.286488 3.074352 2.523628 7.403571 1.769146 1.768042 0.000000 2.766836 2.860933 5.049889 5.800605 5.157429 4.644988 5.619567 4.770385 5.683125 5.968253 5.224393 5.507094 3.417267 6.414130 2.152845 3.851506 6.527224 1.081353 3.401172 5.692424 2.151545 4.947620 6.683229 5.527136 7.045339 5.271216 4.283024 6.484196 5.760582 6.652579 7.317223 4.933233 7.528875 5.840228 6.591837 0.000000 5.625097 2.881184 5.771273 4.720173 5.923707 5.561829 7.569276 4.665736 6.019144 5.170128 6.188035 5.363371 3.423574 6.986736 3.867594 2.152651 7.582751 3.402613 1.081982 7.122341 2.155611 6.655391 7.046856 4.483780 5.923180 6.919306 5.311797 6.295427 4.908862 6.542698 7.889661 2.463299 8.314747 6.921184 8.215753 4.297788 0.000000 3.876466 8.539506 3.138640 4.593242 2.129715 3.236875 2.153297 3.554750 4.439253 5.275179 5.324705 2.831677 4.519674 6.691140 4.684102 5.734647 7.734181 5.966373 6.830161 1.078311 6.908903 3.156456 4.461124 6.039745 5.893789 5.008757 5.604358 2.616865 3.773975 7.179256 6.708068 6.004489 8.691695 7.980905 7.560077 6.384048 7.770601 0.000000 4.117769 6.820472 5.632841 6.539188 3.133861 2.098986 2.153776 5.246384 7.046592 7.491667 7.509618 4.482150 4.987497 9.038584 4.514908 5.772464 9.740608 4.962770 6.141223 3.140289 5.763203 1.078753 7.619034 7.763780 8.412278 7.292840 7.151489 5.173605 4.679730 9.405793 9.496472 6.397195 10.817998 9.520693 9.612986 5.033082 6.971141 4.169548 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2381979 0.2312357 0.1544698 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.00D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 6.46D-07 NBFU= 1024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1140 1134 1134 1134 1140 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26736911915 -1817.33287611775 -0.065506998595 -1817.33278182880 0.000094288949 -1817.33332856125 -0.000546732449 -1817.33336753183 -0.000038970577 -1817.33337237018 -0.000004838359 -1817.33337304051 -0.000000670326 -1817.33337308241 -0.000000041903 -1817.33337308770 -0.000000005290 -1817.33337308793 -0.000000000224 -1817.33337308832 -0.000000000397 -1817.33337308786 0.000000000464 -1817.33337308818 -0.000000000317 -1817.33337309 13 1.811035062851e+03 -8.683097862186e+03 2.851548929062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT44020.100S Wed Sep 8 23:30:46 2021 GINC-DEPAZ06 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3333731 RMSD=2.247e-09 Dipole=-2.3580855,0.4261311,-1.8583257 Quadrupole=2.4780737,-0.4125316,-2.0655421,-5.2563483,-2.2834812,-5.8022571 PG=C01 [X(C15H17Cl2N3O2)] 0 0.2682355077 -0.2374186185 1.993259497 0 1.7392536402 -4.4388808078 -1.0087889776 0 -1.1796548525 1.628280935 0.1994994466 0 -0.9827501845 1.5655693479 -2.0364552027 0 1.7276445443 2.286711577 0.339317672 0 2.8246990404 1.4812123374 0.4046089611 0 2.5130224679 2.5607091315 2.3677074674 0 -0.2674410617 1.3235357509 -0.8346325212 0 -2.5268592661 1.3477049745 -0.2783509306 0 -2.32089336 1.0964652943 -1.784622341 0 -3.1477856545 0.1814225004 0.4753091152 0 0.8788986012 2.3474475658 -0.835644783 0 0.2298227594 -0.1361530611 -0.791327693 0 -4.6016534327 -0.0717789421 0.062190804 0 0.4749818169 -0.8835589231 0.3671608326 0 0.4928827484 -0.7598196964 -2.0172869466 0 -5.2280919365 -1.2345226513 0.8340310673 0 0.9319449916 -2.2002155124 0.3078626709 0 0.9539325818 -2.0666176135 -2.1088661577 0 1.5568043463 2.9093667117 1.5181346889 0 1.1627251731 -2.7752719081 -0.9328661907 0 3.2540248323 1.6805348697 1.63761017 0 -3.1036562711 2.259839566 -0.1089604854 0 -2.3932584078 0.0311716992 -2.0253916997 0 -2.9977207803 1.665542088 -2.4184481105 0 -3.1022843819 0.3979529728 1.5472568333 0 -2.543849976 -0.7155592798 0.2992688948 0 0.4317978938 3.3396255083 -0.8833867906 0 1.4974280358 2.1844832679 -1.7164812112 0 -4.6497572542 -0.2802281126 -1.0127970846 0 -5.1870392777 0.8402009461 0.2281401365 0 0.3211274213 -0.2018710131 -2.9279665981 0 -6.266276204 -1.3999953213 0.5318704467 0 -4.6756172153 -2.1633961374 0.6590311062 0 -5.2188592867 -1.0397951196 1.9113818543 0 1.10738966 -2.7573409149 1.21789269 0 1.1421445066 -2.5197766647 -3.0731833393 0 0.7476908207 3.5981974221 1.7014408497 0 4.1326461761 1.1844388207 2.0192123217